Supporting Information - Wiley-VCHS3 r) Table SB9: B1 enthalpies and free energies for PMe 3 reactions s) Table SB10: values for PMe 3 reactions t) Table SB11: Energies

Supporting Information

© Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2008

S1

A Two-State Reactivity SR Rationale for Counterintuitive Axial Ligand Effects

on the C-H Activation Reactivity of Nonheme Fe(IV)=O Oxidants

Hajime Hirao, Lawrence Que, Jr., Wonwoo Nam, Sason Shaik*

S2

Contents:

Full ref. for Gaussian

=== Part A (iron-oxo species, basis-set considerations, etc.) ===

a) Table SA1: Energies of KTMC(L)

b) Table SA2: Benchmark calculations (functional depepencence)

c) Table SA3: General consideration based on TSR

d) Table SA4: Difference between energy and free energy

e) Table SA5: FeO-H bond dissociation energy

f) Table SA6: Dipole moment of KTMC(L)

g) Figure SA1: Comparison of triplet-quintet gaps at various levels

h) Figure SA2: Plot of ∆E(Q–T) vs ∆qCT

i) Figure SA3: B3LYP/B1 optimized structures of [TMC(L)Fe(IV)=O]z

j) Figures SA4-SA5: Basis set effect on geometry

k) Figure SA6: Free energy estimation

l) Figure SA7: Blended TSR Patterns

m) Figures SA8/SA9: Performance of SSR in predicting experimental data

n) Figure SA10: Effect of point charge on δ-σ*xy gap

=== Part B (PR3 reactions) ===

o) Tables SB1-SB6: B1 group spin densities and charges for PMe3 reactions

p) Table SB7: B1 energies for PMe3 reactions

q) Table SB8: B2//B1 energies for PMe3 reactions

S3

r) Table SB9: B1 enthalpies and free energies for PMe3 reactions

s) Table SB10: <S2> values for PMe3 reactions

t) Table SB11: Energies for PPh3 reactions

u) Table SB12: B2//B1 energies for PPh3 reactions

v) Table SB13: B1 enthalpies and free energies for PPh3 reactions

w) Figure SB1: B3LYP/B1 energy scans for PMe3 reactions

x) Figures SB2-SB4: B3LYP/B1 optimized structures of RC, TS, and P for PMe3 reactions.

y) Figures SB5-SB10: Energy profiles for PMe3 reactions

z) Figure SB11: Change in electron occupation pattern along the reaction path

aa) Figure SB12: Natural orbitals of the change in atomic spin density

bb) Figure SB13: Energy scan for PPh3 reactions

cc) Figures SB14: B3LYP/B1 optimized structures of TS (PPh3)

dd) Figure SB15: Energy scan and TS optimization with solvation correction for the PMe3 reaction

with 5KTMC(AN)

ee) Figure SB16: Energy scan and TS optimization with solvation correction for the PPh3 reaction

with 5KTMC(AN)

ff) Figure SB17: Attempt to estimate ZPE for 5TSO optimized in solution

=== Part C (C6H8 reactions) ===

gg) Tables SC1-SC6: B1 group spin densities and charges

hh) Table SC7: B1 energies

ii) Table SC8: B2//B1 energies

jj) Table SC9: B1 enthalpies and free energies

kk) Table SC10: <S2> values

S4

ll) Table SC11: KIE

mm) Figure SC1: B3LYP/B1 energy scan

nn) Figures SC2-SC4: B3LYP/B1 optimized structures of RC, TS, and P

oo) Figures SC5-SC10: Energy profiles

pp) Figure SC11: Change in electron occupation pattern along the reaction path

qq) Figure SC12: Energy scan and TS optimization with solvation correction for the C6H8 reaction

with 5KTMC(AN)

rr) Figure SC13: Attempt to estimate ZPE for 5TSO optimized in solution

Cartesian coordinates

Reference for Gaussian 03 in Full

Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.;

Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi,

J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.;

Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.;

Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.;

Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.;

Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J.

J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck,

A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.;

Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox,

D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.;

Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A.; Gaussian, Inc., Wallingford CT,

S5

2004. Gaussian 03, Revision C.02.

S6

Part A

[TMC(L)Fe(IV)=O]z, basis-set considerations, etc.

S7

Table SA1. B3LYP energy data for iron-oxo species, 3,5KTMC(L).

(a) B3LYP/B1

Energy (au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv

(ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

3KTMC(AN) -1102.428308 0.0 0.532578 -1101.895730 0.0 -145.0008 0.0 0.0

5KTMC(AN) -1102.417286 6.9 0.529258 -1101.888028 4.8 -143.5981 8.3 6.2

1KTMC(AN) -1102.413562 9.3 0.531907 -1101.881654 8.8 -144.9924 9.3 8.8

3KTMC(TF) -1496.077809 0.0 0.512930 -1495.564879 0.0 -50.2270 0.0 0.0

5KTMC(TF) -1496.069886 5.0 0.509785 -1495.560101 3.0 -48.1827 7.0 5.0

1KTMC(TF) -1496.062543 9.6 0.512997 -1495.549546 9.6 -49.9834 9.8 9.9

3KTMC(SR) -1406.877654 0.0 0.504394 -1406.373260 0.0 -46.7013 0.0 0.0

5KTMC(SR) -1406.877339 0.2 0.501596 -1406.375742 -1.6 -44.4279 2.5 0.7

1KTMC(SR) -1406.864020 8.6 0.503730 -1406.360290 8.1 -46.0861 9.2 8.8

3KTMC(N3) -1134.134071 0.0 0.496943 -1133.637128 0.0 -50.9580 0.0 0.0

5KTMC(N3) -1134.129843 2.7 0.493859 -1133.635985 0.7 -48.6032 5.0 3.1

1KTMC(N3) -1134.119955 8.9 0.496528 -1133.623427 8.6 -50.5560 9.3 9.0

3KTMC(F) -1069.876601 0.0 0.486802 -1069.389799 0.0 -45.7006 0.0 0.0

5KTMC(F) -1069.866365 6.4 0.483625 -1069.382739 4.4 -44.5527 7.6 5.6

1KTMC(F) -1069.861654 9.4 0.486940 -1069.374714 9.5 -45.4581 9.6 9.7

3KTMC(NCS) -1461.012728 0.0 0.495116 -1460.517613 0.0 -53.0517 0.0 0.0

5KTMC(NCS) -1461.006517 3.9 0.492091 -1460.514426 2.0 -50.3610 6.6 4.7

S8

1KTMC(NCS) -1460.998855 8.7 0.495210 -1460.503645 8.8 -52.6501 9.1 9.2

(b) B3LYP/B2//B3LYP/B1

Energy (au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

3KTMC(AN) -1102.962717 0.0 0.532578 -1102.430139 0.0 -144.3117 0.0 0.0

5KTMC(AN) -1102.959032 2.3 0.529258 -1102.429774 0.2 -144.1472 2.5 0.4

1KTMC(AN) -1102.950087 7.9 0.531907 -1102.418180 7.5 -145.3925 6.8 6.4

3KTMC(TF) -1496.848809 0.0 0.512930 -1496.335879 0.0 -50.3185 0.0 0.0

5KTMC(TF) -1496.848074 0.5 0.509785 -1496.338289 -1.5 -48.1593 2.6 0.6

1KTMC(TF) -1496.833334 9.7 0.512997 -1496.320337 9.8 -49.8373 10.2 10.2

3KTMC(SR) -1407.410738 0.0 0.504394 -1406.906344 0.0 -45.7629 0.0 0.0

5KTMC(SR) -1407.414942 -2.6 0.501596 -1406.913346 -4.4 -44.2282 -1.1 -2.9

1KTMC(SR) -1407.396424 9.0 0.503730 -1406.892694 8.6 -45.1208 9.6 9.2

3KTMC(N3) -1134.716787 0.0 0.496943 -1134.219844 0.0 -50.0493 0.0 0.0

5KTMC(N3) -1134.718159 -0.9 0.493859 -1134.224300 -2.8 -47.4355 1.8 -0.2

1KTMC(N3) -1134.701917 9.3 0.496528 -1134.205389 9.1 -49.6793 9.7 9.4

3KTMC(F) -1070.390404 0.0 0.486802 -1069.903602 0.0 -44.4868 0.0 0.0

5KTMC(F) -1070.386446 2.5 0.483625 -1069.902821 0.5 -43.7974 3.2 1.2

1KTMC(F) -1070.375088 9.6 0.486940 -1069.888148 9.7 -45.1246 9.0 9.1

3KTMC(NCS) -1461.587650 0.0 0.495116 -1461.092534 0.0 -49.6509 0.0 0.0

5KTMC(NCS) -1461.586357 0.8 0.492091 -1461.094266 -1.1 -48.7759 1.7 -0.2

1KTMC(NCS) -1461.573109 9.1 0.495210 -1461.077899 9.2 -50.1943 8.6 8.6

S9

S10

(c) B3LYP/LACVP**//B3LYP/B1

Energy (au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

3KTMC(AN) -1102.714938 0.0 0.532578 -1102.182360 0.0 -144.6928 0.0 0.0

5KTMC(AN) -1102.704080 6.8 0.529258 -1102.174822 4.7 -143.4552 8.1 6.0

1KTMC(AN) -1102.700232 9.2 0.531907 -1102.168325 8.8 -144.6944 9.2 8.8

3KTMC(TF) -1496.456286 0.0 0.512930 -1495.943356 0.0 -48.2979 0.0 0.0

5KTMC(TF) -1496.449345 4.4 0.509785 -1495.939560 2.4 -46.3518 6.3 4.3

1KTMC(TF) -1496.440775 9.7 0.512997 -1495.927778 9.8 -48.0424 10.0 10.0

3KTMC(SR) -1407.151714 0.0 0.504394 -1406.647320 0.0 -45.6973 0.0 0.0

5KTMC(SR) -1407.152066 -0.2 0.501596 -1406.650470 -2.0 -43.5167 2.0 0.2

1KTMC(SR) -1407.138026 8.6 0.503730 -1406.634296 8.2 -45.0862 9.2 8.8

3KTMC(N3) -1134.447247 0.0 0.496943 -1133.950304 0.0 -49.3962 0.0 0.0

5KTMC(N3) -1134.444085 2.0 0.493859 -1133.950226 0.0 -47.1312 4.2 2.3

1KTMC(N3) -1134.432904 9.0 0.496528 -1133.936376 8.7 -49.0353 9.4 9.1

3KTMC(F) -1070.131045 0.0 0.486802 -1069.644243 0.0 -44.4846 0.0 0.0

5KTMC(F) -1070.122971 5.1 0.483625 -1069.639346 3.1 -43.3696 6.2 4.2

1KTMC(F) -1070.116384 9.2 0.486940 -1069.629444 9.3 -44.3188 9.4 9.5

3KTMC(NCS) -1461.309610 0.0 0.495116 -1460.814494 0.0 -51.3498 0.0 0.0

5KTMC(NCS) -1461.304199 3.4 0.492091 -1460.812108 1.5 -48.7352 6.0 4.1

1KTMC(NCS) -1461.295671 8.7 0.495210 -1460.800461 8.8 -48.7341 11.4 11.4

(d) B3LYP/LACV3P**//B3LYP/B1

S11

Energy (au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

3KTMC(AN) -1102.962131 0.0 0.532578 -1102.429553 0.0 -145.3577 0.0 0.0

5KTMC(AN) -1102.955093 4.4 0.529258 -1102.425835 2.3 -143.4365 6.3 4.3

1KTMC(AN) -1102.947129 9.4 0.531907 -1102.415222 9.0 -144.1685 10.6 10.2

3KTMC(TF) -1496.837159 0.0 0.512930 -1496.324229 0.0 -49.1830 0.0 0.0

5KTMC(TF) -1496.834291 1.8 0.509785 -1496.324506 -0.2 -47.1292 3.9 1.9

1KTMC(TF) -1496.821134 10.1 0.512997 -1496.308137 10.1 -48.0424 11.2 11.2

3KTMC(SR) -1407.406691 0.0 0.504394 -1406.902297 0.0 -47.0402 0.0 0.0

5KTMC(SR) -1407.410231 -2.2 0.501596 -1406.908635 -4.0 -44.8930 -0.1 -1.8

1KTMC(SR) -1407.392472 8.9 0.503730 -1406.888742 8.5 -46.3966 9.6 9.1

3KTMC(N3) -1134.712191 0.0 0.496943 -1134.215248 0.0 -49.9954 0.0 0.0

5KTMC(N3) -1134.712397 -0.1 0.493859 -1134.218538 -2.1 -46.5303 3.3 1.4

1KTMC(N3) -1134.697513 9.2 0.496528 -1134.200985 9.0 -49.7074 9.5 9.2

3KTMC(F) -1070.385021 0.0 0.486802 -1069.898219 0.0 -45.5027 0.0 0.0

5KTMC(F) -1070.380432 2.9 0.483625 -1069.896807 0.9 -43.2131 5.2 3.2

1KTMC(F) -1070.369794 9.6 0.486940 -1069.882854 9.6 -43.8282 11.2 11.3

3KTMC(NCS) -1461.583127 0.0 0.495116 -1461.088011 0.0 -51.2206 0.0 0.0

5KTMC(NCS) -1461.581188 1.2 0.492091 -1461.089097 -0.7 -47.5792 4.9 3.0

1KTMC(NCS) -1461.568588 9.1 0.495210 -1461.073378 9.2 -50.9150 9.4 9.5

S12

(e) B3LYP*/B2//B3LYP/B1

Energy (au) ∆E (kcal/mol)

3KTMC(AN) -1102.300236 0.0

5KTMC(AN) -1102.290464 6.1

3KTMC(TF) -1496.022666 0.0

5KTMC(TF) -1496.016706 3.7

3KTMC(SR) -1406.709360 0.0

5KTMC(SR) -1406.709727 -0.2

3KTMC(N3) -1134.052284 0.0

5KTMC(N3) -1134.049259 1.9

3KTMC(F) -1069.767818 0.0

5KTMC(F) -1069.760187 4.8

3KTMC(NCS) -1460.858838 0.0

5KTMC(NCS) -1460.853584 3.3

S13

Table SA2. Benchmark calculations (functional dependencies)

(a) Comparison between B3LYP and PBE0 (B1)

E(B3LYP/B1) ∆E E(PBE0/B1) ∆E

(au) (kcal/mol) (au) (kcal/mol)

KTMC(AN)

triplet -1102.428308 0.0 -1101.210135 0.0

quintet -1102.417286 6.9 -1101.205163 3.1

singlet -1102.413562 9.3 -1101.194296 9.9

KTMC(TF)

triplet -1496.077809 0.0 -1494.503907 0.0

quintet -1496.069886 5.0 -1494.502392 1.0

singlet -1496.062543 9.6 -1494.487482 10.3

KTMC(SR)

triplet -1406.877654 0.0 -1405.628833 0.0

quintet -1406.877339 0.2 -1405.635317 -4.1

singlet -1406.864020 8.6 -1405.615403 8.4

KTMC(N3)

triplet -1134.134071 0.0 -1132.895767 0.0

quintet -1134.129843 2.7 -1132.898107 -1.5

singlet -1134.119955 8.9 -1132.880887 9.3

KTMC(F)

triplet -1069.876601 0.0 -1068.724762 0.0

quintet -1069.866365 6.4 -1068.720985 2.4

S14

singlet -1069.861654 9.4 -1068.709188 9.8

KTMC(NCS)

triplet -1461.012728 0.0 -1459.694461 0.0

quintet -1461.006517 3.9 -1459.694677 -0.1

singlet -1460.998855 8.7 -1459.679161 9.6

(b) Comparison between B3LYP and PBE0 (B2//B1)

E(B3LYP/B1) ∆E E(PBE0/B1) ∆E


KTMC(AN)

triplet -1102.962717 0.0 -1101.730330 0.0

quintet -1102.959032 2.3 -1101.730442 -0.1

singlet -1102.950087 7.9 -1101.714114 10.2

KTMC(TF)

triplet -1496.848809 0.0 -1495.257965 0.0

quintet -1496.848074 0.5 -1495.261792 -2.4

singlet -1496.833334 9.7 -1495.240923 10.7

KTMC(SR)

triplet -1407.410738 0.0 -1406.145080 0.0

quintet -1407.414942 -2.6 -1406.155867 -6.8

singlet -1407.396424 9.0 -1406.130343 9.2

KTMC(N3)

triplet -1134.716787 0.0 -1133.464366 0.0

quintet -1134.718159 -0.9 -1133.471895 -4.7

S15

singlet -1134.701917 9.3 -1133.448736 9.8

KTMC(F)

triplet -1070.390404 0.0 -1069.222106 0.0

quintet -1070.386446 2.5 -1069.224225 -1.3

singlet -1070.375088 9.6 -1069.206012 10.1

KTMC(NCS)

triplet -1461.587650 0.0 -1460.252324 0.0

quintet -1461.586357 0.8 -1460.257741 -3.4

singlet -1461.573109 9.1 -1460.236949 9.6

S16

(c) ECP/basis set effects on triplet-quintet gap with the B3LYP functional

E(Stuttgart) a ∆E E(Wachters) b ∆E


KTMC(AN)

triplet -1103.431380 0.0 -2243.291817 0.0

quintet -1103.426477 3.1 -2243.283904 5.0

KTMC(TF)

triplet -1497.317796 0.0 -2637.203394 0.0

quintet -1497.316428 0.9 -2637.199191 2.6

KTMC(SR)

triplet -1407.876475 0.0 -2547.733993 0.0

quintet -1407.882055 -3.5 -2547.736313 -1.5

KTMC(N3)

triplet -1135.182876 0.0 -2275.044745 0.0

quintet -1135.184974 -1.3 -2275.044129 0.4

KTMC(F)

triplet -1070.856671 0.0 -2210.710320 0.0

quintet -1070.853786 1.8 -2210.705027 3.3

KTMC(NCS)

triplet -2601.916530 0.0 -2601.916530 0.0

quintet -2601.913896 1.7 -2601.913896 1.7

a) Stuttgart ECP + (8s7p6d1f)/[6s5p3d1f] on Fe, and 6-311++G** on others.

b) Wachters+f all electron basis set (14s11p6d3f)/[8s6p4d1f] on Fe, and cc-pVTZ on others.

S17

Table SA3. General considerations based on TSR

The first 6 entries are from Ref. 30. The others are from this study.

K substrate ∆E(Q–T) a BDE(R-H) a ∆ET‡ b ∆EQ

‡ b

N4Py C6H12 13.3 99.6 11.9 11.0

N4Py Ph-CH3 13.3 94.5 11.4 11.2

N4Py CH3CN 13.3 101.7 18.7 21.0

Bn-TPEN C6H12 7.6 99.6 12.5 7.5

TMC(AN) C6H12 6.9 99.6 23.2 12.3

TMC(TF) C6H12 5.0 99.6 22.8 10.1

TMC(AN) C6H8 6.9 77.1 16.4 0

TMC(TF) C6H8 5.0 77.1 18.5 7.8

TMC(SR) C6H8 0.2 77.1 21.8 11.3

TMC(N3) C6H8 2.7 77.1 20.1 8.5

TMC(F) C6H8 6.4 77.1 21.3 10.9

TMC(NCS) C6H8 3.9 77.1 19.5 9.7

a B1.

b B2//B1+ZPE+Esolv.

S18

Table SA4. Free Energy Barriers (in kcal/mol) in the O-Transfer Reactions of 2S+1KTMC(L) with (A)

PMe3 and (B) C6H8

∆corr means the difference between the free energy and energy barriers (relative to isolated reactants)

at the B3LYP/B1 level:

∆corr = ∆Gg? – ∆ (E+ZPE)

(A) PMe3 reactions

(a) S = 1

X ∆Gg? ∆corr ∆G? =B2+ZPE+∆corr+Esolv

b

AN 10.7 11.2 24.3

TF 24.7 11.9 27.3

F 27.6 11.6 29.9

N3 27.9 a 13.0 a 29.9

NCS 25.5 a 12.7 a 28.7

SR 29.6 a 13.0 a 32.9

(b) S = 2

X ∆Gg? ∆corr ∆G?=B2+ZPE+∆corr+Esolv

b

AN - (10.0) c (13.0) c

TF 11.0 9.4 13.9

F 16.8 9.7 18.6

N3 13.0 a 11.1 a 15.9

S19

NCS 11.9 a 10.6 a 16.2

SR 19.5 a 12.8 a 21.0

a Relative to quintet reactant. b These are free energy barriers corrected by B2 single point

calculations, ZPE and solvation corrections. c Estimated value (see also Figure SB17).

(b) C6H8 reactions

(a) S = 1

X ∆G g? ∆corr ∆G? = B2+ZPE+∆corr+Esolv

b

AN 13.4 12.9 29.2

TF 21.7 11.6 30.1

F 22.1 11.6 32.8

N3 23.4 a 13.6 a 33.7

NCS 23.4 a 14.8 a 34.3

SR 23.9 a 12.5 a 34.3

(b) S = 2

X ∆G g? ∆corr ∆G? = B2+ZPE+∆corr+Esolv

b

AN - (10.0) c (17.1) c

TF 10.5 9.5 17.4

F 15.0 10.0 20.8

N3 11.6 a 11.6 a 20.1

NCS 11.6 a 11.5 a 21.3

SR 13.2 a 10.3 a 21.6

a Relative to quintet reactant. b See Footnote b above. c Estimated value (see Figure SC13).

S20

S21

Table SA5. FeO-H bond dissociation energy

(a) Method 1

3KTMC(L) + C6H8 → 3I + BDE(C-H) – BDE(O-H)

Using the energies of 3KTMC(L), C6H8, and 3I, and BDE(C-H) (= 77.1 kcal/mol with B1 and 78.2

kcal/mol with B2//B1), BDE(O-H) was calculated.

(b) Method 2

3KTMC(L) + H• → 2(TMC)(L)Fe-OH

Using the energies of these species, BDE(O-H) was directly calculated.

BDE(O-H) in kcal/mol

Method 1 Method 2

L B1 B2 B1 (B1+ZPE) B2//B1 (B2+ZPE)

AN 93.9 96.1 84.6 (78.0) 90.5 (84.0)

NCS 89.1 91.3 83.5 (77.0) 88.1 (81l5)

TF 89.3 91.0 83.1 (76.4) 88.7 (82.1)

N3 89.2 90.7 84.0 (77.4) 88.5 (81.9)

F 88.9 90.6 83.9 (77.5) 87.7 (81.3)

S22

RS 89.2 91.6 85.0 (78.7) 90.0 (83.7)

BDEs for several processes (Method 2, B3LYP/B1)

3KTMC(L) + H• → 2(TMC)(L)Fe-OH (BDE)

3KTMC(L) + H• → 6(TMC)(L)Fe-OH (BDE2)

5KTMC(L) + H• → 6(TMC)(L)Fe-OH (BDE3)

BDE BDE2 BDE3

AN 84.6 86.7 93.6

NCS 83.5 84.9 88.9

TF 83.1 85.4 90.4

N3 84.0 87.5 90.2

F 83.9 82.9 88.9

RS 85.0 84.8 84.8

(b) The reaction thermodynamics during H-abstraction

∆E = E(I) – E(R); 5IH , R = the ground state reactants

L ∆E (kcal/mol, B2+ZPE+Esolv)

AN -24.0

TF -28.5

SR -15.5

N3 -18.8

F -15.0

NCS -26.8

S23

It is seen that the thermodynamics of the H-abstraction step in solution cannot predict the

counterintuitive experimental results, nor do the BDEs (with or without ZPE correction).

S24

Table SA6. Dipole moment of KTMC(L) (in Debye)

ligand triplet quintet

AN 8.2 8.2

TF 4.6 4.4

S 1.6 1.2

N3 3.7 3.2

F 1.0 1.2

NCS 4.9 4.4

S25

Figure SA1. Comparisons between the triplet-quintet energy gap ∆E(Q–T) of KTMC(L)

calculated at B3LYP/B1 level and ∆E(Q–T) values calculated at other levels.

S26

Figure SA2. Plot of ∆E(Q–T) vs ∆qCT

S27

S28

Figure SA3. B3LYP/B1 optimized structures of iron-oxo active species

KTMC(AN) KTMC(TF) KTMC(SR)

KTMC(N3) KTMC(F) KTMC(NCS)

Fe

O

N

NN

N

NA

Fe

O

N

N

N

OA

Fe

O

N

NN

N

SA

Fe

O

N

NN

N

NA

Fe

O

N

NN

N

FA

r(Fe-O) = 1.65 [1.65] {1.65}r(Fe-N) = 2.13 [2.23] {2.13}r(Fe-OA) = 1.97 [1.93] {1.97}

r(Fe-O) = 1.64 [1.64] {1.64}r(Fe-N) = 2.13 [2.23] {2.13}r(Fe-NA) = 2.12 [2.09] {2.11}

r(Fe-O) = 1.68 [1.68] {1.71}r(Fe-N) = 2.14 [2.23] {2.14}r(Fe-SA) = 2.37 [2.36] {2.34}

r(Fe-O) = 1.67 [1.67] {1.67}r(Fe-N) = 2.13 [2.23] {2.13}r(Fe-NA) = 1.96 [1.94] {1.95}

r(Fe-O) = 1.67 [1.66] {1.67}r(Fe-N) = 2.11 [2.20] {2.10}r(Fe-FA) = 1.86 [1.84] {1.86}

geometry: triplet [quintet] {singlet}, B3LYP/LACVP

Fe

O

N

N

N

N

NA

r(Fe-O) = 1.66 [1.66] {1.67}r(Fe-N) = 2.13 [2.23] {2.13}r(Fe-NA) = 1.94 [1.92] {1.94}

S29

Figure SA4. Effect of polarization functions on the geometry and state ordering of KTMC(SR)

KTMC(SR)

Fe

O

N

NN

N

SA

r(Fe-O) = 1.68 [1.68]r(Fe-N) = 2.14 [2.23]r(Fe-SA) = 2.37 [2.36]

1.68 [1.69]2.14 [2.23]2.34 [2.33]

B1 B1 + LACVP* on S

0.0 [0.2] 0.0 [-0.1]

relative energy (kcal/mol)

triplet [quintet]

1.65 [1.66] 2.15 [2.24]2.35 [2.33]

LACVP** exp

1.702.092.33

0.0 [-0.4]

S30

Figure SA5. Effect of basis set on the geometry of TS.

Fe

O

P

Fe

O

H

CH

B1 = LACVPB1' = d or p polarization added on the bold atoms

B1' TS optimized with Jaguar

S31

r(Fe-O) = 1.88 [1.78] r(Fe-N) = 2.15 [2.26] r(Fe-NA) = 2.02 [2.00] a(P-O-Fe) = 159.9 [170.8]

KTMC(N3) + P(CH3)3

O

NN

NA

P

FeNNN

2.08 [2.43] 2.08 [2.48]

B1, B1'

triplet [quintet]

r(Fe-O) = 1.79 [1.76]r(Fe-N) = 2.14 [2.25] r(Fe-NA) = 1.97 [1.99]a(H-O-Fe) = 143.9 [178.0]

KTMC(N3) + C6H8

1.29 [1.22]1.33 [1.42]

Fe

O

N

NA

N NN

1.29 [1.23]1.32 [1.38]

1.75 [1.74]2.15 [2.26]1.97 [1.98]143.2 [177.2]

1.82 [1.74]2.15 [2.26]2.01 [2.00]156.0 [170.9]

r(Fe-O) = 1.80 [1.76]r(Fe-N) = 2.15 [2.25] r(Fe-SA) = 2.42 [2.42]a(H-O-Fe) = 147.8 [177.1]

1.29 [1.25]1.31 [1.37]

Fe

O

N N

SA

Nr(Fe-O) = 1.91 [1.83]r(Fe-N) = 2.16 [2.26]r(Fe-SA) = 2.41 [2.47]a(P-O-Fe) = 159.7 [164.3]

P

O

NN FeN

SA

2.07 [2.22]

KTMC(SR) + P(CH3)3 KTMC(SR) + C6H8

1.29 [1.26]1.31 [1.35]

1.76 [1.74]2.15 [2.25]2.37 [2.43]145.2 [175.1]

2.10 [NA]

1.84 [1.77]2.16 [2.26]2.38 [2.46]156.9 [167.7]

r(Fe-O) = 1.78 [NA]r(Fe-N) = 2.14 [NA]r(Fe-NA) = 2.23 [NA]a(P-O-Fe) = 157.8 [NA]

O

NNNN

NA

P

Fe

2.29 [NA]

r(Fe-O) = 1.75 [NA]r(Fe-N) = 2.14 [NA]r(Fe-NA) = 2.13 [NA]a(P-O-Fe) = 147.6 [NA]

Fe

O

N

NA

1.26 [NA]1.41 [NA]

N

2.29 [2.34]

1.75 [NA]2.14 [NA]2.25 [NA]157.9 [NA]

1.26 [NA]1.39 [NA]

1.72 [NA]2.14 [NA]2.15 [NA]144.5 [NA]

KTMC(AN) + P(CH3)3 KTMC(AN) + C6H8

S32

Figure SA6. Free energy estimations from experimental rate constant

Conversion of the rate constant k2 to free energy was done using transition-state theory, under the

assumption that K having a unit of M-1 equals 1 in the following equation.

k2 = KkBTh

exp(−∆G‡ /RT) (1)

∆G values (kcal/mol) estimated from k2

PPh3 (0 Cº) DHA (0 Cº) C6H8 (0 Cº)

k2 ∆G‡ k2 ∆G‡ k2 ∆G‡

AN 5.9 14.98 0.14 17.01 0.12 17.10

TF 2.8 15.39 1.3 15.80 1.3 15.80

N3 0.61 16.21 2.4 15.47 1.4 15.76

SR [0.016] [18.19] [7.5] [14.85]

* Values in square brackets are for data obtained in 1:1 CH3CN/MeOH.

Constants used:

Planck’s constant (h) = 6.6260755 × 10-34

Boltzman constant (kB) = 1.380658 × 10-23

Gas constant (R) = 1.9872 × 10-3

S33

Deriving the Critical x values for the Blended-TSR

There are two approaches; one (Approach 1) assumes that the reactions are dominated by the triplet

surface, into which we blend the quintet barriers, the other approach (Approach 2) starts with the

quintet reactivity as a basis, to which we blend the triplet barriers. In the text we use Approach 2 and

free energies. However, since DFT data is not accurate and one cannot rule out either approach, we

want to show here that the blending idea works in different ways and generates reasonable trends in

the blending coefficients.

Approach 1:

Consider the following relation where the net barrier is written as a blend of the two spin states

barriers with weighing coefficients x and 1-x:

∆ETQ‡ = x∆EQ

‡ + (1− x)∆ET‡

We first find for the P-ox series those critical x values in which all the barriers for the different L’s

become equal to the triplet barrier for L = AN; we call these specific x values x1. Any set of x’s

smaller than the so determined x1 values will conserve a reactivity order that follows the

electrophilicity of KTMC(L). We then find for the H-abs series the set x values for which all the

barriers for different L’s are equal to the triplet H-abs barrier for L = AN; we call these specific x

values x2. Any set of x’s larger than the so determined x2 values will produce an anti-electrophilic

trend for H-abs series. The so derives x values for P-ox and H-abs are shown in the first column of

the tables below. These values need now to be scaled by constants to produce the observed reactivity

order; the scale factor needs to obey the third condition. Thus, since the experimental crossover

occurs for L = N3, then to fulfill a condition that the H-abs barrier for L = N3 is lower than the P-ox

barrier for L = N3, the x values were scaled to 0.5x1 and 1.5x2, respectively. These scaled x sets are

shown in the third columns of the tables, followed by the resulting blended barriers, ∆ETQ?. It is

S34

apparent that all the x values follow the same order; they increase as the quintet-triplet energy gap of

the KTMC(L) decreases. Thus, these sets of values are the accessibility factors of the quintet state

reaction in the overall reaction.

P-Ox (table a)

L x1 ∆E? 0.5x1 ∆ETQ?

AN 0.00 13.1 0.00 13.1

TF 0.21 13.1 0.11 14.3

F 0.54 13.1 0.27 15.7

N3 0.31 13.1 0.16 15.0

NCS 0.28 13.1 0.14 14.6

SR 0.58 13.1 0.29 16.5

H-abs (table b)

L x2 ∆E? 1.5x2 ∆ETQ?

AN 0.00 16.4 0.00 16.4

TF 0.20 16.4 0.29 15.4

F 0.47 16.4 0.71 14.0

N3 0.32 16.4 0.48 14.6

NCS 0.32 16.4 0.47 14.9

SR 0.51 16.4 0.77 13.7

Since the quintet barriers may be considered too low to blend with the higher triplet

S35

barriers, we verified that if the quintet barriers are shifted up uniformly we could still find x values

that lead to counterintuitive H-abstraction reactivity.

To verify that the blended-TSR idea can describe the dichotomic reactivity patterns at the

free energy scale, we used the same x parameters derived from the energies in the above tables, and

applied them to the free energy barriers. The results are shown in Figure SA7, below.

Figure SA7: Blended-TSR Patternsa Obtained with the x Values in Tables a and b.

a. The barriers are free energies.

Approach 2:

Since B3LYP shows that the quintet barriers are significantly lower than the triplet ones, following a

Referee’s comments, we considered a dominant quintet reactivity with some contribution from the

triplet state due to the finite staying probability on this surface. The blended barrier due to the

contribution of the triplet state with a weighing coefficients x is:

∆ETQ‡ = x∆ET

‡ + (1− x)∆EQ‡

Since we managed to locate the 5TSs for L =AN in a solvent, we present here and in the text free

S36

energy barriers. We note however, that applied blending for internal energies (as done in the tales

above) and obtained the same trends.

We first find for the H-abs series the set of x values for which all the free barriers for

different L’s are equal to the quintet H-abs barrier for L = SR; we call these specific x values x1. Any

set of x’s larger than the so determined x1 values will produce a counterintuitive trend for H-abs

series, as shown in Table c. One may note again that the x1 values increase as the initial gap of the

quintet state relative to the triplet ground state increase (x is zero for SR and reaches 0.37 for AN).

This is a physically reasonable and expected variation.

H-abs (Table c)

L x1 ∆G? 1.5x1 ∆GTQ?

AN 0.37 21.6 0.56 23.9

TF 0.33 21.6 0.50 23.7

F 0.07 21.6 0.10 22.0

N3 0.11 21.6 0.17 22.4

NCS 0.02 21.6 0.03 21.8

SR 0.00 21.6 0.00 21.6

In the P-ox series we cannot use x(SR) = 0, since zero is unscalable. Therefore, we find those

critical x values in which all the barriers for the different L’s become equal to triplet barrier for L =

SR; we call these specific x values x2. Any set of x’s smaller than the so determined x2 values will

conserve a reactivity order that follows the electrophilicity of KTMC(L). These values are used to scale

the free energy barriers, as shown in the following Table. Once again, we can see that these scaled

S37

values vary in a physically reasonable manner, predicting that for L=SR the reactivity will have the

smallest triplet contribution and for the L = AN the largest such contribution.

P-Ox (table d)

L x2 ∆G? 0.5x2 ∆GTQ?

AN 1.76 32.9 0.88 23.0

TF 1.42 32.9 0.71 23.4

F 1.27 32.9 0.63 25.8

N3 1.21 32.9 0.61 24.4

NCS 1.34 32.9 0.67 24.6

SR 1.00 32.9 0.50 27.0

These free energy barriers are used in the text and are shown to follow the experimental trends. As

we noted, using barriers with ZPE correction and solvation (without thermal and entropy

corrections) leads to the same picture.

An alternative way of blending the two processes is to use the rate constants, as discussed in our

previous publication (ref. 30), and is given as follows:

kTQ = xkQ + (1− x)kT

Here, the blended rate constant is given as a weighted sum of the states’ rate constant weighted by

S38

their corresponding probabilities. Using the B3LYP data, the rate constants on the two states are

widely different, so that the triplet rate will not make any substantial contribution to the blend, and

will be left with:

kTQ ~ xkQ

Where here the rate is given by the rate constant of the quintet surface multiplied by the probability x

of crossover from the triplet ground state to the quintet state along the reaction path. This is precisely

identical to the traditional TSR model discussed below. Nevertheless, we must remember that if

B3LYP is making a systematic error either in underestimating the triplet rate constants or over

estimating the quintet rates constants, the weighted sum equation will predict a blended reactivity.

Kappa values for TSR: Comments on the Traditional-TSR

The equation for the traditional-TSR is:

kTSR = κTQ(kBT /h)exp(−∆GQ‡ /RT)

The hopping probability κTQ can create a counterintuitive trend if it varies as the SOC interaction

that is expected to decrease gradually from L = RS to L = AN (p 29 text). Since the free energies for

H-abstraction (see Table 2, S=2 barriers, in the text) vary by slightly less than 4 orders of magnitude,

in principle, a hopping probability κTQ that varies by 4 orders of magnitude or more will create a

counterintuitive reactivity. Here are the values that would make all rate constants identical:

Using R=1.987 cal K-1 mol-1, T=298.15 K,

L κTQ

S39

------- -------------------

AN 5.03E-04

TF 8.34E-04

F 2.59E-01

N3 7.95E-02

NCS 6.03E-01

SR 1.00E+00

Clearly, these values are large for L = SR and small for L =AN, as predicted from an independent

consideration of the spin inversion probability in the text (p 29).

Just to demonstrate numerically that we can obtain the same trend in κΤQ, using a set of barriers

with already inverted reactivity trend, we found below the κTQ values that reproduce the

counterintuitive trend in the ∆G‡ values already appearing in Figure 10 in the text. Thus, assuming:

kTSR = κTQ(kBT /h)exp(−∆GQ‡ /RT)

= (kBT /h)exp(−∆G‡ /RT)

we get

κTQ = exp((∆GQ‡ − ∆G‡) /RT)

Using the ∆G‡ values used in Figure 10, the following κTQ are obtained:

∆G‡Q ∆G‡ (Fig10) κTQ kTSR

S40

AN 17.1 23.9 1.04E-05 1.87E-05

TF 17.4 23.7 2.41E-05 2.63E-05

F 20.8 22.0 1.32E-01 4.63E-04

N3 20.1 22.4 2.06E-02 2.36E-04

NCS 21.3 21.8 4.30E-01 6.49E-04

SR 21.6 21.6 1.00E+00 9.09E-04

It is seen that the so evaluated κTQ values are indeed large for L = SR and decrease towards L = AN

as expected from consideration of spin inversion probability (pp 29 and 34 in the text). Note that the

absolute values are not at all important, the trend is important and is the point we want to show in

this numerical exercise.

Figure SA8/SA9. Relationships between experimental free energy barriers and theoretically

calculated barriers. Theoretical barriers are for quintet (except for H-abstraction by KTMC(AN)

where the datum is for the triplet reaction) calculated at (a) B2+ZPE and (b) B2+ZPE+Esolv.

The experimental data for PPh3 was used for comparison with theoretical PMe3 data.

S41

Figure SA8 Figure SA9

S42

Figure SA10. Effect of point charge on δ-σ*xy orbital energy gap (quintet).

e-

NN

N NFe

ONN

N NFe

O

2.36Å

-0.500

-0.672

σ*xy

δ

-0.359

-0.546

+0.126

+0.141

e-

NN

N NFe

O

-0.347 / -0.355

-0.522 / -0.537

σ*xy

δ

-0.356 / -0.355

-0.548 / -0.548

N3 / TF

NN

N NFe

O

at the position of A (N or O)

optimized

the samestructure

distance taken from KTMC(SR)

The charge transfer effect seems to be important to narrow the gap

S43

Part B

Reactions between [TMC(L)Fe=O]Z + PR3

S44

Table SB1. Group spin densities and group charges for the reaction of 3,5,1KTMC(AN) with

P(CH3)3

(a) Spin density

ρ(Fe) ρ(O) ρ(TMC(L)) ρ(PMe3)

3KTMC(AN) 1.25 0.87 -0.12 -

5KTMC(AN) 3.00 0.67 0.33 -

1KTMC(AN) 0.04 -0.03 -0.01 -

3RC 1.23 0.88 -0.12 0.00

5RC - - - -

1RC 0.30 -0.24 -0.06 0.00

3TS 1.22 0.52 -0.12 0.38

5TS - - - -

1TS 0.68 -0.18 -0.07 -0.43

3P 2.13 0.00 -0.14 0.01

5P 3.77 0.00 0.22 0.00

1P 0.00 0.00 0.00 0.00

(b) Charge

Q(Fe) Q(O) Q(TMC(L)) Q(PMe3)

3KTMC(AN) 0.51 -0.33 1.81 -

5KTMC(AN) 0.62 -0.32 1.70 -

S45

1KTMC(AN) 0.51 -0.32 1.81 -

3RC 0.50 -0.32 1.78 0.05

5RC - - - -

1RC 0.50 -0.32 1.77 0.05

3TS 0.63 -0.53 1.42 0.48

5TS - - - -

1TS 0.62 -0.53 1.41 0.51

3P 0.62 -0.74 1.19 0.94

5P 0.73 -0.74 1.11 0.89

1P 0.00 0.00 0.00 0.00

Table SB2. Group spin densities and group charges for the reaction of 3,5,1KTMC(TF) with

P(CH3)3

(a) Spin density


3KTMC(TF) 1.32 0.80 -0.11 -

5KTMC(TF) 3.07 0.61 0.33 -

1KTMC(TF) -0.13 0.11 0.02 -

3RC 1.31 0.80 -0.11 0.00

5RC 3.08 0.61 0.32 0.00

1RC 0.05 -0.04 0.00 0.00

S46

3TS 1.30 0.44 -0.11 0.37

5TS 3.56 0.29 0.38 -0.23

1TS -0.73 0.23 0.08 0.43

3P 2.06 0.00 -0.06 0.00

5P 3.74 0.00 0.26 0.00

1P 0.01 0.00 -0.01 0.00

(b) Charge


3KTMC(TF) 0.60 -0.39 0.79 -

5KTMC(TF) 0.70 -0.38 0.68 -

1KTMC(TF) 0.60 -0.38 0.79 -

3RC 0.59 -0.40 0.77 0.04

5RC 0.71 -0.40 0.65 0.04

1RC 0.59 -0.39 0.76 0.04

3TS 0.69 -0.57 0.44 0.44

5TS 0.78 -0.48 0.46 0.24

1TS 0.69 -0.59 0.44 0.46

3P 0.62 -0.70 0.25 0.82

5P 0.75 -0.71 0.13 0.83

1P 0.65 -0.71 0.23 0.84

Table SB3. Group spin densities and group charges for the reaction of 3,5,1KTMC(SR) with

S47

P(CH3)3

(a) Spin density


3KTMC(SR) 1.27 0.81 -0.08 -

5KTMC(SR) 3.11 0.72 0.16 -

1KTMC(SR) -0.40 0.45 -0.05 -

3RC 1.27 0.81 -0.09 0.00

5RC 3.12 0.73 0.15 0.00

1RC -0.40 0.44 -0.04 0.00

3TS 1.29 0.41 -0.07 0.38

5TS 3.83 0.05 0.55 -0.43

1TS 0.96 -0.38 -0.13 -0.45

3P 1.93 0.00 0.07 0.00

5P 3.68 0.00 0.32 0.00

1P 0.01 0.00 -0.01 0.00

(b) Charge


3KTMC(SR) 0.30 -0.47 1.18 -

5KTMC(SR) 0.37 -0.48 1.12 -

1KTMC(SR) 0.29 -0.46 1.17 -

3RC 0.29 -0.48 1.15 0.03

S48

5RC 0.37 -0.50 1.10 0.03

1RC 0.27 -0.46 1.16 0.03

3TS 0.37 -0.62 0.83 0.42

5TS 0.51 -0.63 0.71 0.40

1TS 0.34 -0.62 0.93 0.35

3P 0.33 -0.70 0.55 0.82

5P 0.35 -0.70 0.53 0.82

1P 0.31 -0.71 0.56 0.84

Table SB4. Group spin densities and group charges for the reaction of 3,5,1KTMC(N3) with

P(CH3)3

(a) Spin density


3KTMC(N3) 1.24 0.79 -0.03 -

5KTMC(N3) 3.05 0.62 0.33 -

1KTMC(N3) -0.15 0.17 -0.02 -

3RC 1.25 0.79 -0.03 0.00

5RC 3.05 0.62 0.33 0.00

1RC 0.09 -0.11 0.02 0.00

3TS 1.26 0.41 -0.07 0.39

5TS 3.75 0.08 0.52 -0.36

S49

1TS -0.71 0.28 0.01 0.42

3P 2.00 0.00 0.00 0.00

5P 3.66 0.00 0.33 0.00

1P -0.05 0.00 0.06 0.00

(b) Charge


3KTMC(N3) 0.50 -0.41 0.91 -

5KTMC(N3) 0.62 -0.42 0.80 -

1KTMC(N3) 0.50 -0.40 0.90 -

3RC 0.49 -0.41 0.90 0.03

5RC 0.62 -0.43 0.78 0.03

1RC 0.51 -0.42 0.87 0.03

3TS 0.61 -0.60 0.56 0.43

5TS 0.73 -0.54 0.47 0.33

1TS 0.59 -0.59 0.58 0.42

3P 0.59 -0.70 0.29 0.83

5P 0.76 -0.70 0.12 0.82

1P 0.58 -0.71 0.30 0.84

S50

Table SB5. Group spin densities and group charges for the reaction of 3,5,1KTMC(F) with P(CH3)3

(a) Spin density


3KTMC(F) 1.28 0.89 -0.07 -

5KTMC(F) 3.04 0.62 0.33 -

1KTMC(F) -0.04 0.03 0.00 -

3RC 1.29 0.79 -0.07 0.00

5RC 3.05 0.62 0.33 0.00

1RC -0.13 0.12 0.02 0.00

3TS 1.35 0.31 -0.08 0.41

5TS 3.80 0.08 0.49 -0.37

1TS -0.93 0.55 0.06 0.32

3P 2.00 0.00 0.00 0.00

5P 3.69 0.00 0.31 0.00

1P 0.00 0.00 0.00 0.00

(b) Charge


3KTMC(F) 0.55 -0.43 0.88 -

5KTMC(F) 0.67 -0.42 0.76 -

1KTMC(F) 0.54 -0.42 0.88 -

S51

3RC 0.57 -0.45 0.85 0.03

5RC 0.66 -0.42 0.74 0.03

1RC 0.55 -0.43 0.85 0.03

3TS 0.67 -0.64 0.51 0.46

5TS 0.80 -0.58 0.46 0.33

1TS 0.68 -0.54 0.58 0.27

3P 0.58 -0.70 0.30 0.82

5P 0.69 -0.70 0.20 0.82

1P 0.59 -0.71 0.27 0.84

Table SB6. Group spin densities and group charges for the reaction of 3,5,1KTMC(NCS) with

P(CH3)3

(a) Spin density


3KTMC(NCS) 1.22 0.81 -0.04 -

5KTMC(NCS) 3.00 0.62 0.38 -

1KTMC(NCS) 0.07 -0.06 -0.01 -

3RC 1.22 0.82 -0.04 0.00

5RC 3.00 0.62 0.38 0.00

1RC 0.11 -0.10 -0.02 0.00

3TS 1.30 0.39 -0.08 0.40

S52

5TS 3.76 0.13 0.47 -0.36

1TS 0.74 -0.28 -0.04 -0.42

3P 2.04 0.00 -0.04 0.00

5P 3.71 0.00 0.29 0.00

1P 0.00 0.00 0.00 0.00

(b) Charge


3KTMC(NCS) 0.53 -0.39 0.85 -

5KTMC(NCS) 0.66 -0.39 0.73 -

1KTMC(NCS) 0.53 -0.38 0.85 -

3RC 0.53 -0.39 0.83 0.03

5RC 0.66 -0.39 0.70 0.03

1RC 0.53 -0.39 0.83 0.03

3TS 0.65 -0.59 0.48 0.45

5TS 0.75 -0.52 0.44 0.34

1TS 0.65 -0.57 0.50 0.42

3P 0.64 -0.71 0.24 0.83

5P 0.78 -0.70 0.10 0.82

1P 0.67 -0.71 0.19 0.84

S53

Table SB7. Absolute B1 energies, solvation correction (ε = 37.5) and respective relative values

(a) KTMC(AN) + P(CH3)3

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.040583 0.114046 -460.926537 -2.6269

3KTMC (AN)+ 1 -1563.468890 8.2 0.646624 -1562.822267 7.6 -147.6277 0.0 0.0

5KTMC(AN) + 1 -1563.457869 15.1 0.643304 -1562.814565 12.5 -146.2250 8.3 6.2

1KTMC (AN)+ 1 -1563.454144 17.5 0.645953 -1562.808191 16.5 -147.6193 9.3 8.8

3RC -1563.481966 0.0 0.647523 -1562.834443 0.0 -137.7074 1.7 2.3

5RC - - - - - - - -

1RC -1563.467238 9.2 0.647715 -1562.819522 9.4 -138.0507 10.6 11.3

3TS -1563.469160 8.0 0.646026 -1562.823134 7.1 -132.6009 14.9 14.5

5TS - - - - - - - -

1TS -1563.463105 11.8 0.646617 -1562.816488 11.3 -132.6394 18.6 18.6

3P -1563.547758 -41.3 0.645269 -1562.902489 -42.7 -128.7058 -30.6 -31.4

5P -1563.564412 -51.7 0.643974 -1562.920438 -54.0 -127.9080 -40.2 -41.9

1P -1563.540542 -36.8 0.646626 -1562.893917 -37.3 -129.2775 -26.6 -26.6

(b) KTMC(TF) + P(CH3)3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.040583 0.114046 -460.926537 -2.6269

S54

3KTMC (TF)+ 1 -1957.118392 4.6 0.626976 -1956.491416 4.0 -52.8539 0.0 0.0

5KTMC(TF) + 1 -1957.110469 9.6 0.623831 -1956.486638 6.9 -50.8096 7.0 5.0

1KTMC (TF)+ 1 -1957.103126 14.2 0.627043 -1956.476083 13.6 -52.6103 9.8 9.9

3RC -1957.125795 0.0 0.628082 -1956.497713 0.0 -46.6852 1.5 2.2

5RC -1957.117249 5.4 0.624013 -1956.493236 2.8 -45.1182 8.5 6.6

1RC -1957.110908 9.3 0.628042 -1956.482866 9.3 -46.4991 11.1 11.7

3TS -1957.097694 17.6 0.626645 -1956.471049 16.7 -45.3742 20.5 20.3

5TS -1957.112156 8.6 0.623248 -1956.488908 5.5 -43.7586 13.0 10.7

1TS -1957.091786 21.3 0.627067 -1956.464719 20.7 -47.1267 22.4 22.5

3P -1957.168045 -26.5 0.626172 -1956.541873 -27.7 -48.2283 -26.5 -27.0

5P -1957.190231 -40.4 0.623723 -1956.566509 -43.2 -45.9134 -38.1 -40.2

1P -1957.160019 -21.5 0.626230 -1956.533789 -22.6 -46.6855 -20.0 -20.4

(c) KTMC(SR) + P(CH3)3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.040583 0.114046 -460.926537 -2.6269

3KTMC (TF)+ 1 -1867.918237 3.9 0.618440 -1867.299797 5.1 -49.3282 0.0 0.0

5KTMC(TF) + 1 -1867.917922 4.1 0.615642 -1867.302279 3.6 -47.0548 2.5 0.7

1KTMC (TF)+ 1 -1867.904603 12.5 0.617776 -1867.286827 13.3 -48.7130 9.2 8.8

3RC -1867.924467 0.0 0.619383 -1867.305084 1.8 -43.5824 1.8 2.4

5RC -1867.924165 0.2 0.616167 -1867.307997 0.0 -41.1044 4.5 3.1

1RC -1867.910963 8.5 0.617984 -1867.292978 9.4 -42.1443 11.7 11.5

S55

3TS -1867.893026 19.7 0.617211 -1867.275815 20.2 -43.3399 21.8 21.0

5TS -1867.905938 11.6 0.614380 -1867.291558 10.3 -43.3467 13.7 11.2

1TS -1867.889738 21.8 0.617831 -1867.271907 22.6 -41.7471 25.5 25.1

3P -1867.957327 -20.6 0.617399 -1867.339927 -20.0 -48.2892 -23.5 -24.1

5P -1867.982042 -36.1 0.614735 -1867.367307 -37.2 -45.5534 -36.3 -38.6

1P -1867.952202 -17.4 0.617878 -1867.334324 -16.5 -47.3403 -19.3 -19.7

(d) KTMC(N3) + P(CH3)3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.040583 0.114046 -460.926537 -2.6269

3KTMC (N3)+ 1 -1595.174654 4.3 0.610989 -1594.563665 3.8 -53.5849 0.0 0.0

5KTMC(N3) + 1 -1595.170426 6.9 0.607905 -1594.562522 4.6 -51.2301 5.0 3.1

1KTMC (N3)+ 1 -1595.160538 13.1 0.610574 -1594.549964 12.4 -53.1829 9.3 9.0

3RC -1595.181439 0.0 0.611648 -1594.569791 0.0 -47.6924 1.6 2.0

5RC -1595.177025 2.8 0.608516 -1594.568509 0.8 -45.6937 6.4 4.9

1RC -1595.166958 9.1 0.611795 -1594.555164 9.2 -47.4924 10.9 11.4

3TS -1595.148851 20.4 0.610060 -1594.538791 19.5 -48.9303 20.8 20.3

5TS -1595.166215 9.6 0.606724 -1594.559491 6.5 -46.5251 12.4 9.7

1TS -1595.145382 22.6 0.610601 -1594.534781 22.0 -48.0158 23.9 23.7

3P -1595.214460 -20.7 0.609663 -1594.604797 -22.0 -52.5321 -23.9 -24.8

5P -1595.244626 -39.7 0.607441 -1594.637186 -42.3 -46.8564 -37.2 -39.4

1P -1595.209170 -17.4 0.610343 -1594.598828 -18.2 -50.6974 -18.8 -19.2

S56

(e) KTMC(F) + P(CH3)3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.040583 0.114046 -460.926537 -2.6269

3KTMC (F) +

1 -1530.917183 4.2 0.600848 -1530.316336 3.6 -48.3275 0.0 0.0

5KTMC(F) + 1 -1530.906948 10.6 0.597671 -1530.309276 8.0 -47.1796 7.6 5.6

1KTMC (F) +

1 -1530.902236 13.6 0.600986 -1530.301251 13.0 -48.0850 9.6 9.7

3RC -1530.923841 0.0 0.601807 -1530.322033 0.0 -41.7488 2.4 3.0

5RC -1530.914221 6.0 0.598470 -1530.315751 3.9 -41.7230 8.5 7.0

1RC -1530.908399 9.7 0.601239 -1530.307160 9.3 -41.3718 12.5 12.7

3TS -1530.890502 20.9 0.599548 -1530.290954 19.5 -40.6627 24.4 23.6

5TS -1530.901628 13.9 0.596575 -1530.305053 10.7 -40.0686 18.0 15.3

1TS -1530.885379 24.1 0.600780 -1530.284599 23.5 -42.6116 25.7 25.6

3P -1530.942643 -11.8 0.598984 -1530.343659 -13.6 -41.5125 -9.2 -10.3

5P -1530.973289 -31.0 0.597107 -1530.376182 -34.0 -42.3395 -29.2 -31.6

1P -1530.938088 -8.9 0.599176 -1530.338912 -10.6 -41.5918 -6.4 -7.4

(f) KTMC(NCS) + P(CH3)3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.040583 0.114046 -460.926537 -2.6269

S57

3KTMC(NCS)+1 -1922.053311 4.2 0.609162 -1921.444150 4.1 -55.6786 0.0 0.0

5KTMC(NCS)+1 -1922.047100 8.1 0.606137 -1921.440963 6.1 -52.9879 6.6 4.7

1KTMC(NCS)+1 -1922.039438 12.9 0.609256 -1921.430182 12.9 -55.2770 9.1 9.2

3RC -1922.060061 0.0 0.609390 -1921.450671 0.0 -49.6911 1.8 1.9

5RC -1922.053781 3.9 0.606468 -1921.447313 2.1 -47.4276 8.0 6.3

1RC -1922.045986 8.8 0.609591 -1921.436395 9.0 -48.8955 11.4 11.6

3TS -1922.028959 19.5 0.608329 -1921.420630 18.9 -51.8100 19.1 18.6

5TS -1922.043815 10.2 0.604904 -1921.438911 7.4 -48.7736 12.9 10.2

1TS -1922.026669 21.0 0.609153 -1921.417516 20.8 -50.7988 21.6 21.6

3P -1922.094946 -21.9 0.608005 -1921.486941 -22.8 -54.1842 -24.6 -25.4

5P -1922.121605 -38.6 0.605833 -1921.515772 -40.9 -47.3357 -34.5 -36.6

1P -1922.089145 -18.3 0.608363 -1921.480782 -18.9 -51.7479 -18.6 -19.1

S58

Table SB8. Absolute B2//B1 energies, solvation correction (ε = 37.5) and respective relative

values


Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.162324 0.114046 -461.048278 -1.3557

3KTMC (AN)+ 1 -1564.125041 7.6 0.646624 -1563.478417 7.0 -145.6674 0.3 0.0

5KTMC(AN) + 1 -1564.121356 9.9 0.643304 -1563.478052 7.2 -145.5029 2.8 0.4

1KTMC (AN)+ 1 -1564.112411 15.5 0.645953 -1563.466458 14.5 -146.7482 7.1 6.4

3RC -1564.137112 0.0 0.647523 -1563.489589 0.0 -138.3910 0.0 0.3

5RC - - - - - - - -

1RC -1564.121773 9.6 0.647715 -1563.474058 9.7 -138.7893 9.2 9.6

3TS -1564.124529 7.9 0.646026 -1563.478503 7.0 -132.5339 13.8 13.1

5TS - - - - - - - -

1TS -1564.119882 10.8 0.646617 -1563.473265 10.2 -133.4195 15.8 15.5

3P -1564.241352 -65.4 0.645269 -1563.596083 -66.8 -128.8827 -55.9 -57.1

5P -1564.262358 -78.6 0.643974 -1563.618384 -80.8 -128.9669 -69.2 -71.1

1P -1564.234711 -61.2 0.646626 -1563.588085 -61.8 -129.0250 -51.9 -52.2


Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

S59

P(CH3)3 (1) -461.1623239 0.114046 -461.048278 -1.3557

3KTMC (TF)+ 1 -1958.011133 3.4 0.626976 -1957.384157 3.0 -51.6742 0.0 0.0

5KTMC(TF) + 1 -1958.010398 3.9 0.623831 -1957.386567 1.5 -49.5150 2.6 0.6

1KTMC (TF)+ 1 -1957.995658 13.1 0.627043 -1957.368615 12.7 -51.1930 10.2 10.2

3RC -1958.016549 0.0 0.628082 -1957.388467 0.3 -47.6655 0.6 1.3

5RC -1958.012922 2.3 0.624013 -1957.388909 0.0 -46.0009 4.6 2.7

1RC -1958.000691 10.0 0.628042 -1957.372649 10.2 -47.0922 11.1 11.8

3TS -1957.991018 16.0 0.626645 -1957.364373 15.4 -48.6878 15.6 15.4

5TS -1958.009439 4.5 0.623248 -1957.386191 1.7 -45.9110 6.8 4.5

1TS -1957.987340 18.3 0.627067 -1957.360273 18.0 -48.2973 18.3 18.4

3P -1958.101519 -53.3 0.626172 -1957.475347 -54.2 -49.8058 -54.8 -55.4

5P -1958.130197 -71.3 0.623723 -1957.506474 -73.8 -46.5533 -69.6 -71.6

1P -1958.094283 -48.8 0.626230 -1957.468053 -49.7 -48.0200 -48.5 -49.0


Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.1623239 0.114046 -461.048278 -1.3557

3KTMC (TF)+ 1 -1868.573062 5.1 0.618440 -1867.954622 6.5 -47.1186 1.1 2.9

5KTMC(TF) + 1 -1868.577266 2.5 0.615642 -1867.961624 2.1 -45.5839 0.0 0.0

1KTMC (TF)+ 1 -1868.558748 14.1 0.617776 -1867.940972 15.1 -46.4765 10.7 12.1

3RC -1868.577139 2.5 0.619383 -1867.957756 4.6 -43.2697 2.4 4.7

5RC -1868.581189 0.0 0.616167 -1867.965022 0.0 -41.6363 1.5 1.8

S60

1RC -1868.563434 11.1 0.617984 -1867.945450 12.3 -42.2244 12.0 13.5

3TS -1868.550870 19.0 0.617211 -1867.933659 19.7 -43.2792 18.9 19.9

5TS -1868.566874 9.0 0.614380 -1867.952494 7.9 -43.0677 9.0 8.2

1TS -1868.546564 21.7 0.617831 -1867.928733 22.8 -42.3313 22.5 23.9

3P -1868.653384 -45.3 0.617399 -1868.035985 -44.5 -46.6037 -48.8 -47.7

5P -1868.682848 -63.8 0.614735 -1868.068113 -64.7 -44.9273 -65.6 -66.2

1P -1868.64831 -42.1 0.617878 -1868.030432 -41.0 -45.8544 -44.9 -43.4


Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.1623239 0.114046 -461.048278 -1.3557

3KTMC (N3)+ 1 -1595.879111 2.7 0.610989 -1595.268122 4.3 -51.4050 0.0 0.2

5KTMC(N3) + 1 -1595.880483 1.9 0.607905 -1595.272578 1.5 -48.7912 1.8 0.0

1KTMC (N3)+ 1 -1595.864241 12.1 0.610574 -1595.253667 13.4 -51.0350 9.7 9.6

3RC -1595.883486 0.0 0.611648 -1595.271838 1.9 -47.9528 0.7 1.3

5RC -1595.883458 0.0 0.608516 -1595.274942 0.0 -45.7081 3.0 1.6

1RC -1595.86841 9.5 0.611795 -1595.256615 11.5 -48.0851 10.0 10.7

3TS -1595.855782 17.4 0.610060 -1595.245722 18.3 -48.7617 17.3 16.9

5TS -1595.875393 5.1 0.606724 -1595.268669 3.9 -46.4278 7.3 4.8

1TS -1595.851895 19.8 0.610601 -1595.241294 21.1 -48.1021 20.4 20.3

3P -1595.959103 -47.5 0.609663 -1595.349440 -46.7 -52.0298 -50.8 -51.5

5P -1595.992859 -68.6 0.607441 -1595.385418 -69.3 -47.0546 -67.0 -69.1

S61

1P -1595.953198 -43.7 0.610343 -1595.342855 -42.6 -50.9521 -46.0 -46.3


Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.1623239 0.114046 -461.048278 -1.3557

3KTMC (F) + 1 -1531.552728 2.1 0.600848 -1530.951880 1.5 -45.8425 0.0 0.0

5KTMC(F) + 1 -1531.548770 4.6 0.597671 -1530.951099 2.0 -45.1531 3.2 1.2

1KTMC (F) + 1 -1531.537412 11.7 0.600986 -1530.936426 11.2 -46.4803 9.0 9.1

3RC -1531.556099 0.0 0.601807 -1530.954292 0.0 -42.0424 1.7 2.3

5RC -1531.550473 3.5 0.598470 -1530.952003 1.4 -41.8293 5.4 3.9

1RC -1531.541178 9.4 0.601239 -1530.939939 9.0 -41.3289 11.8 12.0

3TS -1531.530024 16.4 0.599548 -1530.930476 14.9 -41.0533 19.0 18.2

5TS -1531.543143 8.1 0.596575 -1530.946568 4.8 -40.3406 11.5 8.8

1TS -1531.519685 22.8 0.600780 -1530.918905 22.2 -40.2295 26.3 26.3

3P -1531.61848 -39.1 0.598984 -1531.019496 -40.9 -44.5103 -39.9 -41.1

5P -1531.655232 -62.2 0.597107 -1531.058125 -65.2 -43.3977 -61.9 -64.2

1P -1531.613586 -36.1 0.599176 -1531.014410 -37.7 -43.5917 -35.9 -37.0


Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (ε=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

P(CH3)3 (1) -461.162324 0.114046 -461.048278 -1.3557

S62

3KTMC(NCS)+1 -1922.749974 2.5 0.609162 -1922.140812 3.7 -51.0066 0.0 0.2

5KTMC(NCS)+1 -1922.748681 3.3 0.606137 -1922.142544 2.6 -50.1316 1.7 0.0

1KTMC(NCS)+1 -1922.735433 11.6 0.609256 -1922.126177 12.8 -51.5500 8.6 8.9

3RC -1922.753933 0.0 0.609390 -1922.144543 1.3 -48.1580 0.4 0.7

5RC -1922.753101 0.5 0.606468 -1922.146633 0.0 -45.2344 3.8 2.3

1RC -1922.739588 9.0 0.609591 -1922.129997 10.4 -47.0479 10.5 11.0

3TS -1922.726009 17.5 0.608329 -1922.117680 18.2 -49.7659 16.3 16.0

5TS -1922.744430 6.0 0.604904 -1922.139526 4.5 -46.4405 8.0 5.6

1TS -1922.724480 18.5 0.609153 -1922.115327 19.6 -49.7544 17.2 17.5

3P -1922.829873 -47.7 0.608005 -1922.221868 -47.2 -51.7822 -50.9 -51.4

5P -1922.861448 -67.5 0.605833 -1922.255615 -68.4 -46.1792 -65.1 -67.0

1P -1922.823320 -43.5 0.608363 -1922.214957 -42.9 -52.7274 -47.7 -48.0

Table SB9. B1 enthalpies and free energies for PMe3 reactins


H ∆H (kcal/mol) G ∆G (kcal/mol)

P(CH3)3 -460.918723 -460.956217

3TMC -1101.870256 -1101.946623

5TMC -1101.861414 -1101.942799

1TMC -1101.856829 -1101.930431

3TMC + P(CH3)3 -1562.788979 7.3 -1562.902840 0.0

5TMC + P(CH3)3 -1562.780137 12.9 -1562.899016 2.4

S63

1TMC + P(CH3)3 -1562.775552 15.7 -1562.886648 10.2

3RC -1562.800624 0.0 -1562.898866 2.5

5RC - - - -

1RC -1562.785896 9.2 -1562.882483 12.8

3TS -1562.788862 7.4 -1562.885792 10.7

5TS - - - -

1TS -1562.782506 11.4 -1562.877759 15.7

3P -1562.866009 -41.0 -1562.973037 -44.0

5P -1562.885749 -53.4 -1562.985713 -52.0

1P -1562.858407 -36.3 -1562.959763 -35.7



P(CH3)3 -460.918723 -460.956217

3TMC -1495.537087 -1495.618611

5TMC -1495.531284 -1495.616072

1TMC -1495.521763 -1495.602343

3TMC + P(CH3)3 -1956.455810 3.7 -1956.574828 0.0

5TMC + P(CH3)3 -1956.450007 7.3 -1956.572289 1.6

1TMC + P(CH3)3 -1956.440486 13.3 -1956.558560 10.2

3RC -1956.461700 0.0 -1956.564522 6.5

5RC -1956.457734 2.5 -1956.559070 9.9

1RC -1956.445917 9.9 -1956.551959 14.4

S64

3TS -1956.434821 16.9 -1956.535463 24.7

5TS -1956.451459 6.4 -1956.557340 11.0

1TS -1956.428783 20.7 -1956.526935 30.1

3P -1956.503803 -26.4 -1956.613311 -24.1

5P -1956.528491 -41.9 -1956.637638 -39.4

1P -1956.495866 -21.4 -1956.602805 -17.6

S65



P(CH3)3 -460.918723 -460.956217

3TMC -1406.350788 -1406.419610

5TMC -1406.352387 -1406.423843

1TMC -1406.337689 -1406.405754

3TMC + P(CH3)3 -1867.269511 3.6 -1867.375827 2.7

5TMC + P(CH3)3 -1867.271110 2.6 -1867.380060 0.0

1TMC + P(CH3)3 -1867.256412 11.9 -1867.361971 11.4

3RC -1867.275317 0.0 -1867.362889 10.8

5RC -1867.275350 0.0 -1867.371954 5.1

1RC -1867.261908 8.4 -1867.353562 16.6

3TS -1867.244653 19.2 -1867.332876 29.6

5TS -1867.260367 9.4 -1867.348998 19.5

1TS -1867.241005 21.5 -1867.327380 33.1

3P -1867.308084 -20.6 -1867.400643 -12.9

5P -1867.334418 -37.1 -1867.430910 -31.9

1P -1867.302816 -17.3 -1867.393081 -8.2



P(CH3)3 -460.918723 -460.956217

3TMC -1133.612999 -1133.685909

S66

5TMC -1133.610800 -1133.686861

1TMC -1133.599167 -1133.671597

3TMC + P(CH3)3 -1594.531722 4.0 -1594.642126 0.6

5TMC + P(CH3)3 -1594.529523 5.4 -1594.643078 0.0

1TMC + P(CH3)3 -1594.517890 12.7 -1594.627814 9.6

3RC -1594.538165 0.0 -1594.630438 7.9

5RC -1594.535061 1.9 -1594.632361 6.7

1RC -1594.523679 9.1 -1594.613576 18.5

3TS -1594.505978 20.2 -1594.598610 27.9

5TS -1594.525580 7.9 -1594.622351 13.0

1TS -1594.502235 22.5 -1594.592908 31.5

3P -1594.571011 -20.6 -1594.669757 -16.7

5P -1594.604411 -41.6 -1594.699785 -35.6

1P -1594.565564 -17.2 -1594.660027 -10.6

S67



P(CH3)3 -460.918723 -460.956217

3TMC -1069.367651 -1069.435791

5TMC -1069.359498 -1069.430852

1TMC -1069.352632 -1069.419563

3TMC + P(CH3)3 -1530.286374 2.8 -1530.392008 0.0

5TMC + P(CH3)3 -1530.278221 7.9 -1530.387069 3.1

1TMC + P(CH3)3 -1530.271355 12.2 -1530.375780 10.2

3RC -1530.290843 0.0 -1530.382608 5.9

5RC -1530.284171 4.2 -1530.378826 8.3

1RC -1530.276592 8.9 -1530.365960 16.3

3TS -1530.260062 19.3 -1530.348089 27.6

5TS -1530.273134 11.1 -1530.365190 16.8

1TS -1530.254202 23.0 -1530.339805 32.8

3P -1530.310991 -12.6 -1530.406792 -9.3

5P -1530.343743 -33.2 -1530.438771 -29.3

1P -1530.306438 -9.8 -1530.400257 -5.2



P(CH3)3 -460.918723 -460.956217

3TMC -1460.492997 -1460.56856

S68

5TMC -1460.488855 -1460.566969

1TMC -1460.479119 -1460.553102

3TMC + P(CH3)3 -1921.411720 4.2 -1921.524777 0.0

5TMC + P(CH3)3 -1921.407578 6.8 -1921.523186 1.0

1TMC + P(CH3)3 -1921.397842 12.9 -1921.509319 9.7

3RC -1921.418408 0.0 -1921.513611 7.0

5RC -1921.413154 3.3 -1921.517595 4.5

1RC -1921.403301 9.5 -1921.500086 15.5

3TS -1921.387359 19.5 -1921.482538 26.5

5TS -1921.404502 8.7 -1921.504192 12.9

1TS -1921.384642 21.2 -1921.477241 29.8

3P -1921.454595 -22.7 -1921.547887 -14.5

5P -1921.480908 -39.2 -1921.583449 -36.8

1P -1921.446849 -17.8 -1921.546712 -13.8

S69

Table SB10. <S2> values at the B3LYP/B1 level.

triplet quintet singlet

KTMC(AN) 2.03 6.07 1.01

RC 2.03 - 1.02

TS 2.10 - 0.98

P 2.02 6.01 0.84

KTMC(TF) 2.03 6.07 1.02

RC 2.03 6.08 1.01

TS 2.10 6.40 0.92

P 2.02 6.01 0.94

KTMC(SR) 2.03 6.10 1.01

RC 2.03 6.10 1.01

TS 2.13 6.63 0.92

P 2.03 6.01 0.80

KTMC(N3) 2.03 6.08 1.01

RC 2.03 6.08 1.01

TS 2.11 6.57 0.90

P 2.21 6.02 0.93

KTMC(F) 2.03 6.06 1.01

RC 2.03 6.06 1.02

TS 2.09 6.60 0.82

P 2.11 6.01 0.81

S70

KTMC(NCS) 2.03 6.07 1.01

RC 2.03 6.07 1.01

TS 2.09 6.56 0.88

P 2.12 6.01 0.87

S71

Table SB11. Energies for PPh3 reactions with B1

(a) KTMC(AN) + PPh3

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

PPh3 -1036.110135 0.276919 -1035.833216 -8.3534

3K -1102.428308 0.532578 -1101.895730 -145.0008

5K -1102.417286 0.529258 -1101.888028 -143.5981

3K + PPh3 -2138.538442 12.4 0.809497 -2137.728946 12.0 -153.3542 0.0 0.0

5K + PPh3 -2138.527421 19.3 0.806177 -2137.721244 16.9 -151.9515 8.3 6.2

3RC -2138.558141 0.0 0.810017 -2137.748124 0.0 -133.5699 7.4 7.7

5RC - - - - - - - -

3TS -2138.548246 6.2 0.809505 -2137.738741 5.9 -124.1076 23.1 23.1

5TS - - - - - - - -

3P -2138.610621 -32.9 0.808323 -2137.802298 -34.0 -118.4958 -10.4 -11.2

5P -2138.635789 -48.7 0.805804 -2137.829985 -51.4 -116.4940 -24.2 -26.5

(b) KTMC(N3) + PPh3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

PPh3 -1036.110135 0.276919 -1035.833216 -8.3534

3K -1134.134071 0.496943 -1133.637128 -50.9580

5K -1134.129843 0.493859 -1133.635985 -48.6032

S72

3K + PPh3 -2170.244206 3.6 0.773862 -2169.470344 3.8 -59.3114 0.0 0.0

5K + PPh3 -2170.239978 6.3 0.770778 -2169.469201 4.5 -56.9566 5.0 3.1

3RC -2170.249990 0.0 0.774230 -2169.475760 0.4 -48.0584 7.6 7.9

5RC -2170.247194 1.8 0.770869 -2169.476325 0.0 -46.2080 11.2 9.4

3TS -2170.219134 19.4 0.772965 -2169.446169 18.9 -46.7950 28.2 27.7

5TS -2170.237262 8.0 0.770580 -2169.466682 6.1 -44.7051 19.0 16.9

3P -2170.286548 -22.9 0.772857 -2169.513691 -23.4 -46.7950 -14.1 -14.7

5P -2170.316653 -41.8 0.770008 -2169.546645 -44.1 -44.1923 -30.3 -32.8

(c) KTMC(SR) + PPh3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

PPh3 -1036.110135 0.276919 -1035.833216 -8.3534

3K -1406.877654 0.504394 -1406.373260 -46.7013

5K -1406.877339 0.501596 -1406.375742 -44.4279

3K + PPh3 -2442.987789 6.0 0.781313 -2442.206476 7.7 -55.0547 0.0 0.0

5K + PPh3 -2442.987474 6.2 0.778515 -2442.208958 6.2 -52.7813 2.5 0.7

3RC -2442.994462 1.8 0.781645 -2442.212817 3.7 -45.1774 5.7 5.9

5RC -2442.997306 0.0 0.778527 -2442.218779 0.0 -45.9839 3.1 1.4

3TS -2442.962734 21.7 0.780558 -2442.182176 23.0 -42.7006 28.1 27.6

5TS -2442.977261 12.6 0.777727 -2442.199534 12.1 -43.5478 18.1 15.9

3P -2443.029516 -20.2 0.779787 -2442.249729 -19.4 -45.5026 -16.6 -17.6

5P -2443.054014 -35.6 0.777836 -2442.276178 -36.0 -44.6659 -31.2 -33.3

S73

S74

Table SB12. Energies for PPh3 reactions with B2

(a) KTMC(AN) + PPh3

Energy (au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

PPh3 -1036.495634 0.276919 -1036.218715 -7.9855

3K -1102.962717 0.532578 -1102.430139 -144.3117

5K -1102.959032 0.529258 -1102.429774 -144.1472

3K + PPh3 -2139.458352 10.0 0.809497 -2138.648855 9.7 -152.2972 0.0 0.0

5K + PPh3 -2139.454666 12.3 0.806177 -2138.648489 9.9 -152.1327 2.5 0.4

3RC -2139.474258 0.0 0.810017 -2138.664241 0.0 -135.0025 7.3 7.6

5RC - - - - - - - -

3TS -2139.461354 8.1 0.809505 -2138.651849 7.8 -125.5551 24.9 24.9

5TS - - - - - - - -

3P -2139.558466 -52.8 0.808323 -2138.750143 -53.9 -120.9137 -31.4 -32.2

5P -2139.582758 -68.1 0.805804 -2138.776954 70.7 -117.7635 -43.5 -45.8

(c) KTMC(N3) + PPh3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

PPh3 -1036.495634 0.276919 -1036.218715 -7.9855

3K -1134.716787 0.496943 -1134.219844 -50.0493

5K -1134.718159 0.493859 -1134.224300 -47.4355

S75

3K + PPh3 -2171.212421 2.7 0.773862 -2170.438559 4.6 -58.0348 0.0 0.2

5K + PPh3 -2171.213793 1.9 0.770778 -2170.443015 1.8 -55.4210 1.8 0.0

3RC -2171.213926 1.8 0.774230 -2170.439696 3.9 -48.9663 8.1 8.5

5RC -2171.216764 0.0 0.770869 -2170.445895 0.0 -46.9012 8.4 6.7

3TS -2171.182313 21.6 0.772965 -2170.409348 22.9 -46.7950 30.1 29.8

5TS -2171.205101 7.3 0.770580 -2170.434521 7.1 -45.3039 17.3 15.4

3P -2171.284921 -42.8 0.772857 -2170.512064 -41.5 -48.5952 -36.1 -36.5

5P -2171.321795 -65.9 0.770008 -2170.551787 -66.4 -44.8857 -55.5 -57.7

(d) KTMC(SR) + PPh3

Energy

(au)

∆E

(kcal/mol)

ZPE

(au) E + ZPE (au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mol)

∆(E+ZPE+Esolv)

(kcal/mol)

PPh3 -1036.495634 0.276919 -1036.218715 -7.9855

3K -1407.410738 0.504394 -1406.906344 -45.7629

5K -1407.414942 0.501596 -1406.913346 -44.2282

3K + PPh3 -2443.906372 2.6 0.781313 -2443.125059 4.4 -53.7484 1.1 2.9

5K + PPh3 -2443.910576 0.0 0.778515 -2443.132061 0.0 -52.2137 0.0 0.0

3RC -2443.909522 0.7 0.781645 -2443.127877 2.6 -35.8559 17.0 19.0

5RC -2443.916272 -3.6 0.778527 -2443.137745 -3.6 -34.6969 13.9 13.9

3TS -2443.874586 22.6 0.780558 -2443.094028 23.9 -42.2782 32.5 33.8

5TS -2443.895983 9.2 0.777727 -2443.118256 8.7 -42.2611 19.1 18.6

3P -2443.980269 -43.7 0.779787 -2443.200482 -42.9 -44.8791 -36.4 -35.6

5P -2444.008205 -61.3 0.777836 -2443.230369 -61.7 -44.5192 -53.6 -54.0

S76

S77

Table SB13. B1 enthalpies and free energies for PPh3 reactions in the gas phase

(a) KTMC(AN) + PPh3


P(CH3)3 -1035.816508 -1035.879794

3TMC -1101.870256 -1101.946623

5TMC -1101.861414 -1101.942799

3TMC + P(CH3)3 -2137.686764 12.2 -2137.826417 0.0

5TMC + P(CH3)3 -2137.677922 17.8 -2137.822593 2.4

3RC -2137.706256 0.0 -2137.822622 2.4

5RC - - - -

3TS -2137.696004 6.4 -2137.810183 10.2

5TS - - - -

3P -2137.757763 -32.3 -2137.883007 -35.5

5P -2137.784810 -49.3 -2137.911743 -53.5

(b) KTMC(N3) + PPh3


P(CH3)3 -1035.816508 -1035.879794

3TMC -1133.612999 -1133.685909

5TMC -1133.610800 -1133.686861

3TMC + P(CH3)3 -2169.429507 3.6 -2169.565703 0.6

5TMC + P(CH3)3 -2169.427308 5.0 -2169.566655 0.0

S78

3RC -2169.435250 0.0 -2169.549814 10.6

5RC -2169.434746 0.3 -2169.551748 9.4

3TS -2169.405201 18.9 -2169.517396 30.9

5TS -2169.424072 7.0 -2169.541664 15.7

3P -2169.471127 -22.5 -2169.591327 -15.5

5P -2169.504859 -43.7 -2169.622800 -35.2

(c) KTMC(SR) + PPh3


P(CH3)3 -1035.816508 -1035.879794

3TMC -1406.350788 -1406.419610

5TMC -1406.352387 -1406.423843

3TMC + P(CH3)3 -2442.167296 7.3 -2442.299404 2.7

5TMC + P(CH3)3 -2442.168895 6.3 -2442.303637 0.0

3RC -2442.173979 3.1 -2442.285605 11.3

5RC -2442.178885 0.0 -2442.292738 6.8

3TS -2442.141964 23.2 -2442.253012 31.8

5TS -2442.158514 12.8 -2442.272143 19.8

3P -2442.208797 -18.8 -2442.324745 -13.2

5P -2442.235405 -35.5 -2442.351126 -29.8

S79

Figure SB1. Variation of the B1 energy with P-O distance

S80

S81

Figure SB2. Optimized structures of RCO.

Fe

O

NNNN

NA

P

4.36 [NA] {4.44}

r(Fe-O) = 1.64 [NA] {1.65}r(Fe-N) = 2.13 [NA] {2.13}r(Fe-NA) = 2.12 [NA] {2.11}a(P-O-Fe) = 130.3 [NA] {127.4}

r(Fe-O) = 1.65 [1.65] {1.65} r(Fe-N) = 2.13 [2.23] {2.13}r(Fe-OA) = 1.97 [1.94] {1.97}a(P-O-Fe) = 141.9 [147.5] {139.0}

Fe

O

NNNN

P

OA

r(Fe-O) = 1.68 [1.69] {1.71}r(Fe-N) = 2.14 [2.23] {2.14}r(Fe-SA) = 2.37 [2.36] {2.34}a(P-O-Fe) = 142.2 [141.9] {130.9}

r(Fe-O) = 1.67 [1.67] {1.67}r(Fe-N) = 2.14 [2.23] {2.13}r(Fe-NA) = 1.97 [1.95] {1.95}a(P-O-Fe) = 119.6 [142.5] {142.4}

3.88 [3.77] {3.99}

triplet [quintet] {singlet}, B3LYP/LACVP

KTMC(AN) + P(CH3)3 KTMC(TF) + P(CH3)3 KTMC(SR) + P(CH3)3

KTMC(N3) + P(CH3)3 KTMC(F) + P(CH3)3 KTMC(NCS) + P(CH3)3

r(Fe-O) = 1.67 [1.66] {1.67}r(Fe-N) = 2.11 [2.20] {2.11}r(Fe-FA) = 1.86 [1.84] {1.86}a(P-O-Fe) = 142.9 [113.0] {130.2}

Fe

O

NNNN

P

SA

Fe

O

NNN

NA

P

Fe

O

N NNN

FA

P

3.85 [4.05] {4.37}

4.82 [3.90] {3.86}3.90 [5.27] [4.25}

Fe

O

N

P

NNN

NA

4.00 [4.03] {4.12}


S82

Figure SB3. Optimized structures of TSO.

r(Fe-O) = 1.78 [NA] {1.80}r(Fe-N) = 2.14 [NA] {2.14}r(Fe-NA) = 2.23 [NA] {2.14}a(P-O-Fe) = 157.9 [NA] {154.4}







O

NNN

N

NA

P

Fe

2.29 [NA] {2.30}

r(Fe-O) = 1.85 [1.71] {1.84}r(Fe-N) = 2.14 [2.24] {2.14}r(Fe-OA) = 2.05 [2.00] {2.02}a(P-O-Fe) = 158.3 [172.1] {151.6}

2.14 [2.74] {2.11}P

O

NN

OA

Fe NN

P

O

NN FeN

SA

2.07 [2.22] {2.10}

O

NN

NA

P

FeNNN

2.08 [2.43] {2.11}

O

P

Fe

1.99 [2.37] {2.33}

FA

N N

P

Fe N

O

NN

N

NA

2.08 [2.46] {2.12}


S83

Figure SB4. Optimized structures of PO.








r(Fe-O) = 3.64 [3.79] {3.53}r(Fe-N) = 2.13 [2.26] {2.14}r(Fe-OA) = 2.10 [1.95] {2.02}a(P-O-Fe) = 176.1 [176.5] {174.7}

Fe

O

NN

NA

P

N

1.66 [1.66] {1.66}

Fe

O

N

OA

P

NNN

1.65 [1.65] {1.65}1.65 [1.65] {1.65}

O

P

FeN N N

SA

1.65 [1.65] {1.65}O

P

FeNN

NA

N

O

P

FeN NN N

FA

1.64 [1.65] {1.65}O

P

FeN

NA

NN

1.65 [1.65] {1.65}


S84

S85

Figure SB5. Energy profiles for the reaction of KTMC(AN) with P(CH3)3 with B1 and B2.a

a. These are single point calculations, hence, the quintet profile for L = AN is still barrier free.

See however later for the optimized profile in solution.

(a) B1/B1+ZPE (B1+Esolv/B1+Esolv+ZPE)

(b) B2/B2+ZPE (B2+Esolv/B2+Esolv+ZPE)

8.2 / 7.6(0.0 / 0.0)

9.2 / 9.4(10.6 / 11.3)

17.5 / 16.5(9.3 / 8.8)

15.1 / 12.5(8.3 / 6.2)

8.0 / 7.1(14.9 / 14.5)

-36.8 / -37.3(-26.6/ -26.6)

-51.7 / -54.0(-40.2 / -41.9)

-41.3 / -42.7(-30.6 / -31.4)

5K + 1

1K + 1

3K + 1

3RC

1RC

3TS

1TS

3P

1P

5P

11.8 / 11.3(18.6 / 18.6)

0.0 / 0.0(1.7 / 2.3)

7.6 / 7.0 (0.3 / 0.0)

9.6 / 9.7(9.2 / 9.6)

15.5 / 14.5(7.1 / 6.4)

9.9 / 7.2(2.8 / 0.4)

7.9 / 7.0(13.8 / 13.1)

-61.2 / -61.8(-51.9 / -52.2)

-78.6 / -80.8(-69.2 / -71.1)

-65.4 / -66.8 (-55.9 / -57.1)

5K + 1

1K + 1

3K + 1

3RC

1RC 3TS

1TS

3P

1P

5P

10.8 / 10.2(15.8 /15.5)

0.0 / 0.0)(0.0 / 0.3)

S86

S87

Figure SB6. Energy profiles for the reaction of KTMC(TF) with P(CH3)3 with B1 and B2.

4.6 / 4.0(0.0 / 0.0)

9.3 / 9.3(11.1 / 11.7)

14.2 / 13.6(9.8 / 9.9)

9.6 / 6.9(7.0 / 5.0)

17.6 / 16.7(20.5/ 20.3)

-21.5 / -22.6(-20.0 / -20.4)

-40.4 / -43.2(-38.1 / -40.2)

-26.5 / -27.7(-26.5 / -27.0)

5K + 1

1K + 1

3K + 1

3RC

1RC

3TS

1TS

3P

1P

5P

21.3 / 20.7(22.4 / 22.5)

0.0 / 0.0(1.5 / 2.2)

5RC

5.4 / 2.8(8.5 / 6.6) 8.6 / 5.5

(13.0 / 10.7)

5TS

3.4 / 3.0(0.0 / 0.0)

10.0 / 10.2(11.1 / 11.8)

13.1 / 12.7(10.2 / 10.2)

3.9 /1.5(2.6 / 0.6)

16.0 / 15.4(15.6 / 15.4)

-48.8 / -49.7(-48.5 / -49.0)

-71.3 / -73.8(-69.6 / -71.6)

-53.3 / -54.2(-54.8 / -55.4)

5K + 1

1K + 1

3K + 1

3RC

1RC3TS

1TS

3P

1P

5P

18.3 / 18.0(18.3 / 18.4)

0.0 / 0.3(0.6 / 1.3)

5RC 2.3 / 0.0(4.6 / 2.7)

4.5 / 1.7(6.8 / 4.5)

5TS



S88

Figure SB7. Energy profiles for the reaction of KTMC(SR) with P(CH3)3 with B1 and B2.

3.9 / 5.1(0.0 / 0.0)

8.5 / 9.4(11.7 / 11.5)

12.5 / 13.3(9.2 / 8.8)

4.1 / 3.6(2.5 / 0.7)

19.7 / 20.2(21.8 / 21.0)

-17.4 / -16.5(-19.3 / -19.7)

-36.1 / -37.2(-36.3 / -38.6)

-20.6 / -20.0(-23.5 / -24.1)

5K + 1

1K + 1

3K + 1

3RC

1RC

3TS

1TS

3P

1P

5P

21.8 / 22.6(25.5 / 25.1)

0.0 / 1.8(1.8 / 2.4)

5RC0.2 / 0.0

(4.5 / 3.1)

11.6 / 10.3(13.7 / 11.2)

5TS

5.1 / 6.5(1.1 / 2.9)

11.1 / 12.3(12.0 / 13.5)

14.1 / 15.1(10.7 / 12.1)

2.5 / 2.1(0.0 / 0.0)

19.0 / 19.7(18.9 / 19.9)

-42.1 / -41.0(-44.9 / -43.4)

-63.8 / -64.7(-65.6 / -66.2)

-45.3 / -44.5 (-48.8 / -47.7)

5K + 1

1K + 1

3K + 13RC

1RC

3TS

1TS

3P

1P

5P

21.7 / 22,8(22.5 / 23.9)

2.5 / 4.6(2.4 / 4.7)

5RC

0.0 / 0.0(1.5 / 1.8)

9.0 / 7.9(9.0 / 8.2)

5TS



S89

Figure SB8. Energy profiles for the reaction of KTMC(N3) with P(CH3)3 with B1 and B2.

4.3 / 3.8(0.0 / 0.0)

9.1 / 9.2(10.9 / 11.4)

13.1 / 12.4(9.3 / 9.0)

6.9 / 4.6(5.0 / 3.1)

20.4 / 19.5(20.8 / 20.3)

-17.4 / -18.2(-18.8 / -19.2)

-39.7 / -42.3(-37.2 / -39.4)

-20.7 / -22.0(-23.9 / -24.8)

5K + 1

1K + 1

3K + 1

3RC

1RC

3TS

1TS

3P

1P

5P

22.6 / 22.0(23.9 / 23.7)

0.0 / 0.0(1.6 / 2.0)

5RC 2.8 / 0.8(6.4 / 4.9)

9.6 / 6.5(12.4 / 9.7)

5TS

2.7 / 4.3(0.0 / 0.2)

9.5 / 11.5(10.0 / 10.7)

12.1/ 13.4(9.7 / 9.6)

1.9 / 1.5(1.8 / 0.0)

17.4 / 18.3(17.3 / 16.9)

-43.7 / -42.6(-46.0 / -46.3)

-68.6 / -69.3(-67.0 / -69.1)

-47.5 / -46.7(-50.8 / -51.5)

5K + 1

1K + 1

3K + 1 3RC

1RC

3TS

1TS

3P

1P

5P

19.8 / 21.1(20.4 / 20.3)

0.0 /1.9(0.7 / 1.3)

5RC

0.0 / 0.0(3.0 / 1.6)

5.1 / 3.9(7.3 / 4.8)

5TS



S90

Figure SB9. Energy profiles for the reaction of KTMC(F) with P(CH3)3 with B1 and B2.

4.2 / 3.6(0.0 / 0.0)

13.6 / 13.0(9.6 / 9.7)

10.6 / 8.0(7.6 / 5.6)

20.9/ 19.5(24.4 / 23.6)

-8.9 / -10.6(-6.4 / -7.4)

-31.0 / -34.0(-29.2 / -31.6)

-11.8 / -13.6(-9.2 / -10.3)

5K + 1

1K + 1

3K + 1

3RC

1RC

3TS

1TS

3P

1P

5P

24.1 / 23.5(25.7 / 25.6)

0.0 / 0.0(2.4 / 3.0)

5RC6.0 / 3.9

(8.5 / 7.0)

13.9/ 10.7(18.0 / 15.3)

5TS

2.1 / 1.5(0.0 / 0.0)

9.4 / 9.0(11.8 / 12.0)

11.7 / 11.2(9.0 / 9.1)

4.6 / 2.0(3.2 / 1.2)

16.4 / 14.9(19.0 / 18.2)

-36.1 / -37.7(-35.9 / -37.0)

-62.2 / -65.2(-61.9 / -64.2)

-39.1 / -40.9(-39.9 / -41.1)

5K + 1

1K + 1

3K + 1 3RC

1RC

3TS

1TS

3P

1P

5P

22.8 / 22.2(26.3 / 26.3)

0.0 / 0.0(1.7 / 2.3)

5RC 3.5 / 1.4(5.4 / 3.9)

8.1 / 4.8(11.5 / 8.8)

5TS



9.7 / 9.3(12.5 / 12.7)

S91

Figure SB10. Energy profiles for the reaction of KTMC(NCS) with P(CH3)3 with B1 and B2.

4.2 / 4.1(0.0 / 0.0)

12.9 / 12.9(9.1 / 9.2)

8.1 / 6.1(6.6 / 4.7)

19.5 / 18.9(19.1 / 18.6)

-18.3 / -18.9(-18.6 / -19.1)

-38.6 / -40.9(-34.5 / -36.6)

-21.9 / -22.8(-24.6 / -25.4)

5K + 1

1K + 1

3K + 1

3RC

1RC

3TS

1TS

3P

1P

5P

21.0 / 20.8(21.6 / 21.6)

0.0 / 0.0(1.8 / 1.9)

5RC3.9 / 2.1

(8.0 / 6.3)

10.2 / 7.4(12.9 / 10.2)

5TS

2.5 / 3.7(0.0 / 0.2)

9.0 / 10.4(10.5 / 11.0)

11.6 / 12.8(8.6 / 8.9)

3.3 / 2.6(1.7 / 0.0)

17.5 / 18.2(16.3 / 16.0)

-43.5 / -42.9(-47.7 / -48.0)

-67.5 / -68.4(-65.1 / -67.0)

-47.7 / -47.2(-50.9 / -51.4)

5K + 1

1K + 1

3K + 1

3RC

1RC

3TS

1TS

3P

1P

5P

18.5 / 19.6(17.2 / 17.5)

0.0 / 1.3(0.4 / 0.7)

5RC 0.5 / 0.0(3.8 / 2.3)

6.0 / 4.5(8.0 / 5.6)

5TS



8.8 / 9.0(11.4 / 11.6)

S92

Figure SB11. Change in electron occupation patterns along the reaction path.

Singlet

Triplet

Quintet

π*

δ

σxy*

σz2*

φP

π*

δ

σxy*

σz2*

π*

δ

σxy*

σz2*π*

δ

σxy*

σz2*

π*

δ

σxy*

σz2*

π*

δ

σxy*

σz2*

φP

φP

φP

φP

φP

π*

δ

σxy*

σz2*

φP

π*

δ

σxy*

σz2*

φP

π*

δ

σxy*

σz2*

φP

TMC(AN)

π*

δ

σxy*

σz2*

φP

π*

δ

σxy*

σz2*

φP

* Both types of electron shift give almost the same activation barrier.

π*

δ

σxy*

σz2*

φP

* The α-shift path is accessible in TMC(AN), but not low-lying.

α

β

α

β

S93

Figure SB12. Natural orbitals of 3TS of the reaction between KTMC(N3) + PMe3 and the change in

atomic spin density on P with P-O distance.

* The figure shows that the shift of two electron is not exactly “one-by-one”.

S94

Figure SB13. Energy scan for K + PPh3

S95

Figure SB14. Optimized structures for TSO (PPh3)

KTMC(AN) + PPh3 KTMC(N3) + PPh3 KTMC(S) + PPh3

P

NNFe

NA

r(Fe-O) = 1.80 [1.69]r(Fe-N) = 2.14 [2.23]r(Fe-NA) = 2.28 [2.18]a(P-O-Fe) = 159.9 [177.5]

2.36 [2.93]P

N N

NA

Fe

O

2.13 [2.25]

r(Fe-O) = 1.89 [1.85]r(Fe-N) = 2.15 [2.26]r(Fe-NA) = 2.03 [2.04]a(P-O-Fe) = 158.5 [168.0]

P

Fe

O

SA

NN

r(Fe-O) = 1.92 [1.85]r(Fe-N) = 2.16 [2.26]r(Fe-SA) = 2.41 [2.49]a(P-O-Fe) = 160.6 [162.6]

2.17 [2.21]

S96

Figure SB15. The reaction of KTMC(AN) + P(CH3)3 in solvent

(a) Energy change and TS geometry – the highest point on the scan was optimized and characterized

by its forces as a TS species.

S97

S98

(b) Numerical frequency calculations on the above TS gave 5 imaginary modes, which we could not

eliminate, and are shown below. The TS is rather loose (rP---O = 2.93Å) and the barrier is mostly due

to desolvation with little O-transfer character. The second mode with frequency 71i cm-1 corresponds

to a reaction vector for such a loose structure, others are rotations and translations of mixed

characters.

S99

S100

Figure SB16. Energy scan for the reaction between KTMC(AN) and PPh3 with solvation correction

(a) scan

When the gas-phase geometry was used and the solvent effect was included in a single point

calculation, the relative energy at r = 3.4 Å was found to be high. The spin density analysis showed

that this is mainly because, already at this long distance, ~0.5 electron is transferred from PPh3 to

iron. [This could be an artifact of DFT. But in any case, this electron transfer changes the reagent

from KTMC(AN)2+ towards KTMC(AN)

1+, resulting in a smaller solvation stabilization and a high energy].

Indeed, when the geometry was optimized in the solvent during the scan, the electron transfer was

suppressed and the system was stabilized by about 8 kcal/mol. By performing a single-point

B2//B1+Esolv calculation on so-obtained “5TSO” in solvent, we found a “barrier” height of 13.4

kcal/mol. This barrier arises mostly due to the desolvation of the dipositively charged reagent with L

= AN

S101

(b) geometry optimization

S102

Figure SB17. ZPE estimates for 5TSO (L=AN) optimized in solution

ZPE(5TS)/ZPE(5R)

TF 0.999065

F 0.998166

N3 0.998057

NCS 0.997966

SR 0.997950

average 0.998241

- ZPE(5TS)/ZPE(5R) is constant.

- So for AN, the average ZPE(5TS)/ZPE(5R) value was used from the series of L ligands.

With B2, the barrier for quintet AN was

∆(E+Esolv) = 6.1kcal/mol

∆[E+Esolv+ZPE(B1)ave] = 3.0 kcal/mol

∆corr (thermal and entropic contributions) is also constant (Table SA4), and so if ∆corr =10.0 is

assumed, we get:

∆(E+Esolv+ ∆corr+ZPE(B1)) = ∆G? = 13.0 kcal/mol

S103

Part C

Reactions between [TMC(L)Fe=O]Z + C6H8

S104

Table SC1. Group spin densities and group charges for the reaction of 3,5,1KTMC(AN) with C6H8

(a) Spin density

ρ(Fe) ρ(O) ρ(TMC(L)) ρ(C6H8)

3KTMC(AN) 1.25 0.87 -0.12 -

5KTMC(AN) 3.00 0.67 0.33 -

1KTMC(AN) 0.04 -0.03 -0.01 -

3RC 1.24 0.88 -0.12 0.00

5RC - - - -

1RC -0.12 0.10 0.02 0.00

3TS 0.97 0.63 -0.09 0.50

5TS - - - -

1TS 0.83 -0.24 -0.09 -0.50

3I 1.03 0.13 -0.12 0.96

ρ(Fe) ρ(OH) ρ(TMC(L)) ρ(C6H7)

5I (isolated) a 3.72 0.14 0.14 -

1I (isolated) a 0.00 0.00 0.00 -

(b) Charge

Q(Fe) Q(O) Q(TMC(L)) Q(C6H8)

3KTMC(AN) 0.51 -0.33 1.81 -

5KTMC(AN) 0.62 -0.32 1.70 -

1KTMC(AN) 0.51 -0.32 1.81 -

S105

3RC 0.52 -0.34 1.76 0.06

5RC - - - -

1RC 0.53 -0.34 1.75 0.06

3TS 0.63 -0.54 1.49 0.43

5TS - - - -

1TS 0.61 -0.52 1.49 0.42

3I 0.62 -0.65 1.55 0.48

Q(Fe) Q(OH) Q(TMC(L)) Q(C6H7)

5I (isolated) a 0.66 -0.46 0.80 1.00

1I (isolated) a 0.57 -0.42 0.86 1.00

a) Finally, a second electron transfer occurs and the system is dissociated into [TMC(AN)(Fe-OH)]1+ + C6H7+.

Table SC2. Group spin densities and group charges for the reaction of 3,5,1KTMC(TF) with C6H8

(a) Spin density


3KTMC(TF) 1.32 0.80 -0.11 -

5KTMC(TF) 3.07 0.61 0.33 -

1KTMC(TF) -0.13 0.11 0.02 -

3RC 1.32 0.80 -0.12 0.00

5RC 3.08 0.60 0.32 0.00

S106

1RC 0.07 -0.06 -0.01 0.00

3TS 1.05 0.59 -0.09 0.45

5TS 3.72 0.24 0.41 -0.37

1TS -0.89 0.37 0.09 0.43

3I 1.02 0.09 -0.10 0.99

5I 4.04 0.34 0.59 -0.97

1I -1.01 -0.09 0.11 1.00

(b) Charge


3KTMC(TF) 0.60 -0.39 0.79 -

5KTMC(TF) 0.70 -0.38 0.68 -

1KTMC(TF) 0.60 -0.38 0.79 -

3RC 0.60 -0.41 0.77 0.04

5RC 0.72 -0.41 0.65 0.04

1RC 0.59 -0.39 0.76 0.04

3TS 0.70 -0.57 0.55 0.32

5TS 0.84 -0.59 0.46 0.29

1TS 0.70 -0.55 0.56 0.30

3I 0.66 -0.67 0.58 0.42

5I 0.88 -0.76 0.41 0.47

1I 0.67 -0.67 0.58 0.42

S107

S108

Table SC3. Group spin densities and group charges for the reaction of 3,5,1KTMC(SR) with C6H8

(a) Spin density


3KTMC(SR) 1.27 0.81 -0.08 -

5KTMC(SR) 3.11 0.72 0.16 -

1KTMC(SR) -0.40 0.45 -0.05 -

3RC 1.28 0.81 -0.09 0.00

5RC 3.12 0.72 0.16 0.00

1RC -0.40 0.44 -0.04 0.00

3TS 1.04 0.59 -0.04 0.40

5TS 3.71 0.22 0.47 -0.40

1TS -0.86 0.39 0.07 0.40

3I 0.97 0.09 -0.05 0.98

5I 3.95 0.28 0.74 -0.97

1I -0.98 -0.08 0.07 1.00

(b) Charge


3KTMC(SR) 0.30 -0.47 1.18 -

5KTMC(SR) 0.37 -0.48 1.12 -

1KTMC(SR) 0.29 -0.46 1.17 -

3RC 0.31 -0.49 1.15 0.03

S109

5RC 0.38 -0.50 1.09 0.03

1RC 0.30 -0.48 1.15 0.03

3TS 0.36 -0.62 1.00 0.26

5TS 0.54 -0.67 0.86 0.28

1TS 0.37 -0.61 0.99 0.25

3I 0.30 -0.72 1.01 0.41

5I 0.53 -0.79 0.82 0.45

1I 0.30 -0.72 1.02 0.40

Table SC4. Group spin densities and group charges for the reaction of 3,5,1KTMC(N3) with C6H8

(a) Spin density


3KTMC(N3) 1.24 0.79 -0.03 -

5KTMC(N3) 3.05 0.62 0.33 -

1KTMC(N3) -0.15 0.17 -0.02 -

3RC 1.25 0.78 -0.03 0.00

5RC 3.05 0.62 0.33 0.00

1RC 0.05 -0.06 0.01 0.00

3TS 1.04 0.60 -0.06 0.42

5TS 3.69 0.18 0.50 -0.37

S110

1TS -0.80 0.38 0.06 0.36

3I 0.95 0.09 -0.02 0.99

5I 3.98 0.28 0.71 -0.97

1I -0.96 -0.08 0.03 1.00

(b) Charge


3KTMC(N3) 0.50 -0.41 0.91 -

5KTMC(N3) 0.62 -0.42 0.80 -

1KTMC(N3) 0.50 -0.40 0.90 -

3RC 0.52 -0.43 0.88 0.03

5RC 0.62 -0.43 0.78 0.03

1RC 0.52 -0.42 0.87 0.04

3TS 0.61 -0.58 0.69 0.28

5TS 0.76 -0.60 0.57 0.28

1TS 0.59 -0.56 0.72 0.25

3I 0.58 -0.69 0.69 0.41

5I 0.87 -0.75 0.43 0.45

1I 0.58 -0.69 0.71 0.40

S111

Table SC5. Group spin densities and group charges for the reaction of 3,5,1KTMC(F) with C6H8

(a) Spin density


3KTMC(F) 1.28 0.89 -0.07 -

5KTMC(F) 3.04 0.62 0.33 -

1KTMC(F) -0.04 0.03 0.00 -

3RC 1.29 0.79 -0.07 0.00

5RC 3.05 0.62 0.33 0.00

1RC 0.00 0.00 0.00 0.00

3TS 1.05 0.59 -0.06 0.43

5TS 3.68 0.20 0.45 -0.33

1TS 0.87 -0.42 -0.07 -0.37

3I 0.99 0.09 -0.07 0.99

5I 4.04 0.29 0.64 -0.97

1I 0.98 0.09 -0.07 -1.00

(b) Charge


3KTMC(F) 0.55 -0.43 0.88 -

5KTMC(F) 0.67 -0.42 0.76 -

1KTMC(F) 0.54 -0.42 0.88 -

3RC 0.57 -0.45 0.85 0.03

S112

5RC 0.69 -0.45 0.73 0.03

1RC 0.57 -0.44 0.84 0.03

3TS 0.66 -0.60 0.67 0.27

5TS 0.81 -0.62 0.57 0.24

1TS 0.66 -0.57 0.67 0.24

3I 0.63 -0.70 0.67 0.40

5I 0.86 -0.79 0.48 0.45

1I 0.63 -0.70 0.66 0.41

Table SC6. Group spin densities and group charges for the reaction of 3,5,1KTMC(NCS) with C6H8

(a) Spin density


3KTMC(NCS) 1.22 0.81 -0.04 -

5KTMC(NCS) 3.00 0.62 0.38 -

1KTMC(NCS) 0.07 -0.06 -0.01 -

3RC 1.22 0.82 -0.04 0.00

5RC 3.00 0.62 0.38 0.00

1RC -0.08 0.06 0.01 0.00

3TS 1.01 0.60 -0.04 0.44

5TS 3.72 0.20 0.47 -0.39

1TS -0.84 0.36 0.06 0.42

S113

3I 0.95 0.10 -0.04 0.99

5I 4.01 0.31 0.65 -0.97

1I -0.95 -0.09 0.04 1.00

(b) Charge


3KTMC(NCS) 0.53 -0.39 0.85 -

5KTMC(NCS) 0.66 -0.39 0.73 -

1KTMC(NCS) 0.53 -0.38 0.85 -

3RC 0.54 -0.40 0.82 0.04

5RC 0.67 -0.40 0.70 0.04

1RC 0.54 -0.40 0.82 0.04

3TS 0.65 -0.56 0.62 0.30

5TS 0.78 -0.59 0.51 0.29

1TS 0.66 -0.54 0.60 0.28

3I 0.65 -0.67 0.61 0.41

5I 0.84 -0.75 0.45 0.46

1I 0.65 -0.67 0.61 0.41

S114

Table SC7. Absolute B1 energies, solvation correction (ε = 37.5) and respective relative values

(a) KTMC(AN) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol)

C6H8 (2) -233.364631 0.123401 -233.241230 -2.0146

3KTMC (AN)+ 2 -1335.792939 5.6 0.655979 -1335.136960 5.4 -147.0154 0.0 0.0

5KTMC(AN) + 2 -1335.781917 12.5 0.652659 -1335.129258 10.3 -145.6127 8.3 6.2

1KTMC (AN)+ 2 -1335.778193 14.8 0.655308 -1335.122884 14.3 -147.0070 9.3 8.8

3RC -1335.801817 0.0 0.656213 -1335.145604 0.0 -140.3954 1.0 1.2

5RC - - - - - - - -

1RC -1335.787074 9.3 0.656205 -1335.130869 9.2 -140.1032 10.6 10.7

3TS -1335.787009 9.3 0.650949 -1335.136060 6.0 -133.6696 17.1 13.9

5TS - - - - - - - -

1TS -1335.781444 12.8 0.651336 -1335.130108 9.7 -133.5461 20.7 17.8

3I -1335.819112 -10.9 0.653797 -1335.165315 -12.4 -137.1543 -6.6 -7.9

5I-isolated -1103.388478 0.534713 -1102.853765 -39.0374

C6H7+ -232.504088 0.112116 -232.391971 -57.8749

5I (sum) -1335.892566 -56.9 0.646829 -1335.245736 -62.8 -96.9123 -12.4 -18.2

1I-isolated -1103.371884 0.540129 -1102.831755 -42.0763

C6H7+ -232.504088 0.112116 -232.391971 -57.8749

1I (sum) -1335.875972 -46.5 0.652245 -1335.223726 -49.0 -99.9512 -5.0 -7.4

(b) KTMC(TF) + C6H8

S115

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol)

C6H8 (2) -233.364631 0.123401 -233.241230 -2.0146

3KTMC (TF)+ 2 -1729.442440 3.7 0.636331 -1728.806109 3.1 -52.2416 0.0 0.0

5KTMC(TF) + 2 -1729.434517 8.7 0.633186 -1728.801331 6.1 -50.1973 7.0 5.0

1KTMC (TF)+ 2 -1729.427174 13.3 0.636398 -1728.790776 12.7 -51.9980 9.8 9.9

3RC -1729.448333 0.0 0.637358 -1728.810975 0.0 -47.7254 0.8 1.5

5RC -1729.440232 5.1 0.633557 -1728.806675 2.7 -45.3792 8.2 6.5

1RC -1729.432366 10.0 0.636730 -1728.795637 9.6 -47.6768 10.9 11.1

3TS -1729.421291 17.0 0.631357 -1728.789934 13.2 -46.5233 19.0 15.9

5TS -1729.433254 9.5 0.628681 -1728.804573 4.0 -45.2974 12.7 7.9

1TS -1729.415401 20.7 0.631571 -1728.783830 17.0 -44.0899 25.1 22.1

3I -1729.460899 -7.9 0.634614 -1728.826285 -9.6 -46.5477 -5.9 -7.0

5I -1729.466604 -11.5 0.629026 -1728.837578 -16.7 -44.3721 -7.3 -11.9

1I -1729.460347 -7.5 0.634589 -1728.825758 -9.3 -46.5720 -5.6 -6.7

S116

(c) KTMC(SR) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol)

C6H8 (2) -233.364631 0.123401 -233.241230 -2.0146

3KTMC(SR) + 2 -1640.242285 3.3 0.627795 -1639.614490 4.5 -48.7159 0.0 0.0

5KTMC(SR) + 2 -1640.241970 3.5 0.624997 -1639.616972 2.9 -46.4425 2.5 0.7

1KTMC(SR) + 2 -1640.228651 11.9 0.627131 -1639.601520 12.6 -48.1007 9.2 8.8

3RC -1640.247543 0.0 0.628458 -1639.619085 1.6 -44.5941 0.8 1.2

5RC -1640.247109 0.3 0.625517 -1639.621593 0.0 -42.5164 3.2 1.7

1RC -1640.233237 9.0 0.627353 -1639.605884 9.9 -43.5966 10.8 10.5

3TS -1640.221069 16.6 0.622291 -1639.598778 14.3 -42.8407 19.2 15.7

5TS -1640.231730 9.9 0.619330 -1639.612400 5.8 -41.8191 13.5 8.2

1TS -1640.216045 19.8 0.622636 -1639.593409 17.7 -42.4916 22.7 19.5

3I -1640.261217 -8.6 0.625297 -1639.635920 -9.0 -43.5518 -6.7 -8.3

5I -1640.266238 -11.7 0.620824 -1639.645414 -14.9 -42.5949 -8.9 -13.3

1I -1640.261616 -8.8 0.625127 -1639.636489 -9.3 -43.5070 -6.9 -8.6

(d) KTMC(N3) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol)

C6H8 (2) -233.364631 0.123401 -233.241230 -2.0146

3KTMC(N3) + 2 -1367.498702 3.5 0.620344 -1366.878358 3.2 -52.9726 0.0 0.0

5KTMC(N3) + 2 -1367.494474 6.1 0.617260 -1366.877215 3.9 -50.6178 5.0 3.1

S117

1KTMC(N3) + 2 -1367.484586 12.3 0.619929 -1366.864657 11.8 -52.5706 9.3 9.0

3RC -1367.504262 0.0 0.620759 -1366.883504 0.0 -48.6535 0.8 1.1

5RC -1367.500047 2.6 0.617542 -1366.882504 0.6 -45.3573 6.8 5.0

1RC -1367.490181 8.8 0.620944 -1366.869237 9.0 -48.3124 10.0 10.4

3TS -1367.476831 17.2 0.615200 -1366.861631 13.7 -46.5980 20.1 16.9

5TS -1367.489486 9.3 0.612307 -1366.877179 4.0 -45.8883 12.9 7.8

1TS -1367.470778 21.0 0.615700 -1366.855078 17.8 -46.9968 23.5 20.6

3I -1367.518343 -8.8 0.618599 -1366.899744 -10.2 -46.6013 -6.0 -7.0

5I -1367.523595 -12.1 0.611685 -1366.91191 -17.8 -44.4481 -7.1 -12.5

1I -1367.518183 -8.7 0.617953 -1366.899422 -10.0 -46.4244 -5.7 -7.2

(e) KTMC(F) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol) a

C6H8 (2) -233.364631 0.123401 -233.241230 -2.0146

3KTMC(F) + 2 -1303.241232 3.4 0.610203 -1302.631029 2.9 -47.7152 0.0 0.0

5KTMC(F) + 2 -1303.230996 9.8 0.607026 -1302.623969 7.4 -46.5673 7.6 5.6

1KTMC(F) + 2 -1303.226285 12.8 0.610341 -1302.615944 12.4 -47.4727 9.6 9.7

3RC -1303.246690 0.0 0.610995 -1302.635695 0.0 -42.7619 1.5 2.0

5RC -1303.236346 6.5 0.607581 -1302.628765 4.3 -42.1519 8.6 7.0

1RC -1303.232033 9.2 0.611043 -1302.620991 9.2 -42.5805 10.9 11.4

3TS -1303.218982 17.4 0.604813 -1302.614169 13.5 -40.9130 20.8 17.4

5TS -1303.225246 13.5 0.602249 -1302.622997 8.0 -40.8601 16.9 11.9

S118

1TS -1303.213259 21.0 0.604745 -1302.608514 17.1 -40.8788 24.4 21.0

3I -1303.259153 -7.8 0.607659 -1302.651494 -9.9 -40.3236 -3.9 -5.5

5I -1303.259551 -8.1 0.602455 -1302.657095 -13.4 -40.7737 -4.6 -9.4

1I -1303.259955 -8.3 0.608103 -1302.651851 -10.1 -41.3831 -5.4 -6.7

S119

(f) KTMC(NCS) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv

(e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol) a

C6H8 (2) -233.364631 0.123401 -233.241230 -2.0146

3KTMC(NCS) +

2 -1694.377359 3.4 0.618517 -1693.758843 3.2 -55.0663 0.0 0.0

5KTMC(NCS) +

2 -1694.371148 7.3 0.615492 -1693.755656 5.2 -52.3756 6.6 4.7

1KTMC(NCS) +

2 -1694.363486 12.2 0.618611 -1693.744875 12.0 -54.6647 9.1 9.2

3RC -1694.382850 0.0 0.618861 -1693.763989 0.0 -50.6681 1.0 1.2

5RC -1694.376577 3.9 0.615854 -1693.760723 2.0 -48.3909 7.2 5.5

1RC -1694.368784 8.8 0.619003 -1693.749781 8.9 -50.2252 10.2 10.5

3TS -1694.355768 17.0 0.613741 -1693.742027 13.8 -49.8176 18.8 15.8

5TS -1694.366008 10.6 0.610411 -1693.755597 5.3 -47.8082 14.4 9.3

1TS -1694.350594 20.2 0.613946 -1693.736648 17.2 -47.7054 24.2 21.3

3I -1694.396255 -8.4 0.616368 -1693.779887 -10.0 -49.9996 -6.8 -8.1

5I -1694.399754 -10.6 0.610519 -1693.789235 -15.8 -46.8803 -5.9 -10.9

1I -1694.396418 -8.5 0.616432 -1693.779986 -10.0 -49.9770 -6.9 -8.2

S120

Table SC8. Absolute B2//B1 energies, solvation correction (ε = 37.5) and respective relative

values

(a) KTMC(AN) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol)

C6H8 (2) -233.483698 0.123401 -233.360297 -2.7065

3KTMC (AN)+ 2 -1336.446416 4.6 0.655979 -1335.790437 4.4 -147.0182 0.0 0.0

5KTMC(AN) + 2 -1336.442730 6.9 0.652659 -1335.790071 4.7 -146.8537 2.5 0.4

1KTMC (AN)+ 2 -1336.433786 12.5 0.655308 -1335.778478 11.9 -148.0990 6.8 6.4

3RC -1336.453720 0.0 0.656213 -1335.797507 0.0 -140.4280 2.0 2.2

5RC - - - - - - - -

1RC -1336.438228 9.7 0.656205 -1335.782023 9.7 -139.9405 12.2 12.4

3TS -1336.435063 11.7 0.650949 -1335.784114 8.4 -134.6339 19.5 16.4

5TS - - - - - - -

1TS -1336.429521 15.2 0.651336 -1335.778185 12.1 -134.5022 23.1 20.2

3I -1336.474482 -13.0 0.653797 -1335.820685 -14.5 -136.4505 -7.0 -8.4

5I-isolated -1103.941710 0.534713 -1103.406997 -40.7903

C6H7+ -232.610710 0.112116 -232.498594 -57.9680

5I (sum) -1336.552421 -61.9 0.646829 -1335.905592 -67.8 -98.7583 -18.3 -24.0

1I-isolated -1103.924010 0.540129 -1103.383881 -42.1339

C6H7+ -232.610710 0.112116 -232.498594 -57.9680

1I (sum) -1336.534721 -50.8 0.652245 -1335.882476 -53.3 -100.1019 -8.5 -10.8

S121

(b) KTMC(TF) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol)

C6H8 (2) -233.483698 0.123401 -233.360297 -2.7065

3KTMC (TF)+ 2 -1730.332508 2.2 0.636331 -1729.696177 3.0 -53.0250 0.0 0.0

5KTMC(TF) + 2 -1730.331773 2.7 0.633186 -1729.698587 1.5 -50.8658 2.6 0.6

1KTMC (TF)+ 2 -1730.317033 11.9 0.636398 -1729.680635 12.8 -52.5438 10.2 10.2

3RC -1730.336035 0.0 0.637358 -1729.698677 1.5 -48.7111 2.1 2.7

5RC -1730.334566 0.9 0.633557 -1729.701009 0.0 -47.0042 4.7 3.0

1RC -1730.320473 9.8 0.636730 -1729.683743 10.8 -47.8352 12.7 13.0

3TS -1730.305834 19.0 0.631357 -1729.674477 16.6 -48.1382 21.6 18.5

5TS -1730.323707 7.7 0.628681 -1729.695026 3.8 -45.9008 12.6 7.8

1TS -1730.299026 23.2 0.631571 -1729.667455 21.1 -47.5049 26.5 23.5

3I -1730.352849 -10.6 0.634614 -1729.718235 -10.8 -47.7858 -7.5 -8.6

5I -1730.364645 -18.0 0.629026 -1729.735619 -21.7 -46.7745 -13.9 -18.5

1I -1730.353372 -10.9 0.634589 -1729.718783 -11.2 -47.1996 -7.3 -8.4

S122

(c) KTMC(SR) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol)

C6H8 (2) -233.483698 0.123401 -233.360297 -2.7065

3KTMC(SR) + 2 -1640.894436 4.8 0.627795 -1640.266641 6.2 -48.4694 1.1 2.9

5KTMC(SR) + 2 -1640.898640 2.2 0.624997 -1640.273643 1.8 -46.9347 0.0 0.0

1KTMC(SR) + 2 -1640.880123 13.8 0.627131 -1640.252992 14.8 -47.8273 10.7 12.1

3RC -1640.898523 2.2 0.628458 -1640.270065 4.1 -44.0558 3.0 5.1

5RC -1640.902081 0.0 0.625517 -1640.276564 0.0 -42.8499 1.9 2.3

1RC -1640.882123 12.5 0.627353 -1640.254770 13.7 -43.3527 13.9 15.4

3TS -1640.867437 21.7 0.622291 -1640.245146 19.7 -43.0629 23.5 21.8

5TS -1640.882784 12.1 0.619330 -1640.263454 8.2 -42.0296 14.9 11.3

1TS -1640.861549 25.4 0.622636 -1640.238913 23.6 -42.7999 27.4 25.9

3I -1640.915917 -8.7 0.625297 -1640.290620 -8.8 -43.2430 -7.1 -7.0

5I -1640.925638 -14.8 0.620824 -1640.304814 -17.7 -42.8782 -12.9 -15.5

1I -1640.916593 -9.1 0.625127 -1640.291466 -9.4 -42.9483 -7.3 -7.2

(d) KTMC(N3) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol)

C6H8 (2) -233.483698 0.123401 -233.360297 -2.7065

3KTMC(N3) + 2 -1368.200485 2.3 0.620344 -1367.580141 4.1 -52.7558 0.0 0.2

5KTMC(N3) + 2 -1368.201857 1.5 0.617260 -1367.584597 1.3 -50.1420 1.8 0.0

S123

1KTMC(N3) + 2 -1368.185615 11.6 0.619929 -1367.565686 13.1 -52.3858 9.7 9.6

3RC -1368.203036 0.7 0.620759 -1367.582277 2.7 -48.4469 2.7 3.2

5RC -1368.204169 0.0 0.617542 -1367.586627 0.0 -46.8039 3.6 2.1

1RC -1368.188563 9.8 0.620944 -1367.567619 11.9 -48.2082 12.0 12.6

3TS -1368.172339 20.0 0.615200 -1367.557139 18.5 -47.2629 23.2 20.1

5TS -1368.190662 8.5 0.612307 -1367.578355 5.2 -45.5181 13.4 8.5

1TS -1368.164010 25.2 0.615700 -1367.548310 24.0 -47.5276 28.1 25.4

3I -1368.220471 -10.2 0.618599 -1367.601872 -9.6 -46.0899 -5.9 -6.8

5I -1368.232101 -17.5 0.611685 -1367.620416 -21.2 -46.4190 -13.5 -18.8

1I -1368.223057 -11.9 0.617953 -1367.605104 -11.6 -46.9977 -8.4 -9.7

(e) KTMC(F) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol) a

C6H8 (2) -233.483698 0.123401 -233.360297 -2.7065

3KTMC(F) + 2 -1303.874102 1.5 0.610203 -1303.263899 1.0 -47.1933 0.0 0.0

5KTMC(F) + 2 -1303.870145 4.0 0.607026 -1303.263119 1.5 -46.5039 3.2 1.2

1KTMC(F) + 2 -1303.858786 11.1 0.610341 -1303.248445 10.7 -47.8311 9.0 9.1

3RC -1303.876473 0.0 0.610995 -1303.265478 0.0 -43.0158 2.7 3.2

5RC -1303.872267 2.6 0.607581 -1303.264686 0.5 -42.4213 5.9 4.3

1RC -1303.860921 9.8 0.611043 -1303.249878 9.8 -42.8296 12.6 13.2

3TS -1303.844539 20.0 0.604813 -1303.239726 16.2 -41.0787 24.7 21.3

5TS -1303.858373 11.4 0.602249 -1303.256124 5.9 -41.2109 15.9 10.9

S124

1TS -1303.838179 24.0 0.604745 -1303.233434 20.1 -41.0224 28.7 25.3

3I -1303.894039 -11.0 0.607659 -1303.286380 -13.1 -42.4601 -7.8 -9.4

5I -1303.899781 -14.6 0.602455 -1303.297326 -20.0 -41.2197 -10.1 -15.0

1I -1303.892263 -9.9 0.608103 -1303.284160 -11.7 -42.1656 -6.4 -7.7

S125

(f) KTMC(NCS) + C6H8

Energy (au)

∆E

(kcal/mol)

ZPE

(au)

E + ZPE

(au)

∆(E+ZPE)

(kcal/mol)

Esolv (e=37.5)

(kcal/mol)

∆(E+Esolv)

(kcal/mo)

∆(E+ZPE+Esolv)

(kcal/mol) a

C6H8 (2) -233.483698 0.123401 -233.360297 -2.7065

3KTMC(NCS) +

2 -1695.071349 1.1 0.618517 -1694.452832 2.2 -52.3574 0.0 0.2

5KTMC(NCS) +

2 -1695.070056 1.9 0.615492 -1694.454564 1.1 -51.4824 1.7 0.0

1KTMC(NCS) +

2 -1695.056808 10.2 0.618611 -1694.438197 11.4 -52.9008 8.6 8.9

3RC -1695.073042 0.0 0.618861 -1694.454181 1.4 -48.5250 2.8 3.2

5RC -1695.072238 0.5 0.615854 -1694.456384 0.0 -47.4162 4.4 2.9

1RC -1695.058998 8.8 0.619003 -1694.439995 10.3 -48.4931 11.6 12.1

3TS -1695.042017 19.5 0.613741 -1694.428276 17.6 -48.5232 22.2 19.5

5TS -1695.058993 8.8 0.610411 -1694.448582 4.9 -45.4902 14.6 9.7

1TS -1695.036739 22.8 0.613946 -1694.422793 21.1 -48.4952 25.6 22.9

3I -1695.092251 -12.1 0.616368 -1694.475883 -12.2 -49.1749 -9.9 -11.1

5I -1695.101611 -17.9 0.610519 -1694.491092 -21.8 -45.3216 -12.0 -16.8

1I -1695.092494 -12.2 0.616432 -1694.476062 -12.3 -48.8105 -9.7 -10.8

S126

Table SC9. B1 enthalpies and free energies in the gas phase

(a) KTMC(AN) + C6H8


C6H8 -233.235095 -233.269745

3TMC -1101.870256 -1101.946623

5TMC -1101.861414 -1101.942799

1TMC -1101.856829 -1101.930431

3TMC + P(CH3)3 -1335.105351 5.1 -1335.216368 0.0

5TMC + P(CH3)3 -1335.096509 10.6 -1335.212544 2.4

1TMC + P(CH3)3 -1335.091924 13.5 -1335.200176 10.2

3RC -1335.113471 0.0 -1335.207827 5.4

5RC - - - -

1RC -1335.097801 9.8 -1335.195745 12.9

3TS -1335.104780 5.5 -1335.194976 13.4

5TS - - - -

1TS -1335.097867 9.8 -1335.192982 14.7

3I -1335.133081 -12.3 -1335.228475 -7.6

5I-isolated -1102.824895 -1102.910578

C6H7+ -232.386175 -232.419899

5I -1335.211070 -61.2 -1335.330477 -71.6

1I-isolated -1102.805280 -1102.882478

C6H7+ -232.386175 -232.419899

S127

1I -1335.191455 -48.9 -1335.302377 -54.0

(b) KTMC(TF) + C6H8


C6H8 -233.235095 -233.269745

3TMC -1495.537087 -1495.618611

5TMC -1495.531284 -1495.616072

1TMC -1495.521763 -1495.602343

3TMC + C6H8 -1728.772182 2.8 -1728.888356 0.0

5TMC + C6H8 -1728.766379 6.4 -1728.885817 1.6

1TMC + C6H8 -1728.756858 12.4 -1728.872088 10.2

3RC -1728.776637 0.0 -1728.876428 7.5

5RC -1728.771153 3.4 -1728.874087 9.0

1RC -1728.761095 9.8 -1728.861721 16.7

3TS -1728.755545 13.2 -1728.853727 21.7

5TS -1728.768930 4.8 -1728.871630 10.5

1TS -1728.749447 17.1 -1728.846286 26.4

3I -1728.790909 -9.0 -1728.892895 -2.8

5I -1728.801393 -15.5 -1728.906901 -11.6

1I -1728.790367 -8.6 -1728.891445 -1.9

S128

(c) KTMC(SR) + C6H8


C6H8 -233.235095 -233.269745

3TMC -1406.350788 -1406.419610

5TMC -1406.352387 -1406.423843

1TMC -1406.337689 -1406.405754

3TMC + C6H8 -1639.585883 2.0 -1639.689355 2.7

5TMC + C6H8 -1639.587482 1.0 -1639.693588 0.0

1TMC + C6H8 -1639.572784 10.2 -1639.675499 11.4

3RC -1639.589094 0.0 -1639.680371 8.3

5RC -1639.591600 -1.6 -1639.681250 7.7

1RC -1639.576674 7.8 -1639.662558 19.5

3TS -1639.569516 12.3 -1639.655476 23.9

5TS -1639.582051 4.4 -1639.672558 13.2

1TS -1639.564213 15.6 -1639.648983 28.0

3I -1639.606531 -10.9 -1639.692988 0.4

5I -1639.614649 -16.0 -1639.704845 -7.1

1I -1639.606886 -11.2 -1639.694022 -0.3

(d) KTMC(N3) + C6H8


C6H8 -233.235095 -233.269745

3TMC -1133.612999 -1133.685909

S129

5TMC -1133.610800 -1133.686861

1TMC -1133.599167 -1133.671597

3TMC + C6H8 -1366.848094 2.9 -1366.955654 0.6

5TMC + C6H8 -1366.845895 4.3 -1366.956606 0.0

1TMC + C6H8 -1366.834262 11.6 -1366.941342 9.6

3RC -1366.852742 0.0 -1366.943448 8.3

5RC -1366.849765 1.9 -1366.947960 5.4

1RC -1366.838517 8.9 -1366.928069 17.9

3TS -1366.830947 13.7 -1366.919376 23.4

5TS -1366.845254 4.7 -1366.938162 11.6

1TS -1366.825341 17.2 -1366.911052 28.6

3I -1366.868053 -9.6 -1366.960742 -2.6

5I -1366.880536 -17.4 -1366.972009 -9.7

1I -1366.869194 -10.3 -1366.960019 -2.1

S130

(e) KTMC(F) + C6H8


C6H8 -233.235095 -233.269745

3TMC -1069.367651 -1069.435791

5TMC -1069.359498 -1069.430852

1TMC -1069.352632 -1069.419563

3TMC + C6H8 -1302.602746 2.1 -1302.705536 0.0

5TMC + C6H8 -1302.594593 7.2 -1302.700597 3.1

1TMC + C6H8 -1302.587727 11.5 -1302.689308 10.2

3RC -1302.606113 0.0 -1302.695717 6.2

5RC -1302.598037 5.1 -1302.690796 9.2

1RC -1302.591400 9.2 -1302.679752 16.2

3TS -1302.585340 13.0 -1302.670268 22.1

5TS -1302.592933 8.3 -1302.681634 15.0

1TS -1302.579580 16.6 -1302.663253 26.5

3I -1302.621394 -9.6 -1302.712709 -4.5

5I -1302.626341 -12.7 -1302.717392 -7.4

1I -1302.622874 -10.5 -1302.708093 -1.6

(e) KTMC(NCS) + C6H8


C6H8 -233.235095 -233.269745

3TMC -1460.492997 -1460.56856

S131

5TMC -1460.488855 -1460.566969

1TMC -1460.479119 -1460.553102

3TMC + C6H8 -1693.728092 2.9 -1693.838305 0.0

5TMC + C6H8 -1693.723950 5.5 -1693.836714 1.0

1TMC + C6H8 -1693.714214 11.6 -1693.822847 9.7

3RC -1693.732654 0.0 -1693.826705 7.3

5RC -1693.727512 3.2 -1693.827862 6.6

1RC -1693.717620 9.4 -1693.814266 15.1

3TS -1693.710874 13.7 -1693.802345 22.6

5TS -1693.723142 6.0 -1693.819174 12.0

1TS -1693.705468 17.1 -1693.796222 26.4

3I -1693.748395 -9.9 -1693.842398 -2.6

5I -1693.756902 -15.2 -1693.852141 -8.7

1I -1693.748478 -9.9 -1693.842666 -2.7

S132

Table SC10. <S2> values at the B3LYP/B1 level.

triplet quintet singlet

KTMC(AN) 2.03 6.07 1.01

RC 2.03 - 1.01

TS 2.09 - 1.09

I 2.08 6.01 0.00

KTMC(TF) 2.03 6.07 1.02

RC 2.03 6.08 1.02

TS 2.10 6.52 1.11

I 2.08 7.03 1.08

KTMC(SR) 2.03 6.10 1.01

RC 2.03 6.10 1.01

TS 2.08 6.52 1.06

I 2.08 7.04 1.08

KTMC(N3) 2.03 6.08 1.01

RC 2.03 6.08 1.01

TS 2.09 6.54 1.09

I 2.07 7.05 1.07

KTMC(F) 2.03 6.06 1.01

RC 2.03 6.06 1.01

TS 2.08 6.49 1.07

I 2.07 7.04 1.07

S133

KTMC(NCS) 2.03 6.07 1.01

RC 2.03 6.07 1.01

TS 2.08 6.55 1.08

I 2.07 7.04 1.07

S134

Table SC11. Kinetic isotope effect

Eyring Wigner Experiment T(K)

Triplet Quintet Triplet Quintet DHA xanthene

KTMC(AN) 5.8 - 7.3 - 10 16 298.15

KTMC(NCS) 6.1 4.3 9.0 4.8 23 18 298.15

KTMC(TF) 7.1 3.7 10.5 3.9 19 20 273.15

KTMC(N3) 7.0 5.1 10.5 6.0 17 17 273.15

* Calculations are for C6H8/d4-C6H8, while experiments are for dihydroanthracene(DHA)/

dihydroanthracene-d4 and xanthene/xanthene-d2.

S135

Figure SC1. Variation of the B1 energy with H-O distance

S136

Figure SC2. Optimized structures of RCH.

r(Fe-O) = 1.64 [NA] {1.64}r(Fe-N) = 2.13 [NA] {2.13}r(Fe-NA) = 2.12 [NA] {2.11}a(H-O-Fe) = 173.2 [NA] {173.2}

r(Fe-O) = 1.65 [1.65] {1.65} r(Fe-N) = 2.13 [2.23] {2.13}r(Fe-OA) = 1.97 [1.94] {1.97}a(H-O-Fe) = 166.0 [171.5] {162.5}

r(Fe-O) = 1.68 [1.68] {1.71}r(Fe-N) = 2.14 [2.23] {2.14}r(Fe-SA) = 2.37 [2.36] {2.34}a(H-O-Fe) = 171.7 [172.8] {170.6}

r(Fe-O) = 1.67 [1.67] {1.67}r(Fe-N) = 2.13 [2.23] {2.13}r(Fe-NA) = 1.97 [1.95] {1.95}a(H-O-Fe) = 171.9 [171.7] {171.0}


r(Fe-O) = 1.67 [1.66] {1.67}r(Fe-N) = 2.11 [2.20] {2.10}r(Fe-FA) = 1.86 [1.85] {1.86}a(H-O-Fe) = 168.8 [171.7] {168.2}

Fe

O

NN

NN

OA

Fe

O

NN

N

N

SA

Fe

O

NN

NN

NA

Fe

O

NNNN

FA

KTMC(AN) + C6H8 KTMC(TF) + C6H8 KTMC(SR) + C6H8

KTMC(N3) + C6H8 KTMC(F) + C6H8 KTMC(NCS) + C6H8

Fe

O

NNN

NA

2.76 [NA] {2.70}

N

2.74 [2.65] {2.86} 2.62 [2.64] {2.68}

2.63 [2.68] {2.65} 2.62 [2.54] {2.62}

Fe

O

N NN

NA


2.65 [2.65] {2.67}

S137

Figure SC3. Optimized structures of TSH.

r(Fe-O) = 1.75 [NA] {1.75}r(Fe-N) = 2.14 [NA] {2.14}r(Fe-NA) = 2.13 [NA] {2.12}a(H-O-Fe) = 147.6 [NA] {146.5}






Fe

O

N

NA



1.26 [NA] {1.22}1.41 [NA] {1.50}

N

1.29 [1.20] {1.25}1.32 [1.47] {1.39}

Fe

O

N N

OA

1.29 [1.25] {1.25}1.31 [1.37] {1.37}

Fe

O

N N

SA

N

1.29 [1.22] {1.25}1.33 [1.42] {1.38}

Fe

O

N

NA

NNN

1.30 [1.21] {1.25}1.32 [1.43] {1.39}

Fe

O

N

FA

NN

N Fe

O

NN N

NA


1.29 [1.22] {1.26}1.33 [1.43] {1.39}

S138

Figure SC4. Optimized structures of IH.









FeN N N N

O

NA

N

NN

OA

N Fe

O

Fe

O

NN

N

N

SA

O

N NN

FA

FeFe

O

NN

NN

NA

2.40 [*] {*}

* Optimization lead to separate C6H7+.

2.60 [2.28] {2.60}2.56 [2.33] {2.67}

2.56 [2.31] {2.78}2.53 [2.28] {2.59}

O

NFe NN

NA


2.60 [2.32] {2.59}

S139

Figure SC5. Energy profiles for the reaction of KTMC(AN) with C6H8 with B1 and B2.a

a. These are single point calculations, hence, the quintet profile for L = AN is still barrier free.

See however later for the optimized profile in solution.

S140

5.6 / 5.4(0.0 / 0.0)

9.3 / 9.2(10.6 / 10.7)

14.8 / 14.3(9.3 / 8.8)

12.5 / 10.3(8.3 / 6.2) 9.3 / 6.0

(17.1 / 13.9)

-56.9 / -62.8(-12.4 / -18.2)

-10.9 / -12.4(-6.6 / -7.9)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I

1I'

5I'

12.8 / 9.7(20.7 / 17.8)

0.0 / 0.0(1.0 / 1.2)

4.6 / 4.4(0.0 / 0.0)

9.7 / 9.7(12.2 / 12.4)

12.5 / 11.9(6.8 / 6.4)

6.9 / 4.7(2.5 / 0.4) 11.7 / 8.4

(19.5 / 16.4)

-61.9 / -67.8(-18.3 / -24.0)

-50.8 / -53.3(-8.5 / -10.8)

-13.0 / -14.5(-7.0 / -8.4)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I

1I'

5I'

15.2 / 12.1(23.1 / 20.2)

0.0 / 0.0(2.0 / 2.2)

-46.5 / -49.0(-5.0 / -7.4)



S141

Figure SC6. Energy profiles for the reaction of KTMC(TF) with C6H8 with B1 and B2.

3.7 / 3.1(0.0 / 0.0)

10.0 / 9.6(10.9 / 11.1)

13.3 / 12.7(9.8 / 9.9)

8.7 / 6.1(7.0 / 5.0)

17.0 / 13.2(19.0 / 15.9)

-7.5 / -9.3(-5.6 / -6.7)

-11.5 / -16.7(-7.3 / -11.9)

-7.9 / -9.6(-5.9 / -7.0)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I

1I

5I

20.7 / 17.0(25.1 / 22.1)

0.0 / 0.0(0.8 / 1.5)

5RC5.1 / 2.7

(8.2 / 6.5)

9.5 / 4.0(12.7 / 7.9)

5TS

2.2 / 3.0(0.0 / 0.0)

9.8 / 10.8(12.7 / 13.0)

11.9 / 12.8(10.2 / 10.2)

2.7 / 1.5(2.6 / 0.6)

19.0 / 16.6(21.6 / 18.5)

-10.9 / -11.2(-7.3 / -8.4)

-18.0 / -21.7(-13.9 / -18.5)

-10.6 / -10.8( -7.5/ -8.6)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I1I

5I

23.2 / 21.1(26.5 / 23.5)

0.0 / 1.5(2.1 / 2.7)

5RC0.9 / 0.0

(4.7 / 3.0)

7.7 / 3.8(12.6 / 7.8)

5TS



S142

S143

Figure SC7. Energy profiles for the reaction of KTMC(SR) with C6H8 with B1 and B2.

3.3 / 4.5(0.0 / 0.0)

9.0 / 9.9(10.8 / 10.5)

11.9 / 12.6(9.2 / 8.8)

3.5 / 2.9(2.5 / 0.7)

16.6 / 14.3(19.2 / 15.7)

-8.6 / -9.0(-6.7 / -8.3)

-11.7 / -14.9(-8.9 / -13.3)

-8.8 / -9.3(-6.9 / -8.6)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I1I5I

19.8 / 17.7(22.7 / 19.5)

0.0 / 1.6(0.8 / 1.2)

5RC0.3 / 0.0

(3.2 / 1.7)

9.9 / 5.8(13.5 / 8.2)

5TS

4.8 / 6.8(1.1 / 2.9)

12.5 / 13.7(13.9 / 15.4)

13.8 / 14.8(10.7 / 12.1)

2.2 / 1.8(0.0 / 0.0)

21.7 / 19.7(23.5 / 21.8)

-8.7 / -8.8(-7.1 / -7.0)

-14.8 / -17.7(-12.9 / -15.5)

-9.1 / -9.4(-7.3 / -7.2)

5K + 2

1K + 2

3K + 23RC

1RC

3TS

1TS

3I1I

5I

25.4 / 23.6(27.4 / 25.9)

2.2 / 4.1(3.0 / 5.1)

5RC0.0 / 0.0

(1.9 / 2.3)

12.1 / 8.2(14.9 / 11.3)

5TS



S144

Figure SC8. Energy profiles for the reaction of KTMC(N3) with C6H8 with B1 and B2.

3.5 / 3.2(0.0 / 0.0)

8.8 / 9.0(10.0 / 10.4)

12.3 / 11.8(9.3 / 9.0)

6.1 / 3.9(5.0 / 3.1)

17.2 / 13.7(20.1 / 16.9)

-8.7 / -10.0(-5.7 / -7.2)

-12.1 / -17.8(-7.1 / -12.5)

-8.8 / -10.2(-6.0 / -7.0)

5K + 2

1K + 2

3K + 23RC

1RC

3TS

1TS

3I1I

5I

21.0 / 17.8(23.5 / 20.6)

0.0 / 0.0(0.8 / 1.1)

5RC 2.6 / 0.6(6.8 / 5.0)

9.3 / 4.0(12.9 / 7.8)

5TS

2.3 / 4.1(0.0 / 0.2)

9.8 / 11.9(12.0 / 12.6)

11.6 / 13.1(9.7 / 9.6)

1.5 / 1.3(1.8 / 0.0)

20.0 / 18.5(23.2 / 20.1)

-10.2 / -9.6(-5.9 / -6.8)

-17.5 / -21.2(-13.5 / -18.8)

-11.9 / -11.6(-8.4 / -9.7)

5K + 2

1K + 2

3K + 23RC

1RC

3TS

1TS

3I1I

5I

25.2 / 24.0(28.1 / 25.4)

0.7 / 2.7(2.7 / 3.2)

5RC 0.0 / 0.0(3.6 / 2.1)

8.5 / 5.2(13.4 / 8.5)

5TS



S145

S146

Figure SC9. Energy profiles for the reaction of KTMC(F) with C6H8 with B1 and B2.

3.4 / 2.9(0.0 / 0.0)

9.2 / 9.2(10.9 / 11.4)

12.8 / 12.4(9.6 / 9.7)

9.8 / 7.4(7.6 / 5.6)

17.4 / 13.5(20.8 / 17.4)

-7.8 / -9.9(-3.9 / -5.5)

-8.3 / -10.1(-5.4 / -6.7)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I

1I

5I

21.0 / 17.1(24.4 / 21.0)

0.0 / 0.0(1.5 / 2.0)

5RC6.5 / 4.3

(8.6 / 7.0)

13.5 / 8.0(16.9 / 11.9)

5TS

1.5 / 1.0(0.0 / 0.0)

9.8 / 9.8(12.6 / 13.2)

11.1 / 10.7(9.0 / 9.1)

4.0 / 1.5(3.2 / 1.2)

20.0 / 16.2(24.7 / 21.3)

-9.9 / -11.7(-6.4 / -7.7)

-14.6 / -20.0(-10.1 / -15.0)

-11.0 / -13.1(-7.8 / -9.4)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I

1I

5I

24.0 / 20.1(28.7 / 25.3)

0.0 / 0.0(2.7 / 3.2)

5RC 2.6 / 0.5(5.9 / 4.3)

11.4 / 5.9(15.9 / 10.9)

5TS

-8.1 / -13.4(-4.6 / -9.4)



S147

Figure SC10. Energy profiles for the reaction of KTMC(NCS) with C6H8 with B1 and B2.

3.4 / 3.2(0.0 / 0.0)

8.8 / 8.9(10.2 / 10.5)

12.2 / 12.0(9.1 / 9.2)

7.3 / 5.2(6.6 / 4.7)

17.0 / 13.8(18.8 / 15.8)

-8.4 / -10.0(-6.8 / -8.1)

-8.5 / -10.0(-6.9 / -8.2)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I

1I

5I

20.2 / 17.2(24.2 / 21.3)

0.0 / 0.0(1.0 / 1.2)

5RC3.9 / 2.0

(7.2 / 5.5)

10.6 / 5.3(14.4 / 9.3)

5TS

1.1 / 2.2(0.0 / 0.2)

8.8 / 10.3(11.6 / 12.1)

10.2 / 11.4(8.6 / 8.9)

1.9 / 1.1(1.7 / 0.0)

19.5 / 17.6(22.2 / 19.5)

-12.2 / -12.3(-9.7 / -10.8)

-17.9 / -21.8(-12.0 / -16.8)

-12.1 / -12.2(-9.9 / -11.1)

5K + 2

1K + 2

3K + 2

3RC

1RC

3TS

1TS

3I1I5I

22.8 / 21.1(25.6 / 22.9)

0.0 / 1.4(2.8 / 3.2)

5RC 0.5 / 0.0(4.4 / 2.9)

8.8 / 4.9(14.6 / 9.7)

5TS

-10.6 / -15.8(-5.9 / -10.9)



S148

Figure SC11. Change in electron occupation patterns along the reaction path.

Singlet

Triplet

Quintet

π*

δ

σxy*

σz2*

φC

π*

δ

σxy*

σz2*

π*

δ

σxy*

σz2*

φC

φP

π*

δ

σxy*

σz2*

φC

π*

δ

σxy*

σz2*

φC

π*

δ

σxy*

σz2*

φP

π*

δ

σxy*

σz2*

φP

π*

δ

σxy*

σz2*

φC

α

β

*The α-shift path is accessible in TMC(AN).

α

β

S149

S150

Figure SC12. Reaction between KTMC(AN) and C6H8 in solvent

(a) Scan and TS geometry: the highest point of the scan was optimized.

S151

(b) Numerical frequency analysis of this 5TSH species in solution gave 5 imaginary modes, shown

below. The first one corresponds to the reaction vector, others are rotational modes that could not be

eliminated.

S152

Figure SC13. Attempt to estimate ZPE for 5TSH (L=AN) optimized in solution

ZPE(5TS)/ZPE(5R)

TF 0.992885

F 0.992130

N3 0.991976

NCS 0.991745

SR 0.990933

average 0.991934

- ZPE(5TS)/ZPE(5R) was fairly constant in the series.

- So for AN, we used the average ZPE(5TS)/ZPE(5R) value of the series.

With B2, the barrier for quintet AN was

∆ (E+Esolv) = 12.5 kcal/mol

∆ (E+Esolv+ZPE(B1)av) = 7.1 kcal/mol

∆corr (the thermal and entropic correction) is also constant (Table SA4), and so if ∆corr =10.0 is

assumed, we get:

∆G? = ∆(E+Esolv+ ∆corr+ZPE(B1)) = 17.1 kcal/mol

S153

Cartesian coordinates

KL complexes

=== 3KTMC(AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.114670

N 2.139852 0.000000 0.186298

N 0.076031 -0.108357 -2.143654

N -2.096204 -0.110334 -0.252081

C 1.283428 -0.741647 2.429530

H 1.472695 -0.704017 3.510626

H 1.130104 -1.782542 2.143379

C 2.441392 -0.132639 1.674398

H 3.344289 -0.740311 1.807941

H 2.671459 0.864142 2.056423

C 2.650087 -1.239394 -0.541769

H 3.735453 -1.284993 -0.376777

H 2.190695 -2.104204 -0.061469

C 2.379922 -1.266200 -2.050119

H 2.852277 -2.183531 -2.426578

H 2.910133 -0.453158 -2.557925

C 0.916188 -1.330271 -2.498659

H 0.423722 -2.196631 -2.055344

H 0.886228 -1.434173 -3.592117

C -1.355619 -0.331146 -2.613840

H -1.751116 0.633386 -2.939330

H -1.349296 -0.985407 -3.493731

C -2.217449 -0.925071 -1.524428

H -1.904218 -1.941657 -1.284945

H -3.267934 -0.952271 -1.843324

C -2.809768 -0.889985 0.839231

H -2.497008 -1.931965 0.742119

H -3.884944 -0.837374 0.622172

C -2.528780 -0.414066 2.260238

H -2.728992 0.655652 2.388325

H -3.245749 -0.921363 2.918510

C -1.132124 -0.802163 2.732662

H -0.949125 -1.850751 2.487884

H -1.049331 -0.688992 3.821761

C 0.019775 1.364904 2.749440

H 0.127007 1.262084 3.835802

H 0.849047 1.955212 2.366625

H -0.912419 1.885497 2.535343

C 2.921023 1.202015 -0.282606

H 3.982745 1.053586 -0.051008

H 2.570472 2.093104 0.234378

H 2.823895 1.347166 -1.352219

C 0.580298 1.078772 -2.925111

H 1.622253 1.283869 -2.708587

H -0.016403 1.956905 -2.686503

H 0.487075 0.868905 -3.997590

C -2.785603 1.218112 -0.417642

H -2.332779 1.788526 -1.225267

H -2.709473 1.791608 0.505004

H -3.845291 1.054943 -0.646983

N -0.001248 2.115352 -0.108133

C 0.003431 3.281006 -0.177857

C 0.006793 4.733585 -0.259838

H 0.851549 5.082534 -0.863216

H 0.091193 5.173144 0.740599

H -0.920236 5.095916 -0.719085

O -0.023288 -1.634427 0.098137

=== 5KTMC(AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.206706

S154

N 2.237683 0.000000 0.243827

N 0.139484 -0.158035 -2.240640

N -2.170739 -0.163535 -0.363381

C 1.282086 -0.752241 2.485811

H 1.490539 -0.735495 3.564561

H 1.119286 -1.788474 2.188006

C 2.466545 -0.149140 1.739418

H 3.354650 -0.771040 1.909340

H 2.698097 0.842565 2.134554

C 2.731497 -1.236148 -0.495445

H 3.815554 -1.305855 -0.324343

H 2.257705 -2.100668 -0.027321

C 2.477443 -1.252040 -2.012107

H 2.988006 -2.149867 -2.386177

H 2.995324 -0.420368 -2.502311

C 1.027797 -1.364354 -2.513084

H 0.541186 -2.229937 -2.060334

H 1.047666 -1.514046 -3.602351

C -1.283323 -0.432192 -2.701078

H -1.695032 0.510814 -3.067747

H -1.260775 -1.119619 -3.556227

C -2.180385 -1.013636 -1.614268

H -1.849900 -2.012523 -1.327922

H -3.206978 -1.090468 -1.998497

C -2.838778 -0.929782 0.765050

H -2.505216 -1.967294 0.689702

H -3.920929 -0.911697 0.576128

C -2.545402 -0.403596 2.175468

H -2.712217 0.677713 2.247734

H -3.297299 -0.849759 2.838978

C -1.174852 -0.804786 2.734632

H -0.979363 -1.852581 2.495337

H -1.173112 -0.705524 3.828813

C 0.019415 1.350476 2.859920

H 0.128242 1.239341 3.946196

H 0.847997 1.947473 2.482049

H -0.913476 1.875330 2.654784

C 3.005924 1.210386 -0.208795

H 4.073116 1.082192 0.014257

H 2.642396 2.093625 0.316078

H 2.896847 1.364669 -1.278204

C 0.638965 1.032211 -3.011359

H 1.661907 1.273243 -2.737871

H 0.004927 1.894743 -2.807448

H 0.610325 0.820437 -4.088115

C -2.894806 1.130524 -0.591324

H -2.420142 1.700215 -1.388768

H -2.884164 1.727594 0.320348

H -3.937661 0.931979 -0.869192

N -0.030596 2.087736 -0.106598

C -0.042888 3.253201 -0.167129

C -0.060775 4.705676 -0.239128

H 0.958519 5.099584 -0.319264

H -0.525535 5.128747 0.658544

H -0.630199 5.040736 -1.113167

O -0.007496 -1.634466 0.110185

=== 1KTMC(AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.115238

N 2.141193 0.000000 0.184082

N 0.077819 -0.109903 -2.144160

N -2.097401 -0.110098 -0.252359

C 1.287400 -0.736759 2.431049

H 1.477211 -0.696229 3.511718

H 1.137262 -1.778802 2.147850

C 2.442186 -0.125009 1.673680

H 3.348705 -0.726251 1.810663

H 2.666712 0.874868 2.050724

C 2.649840 -1.245079 -0.538359

H 3.735070 -1.291478 -0.374045

S155

H 2.190166 -2.106268 -0.051971

C 2.378334 -1.280214 -2.046176

H 2.845748 -2.202360 -2.416925

H 2.914535 -0.474659 -2.559740

C 0.914476 -1.337657 -2.496077

H 0.416638 -2.200750 -2.052069

H 0.885357 -1.444423 -3.589086

C -1.356490 -0.327692 -2.614026

H -1.749564 0.639027 -2.935398

H -1.353472 -0.977862 -3.496808

C -2.219432 -0.922909 -1.526757

H -1.908363 -1.940196 -1.288271

H -3.269685 -0.948545 -1.845863

C -2.810065 -0.893738 0.838081

H -2.496926 -1.935110 0.736670

H -3.885070 -0.841462 0.621501

C -2.528231 -0.421598 2.259558

H -2.731116 0.647316 2.390396

H -3.244029 -0.930792 2.917395

C -1.131245 -0.807078 2.731679

H -0.944811 -1.854698 2.485388

H -1.049156 -0.696152 3.820807

C 0.013828 1.364002 2.752650

H 0.117322 1.260380 3.839159

H 0.842375 1.957929 2.374265

H -0.918986 1.882845 2.537037

C 2.924939 1.197665 -0.293262

H 3.985952 1.052887 -0.056070

H 2.572204 2.094357 0.212761

H 2.832659 1.331945 -1.364681

C 0.590149 1.073160 -2.928160

H 1.635191 1.267764 -2.717268

H 0.004370 1.957696 -2.685566

H 0.489795 0.866372 -4.000596

C -2.789644 1.216863 -0.416190

H -2.340141 1.788836 -1.224432

H -2.713402 1.790803 0.506048

H -3.849457 1.052342 -0.643464

N 0.003501 2.107707 -0.099673

C 0.010835 3.273546 -0.155145

C 0.019952 4.727126 -0.223407

H 1.046601 5.103347 -0.294010

H -0.444544 5.157095 0.670891

H -0.535326 5.075468 -1.101311

O -0.024761 -1.636673 0.098712

=== 3KTMC(TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.124689

N 2.128038 0.000000 0.164512

N 0.089563 -0.139396 -2.142739

N -2.094089 -0.119223 -0.235029

C 1.300924 -0.704428 2.428335

H 1.506845 -0.648877 3.506501

H 1.172619 -1.751121 2.151267

C 2.431475 -0.071163 1.650796

H 3.361564 -0.633403 1.803346

H 2.610940 0.948280 1.996511

C 2.638810 -1.255634 -0.518024

H 3.727464 -1.290857 -0.364173

H 2.185385 -2.103760 -0.003829

C 2.355137 -1.346648 -2.023888

H 2.806507 -2.289814 -2.361033

H 2.898040 -0.565060 -2.566030

C 0.885093 -1.391066 -2.466371

H 0.378551 -2.232503 -1.993419

H 0.851818 -1.526278 -3.557515

C -1.349921 -0.301449 -2.596525

H -1.713312 0.689495 -2.874185

H -1.375848 -0.923361 -3.500748

C -2.220644 -0.905291 -1.519248

S156

H -1.917438 -1.929006 -1.297693

H -3.270958 -0.912463 -1.842686

C -2.788847 -0.921042 0.842865

H -2.456622 -1.955936 0.734960

H -3.866506 -0.882577 0.630601

C -2.511818 -0.455955 2.269211

H -2.717413 0.611489 2.400972

H -3.221895 -0.975669 2.925406

C -1.107554 -0.828151 2.734312

H -0.909480 -1.869952 2.472559

H -1.027177 -0.727452 3.825748

C -0.011154 1.366334 2.752141

H 0.079258 1.259837 3.840797

H 0.802335 1.972965 2.369630

H -0.937827 1.880546 2.512713

C 2.872672 1.206503 -0.345132

H 3.928851 1.120140 -0.058853

H 2.443626 2.104291 0.091672

H 2.817238 1.275752 -1.424715

C 0.630075 1.014704 -2.952722

H 1.688127 1.162347 -2.773284

H 0.087022 1.923771 -2.702529

H 0.495300 0.785312 -4.018262

C -2.771902 1.217285 -0.364768

H -2.333818 1.800700 -1.170251

H -2.653723 1.779943 0.559856

H -3.841239 1.063114 -0.557839

O 0.048739 1.968186 0.026760

O -0.024812 -1.644438 0.109871

C -0.251180 3.147981 -0.446372

O -0.814231 3.429885 -1.520650

C 0.120686 4.279969 0.530589

F 0.112239 5.515703 -0.054389

F -0.779954 4.296564 1.598348

F 1.390910 4.074311 1.083028

=== 5KTMC(TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.218876

N 2.222436 0.000000 0.224267

N 0.176896 -0.232848 -2.257612

N -2.145360 -0.217699 -0.366570

C 1.299848 -0.706548 2.493496

H 1.526225 -0.665118 3.569291

H 1.168613 -1.751422 2.209761

C 2.453680 -0.075570 1.719935

H 3.374084 -0.642516 1.915648

H 2.625491 0.943617 2.071717

C 2.733334 -1.252221 -0.454382

H 3.819252 -1.304456 -0.278753

H 2.263139 -2.100223 0.046717

C 2.483749 -1.344596 -1.970699

H 2.987802 -2.265047 -2.296522

H 3.007137 -0.538287 -2.495811

C 1.031564 -1.462998 -2.470094

H 0.537141 -2.297206 -1.969899

H 1.052805 -1.670152 -3.551658

C -1.249995 -0.475564 -2.698818

H -1.647604 0.485471 -3.031524

H -1.253631 -1.145356 -3.570611

C -2.145763 -1.064085 -1.613776

H -1.806181 -2.059885 -1.326135

H -3.171895 -1.145472 -2.000713

C -2.794947 -0.992241 0.759669

H -2.430774 -2.020060 0.694713

H -3.877810 -1.002447 0.567140

C -2.523831 -0.451704 2.170950

H -2.700559 0.628076 2.229408

H -3.275151 -0.904397 2.831201

C -1.149546 -0.825070 2.743345

H -0.933920 -1.869681 2.506426

S157

H -1.162546 -0.721283 3.838402

C -0.017853 1.360104 2.845725

H 0.087967 1.263713 3.935102

H 0.783923 1.976191 2.448700

H -0.953612 1.865028 2.616312

C 2.939500 1.219668 -0.276106

H 4.005397 1.156802 -0.017322

H 2.502356 2.106069 0.179714

H 2.850251 1.304978 -1.354111

C 0.696454 0.910066 -3.085764

H 1.739798 1.109772 -2.861119

H 0.112645 1.805092 -2.876781

H 0.619433 0.653380 -4.151749

C -2.875725 1.073557 -0.587058

H -2.410953 1.648125 -1.385265

H -2.842295 1.673884 0.321813

H -3.924241 0.866189 -0.840087

O -0.000549 1.933559 0.034320

O 0.012476 -1.646062 0.132739

C -0.316183 3.088869 -0.502831

O -0.793711 3.306666 -1.628116

C -0.069071 4.254194 0.472299

F -0.190500 5.478139 -0.124607

F -0.981475 4.190519 1.527594

F 1.205292 4.169499 1.039332

=== 1KTMC(TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.122563

N 2.128732 0.000000 0.169392

N 0.092272 -0.142042 -2.140150

N -2.090244 -0.124265 -0.238121

C 1.298226 -0.707399 2.428634

H 1.501231 -0.656847 3.507606

H 1.168489 -1.753683 2.148639

C 2.431077 -0.073597 1.655429

H 3.361775 -0.634691 1.809207

H 2.608262 0.945578 2.002844

C 2.642872 -1.253498 -0.515505

H 3.731504 -1.287672 -0.361086

H 2.191361 -2.104787 -0.004482

C 2.360731 -1.341403 -2.021727

H 2.815281 -2.282032 -2.361744

H 2.900846 -0.555783 -2.561286

C 0.892171 -1.389868 -2.466093

H 0.387928 -2.234728 -1.996853

H 0.860765 -1.520939 -3.557734

C -1.345503 -0.309509 -2.597789

H -1.712357 0.679806 -2.876403

H -1.369142 -0.932469 -3.501407

C -2.215409 -0.913673 -1.520473

H -1.909528 -1.936666 -1.296899

H -3.265447 -0.925480 -1.844462

C -2.787416 -0.923476 0.840521

H -2.456124 -1.959116 0.736809

H -3.864624 -0.884621 0.626260

C -2.512741 -0.453581 2.265235

H -2.717691 0.614631 2.392218

H -3.224845 -0.970141 2.921708

C -1.109779 -0.824633 2.734325

H -0.912331 -1.867652 2.477122

H -1.031103 -0.719758 3.825480

C -0.007753 1.367770 2.746889

H 0.089278 1.265386 3.835414

H 0.802567 1.973991 2.356962

H -0.936232 1.881163 2.511254

C 2.876265 1.206588 -0.335415

H 3.930556 1.121696 -0.041532

H 2.443113 2.104117 0.097973

H 2.829413 1.274723 -1.415477

C 0.631665 1.013596 -2.948555

S158

H 1.687895 1.167081 -2.763043

H 0.082786 1.919946 -2.702093

H 0.503818 0.783455 -4.014799

C -2.772095 1.209249 -0.372272

H -2.332595 1.793495 -1.175981

H -2.659761 1.772862 0.552497

H -3.840153 1.051265 -0.569512

O 0.050543 1.965734 0.026085

O -0.024279 -1.649741 0.111484

C -0.252512 3.143933 -0.451885

O -0.817405 3.418675 -1.527499

C 0.116389 4.283976 0.516893

F 0.095649 5.515939 -0.075308

F -0.779089 4.299393 1.588975

F 1.390831 4.092743 1.063591

=== 3KTMC(SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.160886

N 2.120615 0.000000 0.180060

N 0.132069 -0.197631 -2.162959

N -2.089467 -0.073764 -0.263270

C 1.292732 -0.732885 2.428340

H 1.506465 -0.726530 3.506488

H 1.153805 -1.763604 2.103382

C 2.416889 -0.066819 1.668063

H 3.361215 -0.603454 1.825664

H 2.565036 0.955888 2.018853

C 2.639495 -1.271272 -0.473692

H 3.725294 -1.305589 -0.299065

H 2.172218 -2.104856 0.051199

C 2.384181 -1.404742 -1.979516

H 2.840257 -2.358053 -2.279996

H 2.939734 -0.641059 -2.534586

C 0.921841 -1.462224 -2.439859

H 0.407201 -2.280293 -1.936123

H 0.898738 -1.638071 -3.525828

C -1.305447 -0.364043 -2.614235

H -1.648732 0.618222 -2.943428

H -1.337508 -1.024660 -3.491090

C -2.205586 -0.905351 -1.526365

H -1.919665 -1.922496 -1.260652

H -3.249589 -0.910775 -1.870654

C -2.802754 -0.853071 0.823803

H -2.491499 -1.894023 0.715365

H -3.879769 -0.796485 0.613995

C -2.519372 -0.411852 2.256923

H -2.703396 0.657524 2.399771

H -3.248018 -0.924100 2.899220

C -1.128432 -0.826108 2.733087

H -0.945276 -1.861821 2.439757

H -1.065315 -0.761721 3.828793

C 0.029844 1.326064 2.873211

H 0.261604 1.158705 3.933653

H 0.759903 1.992251 2.424787

H -0.939957 1.810609 2.798861

C 2.871577 1.195370 -0.344577

H 3.933992 1.102086 -0.083620

H 2.462557 2.102503 0.098521

H 2.784291 1.268418 -1.421737

C 0.685104 0.923791 -3.009969

H 1.762672 0.996307 -2.912805

H 0.237859 1.863118 -2.690991

H 0.454378 0.721977 -4.064152

C -2.751056 1.288757 -0.472351

H -3.797111 1.213925 -0.144591

H -2.760820 1.490470 -1.544110

S -0.187820 2.355728 -0.160671

C -2.035883 2.436672 0.221700

O -0.046809 -1.672814 0.131488

H -2.410325 3.389290 -0.163046

S159

H -2.192826 2.432872 1.301838

=== 5KTMC(SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.252340

N 2.206686 0.000000 0.229467

N 0.203488 -0.227971 -2.278979

N -2.133346 -0.093728 -0.368807

C 1.290972 -0.737338 2.485801

H 1.529778 -0.745881 3.559898

H 1.142052 -1.765311 2.154863

C 2.440548 -0.085066 1.724571

H 3.368268 -0.642262 1.914121

H 2.599921 0.933222 2.084937

C 2.703841 -1.268354 -0.439968

H 3.786573 -1.336285 -0.249445

H 2.209641 -2.101529 0.061986

C 2.476189 -1.377439 -1.957862

H 2.969696 -2.311187 -2.261469

H 3.024245 -0.589217 -2.485507

C 1.029820 -1.477315 -2.475562

H 0.513677 -2.290127 -1.962871

H 1.059138 -1.702747 -3.553789

C -1.230313 -0.433642 -2.709502

H -1.587289 0.529322 -3.081015

H -1.262447 -1.131036 -3.559330

C -2.163740 -0.951175 -1.617767

H -1.872488 -1.956294 -1.313736

H -3.188906 -0.988829 -2.014595

C -2.824349 -0.857381 0.744742

H -2.514406 -1.899882 0.645319

H -3.906303 -0.806786 0.555357

C -2.531983 -0.401138 2.181571

H -2.696739 0.673618 2.305790

H -3.289795 -0.884185 2.813313

C -1.164064 -0.832759 2.731023

H -0.967543 -1.863362 2.427608

H -1.178791 -0.796761 3.830858

C 0.013563 1.314629 2.968360

H 0.194810 1.152439 4.040587

H 0.776118 1.970577 2.555710

H -0.944240 1.816630 2.845888

C 2.949100 1.200760 -0.279245

H 4.019061 1.110907 -0.045667

H 2.547907 2.099913 0.188704

H 2.833065 1.296133 -1.354076

C 0.746941 0.896555 -3.112580

H 1.814222 1.018699 -2.952019

H 0.248722 1.823060 -2.830123

H 0.585104 0.684952 -4.179051

C -2.780294 1.259357 -0.615361

H -3.842416 1.196466 -0.338008

H -2.735128 1.458332 -1.687275

S -0.219505 2.338587 -0.182826

C -2.091765 2.403813 0.115861

O -0.036415 -1.679257 0.132792

H -2.442705 3.362505 -0.276360

H -2.286318 2.392759 1.189472

=== 1KTMC(SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.161200

N 2.115598 0.000000 0.174345

N 0.123174 -0.217890 -2.162392

N -2.086748 -0.101580 -0.256898

C 1.297089 -0.722839 2.429676

H 1.514775 -0.708007 3.507065

H 1.162740 -1.756151 2.111049

C 2.416035 -0.056205 1.660831

H 3.363358 -0.587722 1.820082

S160

H 2.560032 0.969610 2.004585

C 2.631743 -1.274561 -0.471469

H 3.716209 -1.318372 -0.289590

H 2.155098 -2.105547 0.052062

C 2.383034 -1.408545 -1.978436

H 2.846405 -2.358163 -2.279619

H 2.932437 -0.638548 -2.531023

C 0.920854 -1.477228 -2.436467

H 0.413193 -2.295592 -1.925873

H 0.895614 -1.658633 -3.521562

C -1.311827 -0.402966 -2.609814

H -1.667114 0.571476 -2.950201

H -1.339441 -1.074556 -3.478625

C -2.203127 -0.942366 -1.513463

H -1.907759 -1.955923 -1.243256

H -3.248697 -0.957085 -1.853323

C -2.801199 -0.873026 0.833954

H -2.491026 -1.915717 0.732355

H -3.878625 -0.817975 0.624812

C -2.515555 -0.423873 2.264073

H -2.700806 0.646093 2.401729

H -3.241028 -0.935076 2.910837

C -1.121179 -0.833333 2.735092

H -0.933652 -1.866818 2.436104

H -1.054623 -0.772656 3.830903

C 0.020389 1.324147 2.875386

H 0.229170 1.154467 3.940250

H 0.765720 1.985771 2.445309

H -0.944646 1.814513 2.780038

C 2.869129 1.189929 -0.356725

H 3.932374 1.093063 -0.099808

H 2.465629 2.099724 0.086191

H 2.777483 1.261247 -1.433767

C 0.661669 0.900504 -3.020149

H 1.735088 1.003213 -2.905620

H 0.187335 1.834386 -2.725812

H 0.452879 0.674756 -4.074303

C -2.751247 1.255771 -0.477757

H -3.796349 1.183106 -0.146669

H -2.764376 1.448361 -1.551407

S -0.188128 2.326186 -0.164225

C -2.039242 2.413478 0.205149

O -0.039206 -1.698901 0.144376

H -2.412257 3.361559 -0.192033

H -2.197715 2.421388 1.285177

=== 3KTMC(N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.121733

N 2.141367 0.000000 0.168219

N 0.101902 -0.144369 -2.141167

N -2.100863 -0.150273 -0.252868

C 1.297239 -0.711023 2.423754

H 1.498723 -0.666670 3.503455

H 1.164765 -1.752924 2.132937

C 2.432785 -0.075461 1.654689

H 3.362374 -0.636888 1.815133

H 2.610390 0.943205 2.004591

C 2.656005 -1.249693 -0.517817

H 3.742886 -1.293370 -0.351216

H 2.188280 -2.099844 -0.020571

C 2.387956 -1.320434 -2.026831

H 2.847712 -2.255292 -2.374514

H 2.929079 -0.527782 -2.554505

C 0.923072 -1.372371 -2.479948

H 0.424967 -2.224781 -2.017229

H 0.897328 -1.495008 -3.573219

C -1.328970 -0.342689 -2.601557

H -1.716949 0.635903 -2.889827

H -1.337403 -0.969437 -3.502692

C -2.192616 -0.959442 -1.524990

S161

H -1.854840 -1.967540 -1.286008

H -3.239292 -1.005411 -1.857948

C -2.789184 -0.945095 0.832592

H -2.445036 -1.976843 0.736187

H -3.867850 -0.920751 0.622223

C -2.514235 -0.459611 2.252835

H -2.722327 0.609757 2.368096

H -3.225854 -0.969275 2.915239

C -1.111061 -0.824547 2.729634

H -0.908333 -1.866351 2.473030

H -1.037947 -0.718293 3.821351

C -0.000555 1.363156 2.753516

H 0.137023 1.264420 3.838173

H 0.796626 1.975883 2.341320

H -0.946382 1.866563 2.562975

C 2.885685 1.208316 -0.334131

H 3.926556 1.160280 0.012882

H 2.395733 2.105207 0.039314

H 2.887910 1.245486 -1.417170

C 0.615455 1.047768 -2.903827

H 1.686508 1.159040 -2.783378

H 0.131811 1.944945 -2.523940

H 0.400479 0.911977 -3.971756

C -2.812092 1.162305 -0.421029

H -2.342739 1.754584 -1.202107

H -2.773921 1.733631 0.504741

H -3.862553 0.978263 -0.681581

N 0.035458 1.954613 -0.161333

N -0.498444 2.974704 0.252040

N -0.972246 3.987754 0.610949

O -0.014319 -1.662600 0.117879

=== 5KTMC(N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.212275

N 2.241713 0.000000 0.231961

N 0.154357 -0.224983 -2.237056

N -2.170853 -0.223240 -0.360262

C 1.290411 -0.731831 2.477788

H 1.510910 -0.714931 3.555740

H 1.140397 -1.766490 2.169013

C 2.460969 -0.109543 1.723608

H 3.367863 -0.699204 1.917622

H 2.653769 0.898772 2.096726

C 2.742441 -1.241376 -0.469042

H 3.828296 -1.310201 -0.295358

H 2.259462 -2.094388 0.011033

C 2.490390 -1.295240 -1.987272

H 3.005787 -2.198982 -2.341331

H 2.999957 -0.467801 -2.492894

C 1.039085 -1.424574 -2.484729

H 0.561895 -2.277097 -1.998036

H 1.059091 -1.606992 -3.571078

C -1.262019 -0.504839 -2.684819

H -1.681641 0.437915 -3.042752

H -1.246371 -1.192334 -3.542085

C -2.149507 -1.091611 -1.592287

H -1.784541 -2.072021 -1.286111

H -3.171577 -1.203776 -1.984477

C -2.815391 -0.989887 0.770708

H -2.448974 -2.017369 0.710057

H -3.900370 -1.005261 0.588572

C -2.531414 -0.440380 2.175619

H -2.700677 0.641386 2.225262

H -3.281682 -0.881122 2.845523

C -1.154434 -0.820353 2.737700

H -0.944056 -1.863794 2.491176

H -1.160870 -0.725541 3.833792

C 0.003225 1.348928 2.859347

H 0.149952 1.244293 3.943234

H 0.796182 1.967607 2.444200

S162

H -0.945792 1.853283 2.681110

C 2.964439 1.224825 -0.237342

H 4.017850 1.178657 0.071260

H 2.483099 2.105105 0.185131

H 2.922224 1.307693 -1.318466

C 0.638522 0.970310 -2.999457

H 1.680752 1.174219 -2.777184

H 0.056896 1.841650 -2.703617

H 0.536070 0.792576 -4.078880

C -2.914631 1.052492 -0.602167

H -2.421771 1.639243 -1.374950

H -2.942548 1.649354 0.309216

H -3.945571 0.833133 -0.912238

N 0.026538 1.931133 -0.184719

N -0.572908 2.913964 0.223371

N -1.099019 3.905977 0.569291

O 0.009884 -1.662269 0.131762

=== 1KTMC(N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.122278

N 2.139669 0.000000 0.163887

N 0.093609 -0.142667 -2.137236

N -2.102888 -0.143439 -0.238644

C 1.300133 -0.707377 2.423100

H 1.504927 -0.660076 3.502223

H 1.168994 -1.750266 2.134915

C 2.433618 -0.072842 1.649812

H 3.364507 -0.632431 1.810095

H 2.610670 0.946958 1.997542

C 2.649360 -1.252184 -0.521104

H 3.736694 -1.299803 -0.358609

H 2.179819 -2.099711 -0.020220

C 2.374654 -1.325706 -2.029253

H 2.831831 -2.262003 -2.377476

H 2.914458 -0.534405 -2.560908

C 0.906760 -1.375739 -2.475000

H 0.407379 -2.223759 -2.003841

H 0.874713 -1.506362 -3.567213

C -1.340910 -0.329768 -2.591608

H -1.723254 0.653423 -2.873222

H -1.358549 -0.952234 -3.495841

C -2.205012 -0.945070 -1.514352

H -1.873879 -1.956743 -1.280674

H -3.252985 -0.981449 -1.844500

C -2.789567 -0.942664 0.845202

H -2.444105 -1.973760 0.744573

H -3.868754 -0.919260 0.636877

C -2.512797 -0.463628 2.267319

H -2.723830 0.604410 2.389868

H -3.220744 -0.979494 2.929136

C -1.106893 -0.826486 2.736377

H -0.904404 -1.868186 2.477980

H -1.028549 -0.721792 3.828006

C -0.004967 1.363042 2.753311

H 0.129438 1.265911 3.838563

H 0.792609 1.977713 2.344325

H -0.951453 1.864483 2.559827

C 2.888069 1.205622 -0.339377

H 3.931094 1.149293 -0.001743

H 2.410055 2.104604 0.042844

H 2.880792 1.249438 -1.421903

C 0.610346 1.043065 -2.908163

H 1.681301 1.154702 -2.787184

H 0.127643 1.943966 -2.536430

H 0.395659 0.900441 -3.975181

C -2.810805 1.172307 -0.393778

H -2.349790 1.764636 -1.179705

H -2.756334 1.740209 0.533365

H -3.865885 0.994919 -0.639733

N 0.038845 1.939499 -0.175309

S163

N -0.463474 2.972973 0.241818

N -0.908189 3.999777 0.596940

O -0.019278 -1.668722 0.122647

=== 3KTMC(F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.088287

N 2.118752 0.000000 0.156029

N 0.077935 0.014589 -2.124934

N -2.075641 0.014525 -0.228936

C 1.270518 -0.754279 2.395712

H 1.467212 -0.725582 3.476843

H 1.103857 -1.788609 2.093967

C 2.427602 -0.146650 1.636575

H 3.332225 -0.754363 1.762016

H 2.652839 0.848704 2.023751

C 2.635662 -1.205072 -0.603072

H 3.724798 -1.252122 -0.454240

H 2.177828 -2.082350 -0.144279

C 2.349010 -1.197619 -2.111813

H 2.786304 -2.123825 -2.508961

H 2.905797 -0.393266 -2.605142

C 0.880892 -1.193255 -2.562578

H 0.369101 -2.069622 -2.162851

H 0.852196 -1.233864 -3.661715

C -1.361328 -0.119264 -2.593421

H -1.715556 0.880507 -2.850855

H -1.391649 -0.719094 -3.511456

C -2.246026 -0.729609 -1.530896

H -1.970325 -1.766901 -1.339431

H -3.298845 -0.692682 -1.844887

C -2.828138 -0.762127 0.825619

H -2.559569 -1.812698 0.693797

H -3.901077 -0.651862 0.612646

C -2.528988 -0.348276 2.262804

H -2.703949 0.720220 2.426253

H -3.252209 -0.864663 2.907318

C -1.135886 -0.774117 2.714763

H -0.981980 -1.823767 2.454514

H -1.041260 -0.672487 3.805380

C 0.043574 1.386903 2.667048

H 0.217353 1.323606 3.748949

H 0.818532 1.977271 2.189381

H -0.900196 1.892227 2.477222

C 2.811024 1.263337 -0.290100

H 3.816313 1.303997 0.145747

H 2.210121 2.114178 0.025388

H 2.913716 1.290314 -1.368364

C 0.606047 1.278561 -2.757142

H 1.689814 1.288470 -2.760003

H 0.247679 2.127500 -2.177759

H 0.267386 1.337347 -3.798218

C -2.636997 1.405940 -0.325525

H -2.070390 1.999226 -1.035547

H -2.552592 1.901720 0.638444

H -3.692555 1.351948 -0.621450

F 0.039710 1.860126 -0.024292

O -0.058097 -1.664477 0.041438

=== 5KTMC(F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.178671

N 2.214809 0.000000 0.217209

N 0.131048 -0.024460 -2.223319

N -2.150918 -0.025312 -0.339516

C 1.261919 -0.772373 2.452711

H 1.478212 -0.766563 3.531489

H 1.079070 -1.800877 2.139390

C 2.453285 -0.183596 1.702211

H 3.331099 -0.825512 1.854402

S164

H 2.702123 0.797158 2.113282

C 2.721335 -1.187643 -0.568609

H 3.809249 -1.259816 -0.412977

H 2.250132 -2.072915 -0.137246

C 2.453690 -1.146635 -2.085282

H 2.945008 -2.039675 -2.495742

H 2.982881 -0.304922 -2.545343

C 0.998147 -1.207959 -2.586700

H 0.507215 -2.093342 -2.178169

H 1.015603 -1.293395 -3.684617

C -1.297123 -0.228301 -2.686640

H -1.674803 0.744893 -3.007639

H -1.304642 -0.880746 -3.569881

C -2.217508 -0.813833 -1.619376

H -1.926057 -1.836597 -1.377658

H -3.249572 -0.823059 -2.000576

C -2.862728 -0.783179 0.753985

H -2.577607 -1.832990 0.650487

H -3.944345 -0.704708 0.567556

C -2.548552 -0.314980 2.181166

H -2.682994 0.767202 2.285478

H -3.307981 -0.764445 2.834414

C -1.183448 -0.764024 2.719306

H -1.026271 -1.815131 2.465176

H -1.169111 -0.673505 3.815852

C 0.052733 1.377236 2.761906

H 0.209096 1.317842 3.847722

H 0.847607 1.956580 2.299530

H -0.879835 1.899374 2.556777

C 2.886102 1.278167 -0.193699

H 3.911347 1.310562 0.197500

H 2.302383 2.117593 0.181916

H 2.933724 1.357447 -1.274709

C 0.627653 1.251769 -2.838502

H 1.704214 1.336748 -2.732344

H 0.167868 2.092683 -2.320689

H 0.387560 1.275032 -3.909426

C -2.731216 1.345009 -0.499010

H -2.155182 1.921181 -1.218338

H -2.679525 1.878641 0.448030

H -3.778511 1.272200 -0.822797

F 0.013744 1.842377 -0.030069

O -0.041745 -1.663567 0.052008

=== 1KTMC(F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.085760

N 2.115306 0.000000 0.152933

N 0.077689 0.006673 -2.121375

N -2.073781 0.005927 -0.227263

C 1.273068 -0.748427 2.394663

H 1.471056 -0.716098 3.475563

H 1.110575 -1.784466 2.095684

C 2.426992 -0.138847 1.632374

H 3.334654 -0.742138 1.759376

H 2.647668 0.859331 2.015333

C 2.632294 -1.208376 -0.599598

H 3.721159 -1.257222 -0.448495

H 2.172038 -2.083839 -0.138750

C 2.347697 -1.206197 -2.108818

H 2.784104 -2.134390 -2.502528

H 2.904430 -0.403154 -2.604604

C 0.878703 -1.202470 -2.557197

H 0.367911 -2.077832 -2.153232

H 0.847651 -1.247177 -3.656232

C -1.359855 -0.127306 -2.590634

H -1.714990 0.872623 -2.846979

H -1.389831 -0.726807 -3.509173

C -2.243436 -0.738944 -1.528106

H -1.965270 -1.775920 -1.337023

H -3.296366 -0.704333 -1.842455

S165

C -2.824326 -0.772713 0.826480

H -2.551751 -1.822653 0.695843

H -3.897668 -0.666379 0.612936

C -2.526824 -0.357573 2.263676

H -2.705391 0.710345 2.427082

H -3.247257 -0.877710 2.908446

C -1.131431 -0.778670 2.713313

H -0.974623 -1.827602 2.451081

H -1.035446 -0.677948 3.804003

C 0.037386 1.386496 2.664115

H 0.207519 1.323801 3.746759

H 0.812741 1.978416 2.188680

H -0.907381 1.888784 2.470152

C 2.810238 1.259744 -0.298268

H 3.814813 1.299904 0.139476

H 2.209727 2.112554 0.013087

H 2.914953 1.281386 -1.376620

C 0.605233 1.266966 -2.759781

H 1.689034 1.278859 -2.759422

H 0.243508 2.118554 -2.186294

H 0.268651 1.317666 -3.802072

C -2.640705 1.394133 -0.324984

H -2.077219 1.988262 -1.037024

H -2.556432 1.891579 0.638364

H -3.696630 1.335233 -0.619230

F 0.038287 1.856418 -0.030831

O -0.059355 -1.665998 0.048319

=== 3KTMC(NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.119453

N 2.142092 0.000000 0.178991

N 0.084339 -0.117816 -2.145020

N -2.100488 -0.119836 -0.252587

C 1.286349 -0.730006 2.426595

H 1.483526 -0.692036 3.507232

H 1.138782 -1.769441 2.133325

C 2.436368 -0.110966 1.665556

H 3.351174 -0.698917 1.812406

H 2.641798 0.895680 2.034284

C 2.655108 -1.236237 -0.536756

H 3.742079 -1.282423 -0.373830

H 2.190363 -2.097174 -0.055363

C 2.383827 -1.274171 -2.046439

H 2.855641 -2.194172 -2.417540

H 2.913663 -0.462467 -2.556738

C 0.918597 -1.335800 -2.497642

H 0.427945 -2.198098 -2.045262

H 0.892232 -1.446097 -3.591866

C -1.347813 -0.327641 -2.607424

H -1.738677 0.644738 -2.912686

H -1.352235 -0.968681 -3.498052

C -2.211746 -0.929643 -1.522946

H -1.887401 -1.942217 -1.282749

H -3.260779 -0.962472 -1.849385

C -2.803598 -0.901338 0.834868

H -2.479534 -1.939900 0.739365

H -3.881295 -0.858087 0.623416

C -2.521928 -0.420570 2.254878

H -2.714368 0.651313 2.371130

H -3.241028 -0.920153 2.916852

C -1.124694 -0.805757 2.730640

H -0.938443 -1.852106 2.479241

H -1.048963 -0.696963 3.821715

C 0.010907 1.369781 2.740488

H 0.122178 1.275118 3.828306

H 0.822757 1.968984 2.339287

H -0.919104 1.886609 2.514525

C 2.894409 1.215212 -0.297537

H 3.951942 1.114768 -0.021171

H 2.476439 2.106902 0.162695

S166

H 2.831155 1.322516 -1.373522

C 0.587375 1.082768 -2.903630

H 1.641883 1.251521 -2.722302

H 0.038144 1.967699 -2.592372

H 0.443840 0.914783 -3.978810

C -2.782308 1.210889 -0.414658

H -2.315328 1.789927 -1.205686

H -2.697051 1.785520 0.504906

H -3.842473 1.050250 -0.649043

N -0.014392 1.934751 -0.085207

C -0.032086 3.131990 -0.133751

S -0.058320 4.785282 -0.199770

O -0.015434 -1.660478 0.097526

=== 5TMC(NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.209110

N 2.241237 0.000000 0.244402

N 0.156358 -0.195190 -2.241226

N -2.167153 -0.202023 -0.375360

C 1.281547 -0.738658 2.486644

H 1.496228 -0.719638 3.565617

H 1.127026 -1.774204 2.181821

C 2.461124 -0.126673 1.736221

H 3.359081 -0.731836 1.922488

H 2.668716 0.874797 2.119529

C 2.743953 -1.230821 -0.476533

H 3.829095 -1.300941 -0.300691

H 2.261547 -2.092351 -0.011428

C 2.497077 -1.259315 -1.995788

H 3.019388 -2.153392 -2.363686

H 3.002316 -0.419600 -2.485403

C 1.047865 -1.389570 -2.498672

H 0.572510 -2.250436 -2.025155

H 1.072913 -1.559146 -3.586811

C -1.258687 -0.475525 -2.698351

H -1.675608 0.467176 -3.059536

H -1.235919 -1.163096 -3.555086

C -2.156014 -1.060599 -1.611451

H -1.804001 -2.048362 -1.312219

H -3.178365 -1.158050 -2.006340

C -2.825573 -0.955907 0.755534

H -2.476899 -1.989722 0.698043

H -3.910179 -0.952787 0.570731

C -2.537120 -0.406104 2.159912

H -2.690872 0.677968 2.204542

H -3.294820 -0.834546 2.828967

C -1.168017 -0.802404 2.731146

H -0.970485 -1.849920 2.491692

H -1.178822 -0.700743 3.826634

C 0.010005 1.359836 2.835037

H 0.124513 1.268166 3.923980

H 0.821301 1.961092 2.430902

H -0.922011 1.877127 2.612667

C 2.972613 1.226672 -0.214466

H 4.038315 1.145097 0.041028

H 2.546084 2.104974 0.267144

H 2.883445 1.353464 -1.288763

C 0.641062 1.008318 -2.994077

H 1.669425 1.240419 -2.735757

H 0.024899 1.868762 -2.738531

H 0.585537 0.821410 -4.075602

C -2.883926 1.089687 -0.617632

H -2.388243 1.661826 -1.398621

H -2.873278 1.694938 0.287490

H -3.924243 0.889682 -0.909319

N -0.057054 1.917211 -0.101705

C -0.085052 3.115918 -0.176055

S -0.120387 4.765627 -0.280406

O 0.007810 -1.657539 0.123761

S167

=== 1KTMC(NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.116459

N 2.138808 0.000000 0.178608

N 0.083583 -0.127837 -2.143358

N -2.097635 -0.131163 -0.252246

C 1.286308 -0.727789 2.425101

H 1.483324 -0.688989 3.505856

H 1.140532 -1.767802 2.131828

C 2.435528 -0.107936 1.663509

H 3.351019 -0.695210 1.810392

H 2.639636 0.899429 2.031329

C 2.652707 -1.238121 -0.532495

H 3.739339 -1.285301 -0.366752

H 2.185239 -2.098022 -0.050962

C 2.384167 -1.279081 -2.042509

H 2.858332 -2.198867 -2.411640

H 2.911437 -0.465849 -2.553272

C 0.918837 -1.345474 -2.492250

H 0.431274 -2.206807 -2.034285

H 0.891111 -1.460816 -3.586060

C -1.346053 -0.344292 -2.605654

H -1.741800 0.625315 -2.913920

H -1.348063 -0.989117 -3.493817

C -2.206329 -0.946373 -1.518382

H -1.875851 -1.956563 -1.274878

H -3.255492 -0.986059 -1.844086

C -2.799582 -0.911091 0.836377

H -2.471572 -1.949051 0.745406

H -3.877328 -0.872168 0.623721

C -2.520201 -0.425099 2.255166

H -2.714169 0.646915 2.367574

H -3.238047 -0.924844 2.918539

C -1.121752 -0.806345 2.730790

H -0.934342 -1.852903 2.480538

H -1.044959 -0.695235 3.821663

C 0.009829 1.369255 2.737057

H 0.122184 1.274742 3.824895

H 0.820983 1.968904 2.334631

H -0.921287 1.884599 2.511433

C 2.892482 1.212363 -0.301143

H 3.951308 1.108188 -0.030274

H 2.479221 2.104756 0.162523

H 2.823251 1.320500 -1.376827

C 0.583362 1.068787 -2.909113

H 1.636192 1.244886 -2.724052

H 0.027110 1.952761 -2.607068

H 0.445489 0.891319 -3.983766

C -2.786858 1.194124 -0.421005

H -2.322126 1.771966 -1.214468

H -2.705708 1.773109 0.496389

H -3.845929 1.025899 -0.655740

N -0.018466 1.934331 -0.089896

C -0.031259 3.132152 -0.148589

S -0.045231 4.787111 -0.233597

O -0.013923 -1.663931 0.103247

KTMC(AN) + PMe3

=== 3RC_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.122457

N 2.147187 0.000000 0.188570

N 0.080983 -0.105512 -2.139755

N -2.092795 -0.107601 -0.250873

C 1.288164 -0.735184 2.434861

H 1.479542 -0.697375 3.515510

H 1.138816 -1.776404 2.149150

C 2.443090 -0.122052 1.678316

H 3.350883 -0.720912 1.819069

S168

H 2.664114 0.879301 2.054226

C 2.651925 -1.246599 -0.531804

H 3.737259 -1.296562 -0.366513

H 2.188272 -2.105634 -0.046429

C 2.380477 -1.279724 -2.039737

H 2.845265 -2.203292 -2.410106

H 2.922884 -0.476126 -2.550334

C 0.918439 -1.331228 -2.496522

H 0.405597 -2.200001 -2.081852

H 0.897886 -1.421237 -3.591373

C -1.352795 -0.327134 -2.614048

H -1.741274 0.635864 -2.952539

H -1.345212 -0.999497 -3.479510

C -2.217738 -0.915999 -1.527355

H -1.914225 -1.941855 -1.314449

H -3.268526 -0.931322 -1.846329

C -2.801776 -0.895805 0.836014

H -2.483002 -1.934593 0.730242

H -3.876841 -0.848124 0.617722

C -2.526328 -0.426137 2.259888

H -2.731443 0.642203 2.391833

H -3.243162 -0.937845 2.914504

C -1.129673 -0.809177 2.735909

H -0.941050 -1.855794 2.488084

H -1.050376 -0.699671 3.825663

C 0.012616 1.362339 2.761237

H 0.116426 1.257858 3.847426

H 0.840742 1.956890 2.383122

H -0.920412 1.880854 2.546097

C 2.935065 1.194480 -0.288394

H 3.993699 1.052600 -0.038893

H 2.575505 2.094491 0.206303

H 2.855293 1.319888 -1.361762

C 0.592743 1.082321 -2.914366

H 1.635623 1.281111 -2.695578

H 0.000670 1.963381 -2.673959

H 0.500495 0.878363 -3.987963

C -2.781784 1.220933 -0.407943

H -2.337041 1.788991 -1.222243

H -2.697666 1.796557 0.513008

H -3.843622 1.058362 -0.627909

N 0.003667 2.118221 -0.092754

C -0.000804 3.283785 -0.151970

C -0.008859 4.737041 -0.228683

H 0.646970 5.084081 -1.035306

H 0.340450 5.175002 0.713266

H -1.021906 5.104970 -0.424964

O -0.020179 -1.633987 0.099531

P -1.585302 -4.608745 -2.675419

C -3.326685 -5.214502 -3.159528

H -3.337097 -6.299825 -3.306985

H -4.039573 -4.955346 -2.371854

H -3.637329 -4.727112 -4.087530

C -0.564253 -5.431565 -4.059529

H -0.788074 -6.501141 -4.128292

H -0.799370 -4.957652 -5.016080

H 0.503194 -5.305523 -3.857245

C -1.209333 -5.807540 -1.238135

H -1.384508 -6.846203 -1.535593

H -0.164325 -5.697576 -0.931474

H -1.852036 -5.568373 -0.385522

=== 3TS_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.130149

N 2.156414 0.000000 0.225207

N 0.085357 0.001158 -2.155458

N -2.094829 -0.000322 -0.288848

C 1.248418 -0.794069 2.445125

H 1.434793 -0.779943 3.528236

H 1.051188 -1.815057 2.126741

S169

C 2.442054 -0.225130 1.706719

H 3.305296 -0.892787 1.814796

H 2.735336 0.735037 2.136098

C 2.682784 -1.176726 -0.579337

H 3.769446 -1.228004 -0.418407

H 2.218895 -2.065824 -0.157646

C 2.415173 -1.108663 -2.088918

H 2.917040 -1.983005 -2.525742

H 2.925635 -0.249802 -2.537968

C 0.955803 -1.179551 -2.556092

H 0.477329 -2.068576 -2.150076

H 0.942517 -1.239998 -3.654234

C -1.337267 -0.220071 -2.651405

H -1.721001 0.740757 -3.000790

H -1.324478 -0.887025 -3.522197

C -2.232238 -0.789978 -1.570445

H -1.947193 -1.813748 -1.339386

H -3.279561 -0.779726 -1.904709

C -2.846283 -0.744812 0.796443

H -2.579111 -1.797765 0.698117

H -3.919893 -0.643257 0.584612

C -2.545585 -0.283332 2.221693

H -2.684849 0.797367 2.338079

H -3.301090 -0.739163 2.874815

C -1.178496 -0.739548 2.727149

H -1.043293 -1.794027 2.487966

H -1.123107 -0.626843 3.818766

C 0.082770 1.354500 2.780091

H 0.193631 1.237582 3.865401

H 0.932065 1.914161 2.396089

H -0.826008 1.919659 2.579125

C 2.932725 1.235085 -0.159172

H 3.997017 1.080675 0.058862

H 2.575303 2.087662 0.414640

H 2.830490 1.454268 -1.216603

C 0.587581 1.234437 -2.863135

H 1.611102 1.458645 -2.583861

H -0.041315 2.085474 -2.609500

H 0.550670 1.076524 -3.948490

C -2.729076 1.353262 -0.456633

H -2.231544 1.913777 -1.244589

H -2.652785 1.916031 0.472247

H -3.788928 1.236213 -0.715509

N 0.055225 2.232915 -0.019873

C 0.064293 3.400803 -0.046672

C 0.076004 4.856709 -0.077623

H 0.846253 5.221136 -0.765858

H 0.285066 5.261393 0.918535

H -0.893569 5.243455 -0.409404

O 0.007249 -1.774895 0.161876

P -0.574433 -3.945841 -0.271622

C -0.988104 -4.543889 1.467469

H -0.963657 -5.637247 1.502207

H -0.256235 -4.149756 2.175280

H -1.986830 -4.205844 1.754021

C -1.792390 -4.928321 -1.362317

H -1.698755 -5.998842 -1.150505

H -2.816754 -4.610971 -1.153238

H -1.569814 -4.751536 -2.417207

C 1.079817 -4.783668 -0.623798

H 0.992816 -5.862386 -0.460267

H 1.379569 -4.608182 -1.659737

H 1.844524 -4.384901 0.045731

=== 3P_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.072474

N 2.101255 0.000000 0.166445

N 0.025976 0.070916 -2.106407

N -2.063380 0.069823 -0.187897

C 1.255668 -0.774484 2.389850

S170

H 1.445572 -0.761710 3.472825

H 1.067478 -1.802148 2.074126

C 2.429328 -0.181999 1.641793

H 3.319566 -0.814075 1.746948

H 2.687260 0.797962 2.047998

C 2.571830 -1.218580 -0.611570

H 3.656631 -1.318684 -0.461929

H 2.072661 -2.079175 -0.160405

C 2.281110 -1.184621 -2.119305

H 2.703816 -2.110141 -2.533970

H 2.845449 -0.384022 -2.608448

C 0.806411 -1.157161 -2.547764

H 0.284492 -2.018153 -2.123659

H 0.754577 -1.215907 -3.644594

C -1.418015 -0.051219 -2.572887

H -1.769095 0.949212 -2.833190

H -1.460527 -0.651448 -3.489953

C -2.287753 -0.654803 -1.492421

H -2.021741 -1.697841 -1.311551

H -3.347989 -0.600728 -1.778979

C -2.867547 -0.651760 0.872494

H -2.663034 -1.716365 0.740196

H -3.931993 -0.474964 0.662234

C -2.540622 -0.256041 2.310519

H -2.699435 0.812931 2.487960

H -3.268515 -0.760789 2.959269

C -1.151280 -0.709177 2.753218

H -1.033371 -1.771061 2.527272

H -1.034081 -0.571124 3.837498

C 0.090936 1.415981 2.579672

H 0.350105 1.420124 3.646315

H 0.833293 1.982816 2.020284

H -0.868412 1.914673 2.451119

C 2.843802 1.238704 -0.277572

H 3.872195 1.206892 0.101609

H 2.336378 2.127175 0.101135

H 2.890863 1.302455 -1.358138

C 0.573410 1.317631 -2.760894

H 1.655323 1.345034 -2.710224

H 0.179307 2.201045 -2.256285

H 0.286638 1.334204 -3.819125

C -2.516861 1.504083 -0.276118

H -1.875638 2.074267 -0.946527

H -2.460345 1.968490 0.707188

H -3.555116 1.552221 -0.629479

N 0.319514 3.806163 -0.134981

C 0.356450 4.978375 -0.126245

C 0.405659 6.435702 -0.117275

H 1.075719 6.802568 -0.901619

H 0.771320 6.802936 0.847266

H -0.590286 6.855878 -0.290689

O -0.259909 -2.631837 0.157198

P -0.366687 -4.285806 0.203080

C -0.333483 -4.953529 1.946375

H -0.407203 -6.044254 1.922172

H 0.601823 -4.670902 2.434655

H -1.175828 -4.552275 2.513856

C -1.941943 -4.918707 -0.575406

H -1.966195 -6.010490 -0.517924

H -2.806728 -4.514950 -0.044257

H -1.985539 -4.616760 -1.624282

C 1.037179 -5.120299 -0.703586

H 0.917760 -6.205523 -0.641647

H 1.031411 -4.822321 -1.754437

H 1.990957 -4.841458 -0.249943

=== 5P_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.241277

N 2.208231 0.000000 0.229115

N 0.147292 -0.652966 -2.170776

S171

N -2.086744 -0.699647 -0.182568

C 1.362036 -0.580012 2.529616

H 1.592270 -0.489408 3.602281

H 1.306864 -1.643403 2.278853

C 2.452401 0.105265 1.719404

H 3.429273 -0.336049 1.963137

H 2.513709 1.167160 1.970624

C 2.713529 -1.342474 -0.268353

H 3.788518 -1.398532 -0.036926

H 2.190504 -2.116395 0.303376

C 2.507013 -1.613420 -1.765594

H 3.055317 -2.540326 -1.983337

H 2.992266 -0.851367 -2.384724

C 1.057730 -1.864052 -2.204859

H 0.620359 -2.616319 -1.541038

H 1.055767 -2.259799 -3.232706

C -1.258047 -1.082958 -2.522162

H -1.785425 -0.207848 -2.909427

H -1.226500 -1.819159 -3.338561

C -1.995262 -1.675884 -1.330598

H -1.471026 -2.555069 -0.946021

H -3.006310 -1.981886 -1.638907

C -2.649269 -1.439115 1.013292

H -2.141287 -2.406431 1.046008

H -3.718863 -1.613740 0.824530

C -2.454698 -0.734329 2.359100

H -2.771652 0.314850 2.323123

H -3.132290 -1.214399 3.077492

C -1.032828 -0.881962 2.907557

H -0.708314 -1.914981 2.757566

H -1.015421 -0.669622 3.986949

C -0.119507 1.393194 2.783221

H 0.069521 1.403130 3.865689

H 0.588562 2.059926 2.291531

H -1.126185 1.771403 2.599731

C 2.947779 1.125000 -0.435286

H 4.024266 1.046770 -0.231332

H 2.581367 2.076469 -0.047094

H 2.796115 1.107403 -1.511312

C 0.578355 0.360364 -3.188829

H 1.604332 0.675561 -3.013809

H -0.071064 1.234992 -3.126250

H 0.515114 -0.060303 -4.202303

C -2.997117 0.444678 -0.525969

H -2.604249 1.009985 -1.370489

H -3.080331 1.117398 0.328159

H -3.997665 0.069395 -0.779561

N -0.248755 2.156979 -0.405239

C -0.374261 3.293912 -0.646192

C -0.534342 4.708939 -0.944652

H 0.174089 5.018701 -1.720452

H -0.355981 5.313370 -0.049302

H -1.549878 4.911062 -1.302630

O 0.177597 -3.333707 0.733733

P 0.319288 -4.953145 1.055980

C -1.303945 -5.858317 0.881102

H -1.163807 -6.919065 1.106501

H -2.035597 -5.439155 1.574472

H -1.673462 -5.754849 -0.141709

C 1.520276 -5.805869 -0.091722

H 1.582978 -6.868035 0.160312

H 1.178387 -5.703274 -1.124609

H 2.510306 -5.355532 0.009745

C 0.925161 -5.281095 2.790988

H 0.999440 -6.358584 2.961169

H 1.909517 -4.827776 2.928508

H 0.225052 -4.852129 3.511726

=== 1RC_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.116133

S172

N 2.142189 0.000000 0.196667

N 0.079526 -0.113115 -2.137337

N -2.088129 -0.116801 -0.258183

C 1.279115 -0.747872 2.431583

H 1.465658 -0.718939 3.513617

H 1.122976 -1.786741 2.137627

C 2.441486 -0.139345 1.683399

H 3.342012 -0.750739 1.816564

H 2.673837 0.854685 2.071246

C 2.659349 -1.236137 -0.532837

H 3.744296 -1.278954 -0.363061

H 2.199311 -2.103828 -0.058983

C 2.394092 -1.256245 -2.041361

H 2.873286 -2.168969 -2.421271

H 2.923048 -0.437098 -2.541885

C 0.933304 -1.326682 -2.496269

H 0.434106 -2.204189 -2.082889

H 0.911980 -1.415419 -3.591426

C -1.347089 -0.360897 -2.617549

H -1.747659 0.590202 -2.975225

H -1.327014 -1.051602 -3.468387

C -2.206631 -0.942728 -1.522764

H -1.893563 -1.963781 -1.297646

H -3.257545 -0.972913 -1.841231

C -2.803115 -0.891444 0.833996

H -2.488014 -1.932836 0.740702

H -3.877538 -0.841453 0.612374

C -2.528493 -0.408671 2.253843

H -2.726169 0.662597 2.374212

H -3.249157 -0.910388 2.912446

C -1.135270 -0.796507 2.734920

H -0.954604 -1.846635 2.494938

H -1.056038 -0.678323 3.823813

C 0.027602 1.363594 2.751349

H 0.141121 1.260396 3.837201

H 0.855438 1.952175 2.362861

H -0.904612 1.886633 2.542684

C 2.922633 1.203288 -0.268469

H 3.984522 1.056560 -0.035827

H 2.569060 2.093416 0.248619

H 2.826615 1.348836 -1.338427

C 0.576810 1.079749 -2.912563

H 1.611278 1.303931 -2.677270

H -0.039422 1.948664 -2.688874

H 0.506780 0.864643 -3.985808

C -2.779435 1.207330 -0.437224

H -2.325477 1.769091 -1.250435

H -2.709128 1.791138 0.479621

H -3.837474 1.037774 -0.669955

N -0.001130 2.107729 -0.097941

C -0.000029 3.272885 -0.171703

C -0.000406 4.724787 -0.264798

H 0.744134 5.063429 -0.994112

H 0.237732 5.172658 0.706588

H -0.984593 5.088626 -0.580869

O -0.017795 -1.642057 0.106318

P -1.521471 -4.527969 -2.920058

C -2.612526 -4.873072 -4.444545

H -2.654727 -5.945454 -4.661748

H -3.626110 -4.507406 -4.259564

H -2.205110 -4.350450 -5.313852

C 0.043974 -5.498520 -3.417210

H -0.208475 -6.520529 -3.719251

H 0.538661 -4.996656 -4.253241

H 0.734836 -5.539764 -2.569906

C -2.286702 -5.764274 -1.687240

H -2.349367 -6.766171 -2.124665

H -1.671824 -5.807540 -0.783227

H -3.292998 -5.433735 -1.413687

=== 1TS_O (AN) ===

S173

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.143695

N 2.151733 0.000000 0.234698

N 0.073519 0.006614 -2.140578

N -2.107770 -0.008566 -0.277684

C 1.245535 -0.796546 2.454457

H 1.435402 -0.787186 3.537035

H 1.043247 -1.815452 2.133219

C 2.438942 -0.229273 1.715058

H 3.300866 -0.899177 1.820749

H 2.735872 0.729169 2.145873

C 2.667799 -1.177722 -0.570886

H 3.752602 -1.247248 -0.403539

H 2.191564 -2.064355 -0.156032

C 2.411146 -1.094053 -2.081437

H 2.914806 -1.963278 -2.526402

H 2.923285 -0.229972 -2.517870

C 0.954580 -1.161410 -2.554018

H 0.477663 -2.057922 -2.163798

H 0.944046 -1.209189 -3.652716

C -1.348200 -0.234142 -2.635776

H -1.743688 0.719975 -2.989705

H -1.326257 -0.904769 -3.503115

C -2.235350 -0.809976 -1.550210

H -1.930861 -1.825524 -1.307259

H -3.282112 -0.820769 -1.886135

C -2.855932 -0.744010 0.815235

H -2.591915 -1.796714 0.723099

H -3.930437 -0.638620 0.609645

C -2.545396 -0.276580 2.236650

H -2.676476 0.805682 2.348908

H -3.301437 -0.724253 2.894718

C -1.179629 -0.739551 2.739307

H -1.045729 -1.792425 2.490830

H -1.122742 -0.632892 3.831460

C 0.084879 1.350148 2.801188

H 0.196970 1.227425 3.885791

H 0.934739 1.912263 2.421223

H -0.824405 1.916263 2.605105

C 2.934556 1.231024 -0.149074

H 3.998635 1.072622 0.067241

H 2.582447 2.084608 0.426966

H 2.831921 1.452761 -1.206029

C 0.559431 1.248614 -2.844793

H 1.580432 1.484278 -2.564511

H -0.080195 2.091337 -2.590185

H 0.524323 1.092141 -3.930214

C -2.754055 1.337650 -0.459760

H -2.255557 1.902812 -1.243795

H -2.695805 1.903483 0.468616

H -3.809644 1.208413 -0.729962

N 0.017897 2.137576 -0.002428

C 0.047299 3.304976 -0.007271

C 0.078982 4.760643 -0.012095

H 0.916772 5.126338 -0.615543

H 0.194170 5.146645 1.006551

H -0.849109 5.165165 -0.430159

O -0.092011 -1.776622 0.244776

P -0.298607 -3.958558 -0.452706

C -1.785738 -4.529880 0.555682

H -1.762472 -5.618961 0.660840

H -1.753255 -4.076191 1.547861

H -2.714483 -4.245673 0.055551

C -0.400032 -5.032287 -2.025786

H -0.438138 -6.090161 -1.744625

H -1.299836 -4.778098 -2.590473

H 0.478714 -4.858918 -2.650942

C 1.165374 -4.689037 0.479332

H 1.002932 -5.758003 0.648536

H 2.082636 -4.560039 -0.099879

H 1.272401 -4.186011 1.441997

S174

=== 1P_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.133305

N 2.138978 0.000000 0.196895

N 0.068154 -0.422860 -2.101999

N -2.083496 -0.427494 -0.180885

C 1.338144 -0.613236 2.473249

H 1.531594 -0.523441 3.551842

H 1.265749 -1.674633 2.223489

C 2.437258 0.055524 1.681846

H 3.405716 -0.421346 1.884060

H 2.537955 1.106266 1.962018

C 2.607806 -1.342897 -0.340777

H 3.684282 -1.429849 -0.131789

H 2.076369 -2.116228 0.222516

C 2.362695 -1.566860 -1.836153

H 2.835711 -2.526151 -2.086107

H 2.892016 -0.829020 -2.447830

C 0.892502 -1.692632 -2.247331

H 0.416784 -2.455535 -1.623098

H 0.835462 -2.009966 -3.299183

C -1.354337 -0.721522 -2.531953

H -1.805352 0.215690 -2.864803

H -1.346264 -1.395611 -3.398880

C -2.140674 -1.327091 -1.393090

H -1.714121 -2.286006 -1.088576

H -3.185736 -1.491896 -1.692237

C -2.724447 -1.197770 0.957498

H -2.304646 -2.205860 0.923089

H -3.801817 -1.261918 0.748651

C -2.480094 -0.613012 2.344198

H -2.764422 0.443259 2.406584

H -3.149297 -1.131718 3.042913

C -1.050247 -0.856811 2.814001

H -0.784648 -1.895608 2.604285

H -0.964548 -0.687117 3.896770

C -0.091230 1.392694 2.692158

H 0.041583 1.370872 3.781625

H 0.670089 2.034062 2.253294

H -1.069024 1.816374 2.464817

C 2.930368 1.113671 -0.430605

H 3.991670 1.013089 -0.168027

H 2.562682 2.070211 -0.060668

H 2.844782 1.100362 -1.511367

C 0.577141 0.635412 -3.040688

H 1.622243 0.858604 -2.856312

H -0.005556 1.546599 -2.906916

H 0.474946 0.295277 -4.079606

C -2.888699 0.819522 -0.419768

H -2.480183 1.388030 -1.252498

H -2.864120 1.448420 0.469677

H -3.931677 0.557860 -0.640644

N -0.126668 2.101578 -0.271913

C -0.193686 3.257978 -0.424301

C -0.280885 4.699765 -0.612672

H 0.355461 5.017963 -1.445326

H 0.043822 5.226787 0.290796

H -1.311780 4.996794 -0.833248

O 0.001842 -3.208584 0.588663

P 0.052011 -4.845222 0.848980

C -1.032509 -5.373737 2.274422

H -0.973270 -6.458061 2.402209

H -0.696819 -4.887039 3.193007

H -2.069010 -5.093784 2.073254

C -0.520889 -5.817790 -0.638959

H -0.471735 -6.888621 -0.423605

H -1.551794 -5.548359 -0.879394

H 0.120706 -5.595466 -1.494337

C 1.773495 -5.450842 1.247658

H 1.756422 -6.531473 1.413300

H 2.445502 -5.227349 0.416103

S175

H 2.137557 -4.956627 2.151262

KTMC(TF) + PMe3

=== 3RC_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.120719

N 2.126231 0.000000 0.165172

N 0.089569 -0.142560 -2.143071

N -2.097409 -0.114662 -0.235108

C 1.299729 -0.704659 2.428556

H 1.502403 -0.641528 3.507290

H 1.186941 -1.755761 2.160147

C 2.430226 -0.072758 1.652180

H 3.354787 -0.643932 1.802569

H 2.615811 0.946287 1.996274

C 2.639151 -1.255024 -0.516336

H 3.729440 -1.279990 -0.370302

H 2.205598 -2.104492 0.011947

C 2.350424 -1.351844 -2.020914

H 2.799438 -2.297272 -2.354593

H 2.892307 -0.573610 -2.569164

C 0.881207 -1.396054 -2.464044

H 0.374843 -2.236227 -1.989655

H 0.848107 -1.531707 -3.555294

C -1.350392 -0.296314 -2.596167

H -1.708880 0.697392 -2.870098

H -1.381069 -0.915466 -3.502344

C -2.225177 -0.897569 -1.520449

H -1.925614 -1.922460 -1.299910

H -3.275114 -0.900392 -1.845397

C -2.792231 -0.917930 0.840666

H -2.460595 -1.952534 0.730126

H -3.870205 -0.878061 0.629663

C -2.512696 -0.456780 2.267664

H -2.719327 0.610153 2.402206

H -3.221555 -0.979122 2.923505

C -1.106930 -0.828661 2.728959

H -0.906926 -1.869212 2.466215

H -1.025747 -0.729962 3.820679

C -0.011389 1.366763 2.745722

H 0.083351 1.260965 3.834236

H 0.801025 1.972742 2.359712

H -0.939242 1.880791 2.509731

C 2.871550 1.206814 -0.340419

H 3.923938 1.125470 -0.039653

H 2.433912 2.104717 0.087603

H 2.831736 1.270123 -1.421020

C 0.637007 1.007485 -2.953668

H 1.694135 1.153305 -2.768419

H 0.094980 1.918047 -2.707706

H 0.506690 0.776380 -4.019518

C -2.774642 1.222291 -0.361876

H -2.339865 1.804195 -1.170085

H -2.651120 1.785426 0.561773

H -3.845193 1.069556 -0.549813

O 0.051142 1.972203 0.018073

O -0.034384 -1.645143 0.106631

C -0.258979 3.145498 -0.463573

O -0.813459 3.416037 -1.546063

C 0.081030 4.287837 0.512413

F 0.054568 5.521202 -0.076707

F -0.834559 4.290180 1.568149

F 1.347080 4.111990 1.080346

P 1.846890 -4.642941 1.707574

C 0.011877 -5.112980 1.949156

H -0.161826 -6.174049 1.738005

H -0.284059 -4.902684 2.981495

H -0.597479 -4.503622 1.274599

C 2.117524 -5.412582 -0.019367

H 1.802356 -6.461360 -0.042018

S176

H 1.536477 -4.849998 -0.756015

H 3.177230 -5.352201 -0.284864

C 2.667899 -5.983112 2.783753

H 2.291305 -6.981857 2.536726

H 3.750378 -5.958297 2.627781

H 2.466667 -5.772676 3.838253

=== 3TS_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.132996

N 2.146068 0.000000 0.201273

N 0.085901 -0.049661 -2.152460

N -2.102984 -0.019300 -0.266760

C 1.268092 -0.751337 2.441930

H 1.469684 -0.716440 3.523304

H 1.105234 -1.786522 2.150178

C 2.436376 -0.156082 1.683931

H 3.334342 -0.773186 1.821074

H 2.670016 0.835734 2.074261

C 2.663975 -1.202229 -0.559240

H 3.755438 -1.242133 -0.417198

H 2.220376 -2.079479 -0.092816

C 2.375355 -1.209336 -2.069959

H 2.852976 -2.116951 -2.465144

H 2.901211 -0.383323 -2.560242

C 0.910140 -1.260151 -2.530979

H 0.411279 -2.123743 -2.098535

H 0.896832 -1.343391 -3.628616

C -1.348150 -0.211533 -2.627793

H -1.700377 0.776415 -2.928547

H -1.368861 -0.846845 -3.523154

C -2.249131 -0.789904 -1.556002

H -1.965206 -1.816202 -1.332946

H -3.296559 -0.762069 -1.890985

C -2.844259 -0.772982 0.810673

H -2.579079 -1.823999 0.700666

H -3.920275 -0.664583 0.610321

C -2.534086 -0.323415 2.238703

H -2.674513 0.755398 2.362281

H -3.279728 -0.791259 2.895337

C -1.156289 -0.766759 2.727845

H -1.008941 -1.817180 2.473986

H -1.096872 -0.665667 3.821711

C 0.047155 1.360286 2.774973

H 0.155602 1.241906 3.861944

H 0.869721 1.945602 2.379542

H -0.865120 1.909565 2.560316

C 2.899220 1.233336 -0.230772

H 3.954018 1.131172 0.058183

H 2.463871 2.106609 0.247152

H 2.852486 1.364052 -1.305647

C 0.623504 1.153531 -2.891054

H 1.664488 1.329521 -2.646975

H 0.045962 2.037934 -2.629858

H 0.550374 0.966367 -3.971275

C -2.720641 1.345296 -0.405546

H -2.233685 1.919579 -1.188384

H -2.610632 1.896094 0.527158

H -3.789387 1.238440 -0.635275

O 0.091723 2.049019 0.052457

O -0.168090 -1.838920 0.009772

C -0.203650 3.238297 -0.384395

O -0.738111 3.568538 -1.464158

C 0.125317 4.338536 0.640973

F 0.117418 5.599254 0.107103

F -0.808894 4.303887 1.682673

F 1.380638 4.132461 1.227250

P 0.132165 -3.855450 0.645318

C -1.629440 -4.524256 0.555132

H -1.617076 -5.617938 0.520556

H -2.196729 -4.205305 1.433079

S177

H -2.117837 -4.141936 -0.343306

C 0.961401 -4.735044 -0.808138

H 0.819610 -5.816831 -0.722736

H 0.519496 -4.389438 -1.744732

H 2.032127 -4.516820 -0.816397

C 0.832897 -4.836326 2.137305

H 0.664234 -5.909795 1.998585

H 1.905710 -4.648506 2.226782

H 0.336059 -4.509284 3.054081

=== 3P_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.141149

N 2.141919 0.000000 0.177757

N 0.076847 -0.503358 -2.057890

N -2.059586 -0.526027 -0.126423

C 1.386750 -0.459458 2.506885

H 1.582007 -0.254664 3.570424

H 1.414776 -1.542304 2.361490

C 2.414700 0.229759 1.642925

H 3.428200 -0.119214 1.892091

H 2.391856 1.309771 1.804777

C 2.588764 -1.385879 -0.231230

H 3.671434 -1.470482 -0.044604

H 2.068011 -2.105240 0.408406

C 2.300214 -1.747564 -1.696779

H 2.712736 -2.753800 -1.851480

H 2.856591 -1.102793 -2.384305

C 0.816973 -1.824960 -2.090874

H 0.311312 -2.511223 -1.403299

H 0.739020 -2.232318 -3.111483

C -1.357368 -0.695019 -2.492925

H -1.743368 0.295181 -2.742377

H -1.390426 -1.308070 -3.405699

C -2.176870 -1.330634 -1.394824

H -1.821348 -2.339856 -1.170323

H -3.232192 -1.404540 -1.697192

C -2.616715 -1.388330 0.982833

H -2.115880 -2.358791 0.908320

H -3.689985 -1.531543 0.783351

C -2.410290 -0.839080 2.390725

H -2.806168 0.175992 2.500216

H -3.006217 -1.458789 3.074385

C -0.955404 -0.945209 2.835799

H -0.601493 -1.958657 2.623711

H -0.872790 -0.765201 3.918742

C -0.233432 1.401705 2.642142

H -0.021069 1.450578 3.719097

H 0.377093 2.111865 2.090582

H -1.272686 1.680388 2.472385

C 2.929619 1.060559 -0.543856

H 3.944306 1.111532 -0.125780

H 2.426073 2.018321 -0.424750

H 3.020134 0.833147 -1.600367

C 0.665051 0.467792 -3.044678

H 1.705287 0.674114 -2.827599

H 0.099100 1.397024 -2.998292

H 0.595007 0.045889 -4.057125

C -2.870745 0.738625 -0.240313

H -2.506998 1.357509 -1.059799

H -2.775308 1.319277 0.676391

H -3.929180 0.485877 -0.396369

O 0.059664 2.096857 -0.174667

O 0.133856 -3.551316 0.798525

C -0.397174 3.019285 -0.964802

O -1.185945 2.893250 -1.931400

C 0.187026 4.402193 -0.630150

F -0.361027 5.421655 -1.366561

F 0.014391 4.704910 0.718020

F 1.567735 4.400356 -0.869362

P 0.261165 -5.170690 1.070350

S178

C -1.393914 -6.040462 1.061795

H -1.257732 -7.112654 1.228951

H -2.022137 -5.627253 1.854040

H -1.882027 -5.883382 0.097587

C 1.303765 -6.036173 -0.218694

H 1.358587 -7.105602 -0.000948

H 0.855949 -5.892317 -1.204852

H 2.311634 -5.613163 -0.215576

C 1.046825 -5.568527 2.720728

H 1.114269 -6.651609 2.857026

H 2.048509 -5.134518 2.758338

H 0.441645 -5.140511 3.522492

=== 5RC_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.231617

N 2.223560 0.000000 0.235977

N 0.176750 -0.223556 -2.241324

N -2.147062 -0.206705 -0.353514

C 1.298248 -0.708529 2.501982

H 1.526296 -0.673748 3.577994

H 1.165371 -1.751692 2.212252

C 2.452935 -0.076425 1.730721

H 3.373714 -0.643351 1.926712

H 2.623740 0.942690 2.083490

C 2.730169 -1.253807 -0.443241

H 3.816797 -1.309496 -0.270979

H 2.258837 -2.099757 0.060556

C 2.475215 -1.350556 -1.958902

H 2.972469 -2.275983 -2.281981

H 3.004854 -0.550132 -2.487176

C 1.022114 -1.459733 -2.458432

H 0.515351 -2.295417 -1.972867

H 1.045477 -1.657200 -3.542059

C -1.251659 -0.454312 -2.688014

H -1.639212 0.510854 -3.020883

H -1.254836 -1.125058 -3.558600

C -2.152992 -1.043891 -1.609073

H -1.828202 -2.051610 -1.342792

H -3.179838 -1.106024 -1.999277

C -2.791257 -0.991407 0.766062

H -2.422474 -2.016761 0.692061

H -3.874340 -1.005562 0.573359

C -2.524173 -0.456019 2.180177

H -2.703278 0.623199 2.241599

H -3.275349 -0.912677 2.838105

C -1.149173 -0.826921 2.753139

H -0.932510 -1.870823 2.513479

H -1.163632 -0.727413 3.848930

C -0.015883 1.357427 2.862061

H 0.098443 1.259337 3.950702

H 0.780690 1.977147 2.460039

H -0.954421 1.860683 2.640384

C 2.942516 1.219454 -0.262072

H 4.003835 1.166060 0.017479

H 2.489665 2.106494 0.177927

H 2.874453 1.292927 -1.342730

C 0.707866 0.919044 -3.062593

H 1.749271 1.115807 -2.826832

H 0.122777 1.814753 -2.861304

H 0.641641 0.661631 -4.129338

C -2.876436 1.086556 -0.558323

H -2.422748 1.661165 -1.362692

H -2.828977 1.685470 0.351079

H -3.928682 0.881752 -0.797964

O -0.001288 1.937742 0.043527

O 0.011129 -1.644987 0.150569

C -0.326130 3.092139 -0.488925

O -0.800113 3.315789 -1.614270

C -0.105249 4.251289 0.499851

F -0.212615 5.480381 -0.089818

S179

F -1.050162 4.176478 1.526354

F 1.152520 4.165924 1.102383

P -1.084696 -4.970137 -1.240938

C -1.491652 -5.189403 0.613232

H -1.214497 -6.186954 0.970182

H -0.942061 -4.435332 1.185283

H -2.564479 -5.042202 0.770776

C -1.939775 -6.525540 -1.936551

H -1.648321 -7.423928 -1.381893

H -3.024511 -6.400632 -1.873962

H -1.666472 -6.648078 -2.988400

C 0.722220 -5.590103 -1.216363

H 0.800683 -6.570685 -0.734497

H 1.096472 -5.666134 -2.241396

H 1.340539 -4.872610 -0.667329

=== 5TS_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.228887

N 2.237065 0.000000 0.246461

N 0.159221 -0.126207 -2.260163

N -2.181436 -0.106725 -0.370465

C 1.276465 -0.750901 2.493224

H 1.500759 -0.743406 3.570913

H 1.110090 -1.780454 2.177251

C 2.458198 -0.142782 1.739152

H 3.354443 -0.752696 1.919397

H 2.670468 0.854812 2.128794

C 2.733081 -1.221450 -0.493586

H 3.821858 -1.289795 -0.336788

H 2.259873 -2.084488 -0.024003

C 2.468290 -1.244402 -2.012812

H 2.976077 -2.145361 -2.385096

H 2.987475 -0.412875 -2.501341

C 1.015784 -1.344428 -2.520441

H 0.520582 -2.196078 -2.054324

H 1.046960 -1.505103 -3.610417

C -1.271885 -0.348241 -2.705969

H -1.654555 0.620905 -3.032389

H -1.282772 -1.009753 -3.584008

C -2.189744 -0.931677 -1.632249

H -1.867469 -1.936036 -1.357853

H -3.213176 -0.983639 -2.034488

C -2.851870 -0.867956 0.746751

H -2.533084 -1.908423 0.663072

H -3.938266 -0.828832 0.574517

C -2.541216 -0.356581 2.163255

H -2.667425 0.729785 2.228643

H -3.310085 -0.776440 2.825342

C -1.181347 -0.788951 2.734341

H -1.001931 -1.834527 2.475850

H -1.200602 -0.705783 3.831673

C 0.027794 1.351706 2.872820

H 0.137294 1.241122 3.961040

H 0.844169 1.949170 2.477144

H -0.892248 1.889286 2.654959

C 2.962960 1.235155 -0.200067

H 4.026994 1.163537 0.065884

H 2.520282 2.106124 0.279359

H 2.884614 1.358879 -1.275959

C 0.683619 1.051524 -3.033634

H 1.717172 1.256049 -2.769820

H 0.086087 1.933694 -2.807979

H 0.639367 0.835866 -4.110931

C -2.866791 1.209269 -0.575696

H -2.365294 1.793803 -1.344054

H -2.836338 1.785661 0.348852

H -3.915821 1.043825 -0.859189

O 0.013359 2.000466 0.043696

O -0.038069 -1.708741 0.113550

C -0.264099 3.182770 -0.437045

S180

O -0.760745 3.468823 -1.541958

C 0.045559 4.304828 0.568301

F 0.009339 5.553608 0.010173

F -0.880348 4.268835 1.614575

F 1.308360 4.129716 1.146094

P -0.199252 -4.433345 -0.067874

C -1.629193 -4.897670 1.093864

H -1.518060 -5.924755 1.456784

H -1.644434 -4.218080 1.949941

H -2.578047 -4.811558 0.557737

C -0.243934 -5.888849 -1.300220

H -0.225842 -6.847527 -0.770716

H -1.153100 -5.827244 -1.903665

H 0.622093 -5.828315 -1.964320

C 1.303765 -4.907398 0.992015

H 1.200340 -5.924564 1.383828

H 2.211295 -4.849960 0.385060

H 1.395406 -4.211461 1.829724

=== 5P_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.271020

N 2.239698 0.000000 0.288416

N 0.200177 -0.989188 -2.036284

N -2.017896 -0.996871 -0.081855

C 1.399149 -0.418871 2.619798

H 1.606596 -0.201957 3.680633

H 1.449276 -1.502605 2.481009

C 2.434813 0.282581 1.752495

H 3.446358 -0.024499 2.061662

H 2.375102 1.365516 1.885161

C 2.791495 -1.360727 -0.049959

H 3.872697 -1.359078 0.171578

H 2.307431 -2.087179 0.610810

C 2.581706 -1.819192 -1.501264

H 3.156185 -2.749802 -1.610671

H 3.036004 -1.121481 -2.212135

C 1.137704 -2.162188 -1.899000

H 0.723158 -2.833244 -1.139148

H 1.153832 -2.699792 -2.862882

C -1.177181 -1.477959 -2.387633

H -1.721065 -0.635432 -2.820406

H -1.114539 -2.256903 -3.163830

C -1.912822 -2.023072 -1.173348

H -1.383105 -2.881414 -0.750884

H -2.918698 -2.358582 -1.474112

C -2.542969 -1.686093 1.149991

H -1.989109 -2.624475 1.244662

H -3.604565 -1.927851 0.978712

C -2.388369 -0.898197 2.453370

H -2.776794 0.122190 2.360020

H -3.025446 -1.384775 3.204827

C -0.955792 -0.912523 2.992239

H -0.559022 -1.927096 2.894078

H -0.950098 -0.642547 4.061140

C -0.250501 1.420423 2.686900

H -0.021778 1.548761 3.755332

H 0.342815 2.111204 2.090840

H -1.297655 1.670481 2.516097

C 2.939610 1.082363 -0.477696

H 3.994243 1.147456 -0.170965

H 2.440627 2.034346 -0.294501

H 2.905254 0.881216 -1.545601

C 0.641869 -0.062361 -3.129129

H 1.631810 0.336200 -2.921946

H -0.060973 0.769419 -3.195384

H 0.673991 -0.595043 -4.091576

C -2.950928 0.110888 -0.482494

H -2.554911 0.673083 -1.329055

H -3.068255 0.806407 0.349330

H -3.937653 -0.300744 -0.742230

S181

O -0.125064 1.920843 -0.337526

O 0.412659 -3.572961 1.179643

C -0.605341 2.764717 -1.217880

O -1.306441 2.497805 -2.210361

C -0.186645 4.209634 -0.904147

F -0.691848 5.114823 -1.802357

F -0.606831 4.577121 0.370637

F 1.205997 4.318990 -0.918917

P 0.660096 -5.140423 1.620587

C -0.684172 -6.284066 1.006149

H -0.458939 -7.315840 1.288255

H -1.640761 -5.989210 1.444248

H -0.751602 -6.211643 -0.081722

C 2.266626 -5.831888 0.960316

H 2.392301 -6.868847 1.283410

H 2.258464 -5.791030 -0.131099

H 3.099541 -5.232784 1.335304

C 0.725298 -5.367325 3.474361

H 0.883593 -6.420902 3.720830

H 1.544187 -4.771479 3.883744

H -0.216951 -5.030141 3.912306

=== 1RC_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.118630

N 2.125567 0.000000 0.164376

N 0.090177 -0.141162 -2.139781

N -2.094838 -0.119775 -0.231140

C 1.302392 -0.699178 2.429579

H 1.505852 -0.631277 3.507831

H 1.193821 -1.752504 2.167913

C 2.431327 -0.068180 1.650994

H 3.357110 -0.637416 1.802434

H 2.615387 0.952546 1.991241

C 2.637603 -1.257687 -0.513207

H 3.727658 -1.285506 -0.366035

H 2.201627 -2.105284 0.017031

C 2.348747 -1.356974 -2.017884

H 2.795546 -2.304324 -2.350094

H 2.893356 -0.581175 -2.567414

C 0.878602 -1.397572 -2.460527

H 0.369572 -2.235426 -1.983545

H 0.843939 -1.535553 -3.551426

C -1.349350 -0.292501 -2.593808

H -1.706717 0.702855 -2.863756

H -1.380277 -0.908021 -3.502525

C -2.224010 -0.897705 -1.519954

H -1.924979 -1.923951 -1.303744

H -3.274029 -0.899406 -1.844724

C -2.786959 -0.929518 0.842225

H -2.450092 -1.962482 0.729423

H -3.864917 -0.894431 0.630215

C -2.510116 -0.469904 2.270139

H -2.723552 0.595380 2.407463

H -3.215040 -0.998369 2.925070

C -1.101838 -0.834093 2.729215

H -0.896357 -1.873769 2.465456

H -1.018577 -0.735012 3.820738

C -0.018995 1.366588 2.743543

H 0.072765 1.261746 3.832359

H 0.792643 1.975254 2.360288

H -0.948183 1.877198 2.504709

C 2.876883 1.202587 -0.343184

H 3.927259 1.120447 -0.034924

H 2.438489 2.103887 0.077224

H 2.845453 1.260199 -1.424523

C 0.639045 1.005937 -2.953697

H 1.696080 1.151679 -2.768765

H 0.096947 1.917521 -2.711311

H 0.508891 0.771181 -4.018828

C -2.777678 1.214566 -0.351794

S182

H -2.349641 1.798649 -1.162093

H -2.650391 1.777044 0.571767

H -3.848849 1.058402 -0.533329

O 0.051429 1.967277 0.015438

O -0.034379 -1.647503 0.106630

C -0.263718 3.141007 -0.462722

O -0.823825 3.411510 -1.542548

C 0.080694 4.282321 0.513251

F 0.043422 5.517398 -0.072130

F -0.824915 4.277658 1.577910

F 1.353325 4.109088 1.068730

P 1.989421 -4.598090 1.882205

C 0.144489 -5.090735 1.827166

H 0.018348 -6.162266 1.639262

H -0.324326 -4.841844 2.784592

H -0.347287 -4.520111 1.033578

C 2.583426 -5.485871 0.298383

H 2.286785 -6.540151 0.297593

H 2.149475 -4.994694 -0.578527

H 3.673400 -5.421725 0.232745

C 2.614007 -5.834803 3.190268

H 2.298630 -6.857180 2.956461

H 3.706206 -5.795812 3.231257

H 2.221579 -5.552954 4.171484

=== 1TS_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.123122

N 2.151474 0.000000 0.205740

N 0.101163 -0.037804 -2.163071

N -2.092055 -0.021283 -0.279987

C 1.253312 -0.780693 2.427446

H 1.448182 -0.767127 3.510311

H 1.074832 -1.807249 2.115807

C 2.437198 -0.195197 1.684139

H 3.318251 -0.838232 1.808686

H 2.696181 0.779956 2.099799

C 2.689226 -1.177176 -0.580392

H 3.779334 -1.208840 -0.427015

H 2.241573 -2.065693 -0.144006

C 2.414126 -1.152190 -2.091738

H 2.913128 -2.040889 -2.503953

H 2.924649 -0.304840 -2.561324

C 0.951950 -1.226659 -2.559124

H 0.472917 -2.109957 -2.141520

H 0.940919 -1.291487 -3.658086

C -1.329199 -0.226591 -2.639119

H -1.695607 0.751293 -2.955708

H -1.340266 -0.874616 -3.525372

C -2.229003 -0.802037 -1.563451

H -1.941072 -1.824624 -1.335022

H -3.275836 -0.781646 -1.900963

C -2.836743 -0.763830 0.802476

H -2.570368 -1.818144 0.713279

H -3.912131 -0.668088 0.592333

C -2.541099 -0.285761 2.224460

H -2.676320 0.796398 2.320434

H -3.296476 -0.733758 2.883769

C -1.172233 -0.725570 2.741059

H -1.039465 -1.788457 2.539670

H -1.119109 -0.579979 3.829796

C 0.085590 1.359998 2.763344

H 0.215247 1.236672 3.847269

H 0.908514 1.933131 2.353348

H -0.824020 1.921446 2.569523

C 2.892785 1.249464 -0.197399

H 3.953208 1.140785 0.067645

H 2.467005 2.107216 0.314986

H 2.823424 1.414844 -1.266515

C 0.616628 1.177703 -2.898047

H 1.652565 1.375331 -2.647927

S183

H 0.020275 2.049527 -2.639765

H 0.554160 0.990685 -3.978999

C -2.718979 1.337982 -0.432811

H -2.236807 1.906442 -1.222495

H -2.610621 1.900536 0.493076

H -3.787659 1.222615 -0.658808

O 0.107955 2.011753 0.062413

O -0.008631 -1.837435 -0.090098

C -0.197993 3.200170 -0.372988

O -0.746029 3.533265 -1.443946

C 0.133207 4.303053 0.649944

F 0.126988 5.560188 0.108435

F -0.804282 4.275053 1.688989

F 1.386735 4.100873 1.239925

P -0.355276 -3.734524 0.763271

C -1.412868 -4.476103 -0.610223

H -1.357834 -5.568288 -0.576012

H -2.455548 -4.172202 -0.489428

H -1.047389 -4.126290 -1.577270

C 1.312242 -4.568234 0.467758

H 1.192376 -5.655590 0.488684

H 1.699311 -4.268446 -0.507399

H 2.025011 -4.276103 1.243004

C -0.991559 -4.724646 2.291594

H -0.946368 -5.799794 2.085845

H -0.367959 -4.495448 3.159087

H -2.024463 -4.440140 2.507059

=== 1P_O (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.157945

N 2.139655 0.000000 0.178098

N 0.069785 -0.481741 -2.072691

N -2.081298 -0.490626 -0.127620

C 1.383950 -0.478739 2.509022

H 1.591678 -0.289424 3.573338

H 1.399451 -1.560405 2.351231

C 2.416963 0.208818 1.646539

H 3.427573 -0.152524 1.890394

H 2.405631 1.286785 1.821685

C 2.584183 -1.380633 -0.247954

H 3.667309 -1.469370 -0.066061

H 2.065498 -2.104549 0.388489

C 2.289217 -1.730814 -1.715548

H 2.703440 -2.735247 -1.880488

H 2.843218 -1.079793 -2.399370

C 0.803845 -1.805715 -2.105581

H 0.298317 -2.489527 -1.414143

H 0.721567 -2.217830 -3.124455

C -1.368165 -0.663634 -2.498162

H -1.747532 0.329729 -2.744801

H -1.412177 -1.276281 -3.411150

C -2.192337 -1.294030 -1.397775

H -1.840377 -2.304116 -1.171473

H -3.245533 -1.367690 -1.707139

C -2.636241 -1.354016 0.982409

H -2.138897 -2.326062 0.903456

H -3.711660 -1.494579 0.789464

C -2.420918 -0.810053 2.392176

H -2.799536 0.211941 2.502181

H -3.029202 -1.420260 3.074288

C -0.968020 -0.939310 2.841620

H -0.626875 -1.955169 2.621172

H -0.888189 -0.772024 3.927164

C -0.214681 1.394603 2.680652

H -0.030035 1.417794 3.763946

H 0.426968 2.101071 2.163824

H -1.240566 1.703170 2.487275

C 2.925256 1.066329 -0.533467

H 3.952242 1.089995 -0.143802

H 2.443728 2.029196 -0.372655

S184

H 2.979280 0.870808 -1.598980

C 0.661791 0.478870 -3.067165

H 1.706164 0.674538 -2.856896

H 0.106233 1.414491 -3.021498

H 0.583138 0.054577 -4.078500

C -2.899764 0.767173 -0.237979

H -2.551745 1.379598 -1.068239

H -2.792926 1.354988 0.673328

H -3.959914 0.509953 -0.376854

O 0.031875 2.016638 -0.115168

O 0.088066 -3.450525 0.761268

C -0.408358 2.953825 -0.902398

O -1.156089 2.848057 -1.901778

C 0.141419 4.333491 -0.500468

F -0.394352 5.363008 -1.230927

F -0.093857 4.592825 0.846785

F 1.529153 4.363125 -0.680071

P 0.227897 -5.074464 1.001007

C -1.084832 -5.755121 2.146747

H -0.950333 -6.832272 2.274930

H -1.010165 -5.263049 3.118620

H -2.071957 -5.561579 1.721629

C 0.083648 -6.053066 -0.584957

H 0.192053 -7.121701 -0.380226

H -0.894360 -5.867973 -1.034543

H 0.863960 -5.737314 -1.280950

C 1.870886 -5.545618 1.758732

H 1.925971 -6.627920 1.899965

H 2.680960 -5.224884 1.100438

H 1.976420 -5.049556 2.725604

KTMC(SR) + PMe3

=== 3RC_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.153108

N 2.113042 0.000000 0.177071

N 0.125664 -0.194812 -2.164932

N -2.091560 -0.061810 -0.265890

C 1.290044 -0.736469 2.424134

H 1.502720 -0.721684 3.502869

H 1.165001 -1.772502 2.109403

C 2.415594 -0.074611 1.663149

H 3.351524 -0.627403 1.812858

H 2.578332 0.945556 2.015834

C 2.636430 -1.266680 -0.480343

H 3.724010 -1.289865 -0.312189

H 2.188974 -2.106526 0.052455

C 2.378287 -1.396198 -1.985454

H 2.835965 -2.348262 -2.288935

H 2.929621 -0.628826 -2.540796

C 0.915843 -1.456643 -2.442832

H 0.404929 -2.275467 -1.936885

H 0.890021 -1.632324 -3.528978

C -1.310199 -0.361820 -2.616462

H -1.653144 0.618222 -2.952946

H -1.342048 -1.028947 -3.488606

C -2.211549 -0.895931 -1.525351

H -1.927043 -1.913109 -1.257124

H -3.256193 -0.898950 -1.869220

C -2.812096 -0.830657 0.821601

H -2.512760 -1.875200 0.713107

H -3.889170 -0.761438 0.614546

C -2.520091 -0.394636 2.254473

H -2.694026 0.675975 2.400376

H -3.250468 -0.903381 2.898126

C -1.130273 -0.821444 2.722656

H -0.952858 -1.855317 2.419980

H -1.064221 -0.765081 3.818919

C 0.032377 1.323303 2.869212

H 0.240154 1.146169 3.933101

S185

H 0.783847 1.978723 2.441563

H -0.926993 1.825006 2.776508

C 2.859589 1.199041 -0.343566

H 3.923037 1.101964 -0.087898

H 2.454406 2.104077 0.107867

H 2.767212 1.279413 -1.420079

C 0.675254 0.926972 -3.010551

H 1.750235 1.013461 -2.900331

H 0.213971 1.862598 -2.701109

H 0.459040 0.716406 -4.066228

C -2.743950 1.302210 -0.480317

H -3.792956 1.233188 -0.159446

H -2.744501 1.504248 -1.552371

S -0.177957 2.360343 -0.161536

C -2.026517 2.446241 0.218510

O -0.060777 -1.672483 0.124284

H -2.398406 3.400685 -0.164418

H -2.185591 2.438980 1.298349

P 1.767443 -4.675449 1.694303

C 0.068935 -5.066207 2.474991

H -0.216366 -6.110377 2.308374

H 0.109749 -4.874628 3.551835

H -0.685345 -4.413093 2.025479

C 1.427323 -5.330836 -0.066633

H 1.007962 -6.342922 -0.044791

H 0.718690 -4.657802 -0.558543

H 2.360948 -5.345291 -0.638147

C 2.776866 -6.135604 2.388065

H 2.271749 -7.091230 2.211975

H 3.760336 -6.155345 1.909673

H 2.919498 -5.997244 3.463690

=== 3TS_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.196717

N 2.123298 0.000000 0.208967

N 0.114292 -0.138933 -2.197770

N -2.089666 -0.002641 -0.293223

C 1.267363 -0.767742 2.452988

H 1.495269 -0.775278 3.530275

H 1.098262 -1.789117 2.118879

C 2.418675 -0.138263 1.692659

H 3.335040 -0.727404 1.831400

H 2.622159 0.861886 2.078978

C 2.669575 -1.209740 -0.518523

H 3.758157 -1.234905 -0.351266

H 2.224939 -2.081738 -0.042055

C 2.414356 -1.257817 -2.031675

H 2.917675 -2.165310 -2.394832

H 2.932421 -0.434129 -2.534005

C 0.956432 -1.354176 -2.504131

H 0.466129 -2.193021 -2.018228

H 0.951164 -1.508511 -3.594894

C -1.316626 -0.355309 -2.651427

H -1.673033 0.596986 -3.048345

H -1.334156 -1.069193 -3.486588

C -2.229985 -0.845750 -1.542932

H -1.954989 -1.857461 -1.253567

H -3.274059 -0.832473 -1.890511

C -2.842488 -0.721588 0.805237

H -2.590817 -1.776826 0.705790

H -3.917331 -0.602199 0.605616

C -2.533493 -0.288953 2.239931

H -2.656140 0.789590 2.372957

H -3.297806 -0.751933 2.879328

C -1.171740 -0.770683 2.746271

H -1.033383 -1.810167 2.452035

H -1.137571 -0.709269 3.844885

C 0.070663 1.318850 2.916855

H 0.249777 1.136041 3.986481

H 0.851883 1.948828 2.504399

S186

H -0.865541 1.857748 2.800795

C 2.847976 1.236843 -0.252955

H 3.918357 1.146020 -0.022205

H 2.432240 2.107372 0.251575

H 2.730360 1.377410 -1.321203

C 0.626335 1.029804 -3.003049

H 1.685096 1.191888 -2.829512

H 0.094885 1.930796 -2.705167

H 0.480910 0.823037 -4.072549

C -2.698965 1.376554 -0.539183

H -3.768471 1.327038 -0.287384

H -2.626819 1.581828 -1.607816

S -0.145131 2.402990 -0.087723

C -2.006064 2.508526 0.199893

O -0.211164 -1.896172 0.106467

H -2.355395 3.466946 -0.194866

H -2.216332 2.499264 1.271768

P 0.228949 -3.878251 0.501736

C -1.412675 -4.480663 1.212517

H -1.458463 -5.573559 1.179793

H -1.516724 -4.153864 2.250032

H -2.235128 -4.068015 0.625328

C 0.248709 -4.749182 -1.177786

H 0.076753 -5.821586 -1.044045

H -0.537939 -4.337411 -1.813492

H 1.216034 -4.602767 -1.664213

C 1.466633 -4.980331 1.489070

H 1.176708 -6.035015 1.422467

H 2.471588 -4.854083 1.078570

H 1.467441 -4.671892 2.537612

=== 3P_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.226824

N 2.110573 0.000000 0.213382

N 0.153525 -0.732662 -2.102901

N -2.053393 -0.487860 -0.164722

C 1.358921 -0.557588 2.530330

H 1.594641 -0.435668 3.600009

H 1.328214 -1.627765 2.308063

C 2.401405 0.154738 1.689631

H 3.407008 -0.231531 1.910414

H 2.410632 1.222665 1.913140

C 2.628848 -1.364240 -0.206844

H 3.704495 -1.395728 0.030185

H 2.117306 -2.105307 0.415227

C 2.438703 -1.759642 -1.674695

H 2.960358 -2.718589 -1.800659

H 2.956771 -1.065456 -2.344196

C 0.987494 -1.984678 -2.114834

H 0.520018 -2.703300 -1.433458

H 0.977506 -2.409982 -3.132670

C -1.269782 -1.036051 -2.481779

H -1.692320 -0.119611 -2.897437

H -1.295860 -1.794287 -3.279750

C -2.073097 -1.504888 -1.290619

H -1.646182 -2.427325 -0.887344

H -3.111997 -1.712175 -1.590163

C -2.672025 -1.209405 1.017357

H -2.235873 -2.212090 1.029358

H -3.748276 -1.311089 0.814413

C -2.456020 -0.591661 2.395770

H -2.724777 0.468607 2.413682

H -3.153199 -1.086190 3.086064

C -1.039699 -0.835779 2.916263

H -0.774310 -1.883291 2.744727

H -0.987576 -0.638351 3.999053

C -0.093326 1.409181 2.745324

H 0.213912 1.433274 3.801724

H 0.514389 2.085774 2.150796

H -1.118562 1.762874 2.668154

S187

C 2.832449 1.107794 -0.494969

H 3.901357 1.093258 -0.237409

H 2.390991 2.059582 -0.197266

H 2.729647 1.009713 -1.570092

C 0.652825 0.256668 -3.119175

H 1.723177 0.412624 -3.026696

H 0.146392 1.207686 -2.951219

H 0.450839 -0.117394 -4.133649

C -2.890021 0.735362 -0.546400

H -3.919836 0.564054 -0.197699

H -2.921613 0.784795 -1.636231

S -0.525111 2.288882 -0.496741

C -2.353013 2.068063 -0.035717

O 0.106475 -3.500529 0.871194

H -2.920588 2.877878 -0.503637

H -2.470634 2.169933 1.046582

P 0.162134 -5.102904 1.248458

C -1.300897 -5.659255 2.272374

H -1.221821 -6.727067 2.492955

H -1.324049 -5.096966 3.208360

H -2.222872 -5.470460 1.717941

C 0.176529 -6.204172 -0.263161

H 0.220677 -7.254916 0.036717

H -0.730789 -6.030755 -0.845875

H 1.047410 -5.965985 -0.877573

C 1.683059 -5.563403 2.234256

H 1.672106 -6.631805 2.466201

H 2.576989 -5.327776 1.652706

H 1.698834 -4.990493 3.164019

=== 5RC_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.253505

N 2.211168 0.000000 0.234715

N 0.207509 -0.229882 -2.276939

N -2.129363 -0.073248 -0.373370

C 1.288494 -0.739629 2.488104

H 1.525955 -0.750383 3.562695

H 1.138296 -1.766685 2.155308

C 2.441120 -0.088060 1.730088

H 3.367850 -0.646726 1.921166

H 2.600894 0.929449 2.092429

C 2.709318 -1.266924 -0.435516

H 3.792107 -1.335193 -0.244275

H 2.214540 -2.100459 0.065097

C 2.482575 -1.374703 -1.953742

H 2.978979 -2.306641 -2.258718

H 3.028659 -0.584232 -2.480088

C 1.036412 -1.476747 -2.471862

H 0.520003 -2.288770 -1.957978

H 1.066943 -1.703600 -3.549917

C -1.225897 -0.440287 -2.709773

H -1.577768 0.517507 -3.099315

H -1.254732 -1.150534 -3.549050

C -2.168478 -0.938885 -1.616737

H -1.909839 -1.950332 -1.305012

H -3.193151 -0.959224 -2.016348

C -2.839969 -0.823129 0.740204

H -2.578212 -1.877924 0.628791

H -3.919785 -0.733345 0.553249

C -2.533817 -0.381975 2.178467

H -2.686448 0.693243 2.315388

H -3.294624 -0.863249 2.808165

C -1.169039 -0.832445 2.720896

H -0.979999 -1.858684 2.399289

H -1.181623 -0.812908 3.821486

C 0.014680 1.311372 2.974518

H 0.190843 1.144179 4.046994

H 0.781176 1.966485 2.567799

H -0.940629 1.817255 2.850076

C 2.955958 1.200297 -0.270449

S188

H 4.025984 1.107457 -0.037595

H 2.556805 2.098941 0.200025

H 2.839557 1.299374 -1.344953

C 0.750728 0.895772 -3.108207

H 1.816382 1.023777 -2.941032

H 0.247152 1.820457 -2.829362

H 0.596255 0.682900 -4.175669

C -2.758129 1.285077 -0.633778

H -3.826009 1.231069 -0.377681

H -2.688969 1.483606 -1.704593

S -0.199032 2.343635 -0.172214

C -2.073604 2.422737 0.110186

O -0.029407 -1.680914 0.133253

H -2.413828 3.385645 -0.281094

H -2.278260 2.406886 1.181811

P -2.508709 -4.861678 -0.214428

C -3.645323 -6.334221 0.204876

H -3.102056 -7.284207 0.161395

H -4.055674 -6.200656 1.209714

H -4.475611 -6.362289 -0.506310

C -1.767510 -5.507499 -1.853041

H -1.393926 -6.531223 -1.744708

H -2.535739 -5.488319 -2.631306

H -0.941869 -4.858142 -2.160354

C -1.042220 -5.246758 0.948327

H -0.650407 -6.256076 0.783395

H -0.254189 -4.509486 0.769535

H -1.375127 -5.160809 1.987404

=== 5TS_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.272593

N 2.229491 0.000000 0.264876

N 0.190042 -0.118818 -2.289253

N -2.186779 0.038875 -0.402495

C 1.256055 -0.792721 2.497450

H 1.495160 -0.834315 3.572372

H 1.061764 -1.800598 2.137192

C 2.446631 -0.180770 1.755596

H 3.336306 -0.804577 1.921727

H 2.671068 0.804850 2.168334

C 2.743453 -1.201712 -0.496126

H 3.829500 -1.272590 -0.320062

H 2.255665 -2.071506 -0.056305

C 2.508721 -1.199429 -2.020131

H 3.040691 -2.083886 -2.399341

H 3.021791 -0.349904 -2.483253

C 1.065506 -1.317034 -2.551922

H 0.576576 -2.168209 -2.083441

H 1.112878 -1.482515 -3.641234

C -1.241196 -0.349055 -2.732578

H -1.591870 0.594888 -3.154915

H -1.258808 -1.081993 -3.552565

C -2.216896 -0.818183 -1.645610

H -1.963235 -1.828050 -1.330412

H -3.231007 -0.825502 -2.076206

C -2.910225 -0.665400 0.721279

H -2.698848 -1.730927 0.614497

H -3.991255 -0.520678 0.571395

C -2.553601 -0.241240 2.160158

H -2.633811 0.842270 2.282649

H -3.342644 -0.662519 2.798867

C -1.216885 -0.763640 2.721439

H -1.078330 -1.799981 2.409860

H -1.256312 -0.737498 3.822218

C 0.071639 1.307567 2.994623

H 0.221412 1.131930 4.070804

H 0.876295 1.922780 2.600172

H -0.849850 1.866794 2.847941

C 2.944377 1.248837 -0.158464

H 4.017791 1.169977 0.066072

S189

H 2.518932 2.103433 0.367362

H 2.819440 1.418087 -1.223827

C 0.701458 1.068332 -3.053730

H 1.750182 1.247515 -2.832570

H 0.143881 1.953815 -2.753185

H 0.601354 0.891656 -4.134748

C -2.756181 1.413873 -0.667547

H -3.836826 1.394781 -0.455924

H -2.639572 1.621992 -1.732763

S -0.191222 2.456556 -0.100799

C -2.071698 2.538066 0.107227

O -0.045782 -1.824792 0.092019

H -2.406291 3.501141 -0.287929

H -2.319127 2.519035 1.171180

P -0.678074 -3.935334 0.362776

C -0.244694 -4.744332 -1.290210

H -0.152950 -5.827783 -1.166052

H -1.026325 -4.535796 -2.025062

H 0.702915 -4.343981 -1.654020

C 0.732497 -4.536016 1.467264

H 0.806241 -5.627236 1.429142

H 1.672632 -4.098925 1.125089

H 0.552706 -4.230125 2.500978

C -2.117151 -5.064306 0.958866

H -1.810545 -6.116047 0.938190

H -2.397057 -4.788339 1.978542

H -2.980245 -4.925446 0.303102

=== 5P_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.300462

N 2.242173 0.000000 0.367890

N 0.325674 -1.053716 -2.010578

N -2.050883 -0.983672 -0.127697

C 1.384793 -0.432036 2.679452

H 1.572063 -0.224514 3.746198

H 1.433423 -1.514476 2.532204

C 2.432771 0.274909 1.834339

H 3.441358 -0.036661 2.148049

H 2.375218 1.356250 1.978804

C 2.847985 -1.343186 0.040200

H 3.923012 -1.298746 0.285900

H 2.377271 -2.079963 0.698647

C 2.694139 -1.827072 -1.407699

H 3.298797 -2.741500 -1.485685

H 3.152336 -1.126207 -2.113169

C 1.272476 -2.210492 -1.842076

H 0.848509 -2.880818 -1.087025

H 1.326620 -2.759346 -2.798507

C -1.047078 -1.550871 -2.368092

H -1.568789 -0.719618 -2.847348

H -0.970513 -2.356053 -3.117150

C -1.837510 -2.053041 -1.168212

H -1.301194 -2.868753 -0.675514

H -2.805565 -2.449370 -1.516538

C -2.567637 -1.652316 1.119633

H -2.013332 -2.589425 1.227325

H -3.628792 -1.904809 0.962435

C -2.410753 -0.860407 2.421693

H -2.778024 0.164986 2.317987

H -3.067197 -1.332584 3.165880

C -0.987052 -0.904606 2.986856

H -0.604082 -1.924432 2.885045

H -1.001142 -0.649631 4.059806

C -0.242282 1.417708 2.722491

H -0.054940 1.530415 3.801707

H 0.390647 2.104000 2.162721

H -1.273153 1.695555 2.510392

C 2.891667 1.106636 -0.403600

H 3.957342 1.193417 -0.143097

H 2.386467 2.047555 -0.173998

S190

H 2.808036 0.931360 -1.472668

C 0.765249 -0.141941 -3.116334

H 1.788431 0.191905 -2.962622

H 0.116167 0.735100 -3.124042

H 0.714000 -0.659007 -4.086835

C -3.020624 0.074848 -0.625912

H -4.032761 -0.193471 -0.283965

H -3.031020 0.033403 -1.717022

S -0.941307 2.051386 -0.736132

C -2.698030 1.513846 -0.219162

O 0.458611 -3.602156 1.250266

H -3.391971 2.185760 -0.731741

H -2.814578 1.677053 0.854293

P 0.628270 -5.166950 1.733550

C 0.172387 -6.391034 0.395090

H 0.295810 -7.414185 0.760220

H -0.867904 -6.234104 0.101293

H 0.816555 -6.235518 -0.473224

C 2.378864 -5.585190 2.240478

H 2.441786 -6.631110 2.552790

H 3.050429 -5.418072 1.395466

H 2.679348 -4.940348 3.069310

C -0.446171 -5.591025 3.204341

H -0.296455 -6.634717 3.493627

H -0.184842 -4.941346 4.042561

H -1.495281 -5.434301 2.943767

=== 1RC_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.158004

N 2.115911 0.000000 0.178564

N 0.131881 -0.215510 -2.163052

N -2.089829 -0.103677 -0.261808

C 1.295809 -0.722490 2.432963

H 1.509313 -0.700367 3.510921

H 1.176475 -1.759854 2.124447

C 2.417295 -0.061929 1.667024

H 3.354090 -0.609583 1.824836

H 2.573232 0.961633 2.012298

C 2.641002 -1.271213 -0.468571

H 3.727036 -1.298336 -0.293558

H 2.191109 -2.105887 0.070796

C 2.387183 -1.411423 -1.973769

H 2.848943 -2.362679 -2.271775

H 2.937481 -0.646105 -2.531975

C 0.926527 -1.478005 -2.435274

H 0.415508 -2.294806 -1.926326

H 0.902954 -1.658811 -3.520725

C -1.305034 -0.389773 -2.613050

H -1.656554 0.592032 -2.941223

H -1.337832 -1.050797 -3.490934

C -2.199997 -0.937726 -1.523268

H -1.904296 -1.951549 -1.256398

H -3.244324 -0.953210 -1.867700

C -2.796996 -0.882672 0.827904

H -2.475410 -1.920979 0.726693

H -3.874939 -0.839917 0.619495

C -2.515312 -0.430070 2.257395

H -2.706101 0.639134 2.390834

H -3.239956 -0.941295 2.904876

C -1.120453 -0.829982 2.734626

H -0.926540 -1.864738 2.445781

H -1.057024 -0.761428 3.830307

C 0.022939 1.326861 2.867390

H 0.236295 1.161580 3.931821

H 0.767661 1.985784 2.431814

H -0.942388 1.818008 2.775095

C 2.864145 1.193099 -0.350066

H 3.927042 1.103809 -0.088451

H 2.453716 2.102377 0.087982

H 2.778504 1.261087 -1.427965

S191

C 0.681226 0.902517 -3.015131

H 1.759386 0.982307 -2.911921

H 0.226165 1.843097 -2.705538

H 0.456444 0.691991 -4.070059

C -2.762503 1.250912 -0.476304

H -3.806166 1.171676 -0.141312

H -2.781103 1.443851 -1.550000

S -0.200557 2.327389 -0.166711

C -2.052132 2.410596 0.204044

O -0.043746 -1.700052 0.138265

H -2.428424 3.356969 -0.193747

H -2.209389 2.421193 1.284490

P 2.643481 -4.474918 2.174731

C 1.553311 -5.044911 3.640983

H 1.501415 -6.137807 3.702285

H 1.968806 -4.654072 4.575304

H 0.539400 -4.648614 3.515009

C 1.825506 -5.498193 0.782686

H 1.686307 -6.543466 1.079643

H 0.854372 -5.058909 0.540873

H 2.457316 -5.464034 -0.109794

C 4.183745 -5.553945 2.497229

H 3.911480 -6.605087 2.635746

H 4.869612 -5.467213 1.648623

H 4.694359 -5.195792 3.394390

=== 1TS_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.164380

N 2.123376 0.000000 0.168788

N 0.106860 -0.112949 -2.200444

N -2.107183 0.001608 -0.265273

C 1.281994 -0.750176 2.422684

H 1.511034 -0.740920 3.499166

H 1.124262 -1.779586 2.108433

C 2.426127 -0.121282 1.651600

H 3.345900 -0.704518 1.794290

H 2.625654 0.884313 2.025866

C 2.645881 -1.224440 -0.552406

H 3.735364 -1.263840 -0.393015

H 2.191007 -2.084225 -0.066533

C 2.378322 -1.282235 -2.064256

H 2.855754 -2.205936 -2.420620

H 2.915355 -0.476885 -2.576891

C 0.915925 -1.345042 -2.528762

H 0.410965 -2.175941 -2.043962

H 0.899338 -1.484707 -3.621314

C -1.336546 -0.284598 -2.634491

H -1.679888 0.692478 -2.980224

H -1.380893 -0.959344 -3.500896

C -2.245958 -0.806888 -1.537426

H -1.967025 -1.825235 -1.276528

H -3.290249 -0.786979 -1.884436

C -2.845774 -0.749386 0.817528

H -2.577504 -1.798249 0.699851

H -3.923646 -0.644748 0.625686

C -2.530912 -0.329366 2.254003

H -2.674044 0.744924 2.403888

H -3.275282 -0.816213 2.899049

C -1.152534 -0.791497 2.730276

H -1.004806 -1.828398 2.428930

H -1.095447 -0.736973 3.827984

C 0.061409 1.318456 2.889063

H 0.254440 1.133016 3.955126

H 0.832592 1.957088 2.470603

H -0.883673 1.844215 2.789160

C 2.865542 1.219326 -0.310044

H 3.935482 1.111716 -0.084138

H 2.469953 2.102244 0.188861

H 2.746065 1.351111 -1.378846

C 0.634672 1.038993 -3.019975

S192

H 1.702440 1.166764 -2.876205

H 0.136183 1.955872 -2.715419

H 0.455582 0.834339 -4.084577

C -2.720264 1.384582 -0.464174

H -3.771451 1.346838 -0.144949

H -2.715915 1.598720 -1.533978

S -0.127947 2.349509 -0.135638

C -1.969604 2.501155 0.242899

O -0.213049 -1.885562 -0.008635

H -2.307397 3.470146 -0.135287

H -2.132330 2.494665 1.322466

P 0.222431 -3.811529 0.699198

C -1.546627 -4.457123 0.595570

H -1.547765 -5.550834 0.567354

H -2.117567 -4.126892 1.467184

H -2.018672 -4.068989 -0.308070

C 1.035701 -4.699497 -0.762047

H 0.861200 -5.776919 -0.684226

H 0.610970 -4.334728 -1.698715

H 2.112997 -4.515191 -0.760669

C 0.882280 -4.899074 2.160771

H 0.665645 -5.957203 1.975935

H 1.962096 -4.760414 2.257353

H 0.397508 -4.586967 3.089454

=== 1P_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.197713

N 2.118573 0.000000 0.199733

N 0.125490 -0.559186 -2.115848

N -2.071043 -0.397145 -0.181285

C 1.339993 -0.613523 2.485782

H 1.570472 -0.543519 3.561216

H 1.275673 -1.672031 2.218138

C 2.410180 0.094236 1.678518

H 3.402271 -0.331142 1.890934

H 2.449539 1.153011 1.940377

C 2.625096 -1.343328 -0.283850

H 3.705795 -1.392266 -0.072299

H 2.122053 -2.108365 0.315635

C 2.395105 -1.666409 -1.764317

H 2.886796 -2.632366 -1.946958

H 2.916400 -0.954012 -2.411907

C 0.928694 -1.832013 -2.181780

H 0.452808 -2.559217 -1.515207

H 0.886708 -2.222446 -3.212620

C -1.300059 -0.827261 -2.516698

H -1.709388 0.114617 -2.886135

H -1.328804 -1.542876 -3.353246

C -2.119928 -1.347684 -1.356474

H -1.719725 -2.302537 -1.004727

H -3.162515 -1.509196 -1.672751

C -2.709484 -1.143560 0.968786

H -2.294547 -2.155461 0.950263

H -3.789036 -1.214323 0.765482

C -2.473809 -0.564208 2.361544

H -2.727366 0.499160 2.408117

H -3.170568 -1.067278 3.046515

C -1.056140 -0.840102 2.862695

H -0.808715 -1.885495 2.656462

H -0.994865 -0.678507 3.950951

C -0.052733 1.382698 2.784203

H 0.256263 1.346842 3.839990

H 0.573417 2.068055 2.220047

H -1.068927 1.766209 2.727641

C 2.850251 1.130229 -0.460657

H 3.917779 1.097439 -0.197630

H 2.412943 2.072185 -0.127647

H 2.754303 1.075260 -1.539521

C 0.644021 0.449684 -3.101276

H 1.714477 0.593007 -2.993817

S193

H 0.145991 1.400412 -2.911159

H 0.447266 0.102817 -4.126535

C -2.860627 0.872529 -0.497241

H -3.889790 0.732260 -0.133414

H -2.912908 0.969629 -1.583156

S -0.423635 2.295538 -0.401706

C -2.256494 2.158370 0.058977

O 0.006991 -3.355082 0.708913

H -2.779696 3.013686 -0.379307

H -2.369242 2.225636 1.144133

P 0.016903 -4.971644 1.021849

C -1.702727 -5.679588 1.213678

H -1.647713 -6.752199 1.417865

H -2.210730 -5.178709 2.040851

H -2.267575 -5.513692 0.293582

C 0.834943 -5.967428 -0.332381

H 0.818943 -7.030914 -0.078982

H 0.299648 -5.810362 -1.271509

H 1.869936 -5.638299 -0.450131

C 0.928927 -5.394273 2.598040

H 0.904599 -6.473785 2.769780

H 1.966727 -5.062836 2.516587

H 0.454529 -4.882440 3.438289

KTMC(N3) + PMe3

=== 3RC_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.131110

N 2.151412 0.000000 0.177232

N 0.098407 -0.146647 -2.135263

N -2.097307 -0.152932 -0.251887

C 1.295080 -0.719668 2.429526

H 1.497568 -0.683856 3.510897

H 1.154288 -1.759344 2.131420

C 2.436326 -0.088400 1.664812

H 3.360061 -0.658351 1.822318

H 2.623411 0.925873 2.022173

C 2.666056 -1.245364 -0.516636

H 3.752438 -1.291018 -0.348905

H 2.197605 -2.097968 -0.025695

C 2.399759 -1.301452 -2.025843

H 2.870404 -2.226792 -2.384412

H 2.935829 -0.498713 -2.541738

C 0.937203 -1.361111 -2.486073

H 0.439312 -2.230423 -2.054701

H 0.917374 -1.465484 -3.581429

C -1.330193 -0.367737 -2.604317

H -1.720774 0.599414 -2.924232

H -1.328464 -1.033126 -3.475232

C -2.193150 -0.966573 -1.519363

H -1.864640 -1.976218 -1.287238

H -3.239024 -1.008060 -1.848269

C -2.787110 -0.940059 0.837647

H -2.443082 -1.970477 0.745373

H -3.865021 -0.918433 0.626137

C -2.516285 -0.450992 2.255769

H -2.721520 0.618589 2.365217

H -3.233510 -0.953898 2.916415

C -1.115636 -0.816648 2.740452

H -0.918098 -1.860702 2.495311

H -1.046340 -0.702718 3.830753

C 0.008307 1.363614 2.762875

H 0.153983 1.266348 3.847137

H 0.801676 1.973283 2.341639

H -0.937982 1.870727 2.580303

C 2.900625 1.210243 -0.315619

H 3.936740 1.162385 0.040145

H 2.407856 2.108421 0.052282

H 2.915246 1.246931 -1.400862

C 0.598723 1.055740 -2.889036

S194

H 1.658133 1.207355 -2.724159

H 0.069418 1.940951 -2.542203

H 0.430466 0.902531 -3.962974

C -2.804917 1.158039 -0.426104

H -2.333846 1.743707 -1.211005

H -2.768205 1.734240 0.494951

H -3.854594 0.974892 -0.686719

N 0.043294 1.960096 -0.143770

N -0.518009 2.969338 0.263230

N -1.022888 3.968256 0.620910

O -0.008124 -1.662671 0.122966

P -1.630466 -4.313933 -3.565038

C -0.054389 -5.056172 -4.356321

H -0.109446 -6.149345 -4.405545

H 0.060638 -4.658787 -5.371612

H 0.825065 -4.774607 -3.766306

C -1.728771 -5.391351 -1.989081

H -1.596211 -6.452562 -2.223738

H -0.948151 -5.078731 -1.282292

H -2.709398 -5.248178 -1.512762

C -2.950444 -5.185139 -4.626205

H -2.801256 -6.266997 -4.639381

H -3.941199 -4.966286 -4.225853

H -2.896226 -4.803434 -5.645834

=== 3TS_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.130250

N 2.164646 0.000000 0.222397

N 0.100694 -0.067666 -2.149239

N -2.125257 -0.059754 -0.300730

C 1.253082 -0.778899 2.441094

H 1.441572 -0.767128 3.525148

H 1.068113 -1.798610 2.111571

C 2.438737 -0.187466 1.704596

H 3.322486 -0.825255 1.837711

H 2.691461 0.791310 2.116498

C 2.703589 -1.179760 -0.552849

H 3.792761 -1.219757 -0.393375

H 2.247883 -2.064439 -0.113740

C 2.437654 -1.149515 -2.065438

H 2.945896 -2.030841 -2.482137

H 2.941931 -0.294590 -2.527908

C 0.979848 -1.235364 -2.538456

H 0.510625 -2.129577 -2.133030

H 0.977142 -1.305359 -3.637817

C -1.317265 -0.307190 -2.637707

H -1.709601 0.650668 -2.984219

H -1.299574 -0.975982 -3.508525

C -2.216690 -0.880706 -1.559393

H -1.906558 -1.891295 -1.302250

H -3.257225 -0.904553 -1.918773

C -2.860183 -0.780206 0.801886

H -2.594327 -1.834160 0.726495

H -3.938708 -0.682767 0.606446

C -2.540382 -0.286396 2.214458

H -2.659915 0.799413 2.297551

H -3.296903 -0.714357 2.885751

C -1.172183 -0.741710 2.723496

H -1.031276 -1.794461 2.478894

H -1.122753 -0.628757 3.816644

C 0.079298 1.355520 2.774689

H 0.247719 1.238762 3.853940

H 0.887277 1.938953 2.341885

H -0.846197 1.906041 2.622027

C 2.893469 1.253079 -0.184858

H 3.949161 1.172212 0.108011

H 2.425508 2.109864 0.293455

H 2.841540 1.404054 -1.257197

C 0.581183 1.172123 -2.859819

H 1.628376 1.358216 -2.650803

S195

H 0.016474 2.029673 -2.504308

H 0.456230 1.040778 -3.943276

C -2.781184 1.275406 -0.516243

H -2.252629 1.842543 -1.277498

H -2.764824 1.858611 0.402347

H -3.825208 1.124763 -0.823633

N 0.040727 2.020164 -0.131768

N -0.500457 2.978481 0.398039

N -1.022128 3.925152 0.866945

O -0.027283 -1.863870 0.217609

P -0.315554 -3.874747 -0.218519

C 1.221790 -4.593103 0.606106

H 1.087772 -5.664150 0.785497

H 2.091912 -4.450108 -0.039221

H 1.397612 -4.087627 1.557543

C -1.689964 -4.488993 0.927894

H -1.585388 -5.566137 1.091936

H -1.625593 -3.973340 1.887974

H -2.667321 -4.293258 0.479814

C -0.515565 -5.085935 -1.702860

H -0.507609 -6.123591 -1.351013

H -1.460388 -4.883763 -2.213488

H 0.308958 -4.936064 -2.404413

=== 3P_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.151226

N 2.153247 0.000000 0.206982

N 0.102498 -0.564109 -2.070584

N -2.078223 -0.601320 -0.147456

C 1.363286 -0.532260 2.505393

H 1.558614 -0.386701 3.579348

H 1.345886 -1.606616 2.302627

C 2.429953 0.152583 1.680605

H 3.423820 -0.254687 1.919451

H 2.460749 1.222016 1.899255

C 2.664245 -1.341148 -0.264306

H 3.747855 -1.385884 -0.066422

H 2.168246 -2.108995 0.338101

C 2.415263 -1.648214 -1.746834

H 2.902724 -2.612559 -1.947479

H 2.929840 -0.930110 -2.393421

C 0.946206 -1.815403 -2.157791

H 0.487244 -2.564540 -1.504715

H 0.906282 -2.183868 -3.195868

C -1.310964 -0.889157 -2.484028

H -1.777537 0.043984 -2.805343

H -1.298792 -1.562163 -3.354308

C -2.089249 -1.510523 -1.344246

H -1.636259 -2.454849 -1.030025

H -3.125283 -1.713123 -1.658965

C -2.671168 -1.369046 1.005578

H -2.205072 -2.358741 0.998487

H -3.748593 -1.491488 0.812875

C -2.445945 -0.733434 2.375590

H -2.775680 0.310351 2.403720

H -3.085276 -1.263183 3.094592

C -1.002191 -0.890581 2.845299

H -0.686214 -1.921205 2.659499

H -0.929273 -0.695222 3.926557

C -0.162326 1.407346 2.650392

H -0.023303 1.437004 3.740908

H 0.556699 2.066910 2.170137

H -1.155703 1.780859 2.406531

C 2.863092 1.133296 -0.478466

H 3.901282 1.193033 -0.123041

H 2.324394 2.056600 -0.266552

H 2.876641 0.991622 -1.553700

C 0.585186 0.494807 -3.021688

H 1.655848 0.643659 -2.928330

H 0.088262 1.431374 -2.768833

S196

H 0.366302 0.195012 -4.056026

C -2.916678 0.619579 -0.405549

H -2.493856 1.205807 -1.217532

H -2.929390 1.257002 0.477684

H -3.946357 0.319012 -0.648062

N -0.179544 2.023258 -0.463576

N -0.755140 2.989424 0.019215

N -1.324589 3.921054 0.466029

O 0.168466 -3.466166 0.753345

P 0.259535 -5.084166 1.045154

C 1.914356 -5.809113 0.565755

H 1.930779 -6.882746 0.773111

H 2.086832 -5.642963 -0.500171

H 2.704402 -5.317035 1.137533

C 0.012760 -5.511188 2.847990

H 0.085066 -6.592688 2.991934

H 0.779315 -5.013664 3.446466

H -0.972727 -5.167661 3.170627

C -1.024942 -6.059172 0.100458

H -0.926133 -7.125451 0.320798

H -2.022536 -5.720050 0.389187

H -0.887290 -5.896019 -0.970968

=== 5RC_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.219199

N 2.242859 0.000000 0.238480

N 0.164465 -0.199359 -2.235489

N -2.165464 -0.216585 -0.367335

C 1.288887 -0.732629 2.484652

H 1.508317 -0.718427 3.562977

H 1.138838 -1.766299 2.172866

C 2.460477 -0.109890 1.730487

H 3.367540 -0.699539 1.924982

H 2.652282 0.898344 2.104754

C 2.744538 -1.236589 -0.470417

H 3.829509 -1.310488 -0.291635

H 2.256205 -2.091629 0.000628

C 2.499072 -1.277536 -1.989989

H 3.011662 -2.181384 -2.348289

H 3.017430 -0.448996 -2.485328

C 1.050810 -1.394848 -2.498778

H 0.561368 -2.259022 -2.047100

H 1.081685 -1.553440 -3.588941

C -1.251394 -0.478911 -2.691589

H -1.667934 0.465218 -3.050610

H -1.228569 -1.168334 -3.546530

C -2.143533 -1.074135 -1.607247

H -1.785506 -2.064555 -1.325271

H -3.166021 -1.174154 -2.001983

C -2.810844 -0.985111 0.760326

H -2.442935 -2.011498 0.697633

H -3.895431 -1.001303 0.574970

C -2.532301 -0.433815 2.166743

H -2.697877 0.649005 2.212938

H -3.286824 -0.870338 2.834477

C -1.159422 -0.816089 2.739276

H -0.950821 -1.860182 2.495209

H -1.172156 -0.719445 3.835404

C 0.007778 1.349235 2.866415

H 0.158197 1.245651 3.950091

H 0.800549 1.966776 2.448271

H -0.941026 1.855543 2.691495

C 2.967168 1.225593 -0.230648

H 4.020565 1.181068 0.079494

H 2.484997 2.106804 0.189654

H 2.927777 1.307259 -1.312159

C 0.647171 1.006749 -2.982204

H 1.692757 1.202704 -2.765846

H 0.071141 1.876031 -2.669142

H 0.537217 0.845829 -4.063758

S197

C -2.912293 1.056849 -0.613038

H -2.419585 1.642083 -1.387281

H -2.946024 1.657883 0.295124

H -3.941306 0.832389 -0.926411

N 0.019062 1.943192 -0.159254

N -0.599648 2.914163 0.259828

N -1.141543 3.889443 0.619173

O 0.015902 -1.663942 0.136602

P -0.882559 -4.937531 -1.789828

C -1.654619 -6.507155 -2.546217

H -1.314508 -7.410388 -2.028496

H -2.744366 -6.442970 -2.479196

H -1.377444 -6.572116 -3.602241

C 0.954874 -5.463590 -1.793721

H 1.085444 -6.458335 -1.354287

H 1.328020 -5.476418 -2.822063

H 1.539403 -4.740900 -1.215512

C -1.267816 -5.242980 0.056176

H -0.918596 -6.228032 0.383864

H -0.773970 -4.465284 0.646678

H -2.348604 -5.178295 0.216442

=== 5TS_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.241207

N 2.251927 0.000000 0.261708

N 0.151997 -0.109663 -2.265022

N -2.205871 -0.116374 -0.403003

C 1.261768 -0.777757 2.495422

H 1.487383 -0.790913 3.573441

H 1.073077 -1.794651 2.156679

C 2.461232 -0.185592 1.751058

H 3.338707 -0.825358 1.921895

H 2.703523 0.795471 2.165542

C 2.752783 -1.192875 -0.514415

H 3.839642 -1.277284 -0.349033

H 2.261691 -2.066627 -0.087106

C 2.502766 -1.157510 -2.035593

H 3.038324 -2.027217 -2.442300

H 3.001022 -0.292405 -2.486033

C 1.057231 -1.280588 -2.558867

H 0.583258 -2.158563 -2.119861

H 1.102105 -1.412046 -3.652856

C -1.265753 -0.385648 -2.722432

H -1.675189 0.559636 -3.086005

H -1.247657 -1.071927 -3.581170

C -2.183646 -0.966005 -1.644041

H -1.833611 -1.952112 -1.343534

H -3.200452 -1.054346 -2.058746

C -2.874884 -0.846618 0.732001

H -2.561537 -1.889418 0.669849

H -3.963583 -0.806434 0.571434

C -2.548544 -0.303357 2.135619

H -2.638605 0.788775 2.162893

H -3.334257 -0.673450 2.807652

C -1.204541 -0.759306 2.733954

H -1.040454 -1.808837 2.485256

H -1.243416 -0.667582 3.830455

C 0.061795 1.343767 2.894922

H 0.221533 1.230663 3.977049

H 0.868075 1.937320 2.468464

H -0.868943 1.886464 2.733678

C 2.969702 1.250671 -0.147683

H 4.032710 1.188071 0.126056

H 2.502544 2.104729 0.339952

H 2.894456 1.404059 -1.220256

C 0.626198 1.126149 -2.967467

H 1.662815 1.334532 -2.719164

H 0.031156 1.975653 -2.636110

H 0.543309 1.003090 -4.056942

C -2.900153 1.183155 -0.656297

S198

H -2.364503 1.760145 -1.407755

H -2.933127 1.778854 0.255477

H -3.930044 1.003490 -0.997748

N -0.013044 2.001666 -0.076754

N -0.557387 3.020569 0.319456

N -1.065590 4.014720 0.686828

O -0.046053 -1.777295 0.144311

P -0.135859 -4.199762 -0.049432

C -0.133211 -5.596923 -1.353997

H -0.123391 -6.578719 -0.867670

H -1.025541 -5.512248 -1.979657

H 0.751661 -5.499292 -1.987722

C 1.339156 -4.702512 1.028209

H 1.257934 -5.752617 1.326297

H 2.268384 -4.563206 0.469330

H 1.368808 -4.078047 1.923621

C -1.598654 -4.713540 1.041279

H -1.491266 -5.754107 1.364234

H -1.644816 -4.069376 1.922358

H -2.530229 -4.611772 0.478078

=== 5P_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.284659

N 2.257567 0.000000 0.339631

N 0.270818 -1.075186 -1.997719

N -2.007889 -1.085257 -0.076882

C 1.391331 -0.419184 2.656893

H 1.582742 -0.202455 3.721078

H 1.441422 -1.502383 2.517165

C 2.440511 0.278532 1.804147

H 3.446747 -0.033915 2.125940

H 2.386873 1.360903 1.941955

C 2.847623 -1.344386 0.006758

H 3.925126 -1.316887 0.246781

H 2.369644 -2.083184 0.658137

C 2.677809 -1.805245 -1.448163

H 3.293761 -2.709450 -1.555452

H 3.111499 -1.084153 -2.148613

C 1.255306 -2.206552 -1.864481

H 0.862018 -2.900914 -1.114524

H 1.304528 -2.736159 -2.832010

C -1.084073 -1.626309 -2.339614

H -1.655895 -0.823314 -2.811936

H -0.988164 -2.430912 -3.086755

C -1.816228 -2.152164 -1.113952

H -1.243107 -2.953290 -0.638405

H -2.791896 -2.565031 -1.421109

C -2.524917 -1.740105 1.175108

H -1.951890 -2.662719 1.308740

H -3.580854 -2.014011 1.011292

C -2.391527 -0.898661 2.447615

H -2.772292 0.118870 2.302580

H -3.043911 -1.349306 3.208150

C -0.967376 -0.895354 3.009760

H -0.567461 -1.911276 2.943743

H -0.980826 -0.602012 4.072463

C -0.253146 1.425593 2.671455

H -0.078726 1.567452 3.748954

H 0.389570 2.098657 2.105466

H -1.286275 1.689828 2.442603

C 2.931151 1.097931 -0.422945

H 3.993510 1.168289 -0.143277

H 2.425811 2.039982 -0.208142

H 2.862864 0.922730 -1.493338

C 0.668835 -0.128542 -3.086902

H 1.664367 0.268615 -2.908147

H -0.026210 0.711652 -3.097978

H 0.661061 -0.636222 -4.063733

C -2.990019 -0.053182 -0.542438

H -2.605826 0.480489 -1.411017

S199

H -3.153398 0.681163 0.247177

H -3.951687 -0.525774 -0.796002

N -0.281273 1.810938 -0.588222

N -0.816889 2.904411 -0.653365

N -1.308500 3.964321 -0.739332

O 0.491111 -3.585540 1.222242

P 0.800310 -5.141347 1.662027

C 1.289857 -6.216627 0.212859

H 1.500103 -7.235212 0.551164

H 0.474209 -6.236537 -0.513824

H 2.181590 -5.801392 -0.261829

C 2.193071 -5.276058 2.901014

H 2.374449 -6.324382 3.153424

H 3.100534 -4.843048 2.473623

H 1.926046 -4.725304 3.805953

C -0.674048 -5.979695 2.446283

H -0.422242 -7.007439 2.721307

H -0.972355 -5.427792 3.340028

H -1.504520 -5.986714 1.737218

=== 1RC_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.126628

N 2.142711 0.000000 0.166583

N 0.091117 -0.147718 -2.135137

N -2.095940 -0.160855 -0.244581

C 1.300521 -0.704535 2.427275

H 1.505335 -0.657661 3.506498

H 1.169957 -1.747336 2.138518

C 2.432985 -0.068626 1.653426

H 3.365242 -0.625402 1.817756

H 2.605679 0.952710 1.999092

C 2.650765 -1.254538 -0.516269

H 3.737920 -1.305205 -0.351179

H 2.179864 -2.102917 -0.016972

C 2.378431 -1.328141 -2.025185

H 2.832874 -2.267210 -2.371797

H 2.924897 -0.539281 -2.554976

C 0.913305 -1.374374 -2.479044

H 0.405009 -2.231742 -2.036322

H 0.891339 -1.487085 -3.574069

C -1.339538 -0.356965 -2.596348

H -1.731404 0.617371 -2.896056

H -1.343338 -0.997754 -3.487419

C -2.196734 -0.971967 -1.515488

H -1.864461 -1.986389 -1.292487

H -3.246045 -1.011308 -1.842411

C -2.781707 -0.957529 0.840399

H -2.435279 -1.988298 0.741057

H -3.860609 -0.936959 0.629562

C -2.510920 -0.472688 2.261609

H -2.724982 0.595432 2.378917

H -3.219936 -0.987843 2.923167

C -1.105943 -0.829191 2.737448

H -0.898396 -1.870324 2.481569

H -1.032887 -0.722048 3.829281

C -0.009184 1.361899 2.758496

H 0.126954 1.264194 3.843405

H 0.784816 1.979133 2.346815

H -0.958364 1.858916 2.566092

C 2.895359 1.202137 -0.338666

H 3.933326 1.152323 0.015718

H 2.406785 2.104045 0.024364

H 2.906634 1.230680 -1.422339

C 0.597129 1.044380 -2.901900

H 1.663876 1.174020 -2.766326

H 0.095008 1.939448 -2.542520

H 0.398426 0.894209 -3.971211

C -2.810701 1.149469 -0.409825

H -2.349962 1.739657 -1.197715

H -2.766281 1.723925 0.513879

S200

H -3.862971 0.963094 -0.662310

N 0.049713 1.948637 -0.140426

N -0.491330 2.979585 0.231176

N -0.969940 4.002614 0.558802

O -0.006405 -1.666859 0.127910

P -1.055972 -4.875050 -1.744398

C 0.790713 -5.347282 -1.614889

H 0.917641 -6.352853 -1.199285

H 1.249189 -5.311621 -2.608170

H 1.293208 -4.625319 -0.963318

C -1.567876 -5.249337 0.056922

H -1.239753 -6.246788 0.369974

H -1.113006 -4.496875 0.709243

H -2.656841 -5.189228 0.146560

C -1.720542 -6.441361 -2.601941

H -1.394934 -7.350164 -2.084215

H -2.813554 -6.408888 -2.618004

H -1.361373 -6.467177 -3.634704

=== 1TS_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.143581

N 2.154800 0.000000 0.223169

N 0.088719 -0.017981 -2.148385

N -2.100697 -0.048119 -0.296869

C 1.247480 -0.789290 2.445647

H 1.443683 -0.779837 3.528464

H 1.050754 -1.806900 2.116600

C 2.433877 -0.209209 1.702077

H 3.309063 -0.861345 1.822651

H 2.704542 0.761276 2.122449

C 2.685935 -1.168309 -0.571773

H 3.771911 -1.232893 -0.399574

H 2.208505 -2.055613 -0.162684

C 2.438832 -1.086583 -2.085419

H 2.951160 -1.952479 -2.528575

H 2.943974 -0.214891 -2.514429

C 0.985772 -1.161317 -2.571362

H 0.520056 -2.074876 -2.205843

H 0.989002 -1.191343 -3.672403

C -1.323810 -0.276632 -2.643302

H -1.731792 0.673410 -2.993267

H -1.294817 -0.947973 -3.511302

C -2.205096 -0.863449 -1.557708

H -1.880889 -1.871861 -1.309650

H -3.250465 -0.896569 -1.900953

C -2.846120 -0.769654 0.799486

H -2.576666 -1.821916 0.726362

H -3.922374 -0.672371 0.592051

C -2.539890 -0.276288 2.214728

H -2.657367 0.809894 2.298407

H -3.303273 -0.703428 2.878883

C -1.177288 -0.736582 2.733215

H -1.040526 -1.790476 2.490974

H -1.132363 -0.621454 3.826341

C 0.085367 1.351979 2.795324

H 0.239047 1.226136 3.875733

H 0.903164 1.929599 2.374020

H -0.835063 1.909956 2.634519

C 2.905512 1.248402 -0.161768

H 3.960530 1.140958 0.125215

H 2.455065 2.103026 0.335801

H 2.854569 1.422991 -1.230582

C 0.550471 1.249504 -2.818715

H 1.575859 1.478064 -2.552814

H -0.068179 2.079848 -2.489073

H 0.481277 1.128156 -3.908456

C -2.757369 1.286555 -0.511085

H -2.224004 1.862224 -1.262724

H -2.758386 1.862352 0.411565

H -3.796189 1.136543 -0.835360

S201

N 0.118898 1.977988 -0.027641

N -0.511428 2.952572 0.350823

N -1.057852 3.930306 0.713231

O -0.055506 -1.847540 0.265969

P -0.248585 -3.835000 -0.403185

C 1.238148 -4.565866 0.501341

H 1.086266 -5.636379 0.669115

H 2.143740 -4.427965 -0.094463

H 1.361333 -4.062493 1.461469

C -1.682150 -4.432725 0.672143

H -1.613615 -5.515538 0.814384

H -1.638030 -3.938943 1.644111

H -2.636368 -4.200815 0.192396

C -0.390563 -5.073978 -1.881968

H -0.416268 -6.104936 -1.512026

H -1.305353 -4.866630 -2.442828

H 0.471002 -4.946736 -2.542354

=== 1P_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.149258

N 2.152691 0.000000 0.194047

N 0.102129 -0.497589 -2.101226

N -2.080567 -0.502038 -0.180790

C 1.346467 -0.585065 2.480267

H 1.552111 -0.479955 3.557319

H 1.295199 -1.651630 2.243426

C 2.431318 0.096309 1.673047

H 3.413666 -0.345005 1.899031

H 2.491053 1.156445 1.926481

C 2.650762 -1.332322 -0.315117

H 3.732195 -1.397585 -0.110643

H 2.141780 -2.110685 0.262815

C 2.409797 -1.594705 -1.807408

H 2.898695 -2.552221 -2.036745

H 2.927336 -0.856634 -2.428494

C 0.942786 -1.746013 -2.230154

H 0.477277 -2.515128 -1.605283

H 0.905785 -2.080249 -3.280135

C -1.312567 -0.812385 -2.518359

H -1.772385 0.121046 -2.848585

H -1.306201 -1.492188 -3.383585

C -2.097608 -1.418743 -1.374298

H -1.651443 -2.364299 -1.053555

H -3.135090 -1.615157 -1.687710

C -2.703611 -1.257734 0.966977

H -2.269024 -2.261520 0.956433

H -3.782880 -1.346747 0.767136

C -2.467444 -0.639345 2.343320

H -2.751226 0.418104 2.370479

H -3.139014 -1.143141 3.051710

C -1.036650 -0.858263 2.830775

H -0.758369 -1.899144 2.641488

H -0.969118 -0.674324 3.914543

C -0.104840 1.401091 2.679359

H 0.063683 1.403845 3.766155

H 0.620553 2.047414 2.191309

H -1.093299 1.807772 2.471173

C 2.885855 1.140090 -0.452026

H 3.927642 1.162677 -0.101859

H 2.368167 2.065723 -0.203102

H 2.888773 1.038634 -1.532162

C 0.587225 0.584930 -3.022005

H 1.654180 0.744229 -2.906868

H 0.079631 1.512612 -2.759441

H 0.387110 0.306611 -4.066639

C -2.899743 0.726396 -0.454389

H -2.461697 1.302756 -1.265726

H -2.918985 1.367515 0.425592

H -3.929549 0.440138 -0.713558

N -0.058002 1.992634 -0.363250

S202

N -0.768044 2.896518 0.057883

N -1.427998 3.795504 0.440448

O 0.073883 -3.351676 0.667381

P 0.195268 -4.979122 0.889988

C 1.963375 -5.547625 1.104660

H 1.996494 -6.632679 1.236696

H 2.542692 -5.272761 0.220177

H 2.396977 -5.062451 1.982236

C -0.725543 -5.571940 2.404047

H -0.618731 -6.655204 2.509036

H -0.319702 -5.079729 3.290875

H -1.783935 -5.319494 2.306826

C -0.490038 -5.953835 -0.550138

H -0.393373 -7.026203 -0.359856

H -1.544448 -5.703521 -0.687682

H 0.060876 -5.695743 -1.457665

KTMC(F) + PMe3

=== 3RC_O (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.085596

N 2.122850 0.000000 0.153639

N 0.075037 0.017207 -2.127589

N -2.073420 0.017137 -0.223887

C 1.267847 -0.757030 2.392442

H 1.464906 -0.727757 3.473650

H 1.096228 -1.791056 2.094116

C 2.428760 -0.154297 1.634087

H 3.330235 -0.767210 1.758339

H 2.659165 0.838467 2.024764

C 2.639688 -1.200061 -0.611515

H 3.729260 -1.247644 -0.464595

H 2.183184 -2.079695 -0.156191

C 2.350807 -1.186649 -2.120095

H 2.791501 -2.109020 -2.522664

H 2.903354 -0.377661 -2.610528

C 0.881777 -1.185797 -2.568725

H 0.373712 -2.064614 -2.169867

H 0.851853 -1.225001 -3.668084

C -1.365170 -0.121950 -2.591450

H -1.721436 0.875988 -2.853515

H -1.396932 -0.726613 -3.506460

C -2.247953 -0.727511 -1.523752

H -1.976880 -1.765258 -1.330111

H -3.301558 -0.688148 -1.835377

C -2.828622 -0.755629 0.833477

H -2.566168 -1.809150 0.715695

H -3.900710 -0.640176 0.617430

C -2.530389 -0.339007 2.269495

H -2.710293 0.728296 2.437896

H -3.249058 -0.865074 2.910700

C -1.137983 -0.768450 2.718165

H -1.000843 -1.822000 2.465193

H -1.038054 -0.659425 3.807840

C 0.048935 1.388406 2.659460

H 0.226104 1.326937 3.740991

H 0.822746 1.977056 2.177881

H -0.895681 1.893320 2.472821

C 2.814509 1.264951 -0.287357

H 3.819318 1.305549 0.149816

H 2.212201 2.114189 0.029520

H 2.918538 1.295319 -1.365675

C 0.597327 1.283285 -2.757990

H 1.680819 1.304682 -2.746762

H 0.225106 2.130814 -2.185636

H 0.269722 1.335354 -3.803203

C -2.629245 1.410246 -0.322087

H -2.062730 2.001187 -1.034244

H -2.542426 1.906179 0.641541

H -3.685639 1.358670 -0.615661

S203

F 0.046482 1.861723 -0.027967

O -0.048459 -1.665870 0.030078

P -1.867799 -4.696939 1.685726

C -2.091863 -5.112842 -0.165448

H -1.729803 -6.120370 -0.396074

H -3.151094 -5.045502 -0.430866

H -1.528393 -4.385021 -0.757328

C -0.015080 -5.133138 1.851435

H 0.198907 -6.132362 1.457140

H 0.566676 -4.393185 1.293637

H 0.276113 -5.096845 2.905392

C -2.632781 -6.264684 2.455465

H -2.213544 -7.173898 2.011644

H -2.440789 -6.268642 3.532094

H -3.715009 -6.253785 2.298240

===3TS_O (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.099620

N 2.138861 0.000000 0.191102

N 0.076078 0.055602 -2.131116

N -2.091619 0.058903 -0.259122

C 1.249842 -0.775364 2.415780

H 1.446352 -0.751773 3.498938

H 1.066841 -1.804823 2.112707

C 2.434365 -0.199531 1.665313

H 3.313143 -0.847040 1.784967

H 2.698320 0.774951 2.080154

C 2.673945 -1.156677 -0.618777

H 3.766404 -1.195787 -0.480952

H 2.234983 -2.057946 -0.193927

C 2.381608 -1.096144 -2.128181

H 2.847050 -1.991562 -2.564013

H 2.918821 -0.257430 -2.583935

C 0.915176 -1.111430 -2.594918

H 0.417980 -2.003158 -2.217845

H 0.904978 -1.126083 -3.696221

C -1.354586 -0.099068 -2.617414

H -1.709861 0.891714 -2.906546

H -1.371304 -0.721636 -3.521333

C -2.261254 -0.686860 -1.555449

H -1.987750 -1.720567 -1.350601

H -3.310007 -0.638010 -1.887030

C -2.863960 -0.674475 0.805451

H -2.634592 -1.732945 0.684389

H -3.936596 -0.527778 0.607156

C -2.540912 -0.252856 2.238929

H -2.666780 0.825796 2.377780

H -3.290685 -0.720019 2.891566

C -1.168239 -0.721167 2.721790

H -1.050352 -1.780537 2.487327

H -1.095752 -0.602460 3.813761

C 0.080307 1.387451 2.673889

H 0.243647 1.325027 3.758636

H 0.875011 1.950475 2.196668

H -0.843866 1.922169 2.469968

C 2.817016 1.287306 -0.206235

H 3.833002 1.315159 0.207630

H 2.212295 2.116450 0.154843

H 2.891188 1.365940 -1.284901

C 0.584747 1.348515 -2.720132

H 1.668032 1.386084 -2.688706

H 0.196191 2.170059 -2.122295

H 0.274896 1.425241 -3.769592

C -2.625242 1.459044 -0.378915

H -2.035619 2.035459 -1.083622

H -2.548157 1.965817 0.580022

H -3.677492 1.420923 -0.693178

F 0.050070 1.908979 -0.006918

O -0.174739 -1.899871 -0.037545

P 0.030011 -3.805715 0.503912

S204

C -1.747786 -4.438130 0.499410

H -1.761409 -5.530109 0.431733

H -2.255051 -4.134546 1.418693

H -2.278061 -4.017502 -0.357151

C 0.743937 -4.642011 -1.031660

H 0.608251 -5.725862 -0.967237

H 0.232378 -4.268659 -1.920924

H 1.811315 -4.422339 -1.115314

C 0.795374 -4.907453 1.896272

H 0.587845 -5.966217 1.703433

H 1.876521 -4.750425 1.926690

H 0.364284 -4.623083 2.859450

=== 3P_O (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.111393

N 2.127306 0.000000 0.161049

N 0.063306 -0.368808 -2.096210

N -2.075154 -0.371511 -0.159732

C 1.337998 -0.597873 2.444270

H 1.544173 -0.492827 3.521560

H 1.277661 -1.662957 2.204284

C 2.422081 0.081299 1.636748

H 3.406140 -0.361774 1.849950

H 2.478373 1.139944 1.899241

C 2.626342 -1.310110 -0.394241

H 3.713943 -1.373692 -0.224859

H 2.137510 -2.105100 0.178129

C 2.346349 -1.533772 -1.889322

H 2.801162 -2.500554 -2.147266

H 2.880991 -0.798777 -2.499836

C 0.870212 -1.625098 -2.310365

H 0.386307 -2.416081 -1.728077

H 0.823256 -1.896125 -3.378012

C -1.366923 -0.596575 -2.514702

H -1.787673 0.376292 -2.777851

H -1.400244 -1.222832 -3.418434

C -2.167375 -1.223435 -1.394115

H -1.770902 -2.208113 -1.130599

H -3.219936 -1.340563 -1.698666

C -2.747814 -1.128878 0.955963

H -2.376120 -2.156345 0.904171

H -3.830828 -1.140529 0.755145

C -2.479278 -0.582302 2.357328

H -2.760328 0.472933 2.441624

H -3.142215 -1.117659 3.050836

C -1.043553 -0.824241 2.820788

H -0.789595 -1.872720 2.639991

H -0.956178 -0.626778 3.900920

C -0.078481 1.435452 2.564604

H 0.350781 1.536703 3.571129

H 0.414319 2.080576 1.839987

H -1.122937 1.744158 2.593055

C 2.791192 1.192472 -0.476342

H 3.773259 1.367597 -0.017859

H 2.120836 2.043282 -0.344102

H 2.942434 1.029800 -1.538991

C 0.569733 0.793006 -2.910484

H 1.654713 0.798350 -2.944966

H 0.231038 1.704936 -2.415907

H 0.198499 0.721985 -3.941196

C -2.756356 0.956373 -0.368293

H -2.104653 1.625004 -0.926964

H -2.924132 1.427736 0.599439

H -3.724757 0.808750 -0.866708

F -0.030482 1.978703 -0.292856

O -0.025300 -3.293370 0.577917

P 0.054710 -4.924924 0.762202

C -0.388018 -5.849590 -0.801274

H -0.303688 -6.927782 -0.640049

H -1.413176 -5.604995 -1.089237

S205

H 0.289732 -5.548168 -1.603530

C 1.762734 -5.512074 1.244419

H 1.774562 -6.600554 1.346620

H 2.479069 -5.211675 0.476368

H 2.045742 -5.055208 2.195624

C -1.102289 -5.559936 2.085569

H -1.038964 -6.649600 2.152891

H -0.828848 -5.119446 3.047391

H -2.125992 -5.269946 1.838375

=== 5RC_O (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.182341

N 2.222746 0.000000 0.223809

N 0.136066 -0.029746 -2.209957

N -2.150314 -0.027871 -0.331816

C 1.263209 -0.769117 2.457051

H 1.477895 -0.764270 3.536357

H 1.083086 -1.797601 2.141862

C 2.454452 -0.176816 1.709676

H 3.335583 -0.812886 1.869209

H 2.694983 0.807030 2.118422

C 2.724412 -1.193365 -0.555375

H 3.812107 -1.270923 -0.398612

H 2.247746 -2.074208 -0.120840

C 2.456409 -1.157586 -2.072362

H 2.944390 -2.054383 -2.479024

H 2.989984 -0.319879 -2.535176

C 1.001141 -1.213846 -2.575664

H 0.503083 -2.099903 -2.178531

H 1.019172 -1.294072 -3.673571

C -1.292867 -0.233460 -2.680812

H -1.663918 0.738148 -3.014340

H -1.302879 -0.910299 -3.544222

C -2.216597 -0.811519 -1.615198

H -1.932909 -1.838743 -1.385435

H -3.247130 -0.816188 -1.999752

C -2.858900 -0.789985 0.758636

H -2.569080 -1.838272 0.652543

H -3.941039 -0.716354 0.571911

C -2.547796 -0.323642 2.187181

H -2.687276 0.757746 2.293442

H -3.304786 -0.778106 2.839922

C -1.180383 -0.767439 2.723843

H -1.020145 -1.817880 2.468598

H -1.165100 -0.677776 3.820660

C 0.049095 1.377351 2.764147

H 0.212761 1.320338 3.849156

H 0.837075 1.960719 2.295188

H -0.887980 1.893675 2.564792

C 2.899550 1.274041 -0.190327

H 3.915366 1.317073 0.223830

H 2.303102 2.116119 0.158991

H 2.973523 1.336389 -1.271216

C 0.635891 1.244086 -2.824740

H 1.709630 1.337690 -2.699286

H 0.161096 2.086276 -2.323187

H 0.413567 1.256529 -3.899713

C -2.732316 1.341346 -0.486969

H -2.165504 1.913695 -1.216620

H -2.670104 1.878919 0.457316

H -3.783129 1.267097 -0.799362

F 0.018094 1.843591 -0.026272

O -0.038260 -1.663338 0.059658

P -2.091174 -3.834793 -4.282269

C -3.770794 -4.687009 -3.970306

H -3.845813 -5.629677 -4.522607

H -3.883051 -4.889293 -2.901148

H -4.579612 -4.022280 -4.286830

C -2.065629 -3.888949 -6.190397

H -2.276661 -4.897301 -6.561739

S206

H -2.817262 -3.198359 -6.583127

H -1.082036 -3.573844 -6.550472

C -0.927201 -5.303709 -3.913641

H -1.235238 -6.202023 -4.458792

H 0.093367 -5.041408 -4.207506

H -0.938193 -5.514579 -2.840347

=== 5TS_O (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.207421

N 2.228736 0.000000 0.233266

N 0.126799 0.089605 -2.245250

N -2.180986 0.074106 -0.360320

C 1.241486 -0.804057 2.467526

H 1.473531 -0.807338 3.544737

H 1.022893 -1.823222 2.153594

C 2.455354 -0.254520 1.711308

H 3.299120 -0.946442 1.839669

H 2.759358 0.695892 2.155518

C 2.736186 -1.136084 -0.618025

H 3.826092 -1.220385 -0.475832

H 2.259912 -2.039752 -0.235118

C 2.462744 -1.011975 -2.133375

H 2.969066 -1.872365 -2.594252

H 2.982542 -0.138736 -2.541852

C 1.009718 -1.060960 -2.652830

H 0.522368 -1.963479 -2.285272

H 1.045580 -1.101729 -3.754066

C -1.302090 -0.111106 -2.709719

H -1.674076 0.863505 -3.033385

H -1.312892 -0.762908 -3.594402

C -2.242561 -0.693266 -1.650614

H -1.960805 -1.719571 -1.416963

H -3.269537 -0.685232 -2.050101

C -2.904022 -0.670716 0.729169

H -2.654646 -1.727681 0.611908

H -3.987251 -0.553786 0.566181

C -2.558413 -0.226860 2.161858

H -2.642225 0.860213 2.268183

H -3.339022 -0.641596 2.813787

C -1.213829 -0.732064 2.713084

H -1.087977 -1.781284 2.437779

H -1.223920 -0.663318 3.812432

C 0.087356 1.363726 2.812061

H 0.195613 1.286300 3.903767

H 0.926905 1.910324 2.390591

H -0.808243 1.932743 2.571396

C 2.887419 1.304078 -0.112670

H 3.912357 1.332422 0.281091

H 2.284060 2.113875 0.294915

H 2.933339 1.435894 -1.189429

C 0.612708 1.396337 -2.798822

H 1.685299 1.493228 -2.661005

H 0.133235 2.206577 -2.251587

H 0.396911 1.461563 -3.873992

C -2.726124 1.456835 -0.510528

H -2.123720 2.026641 -1.213234

H -2.670877 1.978830 0.442859

H -3.771923 1.417462 -0.848970

F 0.039382 1.909010 0.027896

O -0.061655 -1.776954 0.021615

P -0.553229 -4.098612 0.067353

C -1.929546 -5.414279 0.282770

H -1.505496 -6.424180 0.256937

H -2.434118 -5.258080 1.239558

H -2.660359 -5.308180 -0.522899

C 0.299335 -4.721357 -1.506344

H 0.533695 -5.786973 -1.418161

H -0.356755 -4.570754 -2.367529

H 1.224340 -4.162500 -1.662159

C 0.681139 -4.641342 1.396462

S207

H 0.905903 -5.708547 1.301888

H 1.605023 -4.068988 1.288153

H 0.261821 -4.454086 2.388497

=== 5P_O (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.257029

N 2.246467 0.000000 0.307829

N 0.234368 -0.975580 -2.033460

N -2.028994 -0.983232 -0.107000

C 1.381251 -0.456230 2.620357

H 1.579573 -0.262392 3.688176

H 1.408733 -1.538093 2.459236

C 2.442584 0.238214 1.778290

H 3.443547 -0.103353 2.086633

H 2.410923 1.317964 1.943439

C 2.838001 -1.328770 -0.076998

H 3.919934 -1.305601 0.142685

H 2.375352 -2.087818 0.562525

C 2.642369 -1.748094 -1.542405

H 3.243643 -2.658001 -1.680483

H 3.080309 -1.015046 -2.228056

C 1.211174 -2.117916 -1.961928

H 0.816025 -2.839299 -1.238985

H 1.248165 -2.606474 -2.951585

C -1.130955 -1.494915 -2.384229

H -1.690085 -0.671511 -2.835673

H -1.051101 -2.284476 -3.148528

C -1.871674 -2.031787 -1.167316

H -1.317841 -2.859195 -0.713512

H -2.859454 -2.410640 -1.480604

C -2.582252 -1.636140 1.128331

H -2.053685 -2.587032 1.246664

H -3.648991 -1.858434 0.957363

C -2.416204 -0.823494 2.416614

H -2.765909 0.207281 2.288832

H -3.080136 -1.267122 3.171343

C -0.992045 -0.867088 2.979547

H -0.622055 -1.894641 2.910661

H -0.998268 -0.577613 4.043903

C -0.212351 1.437582 2.626569

H 0.042855 1.603611 3.684393

H 0.380995 2.092291 1.989751

H -1.257378 1.702619 2.466394

C 2.880694 1.137083 -0.432239

H 3.922755 1.279658 -0.108574

H 2.300159 2.042673 -0.249792

H 2.875754 0.948623 -1.502641

C 0.623133 0.035133 -3.067236

H 1.645336 0.369464 -2.912617

H -0.028930 0.904339 -2.972643

H 0.543901 -0.391904 -4.078138

C -2.944648 0.114557 -0.559623

H -2.480965 0.703781 -1.349701

H -3.134897 0.793740 0.271426

H -3.901160 -0.303025 -0.909558

F -0.271966 1.757242 -0.491001

O 0.447771 -3.565106 1.121845

P 0.672569 -5.127960 1.585341

C -0.502701 -5.656863 2.939542

H -0.321377 -6.700480 3.211003

H -0.353163 -5.022373 3.816159

H -1.531290 -5.546241 2.589067

C 0.424906 -6.341859 0.185352

H 0.587894 -7.363775 0.538576

H -0.593280 -6.248644 -0.199389

H 1.131997 -6.117973 -0.616463

C 2.393399 -5.446079 2.243223

H 2.494272 -6.491198 2.548857

H 3.125418 -5.223868 1.463350

H 2.577430 -4.796964 3.102095

S208

=== 1RC_O (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.092140

N 2.122266 0.000000 0.161751

N 0.076683 0.016750 -2.116528

N -2.070514 0.018461 -0.227265

C 1.268291 -0.756754 2.398476

H 1.465185 -0.732647 3.479907

H 1.100086 -1.790166 2.093641

C 2.427408 -0.149270 1.642128

H 3.332131 -0.756862 1.769650

H 2.651161 0.845519 2.031875

C 2.639905 -1.202788 -0.598961

H 3.728739 -1.252921 -0.447486

H 2.179121 -2.081147 -0.144908

C 2.355018 -1.187769 -2.107842

H 2.794343 -2.111104 -2.510055

H 2.912571 -0.380205 -2.595562

C 0.888511 -1.182467 -2.562650

H 0.370338 -2.065516 -2.187915

H 0.864800 -1.209533 -3.662222

C -1.360616 -0.129551 -2.594820

H -1.713691 0.863885 -2.877856

H -1.383903 -0.758142 -3.492626

C -2.248307 -0.725005 -1.528393

H -1.984880 -1.767496 -1.351894

H -3.301171 -0.678681 -1.841549

C -2.825874 -0.754580 0.827015

H -2.560178 -1.805764 0.695245

H -3.898301 -0.642133 0.611952

C -2.529229 -0.340754 2.264790

H -2.701519 0.728604 2.426268

H -3.255267 -0.854289 2.908577

C -1.137810 -0.769549 2.719967

H -0.986937 -1.820364 2.461762

H -1.043857 -0.666389 3.810806

C 0.047314 1.386219 2.670746

H 0.229588 1.323844 3.751426

H 0.817167 1.977293 2.185866

H -0.898633 1.890303 2.488982

C 2.817463 1.263058 -0.280798

H 3.819114 1.306170 0.163509

H 2.212641 2.113877 0.027738

H 2.930131 1.287715 -1.358449

C 0.597861 1.284988 -2.743139

H 1.680840 1.314907 -2.717205

H 0.211717 2.132785 -2.180535

H 0.283905 1.329964 -3.792708

C -2.626263 1.411417 -0.324097

H -2.069596 1.994810 -1.050209

H -2.524303 1.916117 0.633585

H -3.686362 1.359677 -0.604071

F 0.046640 1.859080 -0.016377

O -0.054495 -1.669312 0.048708

P -1.595440 -4.444105 -2.776232

C 0.044689 -5.324564 -3.205413

H -0.006566 -6.394166 -2.976077

H 0.256709 -5.196569 -4.270697

H 0.860813 -4.877538 -2.629607

C -1.795857 -5.041947 -0.971598

H -1.621584 -6.119500 -0.883373

H -1.085661 -4.502724 -0.337609

H -2.811812 -4.819026 -0.630018

C -2.815387 -5.626011 -3.641453

H -2.636452 -6.666861 -3.351940

H -3.839106 -5.349671 -3.374074

H -2.703171 -5.529758 -4.725051

=== 1TS_O (F) ===

S209

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.107003

N 2.141372 0.000000 0.156622

N 0.084576 0.068604 -2.109832

N -2.069659 0.073023 -0.205702

C 1.261762 -0.775010 2.396021

H 1.469476 -0.764063 3.476309

H 1.071217 -1.797915 2.071704

C 2.432443 -0.182664 1.638522

H 3.322346 -0.813357 1.761435

H 2.678627 0.800547 2.043989

C 2.662373 -1.176503 -0.632797

H 3.752715 -1.232226 -0.490062

H 2.190499 -2.057934 -0.202586

C 2.366765 -1.123952 -2.140539

H 2.809454 -2.033432 -2.570445

H 2.912885 -0.300427 -2.613909

C 0.895283 -1.117008 -2.583105

H 0.391587 -2.003557 -2.202186

H 0.862235 -1.131667 -3.683706

C -1.355534 -0.046108 -2.585496

H -1.688447 0.957171 -2.857600

H -1.394486 -0.655865 -3.497118

C -2.268256 -0.630134 -1.525309

H -2.038886 -1.682013 -1.360119

H -3.317438 -0.539162 -1.843663

C -2.842011 -0.690388 0.840200

H -2.601074 -1.744702 0.700755

H -3.913468 -0.549066 0.633355

C -2.529610 -0.294803 2.281785

H -2.681204 0.776635 2.448927

H -3.265507 -0.797556 2.923297

C -1.145184 -0.750608 2.734394

H -1.011414 -1.797748 2.462805

H -1.053690 -0.655648 3.826645

C 0.076678 1.379448 2.698338

H 0.280260 1.304231 3.775036

H 0.843394 1.965968 2.203385

H -0.866181 1.898837 2.543306

C 2.842766 1.273162 -0.246983

H 3.835495 1.311273 0.217779

H 2.227708 2.115717 0.061558

H 2.981125 1.316943 -1.321782

C 0.615326 1.346576 -2.709282

H 1.694252 1.389794 -2.630466

H 0.198201 2.188210 -2.161276

H 0.347185 1.390383 -3.772285

C -2.595200 1.480590 -0.281140

H -2.029929 2.059684 -1.003944

H -2.474751 1.972533 0.680534

H -3.658665 1.455096 -0.554054

F 0.076448 1.860438 0.019290

O 0.032161 -1.858677 0.192775

P -0.779881 -3.905601 -0.566575

C 0.933154 -4.703410 -0.600119

H 0.857381 -5.785013 -0.452275

H 1.414166 -4.510381 -1.562647

H 1.540023 -4.268482 0.195358

C -1.442803 -4.523907 1.094598

H -1.343799 -5.611688 1.165717

H -0.874849 -4.054692 1.899546

H -2.498552 -4.258986 1.198159

C -1.724853 -5.073772 -1.769257

H -1.603368 -6.120013 -1.468706

H -2.787864 -4.818346 -1.765083

H -1.334820 -4.942357 -2.782139

=== 1P_O (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.121623

N 2.126113 0.000000 0.148726

S210

N 0.059841 -0.297199 -2.119120

N -2.087638 -0.286859 -0.168321

C 1.323232 -0.644175 2.426036

H 1.544044 -0.576314 3.503664

H 1.229166 -1.699931 2.157175

C 2.426320 0.021728 1.627812

H 3.394270 -0.463192 1.823390

H 2.523795 1.067812 1.925614

C 2.622959 -1.288372 -0.454386

H 3.710529 -1.362243 -0.286661

H 2.131912 -2.100440 0.091264

C 2.343911 -1.460705 -1.956374

H 2.802420 -2.416478 -2.248419

H 2.877232 -0.703345 -2.540639

C 0.868999 -1.540127 -2.382464

H 0.385608 -2.353310 -1.831643

H 0.823480 -1.772779 -3.459891

C -1.374842 -0.518319 -2.530992

H -1.790722 0.454567 -2.801208

H -1.416310 -1.150403 -3.430543

C -2.183134 -1.134510 -1.406875

H -1.794580 -2.122030 -1.143113

H -3.235257 -1.244448 -1.714928

C -2.773169 -1.039384 0.941823

H -2.423227 -2.073861 0.881846

H -3.857174 -1.029723 0.744291

C -2.491373 -0.510270 2.347605

H -2.733967 0.554036 2.434697

H -3.176323 -1.024695 3.035614

C -1.066391 -0.803429 2.815828

H -0.843817 -1.856303 2.620492

H -0.979711 -0.627695 3.900201

C -0.032581 1.418651 2.615291

H 0.317789 1.463811 3.657001

H 0.559420 2.056291 1.964369

H -1.054072 1.792044 2.564205

C 2.795536 1.208768 -0.445078

H 3.790245 1.349560 -0.001722

H 2.145436 2.064376 -0.261024

H 2.919797 1.094601 -1.517300

C 0.556051 0.887564 -2.900915

H 1.640983 0.910915 -2.920772

H 0.199714 1.785667 -2.395455

H 0.199097 0.835611 -3.938216

C -2.761378 1.040059 -0.371692

H -2.152501 1.676344 -1.008011

H -2.841700 1.551170 0.586615

H -3.767868 0.892375 -0.789921

F -0.035379 1.906941 -0.211320

O -0.071249 -3.138650 0.469962

P 0.008721 -4.774598 0.631146

C 1.698320 -5.460325 0.216348

H 1.705239 -6.546265 0.342097

H 1.945202 -5.214273 -0.818923

H 2.443500 -5.013802 0.878533

C -0.366579 -5.344962 2.370712

H -0.287055 -6.433231 2.435952

H 0.344259 -4.887024 3.062117

H -1.378763 -5.037800 2.642597

C -1.198877 -5.665664 -0.482922

H -1.116062 -6.746789 -0.341311

H -2.215366 -5.344909 -0.244700

H -0.980782 -5.418506 -1.524556

KTMC(NCS) + PMe3

=== 3RC_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.125274

N 2.145857 0.000000 0.179763

N 0.087407 -0.111182 -2.137233

S211

N -2.094887 -0.115231 -0.250285

C 1.288932 -0.726021 2.429411

H 1.489094 -0.687774 3.509644

H 1.144564 -1.765889 2.136259

C 2.435976 -0.103721 1.666731

H 3.354922 -0.684473 1.818406

H 2.633369 0.906042 2.031599

C 2.654960 -1.239594 -0.531142

H 3.742298 -1.288884 -0.369643

H 2.187344 -2.096668 -0.045951

C 2.380036 -1.281670 -2.040494

H 2.843648 -2.207226 -2.408500

H 2.917746 -0.476969 -2.554053

C 0.915390 -1.331626 -2.494941

H 0.411522 -2.195560 -2.061232

H 0.893807 -1.431420 -3.590479

C -1.345356 -0.314407 -2.604862

H -1.729331 0.660731 -2.910986

H -1.348921 -0.958699 -3.492714

C -2.212227 -0.917884 -1.525918

H -1.903269 -1.941207 -1.309499

H -3.261630 -0.934297 -1.853065

C -2.796375 -0.902098 0.833177

H -2.471356 -1.939434 0.730780

H -3.873925 -0.859062 0.620207

C -2.519947 -0.427055 2.256566

H -2.715269 0.643630 2.378630

H -3.238148 -0.932621 2.915129

C -1.123840 -0.808824 2.733808

H -0.933962 -1.851994 2.475696

H -1.051649 -0.706003 3.825973

C 0.008825 1.368250 2.749001

H 0.117583 1.271490 3.836999

H 0.821310 1.968951 2.351195

H -0.920987 1.885058 2.522196

C 2.904615 1.211101 -0.297338

H 3.956183 1.118463 0.003792

H 2.472400 2.107265 0.140627

H 2.866816 1.301757 -1.375888

C 0.596626 1.089894 -2.890683

H 1.653550 1.248332 -2.714944

H 0.056342 1.977562 -2.571895

H 0.445688 0.928235 -3.965791

C -2.774845 1.216963 -0.403650

H -2.315293 1.792710 -1.201512

H -2.680003 1.793464 0.513842

H -3.837402 1.057676 -0.627994

N -0.007734 1.938534 -0.073865

C -0.055855 3.135548 -0.084849

S -0.124215 4.789356 -0.097123

O -0.014207 -1.661664 0.101434

P -1.342457 -4.870777 -1.878841

C -2.387527 -6.283125 -2.619941

H -2.115775 -7.251221 -2.186071

H -3.446765 -6.089010 -2.429514

H -2.232010 -6.318202 -3.701865

C 0.399157 -5.618886 -2.112877

H 0.441272 -6.649908 -1.746168

H 0.659788 -5.607367 -3.174964

H 1.130445 -5.017044 -1.564608

C -1.574520 -5.241872 -0.019093

H -1.298684 -6.273251 0.224629

H -0.948380 -4.550834 0.551864

H -2.621490 -5.080161 0.255223

=== 3TS_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.127324

N 2.158960 0.000000 0.224166

N 0.083303 -0.047118 -2.157545

N -2.109895 -0.038806 -0.296142

S212

C 1.251287 -0.776810 2.448117

H 1.440170 -0.752534 3.531898

H 1.063913 -1.800587 2.131775

C 2.439436 -0.199878 1.705036

H 3.314682 -0.850566 1.829271

H 2.708441 0.772989 2.120328

C 2.695831 -1.171311 -0.567822

H 3.785048 -1.212491 -0.411121

H 2.238532 -2.061371 -0.141491

C 2.426707 -1.117286 -2.079608

H 2.942313 -1.986579 -2.511978

H 2.921138 -0.250048 -2.529619

C 0.968968 -1.209473 -2.552383

H 0.504416 -2.107088 -2.148863

H 0.965419 -1.273173 -3.651907

C -1.333987 -0.287889 -2.647065

H -1.725017 0.666328 -3.004937

H -1.318167 -0.966869 -3.509728

C -2.231532 -0.847833 -1.560695

H -1.938652 -1.866061 -1.313299

H -3.276641 -0.850997 -1.906679

C -2.857082 -0.759483 0.799648

H -2.603888 -1.816507 0.716849

H -3.933263 -0.648849 0.599219

C -2.540475 -0.282123 2.217467

H -2.663191 0.801807 2.313429

H -3.296333 -0.720964 2.882347

C -1.171959 -0.740594 2.720763

H -1.033724 -1.792892 2.472368

H -1.119556 -0.631851 3.814129

C 0.067757 1.366522 2.753087

H 0.179872 1.263326 3.841046

H 0.899164 1.934826 2.347852

H -0.839848 1.923341 2.532564

C 2.899834 1.252274 -0.170772

H 3.962694 1.139470 0.082725

H 2.480445 2.105745 0.355121

H 2.818217 1.439428 -1.235471

C 0.562813 1.201083 -2.854452

H 1.583962 1.435907 -2.577874

H -0.062154 2.043444 -2.570240

H 0.515924 1.051783 -3.941780

C -2.740478 1.313598 -0.489680

H -2.229294 1.870284 -1.269175

H -2.662235 1.894182 0.426439

H -3.798733 1.186962 -0.756098

N 0.027538 1.996521 -0.032594

C -0.019970 3.189320 -0.116787

S -0.091609 4.847408 -0.242943

O 0.010041 -1.865542 0.190488

P -0.435647 -3.857888 -0.192987

C -0.863976 -4.971700 -1.699105

H -0.824247 -6.028805 -1.413873

H -1.868353 -4.731988 -2.056855

H -0.145377 -4.788716 -2.501925

C 1.181804 -4.632093 0.384898

H 1.057946 -5.709819 0.526332

H 1.963305 -4.459967 -0.358895

H 1.483832 -4.175633 1.329405

C -1.660869 -4.496516 1.101147

H -1.557366 -5.580729 1.210284

H -1.461089 -4.020662 2.063242

H -2.684173 -4.268121 0.793528

=== 3P_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.149477

N 2.144962 0.000000 0.204001

N 0.091528 -0.543174 -2.082905

N -2.071924 -0.549262 -0.158118

C 1.358745 -0.543037 2.503958

S213

H 1.555522 -0.399676 3.577519

H 1.332942 -1.616881 2.301018

C 2.428111 0.137305 1.680450

H 3.419347 -0.279860 1.910655

H 2.469305 1.204279 1.907356

C 2.640658 -1.346045 -0.276990

H 3.721925 -1.404754 -0.073371

H 2.132166 -2.111057 0.318604

C 2.397681 -1.639254 -1.762910

H 2.883871 -2.602451 -1.970708

H 2.917671 -0.917280 -2.400648

C 0.930901 -1.798007 -2.182737

H 0.463675 -2.553198 -1.542513

H 0.894072 -2.151794 -3.225567

C -1.325235 -0.857621 -2.499505

H -1.784025 0.076676 -2.828759

H -1.317869 -1.535966 -3.365226

C -2.105975 -1.462133 -1.355021

H -1.666811 -2.412626 -1.040468

H -3.147302 -1.647786 -1.660182

C -2.680047 -1.314806 0.992814

H -2.228962 -2.311099 0.979870

H -3.757556 -1.418981 0.793104

C -2.453553 -0.694108 2.368202

H -2.769586 0.353675 2.403212

H -3.105501 -1.219840 3.078565

C -1.015392 -0.874671 2.845544

H -0.713990 -1.910430 2.664725

H -0.943427 -0.676006 3.925870

C -0.149477 1.412674 2.645035

H 0.007322 1.443814 3.732480

H 0.554497 2.071519 2.144292

H -1.146455 1.781365 2.411479

C 2.880034 1.124794 -0.469984

H 3.929037 1.133862 -0.142411

H 2.395118 2.065480 -0.212718

H 2.859735 1.017235 -1.548887

C 0.580839 0.517629 -3.028977

H 1.642699 0.698042 -2.902805

H 0.050964 1.445939 -2.820320

H 0.403971 0.202186 -4.066735

C -2.892803 0.685763 -0.412305

H -2.464690 1.271622 -1.220942

H -2.888023 1.319565 0.472501

H -3.926726 0.401545 -0.653890

N -0.160946 2.035076 -0.336272

C -0.340673 3.214098 -0.456703

S -0.596393 4.853269 -0.619615

O 0.097451 -3.457444 0.737611

P 0.194173 -5.071786 1.054028

C -1.260281 -6.028312 0.372075

H -1.157970 -7.090412 0.610446

H -2.184151 -5.646008 0.812018

H -1.300692 -5.902408 -0.712250

C 1.721061 -5.862286 0.319550

H 1.744134 -6.929042 0.557554

H 1.710228 -5.734046 -0.765211

H 2.612366 -5.381544 0.728840

C 0.249302 -5.446559 2.884832

H 0.316583 -6.525510 3.046560

H 1.120023 -4.959020 3.328855

H -0.656672 -5.065012 3.361136

=== 5RC_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.215127

N 2.246035 0.000000 0.247939

N 0.157336 -0.181189 -2.235268

N -2.164295 -0.192588 -0.366952

C 1.283532 -0.736220 2.491846

H 1.498364 -0.717779 3.570808

S214

H 1.129191 -1.771491 2.186783

C 2.462254 -0.123473 1.741101

H 3.362515 -0.724264 1.930932

H 2.666348 0.879738 2.121688

C 2.741789 -1.233590 -0.473494

H 3.826458 -1.311507 -0.296846

H 2.252961 -2.090712 -0.007569

C 2.493593 -1.260672 -1.992820

H 3.008079 -2.159624 -2.360254

H 3.011102 -0.427590 -2.481232

C 1.045215 -1.376974 -2.502550

H 0.555071 -2.243993 -2.056813

H 1.076695 -1.527541 -3.593130

C -1.260871 -0.456039 -2.695455

H -1.670255 0.488587 -3.060421

H -1.238144 -1.148911 -3.547074

C -2.161621 -1.040554 -1.612435

H -1.822364 -2.039706 -1.337229

H -3.185853 -1.120653 -2.006671

C -2.820805 -0.956012 0.758203

H -2.469043 -1.987720 0.691319

H -3.905195 -0.955017 0.571939

C -2.536454 -0.414813 2.166784

H -2.697295 0.667837 2.219596

H -3.292178 -0.851628 2.832734

C -1.165933 -0.806333 2.737286

H -0.964841 -1.852579 2.496482

H -1.176030 -0.706344 3.832991

C 0.006551 1.359676 2.841811

H 0.122302 1.269428 3.930705

H 0.815325 1.963928 2.437330

H -0.927153 1.874358 2.621025

C 2.984459 1.222906 -0.210967

H 4.045585 1.146182 0.064220

H 2.549125 2.106723 0.252351

H 2.916159 1.336791 -1.288093

C 0.645458 1.025482 -2.980161

H 1.675729 1.250930 -2.723546

H 0.034155 1.887559 -2.719060

H 0.586546 0.846312 -4.062656

C -2.876903 1.104268 -0.593739

H -2.387986 1.676118 -1.379108

H -2.853946 1.706739 0.312953

H -3.921178 0.911445 -0.875438

N -0.046825 1.915861 -0.094837

C -0.086498 3.113163 -0.159493

S -0.141739 4.760774 -0.246268

O 0.010064 -1.658945 0.127354

P -1.048275 -4.954764 -1.939951

C 0.718539 -5.661922 -2.116121

H 0.777785 -6.686277 -1.733019

H 1.008677 -5.658300 -3.170822

H 1.419031 -5.032893 -1.557824

C -1.337295 -5.331160 -0.088672

H -1.060713 -6.360766 0.161532

H -0.738837 -4.636632 0.508454

H -2.394899 -5.181256 0.149830

C -2.034425 -6.390235 -2.716492

H -1.755789 -7.352715 -2.274510

H -3.103715 -6.220372 -2.562719

H -1.840846 -6.419760 -3.792428

=== 5TS_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.231233

N 2.254737 0.000000 0.271772

N 0.153668 -0.067488 -2.270012

N -2.196017 -0.072746 -0.409352

C 1.252921 -0.789430 2.494707

H 1.470939 -0.803958 3.574068

H 1.057051 -1.806035 2.157424

S215

C 2.463176 -0.209489 1.758271

H 3.328759 -0.867231 1.919764

H 2.723213 0.760904 2.186386

C 2.751024 -1.183030 -0.523770

H 3.837468 -1.272418 -0.359456

H 2.258652 -2.062780 -0.110473

C 2.502587 -1.121670 -2.044394

H 3.039924 -1.983524 -2.465038

H 3.000390 -0.248374 -2.478967

C 1.058003 -1.238021 -2.572815

H 0.581420 -2.120289 -2.145394

H 1.105654 -1.357005 -3.667898

C -1.264516 -0.333707 -2.734533

H -1.666050 0.614577 -3.098805

H -1.247530 -1.019435 -3.593528

C -2.191087 -0.908381 -1.660524

H -1.860021 -1.904853 -1.372116

H -3.209703 -0.973853 -2.074437

C -2.877256 -0.807095 0.716204

H -2.574776 -1.853107 0.645251

H -3.964498 -0.753597 0.550764

C -2.552535 -0.280788 2.126147

H -2.637945 0.810895 2.164909

H -3.340725 -0.656423 2.792044

C -1.212293 -0.748175 2.722913

H -1.058170 -1.799609 2.475029

H -1.249898 -0.656113 3.819318

C 0.067386 1.348083 2.877572

H 0.191942 1.237538 3.964372

H 0.893077 1.926661 2.469927

H -0.846480 1.903907 2.674949

C 2.982138 1.251529 -0.120900

H 4.053099 1.157512 0.109159

H 2.561865 2.099031 0.417769

H 2.869529 1.446062 -1.183390

C 0.636257 1.170976 -2.964487

H 1.662191 1.394694 -2.686183

H 0.019138 2.017480 -2.668684

H 0.589348 1.039354 -4.055024

C -2.865581 1.244445 -0.641754

H -2.335237 1.813958 -1.401661

H -2.851767 1.835720 0.272506

H -3.907432 1.087592 -0.956487

N -0.024277 2.018374 -0.034332

C -0.060736 3.217298 -0.063551

S -0.110608 4.874333 -0.104474

O -0.045517 -1.763024 0.114613

P -0.190393 -4.207655 -0.104428

C 1.391774 -4.754540 0.781912

H 1.309814 -5.796508 1.107303

H 2.244535 -4.660682 0.104736

H 1.561282 -4.119444 1.654270

C -1.524104 -4.705936 1.146114

H -1.406368 -5.755635 1.434014

H -1.444243 -4.080338 2.037731

H -2.513865 -4.568552 0.703292

C -0.379093 -5.577761 -1.422530

H -0.326632 -6.568172 -0.957562

H -1.342131 -5.466347 -1.926925

H 0.419577 -5.483819 -2.162439

=== 5P_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.279427

N 2.257505 0.000000 0.340955

N 0.246538 -1.062233 -2.007039

N -2.013321 -1.063500 -0.074335

C 1.389000 -0.428844 2.656471

H 1.576915 -0.213569 3.721383

H 1.432639 -1.512751 2.517498

C 2.445531 0.264231 1.809646

S216

H 3.448347 -0.063067 2.126930

H 2.405457 1.346194 1.957523

C 2.835699 -1.348224 -0.006080

H 3.913638 -1.328892 0.230014

H 2.357263 -2.088312 0.643539

C 2.656775 -1.796880 -1.463114

H 3.271094 -2.700517 -1.580204

H 3.088592 -1.072049 -2.160723

C 1.233137 -2.194840 -1.877467

H 0.838506 -2.890851 -1.130051

H 1.278992 -2.720907 -2.846648

C -1.111118 -1.615063 -2.344173

H -1.683872 -0.815238 -2.819675

H -1.016093 -2.422731 -3.086967

C -1.839616 -2.133544 -1.113782

H -1.273989 -2.941900 -0.641931

H -2.821896 -2.534416 -1.413693

C -2.546755 -1.709101 1.177025

H -1.992700 -2.643003 1.311160

H -3.606497 -1.962074 1.008766

C -2.400951 -0.870011 2.448905

H -2.770172 0.151644 2.304238

H -3.057645 -1.311611 3.210672

C -0.977026 -0.882459 3.009670

H -0.587729 -1.902736 2.947828

H -0.984745 -0.583548 4.070732

C -0.240758 1.431857 2.657236

H -0.058670 1.579769 3.732471

H 0.401334 2.097775 2.082730

H -1.271327 1.703685 2.429643

C 2.938578 1.098432 -0.416417

H 4.006325 1.146236 -0.154684

H 2.460985 2.049058 -0.177339

H 2.850501 0.941703 -1.488425

C 0.642348 -0.114329 -3.097559

H 1.632202 0.295869 -2.913859

H -0.063762 0.716423 -3.125028

H 0.648867 -0.624925 -4.072310

C -2.973867 -0.010605 -0.542880

H -2.572017 0.526418 -1.400777

H -3.131855 0.721159 0.249066

H -3.939441 -0.465160 -0.810423

N -0.304378 1.844754 -0.560732

C -0.446175 2.983110 -0.921052

S -0.638237 4.546045 -1.416132

O 0.467150 -3.623688 1.238951

P 0.695680 -5.173582 1.747185

C 2.083790 -5.329469 2.990561

H 2.193055 -6.370701 3.305721

H 3.016846 -4.988217 2.536357

H 1.861381 -4.708473 3.861269

C -0.818805 -5.895897 2.572096

H -0.620543 -6.922594 2.890950

H -1.081387 -5.290870 3.442760

H -1.652746 -5.889902 1.866855

C 1.121899 -6.339162 0.348504

H 1.260730 -7.353409 0.731903

H 0.312315 -6.336585 -0.384291

H 2.042767 -6.004738 -0.133963

=== 1RC_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.124705

N 2.145108 0.000000 0.184072

N 0.085767 -0.119193 -2.135149

N -2.094744 -0.120253 -0.250886

C 1.287009 -0.727726 2.431523

H 1.485110 -0.691521 3.512310

H 1.141213 -1.767151 2.136561

C 2.436322 -0.106959 1.670697

H 3.353245 -0.690980 1.821302

S217

H 2.637114 0.901154 2.038090

C 2.657411 -1.238428 -0.527334

H 3.744278 -1.287077 -0.362926

H 2.189013 -2.096608 -0.044714

C 2.385529 -1.278762 -2.036868

H 2.854773 -2.200859 -2.406683

H 2.919572 -0.469912 -2.547836

C 0.921312 -1.335610 -2.491473

H 0.420094 -2.201846 -2.058857

H 0.899702 -1.436844 -3.586654

C -1.344630 -0.332953 -2.606254

H -1.731693 0.636680 -2.925412

H -1.343546 -0.989654 -3.484684

C -2.211303 -0.928180 -1.522222

H -1.897799 -1.948229 -1.300141

H -3.260859 -0.951255 -1.848495

C -2.797760 -0.903455 0.834406

H -2.471406 -1.940786 0.736520

H -3.875293 -0.862431 0.620762

C -2.520896 -0.424116 2.255867

H -2.714730 0.647517 2.372301

H -3.241129 -0.924796 2.915869

C -1.124089 -0.807153 2.734931

H -0.936655 -1.853253 2.483033

H -1.050338 -0.699229 3.826419

C 0.009058 1.367651 2.748516

H 0.122748 1.271977 3.836148

H 0.818841 1.969653 2.347235

H -0.922837 1.882782 2.526068

C 2.901381 1.211994 -0.293367

H 3.955378 1.118043 -0.001346

H 2.473710 2.106701 0.151897

H 2.854070 1.307662 -1.371281

C 0.590076 1.082690 -2.889243

H 1.642213 1.256048 -2.698685

H 0.034242 1.965553 -2.583664

H 0.456025 0.913517 -3.965412

C -2.776939 1.209768 -0.410640

H -2.314432 1.785661 -1.206756

H -2.689233 1.787332 0.506979

H -3.837881 1.048340 -0.640954

N -0.011504 1.930807 -0.079221

C -0.059920 3.127835 -0.092831

S -0.128553 4.781466 -0.109001

O -0.011686 -1.666311 0.108827

P -1.379017 -4.788646 -2.200814

C -2.548600 -6.117297 -2.909113

H -2.302338 -7.112265 -2.523949

H -3.580491 -5.873596 -2.641465

H -2.466545 -6.124113 -3.999691

C 0.298160 -5.606488 -2.609001

H 0.320382 -6.651411 -2.282341

H 0.467703 -5.566070 -3.688558

H 1.103400 -5.060903 -2.107618

C -1.484671 -5.224938 -0.343200

H -1.236146 -6.275990 -0.161457

H -0.792563 -4.583237 0.210308

H -2.502164 -5.035872 0.013041

=== 1TS_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.138127

N 2.147119 0.000000 0.233298

N 0.071522 0.007927 -2.144418

N -2.109496 -0.009460 -0.286616

C 1.237478 -0.800112 2.448565

H 1.429223 -0.792671 3.531923

H 1.029942 -1.815977 2.120409

C 2.433532 -0.235965 1.708812

H 3.293667 -0.909716 1.813081

H 2.729976 0.721278 2.141589

S218

C 2.673205 -1.158077 -0.583282

H 3.759422 -1.224962 -0.415660

H 2.199836 -2.052564 -0.183526

C 2.421583 -1.055479 -2.094795

H 2.938448 -1.911733 -2.550775

H 2.921869 -0.175043 -2.511207

C 0.967807 -1.131862 -2.578375

H 0.505551 -2.048658 -2.216907

H 0.968531 -1.154979 -3.679227

C -1.345298 -0.242222 -2.637829

H -1.743965 0.709403 -2.993551

H -1.320942 -0.918208 -3.501960

C -2.234968 -0.814510 -1.551370

H -1.929903 -1.829155 -1.305209

H -3.281289 -0.825485 -1.892731

C -2.863428 -0.725675 0.807392

H -2.613574 -1.782289 0.725352

H -3.938297 -0.606795 0.605041

C -2.544200 -0.249556 2.224906

H -2.653101 0.835996 2.321538

H -3.306441 -0.678855 2.888857

C -1.183313 -0.727074 2.729822

H -1.059951 -1.780973 2.479538

H -1.129337 -0.619373 3.823128

C 0.090523 1.358062 2.778377

H 0.196806 1.241006 3.865413

H 0.935617 1.915833 2.386606

H -0.806324 1.933724 2.562044

C 2.896855 1.254571 -0.136966

H 3.962927 1.121587 0.092003

H 2.502123 2.097114 0.424761

H 2.796307 1.478294 -1.192814

C 0.534625 1.277397 -2.814599

H 1.553150 1.519023 -2.533094

H -0.101674 2.106013 -2.516298

H 0.489853 1.147066 -3.904223

C -2.732370 1.346296 -0.478126

H -2.214578 1.905577 -1.251189

H -2.658330 1.921432 0.441815

H -3.789474 1.226164 -0.751782

N 0.007989 1.942598 -0.002010

C 0.043181 3.137509 0.002827

S 0.096556 4.799820 0.001967

O -0.118834 -1.835376 0.260006

P -0.189901 -3.836798 -0.439231

C -0.243517 -5.052728 -1.938645

H -0.298059 -6.088439 -1.585521

H -1.120302 -4.833009 -2.552961

H 0.657904 -4.922980 -2.542828

C 1.229923 -4.580560 0.559329

H 1.044026 -5.643700 0.740044

H 2.168671 -4.475935 0.009860

H 1.313030 -4.060737 1.515053

C -1.698295 -4.419802 0.533112

H -1.662013 -5.505562 0.662755

H -1.705500 -3.939426 1.512670

H -2.614906 -4.159481 -0.002117

=== 1P_O (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.147743

N 2.143641 0.000000 0.196672

N 0.079537 -0.458234 -2.105654

N -2.089882 -0.466261 -0.179564

C 1.342035 -0.595750 2.482238

H 1.546218 -0.492480 3.559319

H 1.282354 -1.661382 2.244676

C 2.432684 0.076716 1.677367

H 3.409302 -0.380961 1.891463

H 2.510405 1.132463 1.942181

C 2.632691 -1.328790 -0.334738

S219

H 3.714093 -1.400451 -0.135402

H 2.122250 -2.112198 0.235164

C 2.384701 -1.567050 -1.829747

H 2.870561 -2.521407 -2.075224

H 2.901797 -0.821322 -2.442029

C 0.916275 -1.709844 -2.250131

H 0.448564 -2.484716 -1.633831

H 0.874389 -2.030722 -3.303398

C -1.340279 -0.760990 -2.523919

H -1.794362 0.177678 -2.847003

H -1.338351 -1.433531 -3.394228

C -2.128316 -1.368741 -1.383971

H -1.695821 -2.325199 -1.077026

H -3.169929 -1.545679 -1.694478

C -2.718904 -1.225197 0.964125

H -2.295686 -2.233792 0.943659

H -3.799389 -1.300489 0.765693

C -2.473938 -0.620925 2.344899

H -2.752110 0.437566 2.382424

H -3.147334 -1.125755 3.050737

C -1.044184 -0.851745 2.828781

H -0.773329 -1.894075 2.637548

H -0.973495 -0.669586 3.912543

C -0.099228 1.403427 2.676522

H 0.061698 1.404144 3.764217

H 0.626350 2.049719 2.190270

H -1.083423 1.811257 2.454275

C 2.885096 1.142201 -0.437314

H 3.943597 1.111535 -0.142112

H 2.432589 2.078662 -0.115393

H 2.828696 1.095756 -1.519082

C 0.567314 0.626146 -3.024391

H 1.626523 0.812466 -2.884599

H 0.028365 1.546425 -2.803865

H 0.401885 0.332600 -4.070643

C -2.890348 0.781092 -0.431256

H -2.450764 1.365565 -1.234994

H -2.881086 1.409388 0.457652

H -3.927291 0.513936 -0.681465

N -0.141102 1.953455 -0.256906

C -0.270931 3.129444 -0.431259

S -0.449520 4.769106 -0.676349

O 0.077218 -3.332677 0.669972

P 0.108415 -4.952221 0.972649

C -1.399359 -5.840740 0.313549

H -1.344498 -6.905709 0.557425

H -2.299400 -5.412628 0.759877

H -1.443686 -5.720222 -0.771182

C 1.584693 -5.801254 0.201042

H 1.554452 -6.873986 0.410207

H 1.569203 -5.642938 -0.878814

H 2.502294 -5.376860 0.614847

C 0.187752 -5.339344 2.798364

H 0.186318 -6.420600 2.955894

H 1.102903 -4.913841 3.216258

H -0.675365 -4.898065 3.301702

KTMC(AN) + PPh3

=== 3RC_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.123502

N 2.149153 0.000000 0.180105

N 0.085644 -0.111934 -2.138087

N -2.089902 -0.124816 -0.245845

C 1.293663 -0.725265 2.430047

H 1.487671 -0.692588 3.510304

H 1.143837 -1.763176 2.134289

C 2.443172 -0.104491 1.670178

H 3.358498 -0.690516 1.818101

H 2.651396 0.903143 2.036289

S220

C 2.649966 -1.257203 -0.526510

H 3.736686 -1.304817 -0.369383

H 2.190814 -2.110189 -0.027528

C 2.367520 -1.320835 -2.032100

H 2.803197 -2.267484 -2.379367

H 2.922816 -0.542049 -2.566933

C 0.901297 -1.356221 -2.477307

H 0.389782 -2.207777 -2.028329

H 0.872377 -1.470359 -3.570114

C -1.348257 -0.308663 -2.608903

H -1.730506 0.668031 -2.914116

H -1.350483 -0.945735 -3.501531

C -2.211218 -0.919025 -1.531446

H -1.900938 -1.943922 -1.315333

H -3.261908 -0.934105 -1.851432

C -2.780480 -0.938145 0.835672

H -2.435622 -1.968393 0.726250

H -3.856345 -0.913974 0.616447

C -2.519624 -0.465600 2.261171

H -2.747906 0.598175 2.395298

H -3.227411 -0.995120 2.911656

C -1.118505 -0.821866 2.742808

H -0.915715 -1.869504 2.510084

H -1.044372 -0.696725 3.831340

C -0.000949 1.362963 2.758552

H 0.113765 1.264842 3.844658

H 0.813794 1.970073 2.370886

H -0.944001 1.866645 2.550200

C 2.941038 1.185677 -0.309690

H 3.995263 1.055294 -0.035943

H 2.567763 2.096951 0.154040

H 2.883184 1.282657 -1.387472

C 0.615192 1.058528 -2.926355

H 1.664413 1.233326 -2.721094

H 0.047593 1.955394 -2.685405

H 0.506780 0.850476 -3.997811

C -2.795551 1.196551 -0.380387

H -2.369350 1.778518 -1.194382

H -2.704224 1.764790 0.543927

H -3.858822 1.025877 -0.586258

N -0.008155 2.114365 -0.098223

C -0.028939 3.279160 -0.166015

C -0.057502 4.732208 -0.253323

H 0.644895 5.085781 -1.016105

H 0.219816 5.181680 0.706561

H -1.061270 5.081361 -0.519583

O 0.003048 -1.640098 0.125605

P -1.111379 -4.683658 -0.975198

C -1.204649 -5.211537 0.839262

C -2.341980 -5.828308 -1.834256

C 0.562586 -5.345259 -1.560726

C -1.998313 -7.111649 -2.291015

C -2.959940 -7.914863 -2.915241

C -4.268218 -7.446582 -3.084299

C -4.616068 -6.168135 -2.632446

C -3.654492 -5.359558 -2.015838

H -0.988898 -7.485359 -2.162420

H -2.688535 -8.905357 -3.264685

H -5.010181 -8.073139 -3.566988

H -5.628530 -5.801837 -2.762482

H -3.927484 -4.365154 -1.673104

C 1.401379 -6.156672 -0.780409

C 2.625397 -6.607665 -1.293860

C 3.020603 -6.260900 -2.590530

C 2.185625 -5.459571 -3.379767

C 0.966950 -5.001171 -2.866452

H 1.100542 -6.452793 0.217867

H 3.259049 -7.244152 -0.685722

H 3.962435 -6.622973 -2.988650

H 2.474183 -5.209948 -4.395967

H 0.312096 -4.405951 -3.496890

C -2.221512 -6.055116 1.312788

S221

C -2.296879 -6.379534 2.673159

C -1.354981 -5.874094 3.574840

C -0.334496 -5.034650 3.111369

C -0.264452 -4.697129 1.755561

H -2.947559 -6.470364 0.624159

H -3.082975 -7.039620 3.022403

H -1.406976 -6.140635 4.624432

H 0.414432 -4.661479 3.803235

H 0.541801 -4.061472 1.402680

=== 3TS_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.131717

N 2.156204 0.000000 0.222884

N 0.083867 0.048348 -2.154086

N -2.089604 0.020478 -0.280446

C 1.247860 -0.796204 2.433508

H 1.434835 -0.801867 3.516893

H 1.044483 -1.806541 2.092429

C 2.442767 -0.224905 1.701348

H 3.304936 -0.894625 1.808561

H 2.736954 0.734607 2.132113

C 2.669789 -1.178609 -0.586686

H 3.756000 -1.243018 -0.425396

H 2.194558 -2.068583 -0.178436

C 2.403876 -1.090379 -2.094462

H 2.885347 -1.973921 -2.533581

H 2.928089 -0.236805 -2.538140

C 0.942298 -1.136470 -2.559712

H 0.455748 -2.016855 -2.148721

H 0.925218 -1.195335 -3.658497

C -1.340862 -0.160455 -2.646642

H -1.724224 0.807808 -2.975218

H -1.334548 -0.811967 -3.529154

C -2.228025 -0.750402 -1.571582

H -1.937016 -1.774753 -1.357736

H -3.276612 -0.742802 -1.901652

C -2.830597 -0.743408 0.796869

H -2.537534 -1.788566 0.697204

H -3.905582 -0.659194 0.582234

C -2.541531 -0.287955 2.225912

H -2.687575 0.791179 2.349114

H -3.296100 -0.754895 2.872113

C -1.174558 -0.742691 2.732463

H -1.038132 -1.798093 2.497595

H -1.118545 -0.625370 3.823876

C 0.087209 1.351772 2.782831

H 0.210492 1.232318 3.866821

H 0.930580 1.913962 2.389718

H -0.824984 1.915299 2.592360

C 2.935151 1.231191 -0.163981

H 3.999729 1.073027 0.051017

H 2.581762 2.086055 0.409011

H 2.830592 1.448984 -1.221006

C 0.589118 1.282216 -2.855904

H 1.623230 1.485616 -2.600832

H -0.018984 2.140141 -2.575592

H 0.523833 1.138450 -3.942156

C -2.724504 1.375264 -0.423801

H -2.232975 1.947946 -1.206721

H -2.641783 1.925873 0.511754

H -3.786648 1.261929 -0.676416

N 0.068078 2.279300 0.003045

C 0.076333 3.447651 -0.017224

C 0.087397 4.903946 -0.038573

H 0.864487 5.273344 -0.716132

H 0.285694 5.301926 0.962329

H -0.878781 5.292324 -0.377802

O -0.012638 -1.791697 0.141246

P -0.551999 -4.048676 -0.302029

C -0.937355 -4.706333 1.409194

S222

C -1.897829 -4.736665 -1.430812

C 1.048860 -4.853477 -0.860123

C -1.635383 -5.739929 -2.380563

C -2.669269 -6.226132 -3.190406

C -3.968091 -5.722202 -3.061086

C -4.237394 -4.729207 -2.110662

C -3.208368 -4.235246 -1.302729

H -0.642296 -6.159146 -2.481672

H -2.458250 -7.007558 -3.912318

H -4.765533 -6.105241 -3.688095

H -5.245968 -4.347035 -1.993947

H -3.437713 -3.480792 -0.557269

C 1.827117 -5.644712 0.002152

C 3.022118 -6.215538 -0.454326

C 3.447795 -6.010557 -1.770976

C 2.669692 -5.233963 -2.639739

C 1.479721 -4.654386 -2.187827

H 1.500285 -5.842435 1.015271

H 3.608236 -6.834014 0.216723

H 4.368534 -6.462737 -2.122603

H 2.980513 -5.093049 -3.669683

H 0.874276 -4.079955 -2.881192

C -2.085784 -5.479106 1.655174

C -2.349857 -5.952995 2.946204

C -1.473959 -5.667232 3.998966

C -0.324472 -4.903415 3.758515

C -0.059149 -4.420274 2.473046

H -2.763664 -5.730931 0.849154

H -3.233402 -6.556809 3.122297

H -1.678125 -6.044151 4.995006

H 0.368096 -4.694240 4.567073

H 0.843993 -3.848020 2.295196

=== 3P_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.068847

N 2.105385 0.000000 0.142906

N 0.034208 0.019129 -2.113794

N -2.062721 0.022853 -0.173779

C 1.265665 -0.766903 2.373481

H 1.459168 -0.755667 3.455646

H 1.085529 -1.795309 2.056125

C 2.427577 -0.154705 1.623091

H 3.331390 -0.765287 1.736919

H 2.661755 0.836584 2.016146

C 2.576810 -1.232781 -0.609410

H 3.661146 -1.330822 -0.451964

H 2.064936 -2.077597 -0.146834

C 2.292881 -1.229298 -2.115827

H 2.710491 -2.166200 -2.507780

H 2.855757 -0.438698 -2.623691

C 0.816718 -1.215539 -2.529978

H 0.310257 -2.068666 -2.075344

H 0.752250 -1.303644 -3.624438

C -1.412968 -0.133293 -2.558084

H -1.787236 0.858325 -2.820339

H -1.453082 -0.741694 -3.470048

C -2.254284 -0.746640 -1.460933

H -1.945699 -1.773923 -1.251969

H -3.316196 -0.743610 -1.744335

C -2.859456 -0.699231 0.892560

H -2.653243 -1.764659 0.768312

H -3.924245 -0.527233 0.680563

C -2.532203 -0.288409 2.324406

H -2.699237 0.780503 2.495214

H -3.250500 -0.796512 2.980694

C -1.136313 -0.728175 2.754858

H -1.004791 -1.786182 2.520179

H -1.010032 -0.590848 3.838012

C 0.075482 1.417094 2.572097

H 0.365177 1.428719 3.631044

S223

H 0.787856 2.000705 1.990399

H -0.898714 1.893096 2.469492

C 2.827405 1.239031 -0.324289

H 3.852666 1.237715 0.063661

H 2.293986 2.121695 0.029733

H 2.881656 1.277237 -1.405110

C 0.558008 1.254846 -2.801980

H 1.639969 1.290302 -2.772554

H 0.165452 2.144206 -2.307544

H 0.252833 1.248299 -3.854826

C -2.547948 1.442280 -0.296048

H -1.897452 2.021927 -0.949114

H -2.536011 1.915063 0.684642

H -3.574098 1.462286 -0.685192

N 0.258024 3.840956 -0.224582

C 0.269954 5.013306 -0.213879

C 0.295253 6.470974 -0.199913

H 0.498884 6.859997 -1.202082

H 1.077031 6.834594 0.476214

H -0.667596 6.873369 0.138733

O -0.214781 -2.758636 0.209785

P -0.239580 -4.420291 0.283316

C 0.761657 -5.051049 1.725551

C -1.973789 -5.065373 0.499650

C 0.465333 -5.184353 -1.266112

C -2.510492 -6.030318 -0.365087

C -3.813360 -6.501849 -0.158371

C -4.576023 -6.017245 0.908818

C -4.036646 -5.059972 1.778550

C -2.738720 -4.584541 1.576377

H -1.923904 -6.423123 -1.186153

H -4.225102 -7.250684 -0.825447

H -5.581284 -6.390161 1.069739

H -4.621798 -4.697736 2.615778

H -2.314672 -3.863703 2.266907

C 1.534512 -6.091687 -1.206112

C 2.038938 -6.652690 -2.386348

C 1.478722 -6.314475 -3.622949

C 0.406427 -5.413528 -3.684746

C -0.100126 -4.848478 -2.510434

H 1.969339 -6.369302 -0.252773

H 2.862134 -7.356897 -2.335817

H 1.866950 -6.757162 -4.533829

H -0.040444 -5.165261 -4.641996

H -0.946132 -4.170045 -2.562052

C 0.243760 -6.024773 2.593795

C 1.027979 -6.501111 3.653031

C 2.326177 -6.013797 3.843919

C 2.847688 -5.048295 2.972141

C 2.069036 -4.568416 1.916463

H -0.757655 -6.414497 2.452254

H 0.625114 -7.253755 4.321689

H 2.931093 -6.390161 4.661532

H 3.859421 -4.682510 3.109942

H 2.484091 -3.836001 1.233623

=== 5P_O (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.188072

N 2.190179 0.000000 0.233985

N 0.122488 0.526717 -2.165445

N -2.081501 0.546525 -0.204948

C 1.157380 -0.937045 2.395520

H 1.386982 -1.037079 3.468333

H 0.842768 -1.911648 2.020840

C 2.421822 -0.460593 1.668641

H 3.166797 -1.266163 1.679161

H 2.864587 0.378426 2.210161

C 2.630766 -1.052104 -0.768883

H 3.708140 -1.231089 -0.630967

H 2.092653 -1.965371 -0.510183

S224

C 2.381877 -0.720174 -2.255974

H 2.827253 -1.551183 -2.820201

H 2.963404 0.157198 -2.556509

C 0.926599 -0.609876 -2.758583

H 0.391059 -1.531114 -2.527056

H 0.948473 -0.494857 -3.854008

C -1.329306 0.495560 -2.618841

H -1.608976 1.516576 -2.889179

H -1.416770 -0.102751 -3.535004

C -2.313035 -0.045047 -1.572610

H -2.204956 -1.125015 -1.461044

H -3.339513 0.167815 -1.908942

C -2.960007 -0.148218 0.808930

H -2.920181 -1.216281 0.584930

H -3.996765 0.186893 0.652804

C -2.566364 0.078455 2.277655

H -2.561401 1.145134 2.527700

H -3.376679 -0.346643 2.885091

C -1.266982 -0.605011 2.736939

H -1.274866 -1.649728 2.418156

H -1.214972 -0.588868 3.836804

C 0.255168 1.337104 2.811565

H 0.426193 1.234665 3.892794

H 1.123351 1.814395 2.358101

H -0.600576 1.993204 2.653841

C 2.955743 1.280715 0.038901

H 3.999336 1.150516 0.353820

H 2.495633 2.084060 0.616000

H 2.951429 1.578257 -1.003900

C 0.695858 1.854645 -2.580283

H 1.773293 1.867483 -2.449142

H 0.277644 2.659317 -1.973687

H 0.484208 2.045107 -3.641321

C -2.330868 2.024328 -0.191805

H -1.621256 2.542671 -0.835754

H -2.204725 2.412722 0.818347

H -3.353723 2.245142 -0.528721

N 0.842919 4.318887 0.158142

C 1.023715 5.475630 0.220305

C 1.250508 6.914175 0.294860

H 2.078673 7.207655 -0.358278

H 1.496768 7.212480 1.318740

H 0.355670 7.462326 -0.017242

O -0.374636 -2.142046 -0.131321

P -0.671057 -3.772060 -0.301379

C 0.287015 -4.765198 0.951017

C -2.472490 -4.170598 -0.046585

C -0.177759 -4.368706 -1.995650

C -3.236127 -4.778996 -1.055313

C -4.581017 -5.090618 -0.818039

C -5.163193 -4.804938 0.421179

C -4.398327 -4.210828 1.434684

C -3.056594 -3.894829 1.204606

H -2.793790 -5.028636 -2.011598

H -5.165455 -5.565754 -1.597876

H -6.202334 -5.055738 0.603118

H -4.842484 -4.009425 2.403184

H -2.463078 -3.467991 2.006109

C 0.772777 -5.391632 -2.142610

C 1.115893 -5.843667 -3.423902

C 0.511903 -5.283056 -4.554324

C -0.441006 -4.264641 -4.408913

C -0.786208 -3.806006 -3.133910

H 1.236981 -5.843555 -1.274174

H 1.846721 -6.637262 -3.534473

H 0.773990 -5.642122 -5.543673

H -0.919251 -3.839659 -5.284786

H -1.538603 -3.030045 -3.029728

C -0.326528 -5.824571 1.639216

C 0.419741 -6.593372 2.540966

C 1.773577 -6.314087 2.754413

C 2.390150 -5.264568 2.059816

S225

C 1.651118 -4.492340 1.158430

H -1.371345 -6.058854 1.476476

H -0.057321 -7.410418 3.069914

H 2.348221 -6.914903 3.451000

H 3.443447 -5.056726 2.213304

H 2.142185 -3.697056 0.609400

KTMC(N3) + PPh3

=== 3RC_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.123317

N 2.144215 0.000000 0.172366

N 0.084500 -0.147710 -2.142324

N -2.099780 -0.149369 -0.242847

C 1.295424 -0.716156 2.426172

H 1.495808 -0.673606 3.506482

H 1.158724 -1.757215 2.134014

C 2.436092 -0.088046 1.658850

H 3.359151 -0.661048 1.815636

H 2.626035 0.926590 2.014623

C 2.658475 -1.243989 -0.525528

H 3.747330 -1.283097 -0.367338

H 2.203495 -2.105397 -0.034252

C 2.381899 -1.303885 -2.033987

H 2.849539 -2.230868 -2.393895

H 2.914379 -0.502198 -2.557579

C 0.915475 -1.370612 -2.481163

H 0.421812 -2.227934 -2.022282

H 0.889299 -1.493900 -3.574455

C -1.347666 -0.362715 -2.595633

H -1.743009 0.608340 -2.900865

H -1.354351 -1.005790 -3.485250

C -2.201166 -0.971227 -1.507452

H -1.860986 -1.979975 -1.267488

H -3.251371 -1.016911 -1.830806

C -2.796271 -0.932286 0.846734

H -2.466042 -1.968620 0.750150

H -3.874954 -0.896453 0.636605

C -2.515778 -0.449173 2.266618

H -2.720780 0.620710 2.384068

H -3.227315 -0.956487 2.931384

C -1.112312 -0.819152 2.737042

H -0.914563 -1.861724 2.479760

H -1.033429 -0.713627 3.828668

C 0.001159 1.367515 2.743255

H 0.131618 1.280138 3.830026

H 0.801441 1.974599 2.328875

H -0.941729 1.872428 2.541113

C 2.891047 1.209735 -0.320618

H 3.941254 1.136947 -0.008551

H 2.431244 2.105227 0.090140

H 2.857370 1.277696 -1.401316

C 0.586465 1.043364 -2.912447

H 1.648743 1.191071 -2.759264

H 0.067091 1.935312 -2.570548

H 0.407928 0.880570 -3.983534

C -2.794259 1.170800 -0.413986

H -2.320965 1.753293 -1.199705

H -2.742146 1.745985 0.508821

H -3.849028 1.001662 -0.668119

N 0.056302 1.951547 -0.166288

N -0.448363 2.997470 0.213461

N -0.889675 4.036286 0.539019

O -0.004225 -1.659365 0.129837

P -0.635020 -4.866500 -1.168794

C 0.605683 -5.369923 0.177659

C -2.095947 -6.027574 -0.848095

C 0.149838 -5.591947 -2.732343

C -2.287030 -7.242478 -1.524618

C -3.417044 -8.026940 -1.260400

S226

C -4.362156 -7.610315 -0.316023

C -4.179120 -6.399580 0.363374

C -3.056899 -5.609640 0.091359

H -1.560316 -7.578789 -2.255538

H -3.555108 -8.964228 -1.789865

H -5.234891 -8.221935 -0.112606

H -4.909034 -6.071356 1.096751

H -2.917426 -4.668293 0.617492

C 1.088676 -6.638006 -2.728926

C 1.624444 -7.111478 -3.933574

C 1.223182 -6.552185 -5.152795

C 0.282436 -5.515309 -5.166369

C -0.246744 -5.036267 -3.962566

H 1.405888 -7.079932 -1.790660

H 2.349636 -7.918888 -3.919055

H 1.638908 -6.922125 -6.084235

H -0.036718 -5.081812 -6.108971

H -0.977410 -4.231805 -3.977925

C 0.230242 -6.103103 1.314279

C 1.163300 -6.378882 2.324043

C 2.484223 -5.933660 2.209224

C 2.870793 -5.208282 1.074512

C 1.938356 -4.925372 0.070492

H -0.785118 -6.470046 1.414037

H 0.857486 -6.954246 3.192236

H 3.206827 -6.157932 2.986995

H 3.899218 -4.876592 0.965224

H 2.255936 -4.367845 -0.806322

=== 3TS_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.140876

N 2.163273 0.000000 0.193847

N 0.094548 -0.048973 -2.173921

N -2.095771 -0.044061 -0.287871

C 1.254009 -0.783108 2.432113

H 1.462953 -0.758720 3.512714

H 1.063278 -1.806990 2.128105

C 2.438837 -0.210605 1.674599

H 3.308741 -0.869390 1.796617

H 2.717786 0.758860 2.092512

C 2.705641 -1.160843 -0.607832

H 3.791552 -1.217287 -0.431689

H 2.221241 -2.051462 -0.214102

C 2.453666 -1.083760 -2.119419

H 2.974291 -1.945954 -2.559165

H 2.942228 -0.206255 -2.556301

C 0.996162 -1.192636 -2.584370

H 0.555442 -2.099013 -2.177583

H 0.982400 -1.248690 -3.684541

C -1.324235 -0.321091 -2.641179

H -1.737532 0.620186 -3.009342

H -1.306144 -1.013832 -3.492496

C -2.203161 -0.881452 -1.537019

H -1.883487 -1.883728 -1.265114

H -3.250244 -0.914161 -1.875026

C -2.862467 -0.737698 0.810049

H -2.648127 -1.802230 0.730004

H -3.935372 -0.599913 0.608794

C -2.535327 -0.259780 2.225083

H -2.635681 0.827504 2.314501

H -3.300208 -0.678301 2.892839

C -1.172771 -0.736053 2.731120

H -1.039970 -1.790092 2.483762

H -1.121912 -0.633516 3.825758

C 0.092699 1.354107 2.786179

H 0.244867 1.232927 3.867610

H 0.917450 1.919950 2.361670

H -0.819937 1.923111 2.621055

C 2.902393 1.255422 -0.189657

H 3.962240 1.149635 0.080498

S227

H 2.455332 2.104750 0.319647

H 2.831894 1.437993 -1.255920

C 0.539588 1.213340 -2.861201

H 1.569822 1.444422 -2.616505

H -0.071757 2.046076 -2.522962

H 0.450942 1.086431 -3.949154

C -2.730035 1.297639 -0.528916

H -2.176514 1.854539 -1.280112

H -2.735256 1.886407 0.386041

H -3.766474 1.156976 -0.865031

N 0.149075 2.019180 -0.082573

N -0.487200 2.967383 0.353836

N -1.055752 3.914305 0.765189

O 0.080096 -1.889639 0.064764

P -0.588261 -3.895158 0.338020

C 0.458248 -4.601577 1.734226

C -2.311837 -4.642190 0.626936

C 0.027700 -4.746415 -1.219890

C -2.903425 -5.553347 -0.264404

C -4.198626 -6.031571 -0.028123

C -4.915461 -5.611213 1.097257

C -4.330632 -4.708030 1.993711

C -3.040688 -4.222187 1.757778

H -2.359041 -5.905286 -1.131938

H -4.639772 -6.741327 -0.720175

H -5.917138 -5.986034 1.277490

H -4.875333 -4.385392 2.875034

H -2.597042 -3.530725 2.467858

C 1.111050 -5.639575 -1.205479

C 1.551949 -6.234054 -2.394813

C 0.912373 -5.951935 -3.606237

C -0.175215 -5.069598 -3.627121

C -0.611710 -4.466220 -2.443218

H 1.606196 -5.884611 -0.273911

H 2.387567 -6.925529 -2.368516

H 1.252014 -6.419279 -4.524242

H -0.684278 -4.854767 -4.561044

H -1.461365 -3.791324 -2.473662

C -0.086953 -5.438503 2.723049

C 0.719815 -5.927154 3.758092

C 2.077888 -5.597250 3.814184

C 2.631628 -4.776057 2.824500

C 1.827773 -4.277876 1.793694

H -1.131073 -5.722234 2.687497

H 0.285245 -6.574221 4.512732

H 2.700258 -5.981643 4.615021

H 3.687777 -4.527979 2.851260

H 2.270816 -3.651909 1.028358

=== 3P_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.152512

N 2.140734 0.000000 0.175885

N 0.122397 -0.582551 -2.076169

N -2.051172 -0.559633 -0.140145

C 1.373487 -0.515313 2.495734

H 1.581164 -0.352349 3.564506

H 1.361702 -1.593111 2.315309

C 2.423640 0.171440 1.649724

H 3.426462 -0.220096 1.883042

H 2.442051 1.244485 1.854823

C 2.640039 -1.357377 -0.265935

H 3.719329 -1.412203 -0.048988

H 2.120330 -2.104085 0.342182

C 2.412645 -1.694276 -1.741997

H 2.881403 -2.670774 -1.910055

H 2.951941 -1.000818 -2.393769

C 0.948473 -1.842362 -2.170221

H 0.473949 -2.591530 -1.530645

H 0.914230 -2.200143 -3.211202

C -1.297982 -0.886055 -2.482044

S228

H -1.750481 0.050106 -2.811220

H -1.300633 -1.566483 -3.344313

C -2.076282 -1.483256 -1.331798

H -1.632807 -2.428796 -1.010243

H -3.116810 -1.677132 -1.631804

C -2.649244 -1.333062 1.010671

H -2.179356 -2.317864 0.999067

H -3.723640 -1.456819 0.808462

C -2.436325 -0.717051 2.387468

H -2.764331 0.326877 2.426358

H -3.083570 -1.255924 3.092311

C -0.994907 -0.886494 2.860271

H -0.685009 -1.920422 2.679906

H -0.917284 -0.686149 3.939292

C -0.159454 1.411549 2.645474

H -0.009697 1.443719 3.733795

H 0.554040 2.069218 2.154248

H -1.155051 1.784192 2.410669

C 2.870971 1.111663 -0.522617

H 3.902784 1.174291 -0.147511

H 2.329653 2.042322 -0.344969

H 2.909191 0.940170 -1.593110

C 0.614543 0.474664 -3.022758

H 1.688698 0.598095 -2.945708

H 0.143196 1.419631 -2.759623

H 0.375472 0.189963 -4.055684

C -2.895416 0.652076 -0.404052

H -2.488249 1.223771 -1.234241

H -2.899662 1.302606 0.463486

H -3.925432 0.347558 -0.629100

N -0.081833 2.052178 -0.409126

N -0.833734 2.931091 0.023938

N -1.552165 3.782790 0.450043

O 0.090997 -3.483763 0.752335

P 0.550380 -5.059806 0.841027

C 1.366075 -5.421175 2.479941

C -0.900384 -6.211328 0.653208

C 1.754181 -5.513826 -0.515998

C -0.720166 -7.538816 0.232734

C -1.826594 -8.389374 0.128220

C -3.108122 -7.916391 0.440694

C -3.285902 -6.590904 0.857247

C -2.182563 -5.736712 0.966069

H 0.268218 -7.907523 -0.020187

H -1.688928 -9.414471 -0.198477

H -3.964001 -8.578507 0.357920

H -4.278984 -6.225089 1.096026

H -2.313383 -4.709360 1.285657

C 3.108623 -5.760837 -0.252216

C 3.989319 -6.017802 -1.311079

C 3.519474 -6.030721 -2.629817

C 2.163650 -5.794917 -2.893893

C 1.281511 -5.535579 -1.840489

H 3.478181 -5.765459 0.767279

H 5.035765 -6.212596 -1.102738

H 4.202064 -6.233496 -3.447501

H 1.794505 -5.819625 -3.914431

H 0.229549 -5.365482 -2.047183

C 0.961784 -6.503324 3.276195

C 1.576228 -6.720962 4.515971

C 2.590537 -5.865454 4.959305

C 2.994502 -4.784488 4.163598

C 2.382253 -4.558575 2.927692

H 0.174574 -7.169295 2.940540

H 1.258659 -7.554426 5.132576

H 3.064066 -6.038120 5.919557

H 3.779295 -4.120590 4.507608

H 2.692269 -3.716876 2.316137

=== 5RC_O (N3) ===

Fe 0.000000 0.000000 0.000000

S229

N 0.000000 0.000000 2.219536

N 2.242454 0.000000 0.231338

N 0.153068 -0.246694 -2.233704

N -2.173011 -0.255339 -0.354315

C 1.297480 -0.719413 2.485844

H 1.517874 -0.695283 3.563714

H 1.158118 -1.757034 2.182741

C 2.459995 -0.088727 1.725714

H 3.374974 -0.663318 1.927180

H 2.638025 0.926883 2.086605

C 2.743904 -1.248423 -0.458611

H 3.831394 -1.309246 -0.289813

H 2.270247 -2.098961 0.033943

C 2.486488 -1.322943 -1.975124

H 2.996469 -2.234181 -2.317975

H 3.001101 -0.506726 -2.494289

C 1.034719 -1.452421 -2.470567

H 0.551813 -2.301867 -1.984539

H 1.057293 -1.642938 -3.555588

C -1.265260 -0.528629 -2.676872

H -1.687885 0.415422 -3.028813

H -1.248659 -1.211011 -3.538313

C -2.144305 -1.127457 -1.584513

H -1.769983 -2.107727 -1.284714

H -3.167415 -1.246855 -1.972482

C -2.807032 -1.023305 0.781229

H -2.428754 -2.046275 0.721897

H -3.892105 -1.051060 0.599560

C -2.527324 -0.463623 2.183212

H -2.705385 0.617399 2.226450

H -3.273443 -0.905312 2.857017

C -1.147124 -0.829148 2.747730

H -0.926421 -1.870677 2.504317

H -1.153173 -0.730641 3.843715

C -0.005944 1.352514 2.858382

H 0.145551 1.258903 3.942813

H 0.780355 1.975507 2.435974

H -0.959265 1.848730 2.679932

C 2.966501 1.217634 -0.257529

H 4.018426 1.182848 0.058928

H 2.480389 2.106815 0.141032

H 2.933877 1.276575 -1.341061

C 0.639119 0.942823 -3.003687

H 1.686270 1.137338 -2.794039

H 0.069066 1.820784 -2.703709

H 0.525249 0.765425 -4.082460

C -2.932248 1.008232 -0.609244

H -2.442992 1.596140 -1.383918

H -2.973787 1.613422 0.295917

H -3.958962 0.774273 -0.924192

N 0.006427 1.945389 -0.188565

N -0.635755 2.895241 0.247437

N -1.211847 3.841570 0.629524

O 0.027259 -1.659558 0.155261

P -0.624481 -5.058374 -1.055328

C 0.560394 -5.440666 0.379188

C -2.010606 -6.321499 -0.791506

C 0.300790 -5.741606 -2.559111

C -1.967001 -7.638315 -1.278023

C -3.038360 -8.509888 -1.049241

C -4.158326 -8.077880 -0.327845

C -4.209758 -6.766432 0.159726

C -3.144208 -5.890870 -0.078892

H -1.105679 -7.983930 -1.839369

H -2.997085 -9.524846 -1.433127

H -4.986288 -8.756653 -0.151472

H -5.077941 -6.424902 0.715214

H -3.194706 -4.867622 0.285533

C 1.292142 -6.736362 -2.493742

C 1.927326 -7.179857 -3.660934

C 1.575166 -6.640935 -4.904142

C 0.584726 -5.654145 -4.979394

S230

C -0.044686 -5.205038 -3.812875

H 1.575141 -7.159940 -1.536081

H 2.691897 -7.947804 -3.598449

H 2.067953 -6.987178 -5.806708

H 0.304158 -5.236376 -5.941264

H -0.812344 -4.438372 -3.875470

C 0.110441 -6.041108 1.565891

C 0.980555 -6.210929 2.652056

C 2.311793 -5.789790 2.565734

C 2.770580 -5.193274 1.384246

C 1.899868 -5.013610 0.302595

H -0.913592 -6.389141 1.643659

H 0.619151 -6.685338 3.558610

H 2.987146 -5.934864 3.402930

H 3.807955 -4.883257 1.299616

H 2.273873 -4.569390 -0.614704

=== 5TS_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.249983

N 2.248442 0.000000 0.262820

N 0.126075 -0.011736 -2.258720

N -2.216092 -0.011663 -0.383384

C 1.244385 -0.808687 2.478147

H 1.474882 -0.860733 3.554813

H 1.027651 -1.806559 2.107869

C 2.457761 -0.229745 1.745954

H 3.317289 -0.898742 1.896623

H 2.730145 0.732876 2.184231

C 2.734996 -1.170153 -0.552927

H 3.823463 -1.267132 -0.405058

H 2.253312 -2.059354 -0.148324

C 2.469090 -1.081989 -2.070578

H 3.000427 -1.937536 -2.508621

H 2.965025 -0.203072 -2.495234

C 1.017883 -1.180465 -2.589127

H 0.534764 -2.062149 -2.168047

H 1.054583 -1.288963 -3.686246

C -1.299733 -0.249575 -2.718178

H -1.685062 0.710424 -3.068772

H -1.298368 -0.924973 -3.585521

C -2.232886 -0.823327 -1.648041

H -1.921376 -1.829340 -1.381840

H -3.253752 -0.862726 -2.061789

C -2.899180 -0.743684 0.741626

H -2.602704 -1.789387 0.664796

H -3.987768 -0.675621 0.586117

C -2.556061 -0.236396 2.155876

H -2.626285 0.856366 2.209088

H -3.346497 -0.608619 2.821476

C -1.220316 -0.735446 2.740837

H -1.087871 -1.787086 2.485520

H -1.253459 -0.649597 3.838496

C 0.099329 1.330859 2.920678

H 0.263179 1.198806 4.000519

H 0.916679 1.911059 2.496960

H -0.818016 1.898581 2.771989

C 2.976865 1.254613 -0.111569

H 4.039380 1.174289 0.160887

H 2.516454 2.099788 0.396830

H 2.904617 1.437611 -1.179524

C 0.614267 1.240579 -2.921687

H 1.654545 1.429053 -2.673024

H 0.032746 2.085802 -2.557788

H 0.523551 1.153538 -4.014311

C -2.866325 1.316288 -0.596726

H -2.315776 1.895392 -1.335553

H -2.873719 1.888272 0.329916

H -3.903540 1.178626 -0.936727

N 0.011940 2.037065 -0.019138

N -0.521113 3.041311 0.425945

S231

N -1.021290 4.021319 0.844288

O -0.173051 -1.838722 0.145109

P -0.004836 -4.078546 0.039199

C -0.525725 -4.729408 1.724551

C -1.257574 -4.785438 -1.176134

C 1.616036 -4.969226 -0.348000

C -0.889281 -5.688371 -2.188538

C -1.847873 -6.166720 -3.090240

C -3.181838 -5.757898 -2.989792

C -3.558180 -4.866619 -1.977617

C -2.603125 -4.379873 -1.079179

H 0.133492 -6.034142 -2.271752

H -1.550128 -6.867955 -3.862658

H -3.922109 -6.134531 -3.687290

H -4.593173 -4.554632 -1.883329

H -2.913519 -3.700469 -0.293368

C 2.234200 -5.844697 0.561030

C 3.458299 -6.444284 0.239174

C 4.074895 -6.182904 -0.988980

C 3.461157 -5.316924 -1.902663

C 2.243425 -4.708387 -1.582440

H 1.764481 -6.074242 1.509465

H 3.921581 -7.124014 0.946583

H 5.020972 -6.652716 -1.235036

H 3.926922 -5.118589 -2.862515

H 1.773876 -4.046824 -2.302790

C -1.671052 -5.523258 1.902647

C -2.029573 -5.967954 3.181432

C -1.247504 -5.635420 4.292284

C -0.096106 -4.857082 4.120609

C 0.260882 -4.403876 2.846639

H -2.278332 -5.810070 1.053356

H -2.914484 -6.583634 3.303374

H -1.526264 -5.985218 5.280364

H 0.525027 -4.606808 4.974356

H 1.163824 -3.815194 2.728337

=== 5P_O (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.286931

N 2.252823 0.000000 0.329770

N 0.238839 -1.030028 -2.015616

N -2.030914 -1.042991 -0.079437

C 1.390755 -0.429548 2.649061

H 1.588134 -0.220687 3.713762

H 1.430583 -1.511862 2.500528

C 2.443183 0.264101 1.796833

H 3.447128 -0.061806 2.112090

H 2.402161 1.346011 1.944315

C 2.828340 -1.347511 -0.023004

H 3.907403 -1.332709 0.209344

H 2.350749 -2.089751 0.623510

C 2.644437 -1.790622 -1.482116

H 3.246385 -2.702959 -1.594675

H 3.087192 -1.069804 -2.177759

C 1.217620 -2.170790 -1.903443

H 0.818088 -2.873359 -1.165225

H 1.261572 -2.683327 -2.880806

C -1.125518 -1.560945 -2.359143

H -1.688616 -0.744776 -2.820666

H -1.041764 -2.358126 -3.115920

C -1.862048 -2.094032 -1.138878

H -1.302020 -2.915201 -0.683266

H -2.846723 -2.481980 -1.449655

C -2.538498 -1.710063 1.171055

H -1.962759 -2.631738 1.291861

H -3.595099 -1.981922 1.011686

C -2.396914 -0.882433 2.452024

H -2.775681 0.138059 2.320354

H -3.047832 -1.338906 3.209938

C -0.972305 -0.890924 3.013178

S232

H -0.579864 -1.910403 2.950419

H -0.982120 -0.595344 4.075994

C -0.241325 1.426018 2.675625

H -0.066580 1.565127 3.753463

H 0.409609 2.096747 2.113261

H -1.272151 1.701294 2.449196

C 2.927211 1.101718 -0.427463

H 3.990426 1.168182 -0.150869

H 2.424312 2.043204 -0.207238

H 2.856657 0.933471 -1.498492

C 0.638347 -0.063653 -3.087258

H 1.645851 0.306676 -2.916374

H -0.036815 0.792117 -3.063092

H 0.603510 -0.544256 -4.076482

C -3.002150 0.010162 -0.517673

H -2.624810 0.541371 -1.390219

H -3.140964 0.742444 0.277876

H -3.977673 -0.440283 -0.757123

N -0.261743 1.838181 -0.587428

N -0.979268 2.808563 -0.380189

N -1.645195 3.755541 -0.207187

O 0.436117 -3.555362 1.148794

P 0.872909 -5.064250 1.643526

C 0.712179 -5.248362 3.492583

C -0.196887 -6.370117 0.855289

C 2.631039 -5.472837 1.165820

C 0.275222 -7.678909 0.671168

C -0.567514 -8.648186 0.115749

C -1.874697 -8.311799 -0.257004

C -2.342350 -7.004255 -0.077012

C -1.505332 -6.031822 0.479969

H 1.290449 -7.941948 0.949136

H -0.202954 -9.659401 -0.027291

H -2.525905 -9.065721 -0.685679

H -3.354445 -6.744487 -0.368887

H -1.860694 -5.017257 0.622051

C 3.630388 -5.703338 2.121941

C 4.945784 -5.953846 1.708833

C 5.263623 -5.977294 0.347027

C 4.263568 -5.754777 -0.610078

C 2.950133 -5.501647 -0.203552

H 3.391553 -5.693756 3.179340

H 5.716281 -6.133879 2.450557

H 6.282598 -6.174509 0.031031

H 4.505781 -5.786388 -1.667044

H 2.175224 -5.339264 -0.946629

C -0.035659 -6.290577 4.059118

C -0.168273 -6.375022 5.450933

C 0.442816 -5.423611 6.275505

C 1.189845 -4.382288 5.709943

C 1.321844 -4.290502 4.321043

H -0.515045 -7.029022 3.426546

H -0.748829 -7.181298 5.886592

H 0.338755 -5.492123 7.353496

H 1.666674 -3.646606 6.349277

H 1.896356 -3.479891 3.885150

KTMC(SR) + PPh3

=== 3RC_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.164063

N 2.120316 0.000000 0.178092

N 0.136149 -0.205512 -2.159726

N -2.087002 -0.097623 -0.258421

C 1.296789 -0.724951 2.431212

H 1.513488 -0.709448 3.509128

H 1.160585 -1.759514 2.117261

C 2.416524 -0.057321 1.665429

H 3.364490 -0.587642 1.824956

H 2.559529 0.968329 2.009991

S233

C 2.637100 -1.276943 -0.467083

H 3.723084 -1.311391 -0.291505

H 2.166865 -2.105695 0.062646

C 2.381901 -1.422323 -1.972126

H 2.830430 -2.382378 -2.262284

H 2.944850 -0.668107 -2.533280

C 0.919947 -1.475419 -2.434531

H 0.402478 -2.298649 -1.940646

H 0.899888 -1.647093 -3.521702

C -1.300386 -0.367214 -2.609966

H -1.645588 0.618801 -2.926013

H -1.333172 -1.019086 -3.493561

C -2.192320 -0.925107 -1.524660

H -1.889123 -1.941763 -1.274521

H -3.236859 -0.941829 -1.868089

C -2.785646 -0.891195 0.826849

H -2.452401 -1.925624 0.722218

H -3.863343 -0.855437 0.613982

C -2.514254 -0.439756 2.259508

H -2.712963 0.627915 2.396735

H -3.237634 -0.959506 2.901723

C -1.119634 -0.834306 2.741700

H -0.924453 -1.871811 2.463713

H -1.058760 -0.756158 3.836931

C 0.020672 1.328438 2.870563

H 0.260840 1.168097 3.930563

H 0.740061 2.001418 2.415028

H -0.954844 1.802316 2.800737

C 2.869491 1.192143 -0.354022

H 3.930368 1.108054 -0.083164

H 2.451418 2.102577 0.074008

H 2.791729 1.250747 -1.432738

C 0.690649 0.912693 -3.008755

H 1.769498 0.976610 -2.919910

H 0.251225 1.854912 -2.686491

H 0.451311 0.713444 -4.061703

C -2.767504 1.256529 -0.460013

H -3.808845 1.168136 -0.120480

H -2.792301 1.457401 -1.531760

S -0.214155 2.358664 -0.172001

C -2.060848 2.415908 0.224688

O -0.032731 -1.668595 0.138967

H -2.451874 3.362292 -0.159297

H -2.208805 2.413283 1.306246

P -0.638958 -5.325777 -1.074332

C -0.781325 -5.267643 0.820250

C -2.330427 -6.013286 -1.594390

C 0.514284 -6.806031 -1.326909

C -2.575775 -7.374084 -1.837635

C -3.843629 -7.801473 -2.252931

C -4.880836 -6.877819 -2.422558

C -4.646219 -5.518797 -2.181325

C -3.376744 -5.090191 -1.778141

H -1.781698 -8.100787 -1.710329

H -4.019557 -8.855763 -2.441289

H -5.861762 -7.212691 -2.743607

H -5.446111 -4.796940 -2.315068

H -3.198573 -4.032153 -1.603224

C 0.656148 -7.848437 -0.394440

C 1.520357 -8.918257 -0.657430

C 2.246101 -8.959822 -1.854110

C 2.109577 -7.925898 -2.787823

C 1.250918 -6.852537 -2.523308

H 0.098725 -7.825065 0.535841

H 1.622536 -9.718643 0.068619

H 2.913653 -9.791025 -2.056457

H 2.670275 -7.953634 -3.716708

H 1.151987 -6.049309 -3.247905

C -1.999387 -5.402338 1.504559

C -2.049383 -5.271501 2.900780

C -0.883140 -5.013334 3.629148

C 0.338811 -4.882115 2.953088

S234

C 0.387153 -4.999809 1.560097

H -2.908026 -5.627203 0.956691

H -2.997020 -5.393788 3.416673

H -0.920656 -4.931795 4.710881

H 1.253313 -4.707130 3.512580

H 1.339817 -4.905415 1.046769

=== 3TS_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.179717

N 2.119936 0.000000 0.196311

N 0.102707 -0.106274 -2.197165

N -2.100627 0.005408 -0.283048

C 1.260912 -0.779409 2.432410

H 1.485533 -0.798475 3.509899

H 1.080524 -1.795285 2.092219

C 2.417463 -0.152834 1.678368

H 3.328498 -0.751659 1.810549

H 2.631165 0.841811 2.073490

C 2.655854 -1.205146 -0.545060

H 3.743530 -1.246493 -0.373342

H 2.193731 -2.076486 -0.086434

C 2.401043 -1.233839 -2.057418

H 2.890059 -2.145001 -2.428098

H 2.923483 -0.408617 -2.553279

C 0.939335 -1.318776 -2.516867

H 0.454814 -2.158863 -2.030522

H 0.921845 -1.470710 -3.607944

C -1.330957 -0.320770 -2.643843

H -1.690765 0.635831 -3.027108

H -1.349425 -1.024067 -3.488059

C -2.241024 -0.827211 -1.539200

H -1.967673 -1.841877 -1.257852

H -3.285547 -0.810180 -1.886025

C -2.848545 -0.723039 0.809589

H -2.598051 -1.776904 0.700403

H -3.924498 -0.602890 0.615140

C -2.534664 -0.292403 2.243544

H -2.663001 0.785338 2.380980

H -3.292032 -0.761103 2.887428

C -1.167658 -0.766421 2.741183

H -1.022352 -1.805270 2.450008

H -1.123501 -0.699964 3.839218

C 0.082829 1.321139 2.892833

H 0.275490 1.141871 3.960589

H 0.859250 1.947448 2.465501

H -0.853890 1.861747 2.786627

C 2.848387 1.237376 -0.258147

H 3.922554 1.128667 -0.053161

H 2.457254 2.104612 0.271740

H 2.708607 1.400708 -1.320582

C 0.610298 1.065643 -2.998569

H 1.671184 1.222863 -2.832472

H 0.083293 1.965823 -2.691345

H 0.456516 0.864087 -4.068028

C -2.710504 1.385806 -0.514163

H -3.775962 1.337832 -0.244924

H -2.656684 1.596907 -1.582916

S -0.149719 2.402296 -0.095301

C -2.005347 2.514883 0.218811

O -0.230274 -1.903833 0.112176

H -2.356974 3.475325 -0.169041

H -2.204499 2.503100 1.293161

P 0.230910 -4.012238 0.348841

C -1.461156 -4.825533 0.456926

C 1.064613 -4.826326 -1.132360

C 1.149655 -4.686880 1.861686

C 2.303443 -5.481606 -1.026498

C 2.922341 -6.009652 -2.166451

C 2.313270 -5.894641 -3.420903

C 1.074829 -5.249782 -3.533035

S235

C 0.455599 -4.715349 -2.398736

H 2.779690 -5.599771 -0.060813

H 3.874196 -6.521242 -2.068733

H 2.793383 -6.309185 -4.300745

H 0.588758 -5.168643 -4.499883

H -0.508289 -4.226524 -2.498780

C 0.557397 -5.603329 2.747554

C 1.256870 -6.045183 3.877325

C 2.552090 -5.582968 4.134486

C 3.150642 -4.672674 3.255004

C 2.452609 -4.222389 2.129369

H -0.439814 -5.981415 2.558383

H 0.790094 -6.757512 4.549579

H 3.091425 -5.930080 5.009184

H 4.157885 -4.315375 3.443353

H 2.930962 -3.517735 1.456571

C -1.847784 -5.882946 -0.383660

C -3.118492 -6.458552 -0.257050

C -4.011586 -5.996201 0.714880

C -3.626316 -4.956189 1.569580

C -2.361442 -4.373542 1.440145

H -1.164076 -6.270978 -1.128091

H -3.401855 -7.275358 -0.912515

H -4.993335 -6.446910 0.812576

H -4.305955 -4.603075 2.338303

H -2.070574 -3.581896 2.120543

=== 3P_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.229103

N 2.108505 0.000000 0.212452

N 0.159532 -0.719413 -2.107798

N -2.045479 -0.492006 -0.162739

C 1.360145 -0.553437 2.530980

H 1.596346 -0.429233 3.600676

H 1.330892 -1.623803 2.312596

C 2.400228 0.158512 1.687306

H 3.407580 -0.224477 1.908712

H 2.405602 1.227807 1.908207

C 2.623301 -1.366155 -0.207517

H 3.698305 -1.403448 0.032965

H 2.104875 -2.104869 0.411802

C 2.437115 -1.762366 -1.675272

H 2.945524 -2.729205 -1.791730

H 2.966812 -1.075238 -2.343999

C 0.985940 -1.975233 -2.121151

H 0.512847 -2.692211 -1.442391

H 0.976405 -2.397281 -3.141616

C -1.265737 -1.012601 -2.485824

H -1.686312 -0.087654 -2.884860

H -1.296412 -1.758420 -3.295460

C -2.066378 -1.497625 -1.299191

H -1.640837 -2.425519 -0.908651

H -3.106146 -1.699199 -1.599199

C -2.647059 -1.230373 1.016326

H -2.180187 -2.219223 1.027178

H -3.720526 -1.359889 0.808986

C -2.451005 -0.608832 2.396389

H -2.734403 0.448320 2.411801

H -3.144657 -1.113185 3.082292

C -1.035376 -0.835437 2.927085

H -0.763033 -1.883991 2.774971

H -0.988768 -0.622741 4.006822

C -0.093200 1.410731 2.741931

H 0.237961 1.443309 3.790589

H 0.494027 2.089245 2.128200

H -1.123790 1.753609 2.689303

C 2.829110 1.105307 -0.497958

H 3.900736 1.083962 -0.251362

H 2.395579 2.057755 -0.191772

H 2.714557 1.011821 -1.572268

S236

C 0.663683 0.266528 -3.123640

H 1.736853 0.406737 -3.038884

H 0.169297 1.223200 -2.950723

H 0.450505 -0.102364 -4.137614

C -2.894267 0.727985 -0.526233

H -3.916807 0.550783 -0.159661

H -2.945567 0.778145 -1.616141

S -0.533128 2.287745 -0.508108

C -2.354659 2.062546 -0.022390

O 0.038608 -3.494397 0.753478

H -2.930367 2.870847 -0.481710

H -2.457695 2.162749 1.060904

P 0.315565 -5.068544 1.154412

C -1.151849 -6.140291 0.740945

C 1.767099 -5.793937 0.229247

C 0.665011 -5.261318 2.977565

C 2.823819 -6.440283 0.886621

C 3.885749 -6.971142 0.142219

C 3.892384 -6.860756 -1.252157

C 2.833146 -6.220704 -1.910753

C 1.771927 -5.687045 -1.173683

H 2.825558 -6.533534 1.966729

H 4.703053 -7.468022 0.653696

H 4.718513 -7.270632 -1.824445

H 2.833030 -6.143302 -2.992990

H 0.947436 -5.200373 -1.685776

C -0.130599 -6.081995 3.790453

C 0.136741 -6.171099 5.163160

C 1.193017 -5.444734 5.723591

C 1.987844 -4.623957 4.911528

C 1.724210 -4.528844 3.542206

H -0.951006 -6.647548 3.364211

H -0.481160 -6.804973 5.789957

H 1.398707 -5.518658 6.786463

H 2.809483 -4.063515 5.344151

H 2.343286 -3.893678 2.915869

C -0.990445 -7.504259 0.451101

C -2.112699 -8.289445 0.167981

C -3.391433 -7.717905 0.174635

C -3.550526 -6.356647 0.462639

C -2.431512 -5.565675 0.745299

H -0.000257 -7.952030 0.440760

H -1.987577 -9.341949 -0.059967

H -4.260426 -8.331392 -0.042804

H -4.541494 -5.913112 0.466381

H -2.548189 -4.509038 0.961999

=== 5RC_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.251000

N 2.211976 0.000000 0.239727

N 0.197172 -0.245840 -2.273963

N -2.133029 -0.068992 -0.374379

C 1.285796 -0.743414 2.489080

H 1.519503 -0.755549 3.564563

H 1.133594 -1.770332 2.156658

C 2.442374 -0.094094 1.734588

H 3.366176 -0.658436 1.923068

H 2.608511 0.920753 2.101398

C 2.712968 -1.263622 -0.432975

H 3.796570 -1.331016 -0.243299

H 2.222176 -2.098508 0.068746

C 2.483786 -1.370418 -1.950528

H 2.986289 -2.298396 -2.257526

H 3.025627 -0.574554 -2.473884

C 1.040399 -1.483738 -2.472361

H 0.528179 -2.306184 -1.972928

H 1.076828 -1.702076 -3.551699

C -1.232966 -0.477443 -2.710565

H -1.588895 0.462995 -3.137267

H -1.253464 -1.221612 -3.519244

S237

C -2.177141 -0.948751 -1.607202

H -1.920506 -1.956719 -1.286876

H -3.202573 -0.969123 -2.005065

C -2.848439 -0.803849 0.746025

H -2.599412 -1.861988 0.638658

H -3.927990 -0.702910 0.562391

C -2.534065 -0.366689 2.183389

H -2.677504 0.709530 2.321928

H -3.296996 -0.843460 2.813918

C -1.171521 -0.829221 2.719798

H -0.989140 -1.856876 2.397896

H -1.180090 -0.811665 3.820470

C 0.016534 1.311521 2.971416

H 0.180631 1.143104 4.045635

H 0.791915 1.961022 2.572719

H -0.932978 1.825243 2.835754

C 2.952517 1.202344 -0.265988

H 4.023704 1.110693 -0.038136

H 2.553840 2.099698 0.207159

H 2.830582 1.302176 -1.340055

C 0.729989 0.886032 -3.101838

H 1.790579 1.035371 -2.919122

H 0.206786 1.802965 -2.834271

H 0.594858 0.665996 -4.170487

C -2.751879 1.289073 -0.652939

H -3.825528 1.240092 -0.419151

H -2.658497 1.482700 -1.722727

S -0.199211 2.346672 -0.169249

C -2.076527 2.428435 0.096864

O -0.032084 -1.678497 0.123328

H -2.413777 3.390641 -0.298634

H -2.290510 2.413548 1.166916

P -2.824006 -4.736833 -0.395441

C -1.519613 -5.604006 0.674102

C -4.281846 -5.939691 -0.350199

C -2.158440 -5.010372 -2.154999

C -4.329930 -7.119791 -1.111902

C -5.439986 -7.968326 -1.027724

C -6.509094 -7.647838 -0.181112

C -6.467972 -6.474068 0.579980

C -5.360193 -5.621551 0.492838

H -3.507303 -7.374533 -1.771919

H -5.469814 -8.876926 -1.620643

H -7.368465 -8.307270 -0.117943

H -7.295338 -6.220324 1.234842

H -5.334792 -4.706466 1.077170

C -1.012547 -5.765633 -2.455073

C -0.585211 -5.910013 -3.782849

C -1.300241 -5.309593 -4.825013

C -2.447855 -4.558958 -4.536331

C -2.870369 -4.406872 -3.210249

H -0.454573 -6.244612 -1.658089

H 0.297027 -6.504064 -4.000980

H -0.973918 -5.433238 -5.852564

H -3.017674 -4.104437 -5.341112

H -3.768778 -3.834231 -2.995002

C -1.768484 -6.803157 1.359604

C -0.785212 -7.360481 2.188725

C 0.455457 -6.731329 2.335442

C 0.708299 -5.532741 1.655573

C -0.274074 -4.965222 0.835916

H -2.721520 -7.307240 1.246728

H -0.988681 -8.289742 2.711292

H 1.217145 -7.169565 2.972208

H 1.674014 -5.045101 1.759653

H -0.076006 -4.031799 0.315883

=== 5TS_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.267493

N 2.236284 0.000000 0.272797

S238

N 0.195765 -0.085036 -2.295704

N -2.173217 0.105913 -0.420445

C 1.242501 -0.812797 2.493962

H 1.476003 -0.860696 3.569838

H 1.038434 -1.817627 2.132906

C 2.445856 -0.213734 1.760767

H 3.320030 -0.861658 1.916648

H 2.693705 0.758825 2.190988

C 2.749781 -1.183284 -0.513796

H 3.833855 -1.267396 -0.329486

H 2.246914 -2.057397 -0.104057

C 2.524870 -1.145873 -2.037164

H 3.063756 -2.018435 -2.432845

H 3.030652 -0.281039 -2.479555

C 1.083879 -1.272223 -2.570455

H 0.606827 -2.138950 -2.118937

H 1.133394 -1.423814 -3.661680

C -1.230999 -0.321885 -2.748292

H -1.575619 0.608952 -3.203535

H -1.243483 -1.079644 -3.545010

C -2.221072 -0.755857 -1.658199

H -1.992579 -1.768008 -1.332771

H -3.234591 -0.744131 -2.090424

C -2.929949 -0.569359 0.698324

H -2.784208 -1.643119 0.578153

H -4.002092 -0.365983 0.552682

C -2.553833 -0.182468 2.143314

H -2.603886 0.900430 2.284516

H -3.355318 -0.591425 2.774853

C -1.231034 -0.748343 2.697419

H -1.104880 -1.779542 2.365706

H -1.274549 -0.744224 3.798598

C 0.087480 1.298737 3.002599

H 0.218909 1.107772 4.078869

H 0.910589 1.900060 2.625706

H -0.818589 1.880515 2.849355

C 2.955908 1.255262 -0.121015

H 4.031119 1.161636 0.090438

H 2.542426 2.097600 0.433043

H 2.820795 1.456484 -1.179630

C 0.702782 1.117181 -3.038912

H 1.744497 1.308263 -2.796309

H 0.131463 1.993577 -2.738197

H 0.623795 0.949799 -4.123452

C -2.694001 1.496799 -0.697836

H -3.781723 1.505316 -0.522854

H -2.534784 1.705313 -1.757384

S -0.123578 2.485833 -0.069901

C -2.004894 2.597428 0.104799

O -0.041382 -1.845012 0.092315

H -2.317815 3.570685 -0.283477

H -2.275890 2.567815 1.163085

P -0.746405 -3.935158 0.255536

C 0.268478 -4.675020 1.652594

C -2.493235 -4.626947 0.512207

C -0.138689 -4.770343 -1.312801

C -3.084566 -5.541402 -0.376004

C -4.396577 -5.982314 -0.161814

C -5.129436 -5.520146 0.936645

C -4.545141 -4.611453 1.827899

C -3.238096 -4.162050 1.614458

H -2.528350 -5.922519 -1.223647

H -4.839158 -6.694843 -0.850064

H -6.144426 -5.866117 1.099371

H -5.104100 -4.254882 2.686884

H -2.795793 -3.462421 2.317189

C 0.911908 -5.702036 -1.311573

C 1.336799 -6.285974 -2.511959

C 0.713873 -5.954082 -3.719622

C -0.340514 -5.031897 -3.726731

C -0.761401 -4.439475 -2.531998

H 1.392736 -5.984429 -0.382926

S239

H 2.146483 -7.007981 -2.497734

H 1.041496 -6.413124 -4.646161

H -0.835474 -4.777653 -4.658292

H -1.584781 -3.732317 -2.549384

C -0.310563 -5.485729 2.643966

C 0.475958 -5.999580 3.682335

C 1.845364 -5.719805 3.739150

C 2.430781 -4.921462 2.748771

C 1.647731 -4.397811 1.714872

H -1.365197 -5.728652 2.607412

H 0.016793 -6.626741 4.439196

H 2.451843 -6.124236 4.542317

H 3.494830 -4.710260 2.778244

H 2.113499 -3.787850 0.949971

=== 5P_O (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.261352

N 2.272600 0.000000 0.331965

N 0.274483 -0.957976 -2.022586

N -2.134628 -0.834503 -0.189134

C 1.372975 -0.491574 2.622188

H 1.560185 -0.333960 3.696770

H 1.386167 -1.568133 2.432782

C 2.447019 0.218990 1.810146

H 3.443953 -0.128514 2.124942

H 2.415184 1.295928 1.990950

C 2.834353 -1.353566 -0.030117

H 3.914183 -1.346532 0.198666

H 2.351209 -2.091169 0.617951

C 2.639953 -1.806888 -1.483002

H 3.209200 -2.741120 -1.584808

H 3.107877 -1.110253 -2.186635

C 1.198674 -2.140829 -1.894376

H 0.772651 -2.813446 -1.142692

H 1.219682 -2.667141 -2.864173

C -1.106910 -1.415626 -2.412537

H -1.595084 -0.569119 -2.899287

H -1.030788 -2.217618 -3.163738

C -1.936332 -1.902818 -1.232631

H -1.433298 -2.737966 -0.737235

H -2.908385 -2.266763 -1.604730

C -2.696059 -1.489824 1.045855

H -2.238955 -2.480725 1.119804

H -3.778413 -1.635640 0.900286

C -2.449246 -0.758618 2.370366

H -2.752861 0.290973 2.313562

H -3.115663 -1.216780 3.114636

C -1.016721 -0.912215 2.896548

H -0.678624 -1.936049 2.710006

H -0.996536 -0.735493 3.984696

C -0.198612 1.402603 2.755213

H -0.026288 1.445327 3.841685

H 0.470731 2.091461 2.243555

H -1.211855 1.733000 2.536323

C 2.974079 1.104957 -0.391841

H 4.035429 1.151872 -0.103053

H 2.488607 2.053357 -0.153761

H 2.916068 0.957308 -1.467394

C 0.740081 -0.005038 -3.083655

H 1.761699 0.314715 -2.897374

H 0.098809 0.877304 -3.064210

H 0.701416 -0.485529 -4.072952

C -3.041992 0.270762 -0.692751

H -4.077767 0.031009 -0.402825

H -3.006750 0.265013 -1.784435

S -0.863658 2.124209 -0.611044

C -2.675462 1.680103 -0.224829

O 0.384287 -3.558233 1.071558

H -3.305621 2.400428 -0.754453

H -2.852697 1.815809 0.845670

S240

P 0.419070 -5.135079 1.546234

C 1.350915 -5.347454 3.148034

C -1.293858 -5.826028 1.815283

C 1.265209 -6.211110 0.276444

C -1.791413 -6.877107 1.031984

C -3.098157 -7.339173 1.236146

C -3.905609 -6.754740 2.217906

C -3.408744 -5.703655 3.001048

C -2.106247 -5.237035 2.800346

H -1.170388 -7.336628 0.271374

H -3.480998 -8.153462 0.630342

H -4.915849 -7.116916 2.375540

H -4.032418 -5.254507 3.766997

H -1.720378 -4.428877 3.414116

C 2.134239 -7.243445 0.658906

C 2.749649 -8.032560 -0.320607

C 2.498099 -7.793960 -1.676583

C 1.629558 -6.763107 -2.058348

C 1.013427 -5.970818 -1.084372

H 2.337825 -7.430172 1.707463

H 3.423833 -8.828790 -0.023876

H 2.976233 -8.407541 -2.432686

H 1.433152 -6.578960 -3.109389

H 0.344414 -5.169608 -1.378699

C 0.964505 -6.298634 4.104075

C 1.714813 -6.448433 5.277427

C 2.847214 -5.654419 5.494104

C 3.232818 -4.705790 4.537781

C 2.486517 -4.550918 3.365164

H 0.085617 -6.913958 3.943669

H 1.414426 -7.182202 6.017608

H 3.427215 -5.774155 6.403027

H 4.113006 -4.093213 4.704321

H 2.782718 -3.818227 2.621777

KTMC(AN) + C6H8

=== 3RC_H (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.118701

N 2.138220 0.000000 0.183077

N 0.073279 -0.097899 -2.137484

N -2.096006 -0.110500 -0.250741

C 1.286480 -0.737409 2.430072

H 1.479996 -0.698843 3.510526

H 1.135334 -1.778433 2.143865

C 2.440571 -0.126543 1.669999

H 3.346425 -0.729838 1.804790

H 2.666755 0.872839 2.048195

C 2.644149 -1.241959 -0.543900

H 3.729248 -1.291438 -0.376800

H 2.178880 -2.105085 -0.067087

C 2.373835 -1.269615 -2.051296

H 2.821625 -2.202656 -2.417634

H 2.919178 -0.468907 -2.563706

C 0.910362 -1.320264 -2.499178

H 0.416117 -2.194538 -2.075333

H 0.883186 -1.410530 -3.594069

C -1.357407 -0.318293 -2.610643

H -1.753418 0.646929 -2.934064

H -1.348757 -0.972734 -3.490062

C -2.217280 -0.920600 -1.525568

H -1.901986 -1.941117 -1.303061

H -3.268549 -0.944752 -1.843441

C -2.805575 -0.896195 0.836192

H -2.486943 -1.935700 0.733805

H -3.881039 -0.848150 0.618716

C -2.527789 -0.423020 2.258872

H -2.731302 0.645991 2.388235

H -3.243830 -0.933456 2.915765

C -1.130195 -0.806945 2.732776

S241

H -0.943921 -1.854109 2.484759

H -1.050317 -0.697063 3.822546

C 0.015372 1.362450 2.758251

H 0.120976 1.255997 3.844462

H 0.843909 1.956064 2.378870

H -0.917628 1.881788 2.544345

C 2.922623 1.197952 -0.289107

H 3.981518 1.053991 -0.041718

H 2.563064 2.094985 0.211684

H 2.840670 1.327980 -1.361801

C 0.579528 1.092853 -2.910559

H 1.622785 1.291784 -2.694931

H -0.013377 1.972288 -2.665731

H 0.484070 0.889771 -3.984187

C -2.788340 1.216213 -0.411856

H -2.339804 1.787697 -1.221146

H -2.711088 1.789792 0.510657

H -3.848254 1.050169 -0.638536

N -0.006933 2.117820 -0.085338

C -0.013618 3.284294 -0.135957

C -0.023325 4.737968 -0.198920

H 0.669210 5.094191 -0.969776

H 0.279680 5.166709 0.762917

H -1.027345 5.105376 -0.439154

O -0.024458 -1.633364 0.104067

H 0.117650 -4.390472 0.010263

C 0.007263 -5.117953 -0.811902

C -1.245525 -4.812870 -1.602717

C -1.265081 -4.681923 -2.940292

C -0.036500 -4.835797 -3.808683

C 1.235133 -5.002521 -3.006413

C 1.254082 -5.129046 -1.669213

H -0.102980 -6.094489 -0.310752

H -2.176249 -4.753780 -1.039670

H -2.208856 -4.512370 -3.455939

H -0.167456 -5.706443 -4.473185

H 0.054928 -3.981212 -4.500975

H 2.162858 -5.067674 -3.571739

H 2.198488 -5.297266 -1.154439

=== 3TS_H (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.112607

N 2.139584 0.000000 0.202252

N 0.072605 -0.063736 -2.163438

N -2.112827 -0.065915 -0.282241

C 1.269964 -0.750845 2.440858

H 1.459297 -0.704315 3.522376

H 1.105623 -1.790392 2.169546

C 2.444602 -0.170270 1.684509

H 3.328987 -0.807002 1.807407

H 2.708065 0.811248 2.083713

C 2.658540 -1.206775 -0.568480

H 3.745685 -1.251146 -0.410059

H 2.208116 -2.087904 -0.116002

C 2.386761 -1.193054 -2.078678

H 2.878237 -2.089359 -2.481010

H 2.907737 -0.357207 -2.558217

C 0.926405 -1.265625 -2.539891

H 0.438809 -2.138135 -2.107896

H 0.908488 -1.351598 -3.635723

C -1.357154 -0.288778 -2.640859

H -1.747115 0.673944 -2.978663

H -1.348065 -0.949123 -3.516469

C -2.237946 -0.871259 -1.558027

H -1.931918 -1.886770 -1.315089

H -3.285810 -0.879373 -1.888853

C -2.832718 -0.835214 0.806790

H -2.528537 -1.878219 0.706736

H -3.909609 -0.769807 0.599214

C -2.538963 -0.359072 2.227068

S242

H -2.710869 0.716994 2.343250

H -3.272880 -0.837978 2.888017

C -1.156019 -0.773101 2.721385

H -0.996788 -1.827948 2.492724

H -1.091888 -0.650253 3.811383

C 0.040582 1.362209 2.752567

H 0.149448 1.256667 3.838936

H 0.875932 1.942945 2.368232

H -0.884126 1.897592 2.543593

C 2.909849 1.220780 -0.237207

H 3.976192 1.076510 -0.023532

H 2.556796 2.094185 0.307796

H 2.795923 1.397475 -1.300663

C 0.570835 1.140918 -2.922018

H 1.610139 1.351156 -2.695219

H -0.031803 2.010760 -2.668694

H 0.486280 0.954646 -3.999845

C -2.789417 1.266759 -0.450331

H -2.326430 1.833399 -1.255081

H -2.713158 1.841876 0.471434

H -3.849888 1.116229 -0.686975

N -0.008468 2.124711 -0.084186

C -0.010312 3.291486 -0.129015

C -0.016644 4.745952 -0.185682

H 0.828288 5.111734 -0.779214

H 0.059209 5.171625 0.820764

H -0.942660 5.109357 -0.644414

O -0.131534 -1.740663 -0.000642

H 0.221976 -2.959893 0.608426

C 0.428109 -4.169305 0.873669

C 0.033738 -4.441352 2.271465

C -1.075580 -5.152681 2.585519

C -1.959383 -5.774168 1.544512

C -1.464908 -5.595012 0.139657

C -0.350670 -4.882761 -0.157711

H 1.513963 -4.201458 0.708244

H 0.677973 -4.073994 3.066644

H -1.326892 -5.342046 3.625677

H -2.073311 -6.851827 1.758722

H -2.992808 -5.391754 1.638859

H -2.011173 -6.107937 -0.647240

H -0.003646 -4.823752 -1.185552

=== 3I_H (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.117355

N 2.138657 0.000000 0.214152

N 0.084631 -0.110106 -2.162062

N -2.099253 -0.115448 -0.285276

C 1.285858 -0.712228 2.479038

H 1.472246 -0.609512 3.557073

H 1.153082 -1.776813 2.284029

C 2.449951 -0.139139 1.699499

H 3.341003 -0.764875 1.830409

H 2.706271 0.852886 2.076960

C 2.675285 -1.214762 -0.538120

H 3.762154 -1.239280 -0.375060

H 2.243741 -2.100349 -0.074002

C 2.406959 -1.226772 -2.048435

H 2.903671 -2.127327 -2.434670

H 2.926106 -0.396276 -2.539599

C 0.947449 -1.316463 -2.511408

H 0.464854 -2.183413 -2.064294

H 0.932404 -1.420377 -3.605545

C -1.342040 -0.351911 -2.639346

H -1.742419 0.605094 -2.981670

H -1.325820 -1.016866 -3.511385

C -2.209770 -0.939791 -1.551152

H -1.882147 -1.944810 -1.295363

H -3.258331 -0.972168 -1.876930

C -2.805596 -0.892472 0.810837

S243

H -2.479505 -1.929541 0.720747

H -3.881955 -0.851839 0.595348

C -2.534137 -0.398465 2.229341

H -2.728729 0.674754 2.337156

H -3.263999 -0.886744 2.888000

C -1.147701 -0.781117 2.739627

H -0.968893 -1.840206 2.543523

H -1.087957 -0.633121 3.826420

C 0.009259 1.377531 2.728489

H 0.096935 1.296039 3.818624

H 0.846619 1.959337 2.349614

H -0.917416 1.896511 2.489123

C 2.895223 1.221337 -0.249888

H 3.966146 1.082512 -0.056878

H 2.551658 2.097003 0.297709

H 2.758049 1.390113 -1.311708

C 0.578655 1.081113 -2.944690

H 1.619151 1.297625 -2.727723

H -0.025915 1.955204 -2.708932

H 0.491033 0.873537 -4.018403

C -2.802263 1.201953 -0.465565

H -2.353412 1.768334 -1.278688

H -2.737272 1.788902 0.449981

H -3.860045 1.028601 -0.697557

N -0.015872 2.063130 -0.115919

C -0.024061 3.226882 -0.200218

C -0.034105 4.678740 -0.308087

H 0.670186 5.011417 -1.079113

H 0.253452 5.139596 0.643548

H -1.033788 5.037542 -0.577297

O -0.115397 -1.803535 0.008582

H 0.255865 -2.402820 0.693319

C 0.740073 -4.621903 1.462098

C 0.867999 -4.545664 2.882311

C -0.180123 -4.860630 3.710914

C -1.502380 -5.342288 3.177634

C -1.568092 -5.385194 1.674210

C -0.493223 -5.054533 0.887988

H 1.614516 -4.490358 0.830625

H 1.827882 -4.272778 3.313959

H -0.057285 -4.824964 4.789661

H -1.715171 -6.350636 3.584557

H -2.332928 -4.736045 3.588116

H -2.489182 -5.741578 1.222502

H -0.567641 -5.149244 -0.191611

=== 5I_H (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.256592

N 2.282526 0.000000 0.287822

N 0.136099 0.126953 -2.289949

N -2.210066 0.126000 -0.407318

C 1.217967 -0.854084 2.456944

H 1.442384 -0.968519 3.531094

H 0.971648 -1.833323 2.046676

C 2.462268 -0.285951 1.761429

H 3.300834 -0.983617 1.909130

H 2.753686 0.653084 2.240171

C 2.699495 -1.177088 -0.556327

H 3.781419 -1.345129 -0.413328

H 2.173113 -2.048725 -0.164686

C 2.431241 -1.055355 -2.072816

H 2.925156 -1.926423 -2.526594

H 2.963000 -0.189767 -2.484050

C 0.974538 -1.092399 -2.586992

H 0.452480 -1.938833 -2.137784

H 1.004347 -1.236251 -3.681240

C -1.291922 -0.067252 -2.749995

H -1.663353 0.911137 -3.068501

H -1.313033 -0.713734 -3.640703

C -2.226882 -0.659253 -1.688744

S244

H -1.903287 -1.666509 -1.425608

H -3.247714 -0.699330 -2.105473

C -2.903644 -0.642266 0.688375

H -2.603599 -1.684672 0.571568

H -3.992905 -0.568510 0.531834

C -2.561245 -0.187072 2.121700

H -2.605944 0.905868 2.211500

H -3.363898 -0.563332 2.770709

C -1.239548 -0.737441 2.694225

H -1.121618 -1.769326 2.359959

H -1.283463 -0.726733 3.796252

C 0.118060 1.285998 2.994282

H 0.239705 1.110586 4.074992

H 0.972039 1.858616 2.630599

H -0.780556 1.884374 2.837355

C 3.095853 1.201396 -0.062277

H 4.166638 1.022385 0.122351

H 2.769238 2.049024 0.541178

H 2.965347 1.461185 -1.110842

C 0.689367 1.327563 -2.981888

H 1.709200 1.524834 -2.657623

H 0.080554 2.199451 -2.737962

H 0.692404 1.189916 -4.074561

C -2.850238 1.457324 -0.581979

H -2.311021 2.046471 -1.324875

H -2.830278 2.004218 0.362074

H -3.898136 1.350094 -0.904296

N 0.103448 2.410984 0.043844

C 0.101514 3.577462 0.087189

C 0.098369 5.033909 0.141735

H 0.793327 5.446743 -0.596974

H 0.402111 5.381376 1.134705

H -0.903429 5.422719 -0.068900

O -0.278073 -1.924131 0.064357

H 0.220257 -2.755966 0.027855

=== 1RC_H (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.116709

N 2.134350 0.000000 0.183132

N 0.072255 -0.097227 -2.137253

N -2.095253 -0.113584 -0.251127

C 1.285391 -0.738605 2.428858

H 1.477773 -0.701699 3.509508

H 1.133644 -1.779297 2.141073

C 2.439410 -0.127360 1.669587

H 3.345297 -0.730826 1.802877

H 2.665914 0.871652 2.048496

C 2.641302 -1.241944 -0.544465

H 3.726009 -1.292782 -0.375664

H 2.174646 -2.105523 -0.068805

C 2.372867 -1.269282 -2.052332

H 2.821394 -2.201974 -2.418775

H 2.918506 -0.468311 -2.563763

C 0.909532 -1.319266 -2.500833

H 0.415746 -2.193301 -2.075820

H 0.881624 -1.409249 -3.595749

C -1.358017 -0.318683 -2.611187

H -1.755515 0.646308 -2.933356

H -1.348732 -0.971748 -3.491640

C -2.216728 -0.923081 -1.526496

H -1.900053 -1.943562 -1.304777

H -3.268038 -0.948312 -1.844087

C -2.804267 -0.900414 0.835883

H -2.483436 -1.939514 0.734785

H -3.879652 -0.854952 0.617803

C -2.527966 -0.425005 2.257936

H -2.732797 0.644000 2.385354

H -3.243514 -0.935226 2.915526

C -1.130219 -0.806246 2.732835

H -0.943105 -1.853918 2.487552

S245

H -1.050340 -0.693440 3.822254

C 0.015927 1.361967 2.757098

H 0.124087 1.254946 3.842989

H 0.842935 1.956655 2.376113

H -0.918106 1.880529 2.545682

C 2.917665 1.198701 -0.289304

H 3.977030 1.054810 -0.044089

H 2.558732 2.094999 0.213217

H 2.833511 1.330269 -1.361649

C 0.577894 1.093534 -2.910905

H 1.620676 1.294109 -2.694291

H -0.016429 1.972307 -2.667341

H 0.483699 0.889696 -3.984504

C -2.790825 1.211373 -0.411503

H -2.343214 1.785013 -1.219739

H -2.715861 1.784238 0.511663

H -3.850130 1.042733 -0.639139

N -0.009686 2.108907 -0.084167

C -0.021018 3.275376 -0.134701

C -0.036165 4.729032 -0.197486

H 0.598694 5.085038 -1.016594

H 0.335138 5.158546 0.739756

H -1.055118 5.095693 -0.364996

O -0.025174 -1.636548 0.104187

H 0.189890 -4.326667 0.087270

C 0.080928 -5.084798 -0.706996

C -1.185536 -4.824398 -1.491386

C -1.222518 -4.732138 -2.831989

C -0.001576 -4.889589 -3.710024

C 1.280939 -5.020540 -2.918872

C 1.317214 -5.108339 -1.578965

H -0.008934 -6.044572 -0.170708

H -2.110797 -4.765474 -0.919402

H -2.174873 -4.593767 -3.341009

H -0.127767 -5.776971 -4.352938

H 0.070383 -4.050103 -4.422814

H 2.202364 -5.093512 -3.493380

H 2.269355 -5.253888 -1.071531

=== 1TS_H (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.109663

N 2.138204 0.000000 0.196571

N 0.071287 -0.075399 -2.165552

N -2.110063 -0.074148 -0.284175

C 1.274118 -0.742929 2.439881

H 1.464044 -0.690774 3.521008

H 1.114493 -1.784085 2.172322

C 2.444372 -0.158901 1.679847

H 3.333491 -0.788277 1.806330

H 2.700187 0.827248 2.072485

C 2.656410 -1.212855 -0.565688

H 3.743374 -1.256961 -0.406152

H 2.202515 -2.089957 -0.108855

C 2.384876 -1.207084 -2.075900

H 2.874373 -2.106728 -2.473147

H 2.907258 -0.375089 -2.560706

C 0.924128 -1.280223 -2.535132

H 0.437492 -2.149580 -2.095843

H 0.904501 -1.373078 -3.630366

C -1.357285 -0.303643 -2.641918

H -1.750958 0.657531 -2.979886

H -1.348153 -0.965256 -3.516644

C -2.231375 -0.887313 -1.554998

H -1.914722 -1.898506 -1.305828

H -3.279940 -0.908233 -1.882939

C -2.830187 -0.841762 0.806734

H -2.526101 -1.884686 0.707281

H -3.906964 -0.775834 0.598856

C -2.536233 -0.365959 2.226915

H -2.709268 0.709822 2.344159

S246

H -3.269204 -0.846307 2.887862

C -1.152172 -0.778874 2.718619

H -0.989902 -1.832181 2.485454

H -1.086300 -0.658441 3.808750

C 0.032998 1.363034 2.749176

H 0.137732 1.257793 3.835959

H 0.867738 1.946842 2.368170

H -0.892622 1.895289 2.536511

C 2.909761 1.217208 -0.251071

H 3.975406 1.073482 -0.033611

H 2.556167 2.095101 0.286277

H 2.799055 1.385378 -1.316173

C 0.570132 1.125724 -2.928822

H 1.610795 1.333219 -2.705857

H -0.029198 1.998107 -2.675456

H 0.481876 0.937402 -4.006033

C -2.790074 1.255878 -0.458683

H -2.323485 1.823497 -1.260750

H -2.721934 1.831670 0.463398

H -3.848452 1.101748 -0.702348

N -0.003645 2.118552 -0.081819

C -0.014243 3.284669 -0.140466

C -0.030862 4.738263 -0.214318

H 0.781747 5.100249 -0.853586

H 0.092875 5.176785 0.781793

H -0.980327 5.091775 -0.630915

O -0.126655 -1.746835 0.009761

H 0.264134 -3.021899 0.687967

C 0.456433 -4.195348 0.954208

C 0.103410 -4.456574 2.369122

C -0.987417 -5.175951 2.724533

C -1.896489 -5.817398 1.718506

C -1.454495 -5.642049 0.296459

C -0.357979 -4.921879 -0.044940

H 1.537434 -4.261250 0.760875

H 0.766293 -4.071733 3.140422

H -1.205727 -5.355160 3.773899

H -1.988662 -6.895091 1.943854

H -2.931563 -5.448936 1.845571

H -2.024923 -6.163145 -0.467635

H -0.050145 -4.863828 -1.085186

=== 1I_H (AN) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.147812

N 2.169362 0.000000 0.201297

N 0.083627 -0.202492 -2.168554

N -2.121612 -0.205648 -0.262105

C 1.277934 -0.750473 2.432885

H 1.483646 -0.754378 3.514928

H 1.118087 -1.769221 2.082926

C 2.444356 -0.134332 1.684975

H 3.347118 -0.740767 1.842836

H 2.666048 0.862611 2.075588

C 2.679393 -1.235417 -0.514355

H 3.763826 -1.306616 -0.330773

H 2.162107 -2.079767 -0.058758

C 2.424410 -1.263664 -2.026844

H 2.938360 -2.159615 -2.402566

H 2.917851 -0.424793 -2.533119

C 0.961073 -1.402566 -2.465983

H 0.514779 -2.239650 -1.929125

H 0.926913 -1.583013 -3.552761

C -1.335189 -0.501277 -2.607609

H -1.776310 0.431301 -2.970015

H -1.322766 -1.194306 -3.460404

C -2.173903 -1.085192 -1.487273

H -1.763038 -2.048514 -1.188733

H -3.215803 -1.209929 -1.822113

C -2.829711 -0.925058 0.859654

H -2.540455 -1.977895 0.808392

S247

H -3.912844 -0.882993 0.666214

C -2.529165 -0.387676 2.260271

H -2.695484 0.694553 2.314162

H -3.264532 -0.830556 2.945370

C -1.139590 -0.760918 2.780118

H -0.962884 -1.824910 2.602962

H -1.093193 -0.608203 3.869565

C 0.048255 1.360762 2.770533

H 0.203982 1.281723 3.856183

H 0.854661 1.949473 2.338447

H -0.890583 1.883637 2.586564

C 2.933981 1.200904 -0.267777

H 4.007466 1.075781 -0.064063

H 2.578237 2.089938 0.253419

H 2.804493 1.351572 -1.335484

C 0.544769 0.967820 -2.983802

H 1.570183 1.230806 -2.741307

H -0.091366 1.829929 -2.782287

H 0.492987 0.731851 -4.056712

C -2.845085 1.080229 -0.516195

H -2.365098 1.635501 -1.319136

H -2.826216 1.697297 0.382470

H -3.891660 0.884970 -0.791285

N -0.038124 1.950867 -0.134747

C -0.057345 3.119170 -0.221177

C -0.082601 4.573499 -0.328297

H 0.683881 4.924116 -1.027935

H 0.105719 5.038173 0.645738

H -1.057673 4.919803 -0.688133

O 0.081758 -1.955674 0.093492

H -0.545753 -2.402658 0.691230

KTMC(TF) + C6H8

=== 3RC_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.132244

N 2.133283 0.000000 0.170790

N 0.090339 -0.131236 -2.136070

N -2.093684 -0.120322 -0.232673

C 1.298901 -0.709352 2.432998

H 1.504279 -0.660488 3.511674

H 1.166573 -1.753793 2.150258

C 2.431436 -0.076856 1.658499

H 3.361099 -0.639564 1.811817

H 2.611181 0.941399 2.007450

C 2.644366 -1.251433 -0.521061

H 3.733397 -1.285387 -0.368548

H 2.195662 -2.105167 -0.013389

C 2.359489 -1.337914 -2.025976

H 2.796722 -2.290171 -2.353315

H 2.909032 -0.561695 -2.569566

C 0.891408 -1.377787 -2.470862

H 0.385516 -2.231979 -2.021901

H 0.862627 -1.494125 -3.564295

C -1.349225 -0.294640 -2.593057

H -1.714911 0.696345 -2.867091

H -1.372738 -0.913358 -3.499122

C -2.218860 -0.904823 -1.518916

H -1.910881 -1.927964 -1.301437

H -3.269330 -0.914276 -1.841432

C -2.786306 -0.924159 0.845433

H -2.450590 -1.957766 0.737430

H -3.863893 -0.889831 0.632204

C -2.513179 -0.456917 2.271665

H -2.721322 0.610290 2.401558

H -3.224843 -0.975785 2.926793

C -1.110093 -0.825295 2.742285

H -0.910474 -1.868048 2.485948

H -1.033338 -0.721031 3.833679

C -0.005849 1.367441 2.757559

S248

H 0.094086 1.265174 3.845812

H 0.803412 1.973851 2.365988

H -0.934942 1.881299 2.525419

C 2.884353 1.206737 -0.328723

H 3.934503 1.125063 -0.020113

H 2.444879 2.105805 0.094522

H 2.854518 1.268309 -1.409659

C 0.630570 1.032134 -2.932534

H 1.684178 1.188157 -2.737561

H 0.076407 1.935372 -2.686985

H 0.512100 0.807505 -4.000909

C -2.772538 1.216495 -0.358009

H -2.334873 1.804128 -1.160223

H -2.656355 1.775719 0.568908

H -3.841897 1.063161 -0.552311

O 0.053889 1.970055 0.032182

O -0.021288 -1.645731 0.115598

C -0.248959 3.148899 -0.441891

O -0.824382 3.427933 -1.510607

C 0.133893 4.285099 0.523553

F 0.135523 5.515148 -0.072379

F -0.767142 4.316577 1.590494

F 1.402181 4.076965 1.078377

H 0.554730 -4.319683 0.043247

C 0.752508 -5.192256 -0.602102

C -0.256353 -5.230872 -1.726550

C 0.078412 -5.302851 -3.023658

C 1.506069 -5.362405 -3.514888

C 2.515412 -5.236458 -2.397244

C 2.179498 -5.161858 -1.100101

H 0.609594 -6.067103 0.055173

H -1.306391 -5.225573 -1.438308

H -0.699901 -5.351949 -3.782890

H 1.671476 -6.309255 -4.056352

H 1.680211 -4.582415 -4.275567

H 3.564927 -5.241728 -2.686005

H 2.960120 -5.108149 -0.342698

=== 3TS_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.126446

N 2.132984 0.000000 0.191221

N 0.086796 -0.098666 -2.153318

N -2.104477 -0.076244 -0.258532

C 1.283689 -0.721027 2.447376

H 1.484817 -0.659959 3.526961

H 1.143595 -1.768106 2.187519

C 2.435709 -0.116537 1.675186

H 3.347625 -0.710458 1.818535

H 2.647792 0.888532 2.043449

C 2.656446 -1.221247 -0.540294

H 3.747533 -1.247957 -0.397233

H 2.226554 -2.093121 -0.051521

C 2.366953 -1.270447 -2.048903

H 2.839620 -2.192078 -2.415992

H 2.896493 -0.461778 -2.563504

C 0.900474 -1.328772 -2.502652

H 0.399733 -2.181847 -2.048412

H 0.880332 -1.437734 -3.597372

C -1.350360 -0.264057 -2.618044

H -1.707839 0.725314 -2.908173

H -1.371863 -0.892891 -3.517656

C -2.240034 -0.854674 -1.546003

H -1.950104 -1.879997 -1.322092

H -3.288171 -0.838599 -1.878046

C -2.813432 -0.862203 0.819902

H -2.497893 -1.901158 0.714102

H -3.891616 -0.803179 0.612726

C -2.526255 -0.393063 2.244426

H -2.704051 0.680772 2.364444

H -3.254160 -0.885478 2.902505

S249

C -1.136595 -0.793684 2.731169

H -0.968150 -1.844142 2.490782

H -1.072040 -0.678989 3.822939

C 0.014562 1.366769 2.757767

H 0.112912 1.257044 3.845905

H 0.831446 1.964112 2.368314

H -0.906525 1.895342 2.528954

C 2.877333 1.226469 -0.275760

H 3.933414 1.135983 0.010729

H 2.442030 2.108579 0.185857

H 2.824802 1.330392 -1.352924

C 0.624868 1.076656 -2.935474

H 1.671032 1.251273 -2.714879

H 0.054151 1.970343 -2.694189

H 0.533406 0.857252 -4.007859

C -2.764643 1.268533 -0.388360

H -2.319324 1.846746 -1.193015

H -2.640960 1.830685 0.535961

H -3.836406 1.130585 -0.582978

O 0.059942 1.989448 0.046292

O -0.146036 -1.756176 0.015541

C -0.252452 3.161909 -0.432808

O -0.791770 3.448386 -1.519429

C 0.071595 4.295265 0.556807

F 0.042120 5.536154 -0.018737

F -0.853096 4.279532 1.605655

F 1.334540 4.121519 1.134909

H 0.240083 -2.888968 0.583905

C 0.498028 -4.115419 0.885523

C -0.137606 -4.426628 2.182411

C -1.278448 -5.146625 2.275264

C -1.961771 -5.745172 1.075856

C -1.187351 -5.572671 -0.202593

C -0.045990 -4.851566 -0.273346

H 1.594059 -4.083389 0.921382

H 0.343640 -4.062947 3.087516

H -1.716872 -5.353146 3.248306

H -2.147626 -6.817971 1.255019

H -2.976856 -5.320812 0.964563

H -1.562885 -6.089563 -1.081871

H 0.495998 -4.786474 -1.213221

=== 3I_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.132244

N 2.130849 0.000000 0.209070

N 0.105887 -0.160890 -2.143185

N -2.086306 -0.135413 -0.265783

C 1.297565 -0.680432 2.486315

H 1.493208 -0.566865 3.562846

H 1.196766 -1.749391 2.294989

C 2.439052 -0.079798 1.694202

H 3.356441 -0.662070 1.848249

H 2.639546 0.935779 2.039460

C 2.686578 -1.223819 -0.496371

H 3.777638 -1.216081 -0.351402

H 2.294608 -2.105200 0.010161

C 2.399715 -1.309760 -2.003281

H 2.881003 -2.235350 -2.349274

H 2.921376 -0.506711 -2.534902

C 0.932754 -1.395028 -2.452951

H 0.442388 -2.237192 -1.968660

H 0.911710 -1.536506 -3.543839

C -1.323241 -0.356976 -2.614903

H -1.697385 0.621172 -2.923334

H -1.328008 -1.002190 -3.503444

C -2.199431 -0.947138 -1.533861

H -1.879080 -1.957232 -1.284900

H -3.247627 -0.968033 -1.865365

C -2.784492 -0.920832 0.821368

H -2.444643 -1.952993 0.730296

S250

H -3.862049 -0.886663 0.605306

C -2.518698 -0.430382 2.242604

H -2.714247 0.641990 2.348938

H -3.244598 -0.927212 2.899824

C -1.126382 -0.803336 2.745492

H -0.936474 -1.856936 2.530751

H -1.068869 -0.667178 3.835162

C -0.017951 1.377325 2.740806

H 0.061875 1.285341 3.831953

H 0.797964 1.979332 2.356395

H -0.942204 1.887597 2.485630

C 2.854407 1.228941 -0.283347

H 3.916695 1.149635 -0.017209

H 2.419774 2.110979 0.179007

H 2.776912 1.322568 -1.359873

C 0.635178 0.993279 -2.960409

H 1.684882 1.173066 -2.759010

H 0.065364 1.891934 -2.736198

H 0.532189 0.745307 -4.025698

C -2.780083 1.187703 -0.426468

H -2.341247 1.760035 -1.238905

H -2.680429 1.770855 0.488300

H -3.845912 1.018679 -0.628166

O 0.065163 1.958608 0.048574

O -0.129788 -1.830789 0.056627

C -0.278280 3.111838 -0.463944

O -0.814010 3.359277 -1.559763

C 0.012869 4.273705 0.506411

F -0.057419 5.501220 -0.092605

F -0.909668 4.249661 1.556726

F 1.280654 4.150069 1.084173

H 0.392856 -2.360178 0.688759

C 1.443454 -4.683227 1.214908

C 2.669989 -4.470736 1.911565

C 2.702035 -4.329838 3.278008

C 1.455574 -4.426516 4.121705

C 0.197141 -4.625601 3.314820

C 0.221417 -4.756822 1.946627

H 1.444646 -4.844347 0.142169

H 3.598851 -4.439653 1.347416

H 3.646799 -4.186797 3.794720

H 1.563827 -5.255721 4.849253

H 1.360667 -3.536149 4.773717

H -0.739202 -4.712151 3.859010

H -0.704156 -4.940052 1.406720

=== 5RC_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.229192

N 2.227990 0.000000 0.230421

N 0.161269 -0.218185 -2.238093

N -2.159273 -0.219997 -0.345284

C 1.301214 -0.706916 2.499072

H 1.529082 -0.669678 3.574758

H 1.167422 -1.750410 2.212196

C 2.456083 -0.077936 1.726222

H 3.375561 -0.646451 1.922484

H 2.630003 0.940683 2.078602

C 2.731281 -1.251567 -0.457535

H 3.818325 -1.307502 -0.289312

H 2.263032 -2.101742 0.040629

C 2.471662 -1.338508 -1.972231

H 2.955696 -2.269225 -2.296426

H 3.003653 -0.539592 -2.500344

C 1.018318 -1.445436 -2.468374

H 0.524703 -2.293149 -1.993291

H 1.040626 -1.629086 -3.554132

C -1.267076 -0.458543 -2.681739

H -1.665037 0.503916 -3.009408

H -1.267625 -1.124503 -3.555648

C -2.160588 -1.056542 -1.600579

S251

H -1.818999 -2.056184 -1.329090

H -3.187322 -1.134528 -1.987496

C -2.797777 -1.005510 0.777717

H -2.425891 -2.029920 0.704858

H -3.881535 -1.024301 0.590220

C -2.524656 -0.468399 2.189581

H -2.709657 0.609740 2.251749

H -3.270143 -0.927662 2.851906

C -1.145170 -0.831641 2.755569

H -0.923654 -1.874312 2.515956

H -1.154983 -0.731780 3.851104

C -0.017931 1.360396 2.854588

H 0.092440 1.267556 3.943833

H 0.780872 1.977635 2.453312

H -0.955369 1.864121 2.628169

C 2.951187 1.217809 -0.265604

H 4.011339 1.162065 0.017048

H 2.501876 2.107582 0.170979

H 2.889235 1.289146 -1.346817

C 0.682751 0.934053 -3.051626

H 1.717632 1.146589 -2.802120

H 0.081616 1.820439 -2.857815

H 0.633413 0.678219 -4.119383

C -2.892751 1.071412 -0.549489

H -2.430425 1.658912 -1.339390

H -2.862182 1.660771 0.366732

H -3.941166 0.865475 -0.805326

O -0.000394 1.935470 0.040765

O 0.009530 -1.645882 0.146446

C -0.303624 3.090215 -0.502599

O -0.838412 3.306658 -1.601832

C 0.033548 4.263294 0.434228

F -0.010473 5.475334 -0.196011

F -0.869661 4.287638 1.497217

F 1.306930 4.113775 0.991449

H 0.318785 -4.280213 0.123236

C 0.348105 -5.138261 -0.569622

C -0.825075 -5.065530 -1.518924

C -0.703548 -5.096694 -2.855111

C 0.622149 -5.217423 -3.569614

C 1.800121 -5.212137 -2.623310

C 1.677433 -5.179033 -1.287546

H 0.248713 -6.027275 0.076285

H -1.814847 -5.018063 -1.067166

H -1.593272 -5.069546 -3.481595

H 0.634631 -6.143324 -4.169335

H 0.728279 -4.411142 -4.315422

H 2.788194 -5.272693 -3.075951

H 2.568219 -5.213395 -0.662278

=== 5TS_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.236579

N 2.242045 0.000000 0.249631

N 0.161707 -0.125367 -2.259262

N -2.183089 -0.106624 -0.378479

C 1.275666 -0.754201 2.497388

H 1.501914 -0.746481 3.574672

H 1.109043 -1.784325 2.184091

C 2.458952 -0.147902 1.743456

H 3.353105 -0.760763 1.923169

H 2.673238 0.848539 2.135125

C 2.741410 -1.217274 -0.495046

H 3.831069 -1.279403 -0.342195

H 2.281173 -2.088592 -0.028306

C 2.474958 -1.237038 -2.014435

H 2.982856 -2.137256 -2.387788

H 2.993113 -0.404177 -2.501757

C 1.023865 -1.337186 -2.527501

H 0.531287 -2.199373 -2.078626

H 1.059896 -1.487229 -3.618618

S252

C -1.268297 -0.343111 -2.713267

H -1.645960 0.627566 -3.041000

H -1.276799 -1.003840 -3.591659

C -2.196253 -0.922284 -1.645085

H -1.889644 -1.932652 -1.377086

H -3.218328 -0.962278 -2.051401

C -2.849944 -0.870995 0.739410

H -2.527540 -1.910799 0.655864

H -3.936370 -0.836237 0.567692

C -2.540969 -0.357344 2.155832

H -2.665796 0.729431 2.217712

H -3.313000 -0.774559 2.815685

C -1.184338 -0.788956 2.736203

H -1.004065 -1.836102 2.485333

H -1.211545 -0.701528 3.832914

C 0.029629 1.348762 2.885735

H 0.142355 1.235277 3.973366

H 0.844995 1.947777 2.489860

H -0.891835 1.886495 2.673477

C 2.970228 1.236830 -0.189253

H 4.032616 1.164952 0.083066

H 2.524743 2.106564 0.289809

H 2.899189 1.362981 -1.265444

C 0.689246 1.060831 -3.019446

H 1.718719 1.267603 -2.742714

H 0.086037 1.939319 -2.794710

H 0.656978 0.851870 -4.098371

C -2.866071 1.212387 -0.575981

H -2.369283 1.795927 -1.348230

H -2.825240 1.787341 0.348850

H -3.917844 1.050779 -0.850725

O 0.011758 1.999823 0.040792

O -0.044965 -1.729043 0.118985

C -0.261554 3.187888 -0.430865

O -0.753914 3.482116 -1.534986

C 0.045453 4.300863 0.584645

F 0.013825 5.553651 0.035207

F -0.885884 4.257113 1.625439

F 1.305013 4.118758 1.167005

H -0.027445 -3.201836 0.196982

C -0.023516 -4.399821 0.292204

C -0.124009 -4.964422 -1.078121

C 0.894544 -5.621676 -1.672431

C 2.204712 -5.891187 -0.983731

C 2.232471 -5.440283 0.451313

C 1.205533 -4.785141 1.032971

H -0.940516 -4.545988 0.881822

H -1.064880 -4.833499 -1.607705

H 0.775658 -6.018086 -2.677732

H 2.433729 -6.969443 -1.035782

H 3.033266 -5.422548 -1.545781

H 3.112902 -5.701517 1.033143

H 1.260545 -4.521006 2.086643

=== 5I_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.241318

N 2.248990 0.000000 0.246020

N 0.155991 -0.102148 -2.263209

N -2.189934 -0.086577 -0.377812

C 1.276018 -0.757481 2.500221

H 1.507151 -0.741798 3.576934

H 1.108508 -1.793026 2.206438

C 2.462918 -0.160316 1.741089

H 3.352040 -0.781905 1.917164

H 2.688745 0.832108 2.136350

C 2.752424 -1.206045 -0.514409

H 3.843502 -1.262123 -0.369617

H 2.308114 -2.089116 -0.055991

C 2.477159 -1.212159 -2.032910

H 2.985446 -2.107500 -2.417193

S253

H 2.990692 -0.373484 -2.514767

C 1.022855 -1.310217 -2.540225

H 0.528758 -2.169855 -2.088185

H 1.053826 -1.457619 -3.631798

C -1.277023 -0.327621 -2.714651

H -1.657905 0.640816 -3.045611

H -1.283142 -0.990263 -3.591678

C -2.200270 -0.908213 -1.643165

H -1.883630 -1.913303 -1.367670

H -3.223114 -0.956599 -2.047336

C -2.863519 -0.847017 0.739791

H -2.551069 -1.889258 0.652230

H -3.949948 -0.800250 0.570410

C -2.546657 -0.341430 2.158762

H -2.664228 0.746134 2.225637

H -3.320221 -0.755720 2.818891

C -1.190399 -0.785222 2.736005

H -1.016640 -1.832298 2.480762

H -1.217889 -0.702857 3.833237

C 0.035224 1.344007 2.898395

H 0.133270 1.225186 3.986807

H 0.863073 1.935233 2.516815

H -0.876858 1.894007 2.676609

C 2.981071 1.238018 -0.183009

H 4.045795 1.155150 0.076769

H 2.548308 2.104704 0.312151

H 2.899308 1.379692 -1.257108

C 0.673857 1.090491 -3.017008

H 1.706268 1.297618 -2.749230

H 0.071292 1.965528 -2.776998

H 0.630755 0.894052 -4.097851

C -2.868888 1.232721 -0.582973

H -2.352848 1.823755 -1.336946

H -2.854894 1.801157 0.347197

H -3.913349 1.074300 -0.886362

O 0.032950 1.995014 0.053121

O -0.078147 -1.834663 0.104959

C -0.219570 3.199560 -0.394718

O -0.733981 3.516134 -1.481235

C 0.145684 4.297057 0.620027

F 0.159450 5.549329 0.070589

F -0.771387 4.293116 1.672583

F 1.405028 4.065431 1.185709

H 0.138648 -2.771869 0.280096

C 0.418405 -5.020293 0.553326

C 1.631292 -5.131082 -0.189413

C 2.854887 -5.100873 0.431307

C 2.991679 -4.978405 1.926356

C 1.671695 -4.860058 2.642977

C 0.474039 -4.896804 1.973730

H -0.539255 -5.129176 0.054074

H 1.579148 -5.264138 -1.266689

H 3.767629 -5.208523 -0.148130

H 3.550557 -5.849565 2.320802

H 3.650409 -4.125881 2.184809

H 1.693498 -4.788629 3.726782

H -0.455858 -4.855751 2.535186

=== 1RC_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.128892

N 2.129837 0.000000 0.165756

N 0.087355 -0.133132 -2.133371

N -2.094594 -0.120700 -0.225814

C 1.301708 -0.703471 2.431686

H 1.507899 -0.649824 3.509887

H 1.173115 -1.749627 2.153458

C 2.430681 -0.069827 1.653235

H 3.363141 -0.627601 1.807533

H 2.606107 0.950714 1.997749

C 2.640288 -1.254662 -0.520774

S254

H 3.729478 -1.288917 -0.370815

H 2.194565 -2.107145 -0.008387

C 2.351950 -1.347749 -2.024629

H 2.788962 -2.301772 -2.346440

H 2.902355 -0.575487 -2.573026

C 0.882844 -1.384208 -2.467021

H 0.376390 -2.235091 -2.012691

H 0.850415 -1.505680 -3.559611

C -1.353263 -0.289363 -2.588560

H -1.715140 0.704372 -2.857819

H -1.380936 -0.903952 -3.497458

C -2.224302 -0.899358 -1.515328

H -1.920894 -1.924425 -1.301036

H -3.275005 -0.903970 -1.837097

C -2.786289 -0.929166 0.849600

H -2.449653 -1.962244 0.738219

H -3.864084 -0.895820 0.637354

C -2.511917 -0.466129 2.276676

H -2.724911 0.599588 2.410926

H -3.219216 -0.990856 2.931875

C -1.105869 -0.829560 2.741871

H -0.903442 -1.871454 2.483710

H -1.025668 -0.726503 3.833081

C -0.012171 1.368099 2.752840

H 0.085728 1.267751 3.841421

H 0.795789 1.976860 2.362062

H -0.942648 1.878227 2.517941

C 2.883446 1.203385 -0.338098

H 3.932402 1.123176 -0.024934

H 2.442982 2.105306 0.078109

H 2.858416 1.258406 -1.419508

C 0.632129 1.024176 -2.935572

H 1.686140 1.177314 -2.741021

H 0.080776 1.930226 -2.694384

H 0.512928 0.794898 -4.002843

C -2.775551 1.215408 -0.344883

H -2.344128 1.803468 -1.150189

H -2.652870 1.774195 0.581485

H -3.846239 1.061574 -0.531510

O 0.053795 1.966140 0.027831

O -0.024883 -1.649200 0.114061

C -0.250857 3.142780 -0.450488

O -0.833114 3.416148 -1.517062

C 0.142231 4.283780 0.504626

F 0.128913 5.511412 -0.096124

F -0.741423 4.316380 1.585741

F 1.419979 4.081754 1.039441

H 0.751439 -4.405528 0.036784

C 1.122989 -5.249324 -0.569273

C 0.368324 -5.309325 -1.877380

C 0.964969 -5.347068 -3.078316

C 2.464377 -5.340626 -3.265868

C 3.215811 -5.176626 -1.964690

C 2.618114 -5.136831 -0.763717

H 0.895896 -6.146985 0.031492

H -0.717787 -5.350749 -1.811352

H 0.361897 -5.414859 -3.981835

H 2.779882 -6.275974 -3.758906

H 2.756045 -4.549057 -3.977247

H 4.300882 -5.121334 -2.032398

H 3.222893 -5.052482 0.137931

=== 1TS_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.143440

N 2.152839 0.000000 0.208726

N 0.109208 -0.105301 -2.130783

N -2.079651 -0.083235 -0.256348

C 1.283236 -0.729787 2.454543

H 1.478495 -0.693697 3.536070

H 1.135184 -1.765724 2.151612

S255

C 2.434616 -0.108118 1.697913

H 3.352572 -0.689894 1.853095

H 2.629033 0.901155 2.065343

C 2.675409 -1.231936 -0.503219

H 3.765692 -1.262457 -0.355576

H 2.225421 -2.092553 -0.011793

C 2.389231 -1.291393 -2.011856

H 2.848703 -2.223417 -2.368213

H 2.926195 -0.494159 -2.537074

C 0.923723 -1.339540 -2.471777

H 0.421696 -2.200769 -2.038574

H 0.910789 -1.443772 -3.567434

C -1.320350 -0.254862 -2.617448

H -1.667133 0.738523 -2.906161

H -1.339304 -0.881485 -3.518507

C -2.221955 -0.840978 -1.553234

H -1.958737 -1.877526 -1.356137

H -3.268973 -0.809193 -1.887970

C -2.797132 -0.872623 0.817162

H -2.489133 -1.914061 0.712724

H -3.873576 -0.810327 0.602052

C -2.520820 -0.412356 2.246925

H -2.708032 0.659358 2.371218

H -3.251395 -0.913958 2.895002

C -1.130794 -0.805144 2.739020

H -0.944078 -1.848973 2.483894

H -1.073429 -0.700266 3.831881

C 0.012078 1.361738 2.781925

H 0.119766 1.248912 3.868976

H 0.822728 1.964710 2.388236

H -0.913922 1.887718 2.564402

C 2.912621 1.218034 -0.252604

H 3.957783 1.134064 0.073257

H 2.461538 2.108091 0.177899

H 2.903750 1.302081 -1.333158

C 0.672350 1.067431 -2.900669

H 1.712038 1.236660 -2.650327

H 0.099547 1.964125 -2.675833

H 0.607786 0.845481 -3.974466

C -2.737167 1.266014 -0.373283

H -2.292834 1.848216 -1.175661

H -2.606620 1.820035 0.554604

H -3.809855 1.131012 -0.563975

O 0.088450 1.987305 0.062881

O 0.048151 -1.765521 0.229753

C -0.228530 3.156139 -0.420742

O -0.769510 3.434930 -1.509371

C 0.087291 4.294241 0.565432

F 0.061861 5.532242 -0.017391

F -0.848334 4.282607 1.604544

F 1.343859 4.124161 1.155843

H -0.485595 -2.967777 -0.229164

C -0.735261 -4.189321 -0.359104

C -1.633943 -4.448294 -1.505741

C -1.213549 -5.052866 -2.639478

C 0.188522 -5.568229 -2.816143

C 1.039417 -5.424956 -1.583119

C 0.600646 -4.820438 -0.456971

H -1.216932 -4.336260 0.617638

H -2.676801 -4.154419 -1.410694

H -1.910592 -5.229436 -3.454794

H 0.153517 -6.628597 -3.120281

H 0.673639 -5.068585 -3.674643

H 2.029946 -5.871903 -1.612414

H 1.239816 -4.775235 0.420680

=== 1I_H (TF) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.130617

N 2.137678 0.000000 0.193635

N 0.088474 -0.161507 -2.132893

S256

N -2.089555 -0.139066 -0.260692

C 1.289738 -0.717195 2.444027

H 1.485203 -0.670824 3.525004

H 1.151372 -1.754562 2.145174

C 2.431122 -0.086853 1.680313

H 3.356205 -0.657484 1.835155

H 2.616691 0.928693 2.035212

C 2.662705 -1.242260 -0.500864

H 3.751811 -1.270507 -0.345300

H 2.204449 -2.094484 -0.002262

C 2.385664 -1.316776 -2.010080

H 2.857779 -2.245791 -2.359426

H 2.912286 -0.516646 -2.541625

C 0.920299 -1.387697 -2.468032

H 0.437155 -2.261555 -2.033990

H 0.904421 -1.498197 -3.563110

C -1.338318 -0.338555 -2.619072

H -1.696217 0.644900 -2.928003

H -1.345931 -0.980802 -3.509326

C -2.246768 -0.907904 -1.550131

H -2.031132 -1.959918 -1.355019

H -3.292904 -0.856442 -1.885057

C -2.808551 -0.912096 0.824859

H -2.518714 -1.961004 0.732378

H -3.885379 -0.843601 0.613266

C -2.519747 -0.437193 2.246840

H -2.712636 0.634397 2.363833

H -3.240294 -0.938402 2.906519

C -1.120958 -0.818777 2.726797

H -0.923365 -1.859148 2.465353

H -1.057018 -0.717592 3.819646

C -0.003854 1.360084 2.769988

H 0.096267 1.246043 3.857495

H 0.806467 1.968694 2.384181

H -0.931873 1.879619 2.544499

C 2.890395 1.212202 -0.290914

H 3.942153 1.125847 0.012584

H 2.451999 2.105644 0.145900

H 2.857199 1.292254 -1.371517

C 0.629953 1.007255 -2.924421

H 1.672011 1.188844 -2.692169

H 0.051541 1.900428 -2.699835

H 0.552376 0.772166 -3.994668

C -2.750340 1.207772 -0.394506

H -2.307331 1.779409 -1.205214

H -2.619875 1.773809 0.526191

H -3.822946 1.068169 -0.581719

O 0.083635 1.959974 0.060835

O 0.059482 -1.817039 0.243119

C -0.251299 3.121132 -0.437207

O -0.800367 3.380719 -1.524968

C 0.065270 4.274413 0.535686

F 0.012939 5.504705 -0.060540

F -0.854064 4.263358 1.588832

F 1.332794 4.128476 1.106693

H -0.554349 -2.422689 -0.213571

C -1.503981 -4.827288 0.069820

C -2.742002 -4.887412 -0.635047

C -2.786325 -5.153235 -1.982235

C -1.539819 -5.432118 -2.784111

C -0.268910 -5.317869 -1.979555

C -0.281558 -5.046386 -0.632707

H -1.491814 -4.670213 1.143247

H -3.669133 -4.737399 -0.087964

H -3.739135 -5.211150 -2.500648

H -1.605745 -6.445003 -3.229949

H -1.496772 -4.772638 -3.672873

H 0.669411 -5.507397 -2.493804

H 0.654096 -5.010642 -0.081624

KTMC(SR) + C6H8

S257

=== 3RC_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.163849

N 2.116644 0.000000 0.177324

N 0.124227 -0.193245 -2.158366

N -2.086337 -0.070466 -0.262888

C 1.292398 -0.732530 2.427565

H 1.510151 -0.726348 3.505203

H 1.153208 -1.762840 2.101441

C 2.415244 -0.066964 1.663360

H 3.359378 -0.605175 1.818554

H 2.564829 0.955648 2.014306

C 2.633378 -1.270086 -0.478835

H 3.719027 -1.307157 -0.301906

H 2.161625 -2.104469 0.040455

C 2.378666 -1.399624 -1.984803

H 2.820637 -2.359920 -2.282542

H 2.938840 -0.638445 -2.539369

C 0.916628 -1.453287 -2.443282

H 0.404445 -2.282045 -1.957403

H 0.895189 -1.616930 -3.531532

C -1.310000 -0.368320 -2.613421

H -1.657756 0.608369 -2.955307

H -1.335767 -1.042003 -3.480195

C -2.207016 -0.906106 -1.522218

H -1.920488 -1.925035 -1.263207

H -3.252720 -0.908958 -1.862651

C -2.804637 -0.843073 0.823798

H -2.500116 -1.885915 0.714586

H -3.881447 -0.778731 0.613875

C -2.518791 -0.405837 2.258034

H -2.697549 0.664012 2.403757

H -3.248967 -0.917538 2.899333

C -1.128345 -0.827506 2.730816

H -0.948139 -1.860866 2.427541

H -1.064553 -0.771949 3.827229

C 0.029664 1.321102 2.883075

H 0.246366 1.145311 3.945528

H 0.771890 1.983271 2.448782

H -0.934764 1.814339 2.797162

C 2.869723 1.194409 -0.345145

H 3.930890 1.098993 -0.079238

H 2.459482 2.102050 0.096077

H 2.787808 1.265547 -1.422886

C 0.670611 0.931305 -3.002972

H 1.745424 1.021394 -2.890689

H 0.204854 1.865810 -2.697010

H 0.457674 0.717484 -4.058782

C -2.740214 1.293251 -0.477398

H -3.789969 1.221934 -0.160224

H -2.737284 1.496730 -1.548999

S -0.178400 2.357434 -0.150309

C -2.028090 2.438186 0.225677

O -0.049050 -1.671856 0.141145

H -2.401273 3.392523 -0.156688

H -2.189548 2.428414 1.305286

H -0.088464 -4.288437 -0.013955

C -0.155077 -5.127807 -0.725696

C -1.340880 -4.920750 -1.640558

C -1.252951 -4.899583 -2.979945

C 0.043034 -5.097824 -3.733173

C 1.238218 -5.249450 -2.818931

C 1.148300 -5.266569 -1.479798

H -0.319249 -6.023573 -0.102827

H -2.312446 -4.809930 -1.160832

H -2.150798 -4.769371 -3.581743

H -0.040805 -5.986125 -4.382213

H 0.205881 -4.262158 -4.435810

H 2.205647 -5.379993 -3.300550

H 2.045164 -5.409847 -0.879354

S258

=== 3TS_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.166646

N 2.117583 0.000000 0.183821

N 0.107195 -0.173810 -2.174168

N -2.109260 -0.042190 -0.267901

C 1.282029 -0.744168 2.436484

H 1.503232 -0.726278 3.513940

H 1.133405 -1.780090 2.137455

C 2.418959 -0.101932 1.669677

H 3.349232 -0.666118 1.816632

H 2.598242 0.910567 2.035385

C 2.657786 -1.234598 -0.509990

H 3.748671 -1.245222 -0.360249

H 2.237351 -2.093263 0.008428

C 2.379803 -1.342293 -2.015576

H 2.855848 -2.276347 -2.345024

H 2.911030 -0.552753 -2.557580

C 0.914981 -1.419872 -2.466819

H 0.409572 -2.244915 -1.968157

H 0.892506 -1.588668 -3.554338

C -1.330870 -0.357919 -2.622221

H -1.676338 0.613498 -2.980930

H -1.359307 -1.041655 -3.481553

C -2.239787 -0.874643 -1.525881

H -1.961439 -1.889302 -1.249924

H -3.283124 -0.865658 -1.874317

C -2.835316 -0.796965 0.825571

H -2.547976 -1.843647 0.721419

H -3.913330 -0.711521 0.627741

C -2.528340 -0.357326 2.256462

H -2.683775 0.716748 2.397086

H -3.267015 -0.848188 2.904536

C -1.146367 -0.805443 2.732111

H -0.988362 -1.840835 2.429262

H -1.086040 -0.746156 3.828928

C 0.044169 1.323136 2.883416

H 0.234479 1.146637 3.951145

H 0.809435 1.968460 2.464345

H -0.906431 1.837315 2.775489

C 2.850444 1.219682 -0.310134

H 3.917304 1.132106 -0.064244

H 2.433832 2.106907 0.163979

H 2.747324 1.325759 -1.383611

C 0.641901 0.962401 -3.013044

H 1.710525 1.085770 -2.874437

H 0.147804 1.885560 -2.718740

H 0.458187 0.742963 -4.073387

C -2.745090 1.327366 -0.487928

H -3.797284 1.273154 -0.175048

H -2.736805 1.528636 -1.560132

S -0.171539 2.345284 -0.133130

C -2.022596 2.466141 0.212423

O -0.208363 -1.779073 0.121122

H -2.373364 3.423787 -0.181993

H -2.196185 2.469238 1.290315

H 0.341968 -2.950671 0.351952

C 0.622012 -4.201308 0.489342

C 1.534841 -4.394973 1.635862

C 1.119794 -4.896552 2.820295

C -0.294119 -5.356891 3.059896

C -1.153003 -5.310987 1.822925

C -0.715510 -4.810691 0.646617

H 1.085594 -4.388704 -0.487372

H 2.581617 -4.127795 1.504723

H 1.824966 -5.022070 3.638311

H -0.284168 -6.382197 3.467522

H -0.757412 -4.758907 3.866512

H -2.149651 -5.738686 1.898095

H -1.363556 -4.831495 -0.225763

S259

=== 3I_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.162567

N 2.137605 0.000000 0.215508

N 0.131299 -0.200327 -2.158887

N -2.081382 -0.075088 -0.295136

C 1.279703 -0.735628 2.461768

H 1.486191 -0.699711 3.541918

H 1.144361 -1.781022 2.189846

C 2.428833 -0.105606 1.701521

H 3.349789 -0.682270 1.857137

H 2.616778 0.903763 2.072051

C 2.716247 -1.213321 -0.482656

H 3.805626 -1.194743 -0.326621

H 2.337622 -2.100364 0.024487

C 2.443287 -1.309685 -1.988696

H 2.943811 -2.225485 -2.331561

H 2.950503 -0.497609 -2.518275

C 0.980786 -1.425611 -2.436418

H 0.496071 -2.256412 -1.926671

H 0.961799 -1.604697 -3.522005

C -1.289489 -0.446061 -2.630930

H -1.659766 0.497167 -3.037108

H -1.277995 -1.166000 -3.460021

C -2.192844 -0.950036 -1.525361

H -1.888296 -1.947239 -1.215191

H -3.235673 -0.973271 -1.874181

C -2.824591 -0.801250 0.805451

H -2.544531 -1.851414 0.720009

H -3.899738 -0.709569 0.595530

C -2.527379 -0.345521 2.233051

H -2.673064 0.731615 2.360867

H -3.274937 -0.822361 2.881114

C -1.152587 -0.801577 2.721297

H -0.995864 -1.839176 2.423037

H -1.098591 -0.738660 3.818475

C 0.034911 1.325351 2.876242

H 0.179829 1.147650 3.951293

H 0.829555 1.955466 2.488750

H -0.900840 1.856814 2.725810

C 2.858588 1.232769 -0.265029

H 3.927746 1.149294 -0.027803

H 2.441577 2.110950 0.225025

H 2.747300 1.354970 -1.335948

C 0.638929 0.947739 -2.994680

H 1.688670 1.143130 -2.802906

H 0.076784 1.845181 -2.746629

H 0.522863 0.696514 -4.057652

C -2.713839 1.283688 -0.569576

H -3.777241 1.233217 -0.297193

H -2.664584 1.462334 -1.644408

S -0.155097 2.322987 -0.117012

C -2.023859 2.441956 0.133690

O -0.179801 -1.861273 0.115339

H -2.356601 3.389621 -0.298495

H -2.243432 2.470719 1.203099

H 0.512746 -2.465155 0.442826

C 1.344682 -4.836263 0.934031

C 2.521957 -4.633092 1.715234

C 2.458816 -4.497194 3.080490

C 1.152572 -4.583818 3.836744

C -0.045956 -4.777311 2.940861

C 0.073614 -4.904468 1.579669

H 1.423202 -4.996994 -0.137403

H 3.490040 -4.606052 1.217894

H 3.368328 -4.363846 3.661107

H 1.199416 -5.409021 4.578703

H 1.019777 -3.685295 4.474781

H -1.019003 -4.857299 3.414273

H -0.814016 -5.067884 0.974582

S260

=== 5RC_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.258600

N 2.199118 0.000000 0.226501

N 0.189568 -0.219252 -2.271745

N -2.132670 -0.085441 -0.358915

C 1.290570 -0.738132 2.484583

H 1.534785 -0.750317 3.557821

H 1.140659 -1.764839 2.149911

C 2.437265 -0.084335 1.719658

H 3.366093 -0.641197 1.906125

H 2.596040 0.934301 2.079860

C 2.691862 -1.268423 -0.445561

H 3.774695 -1.339905 -0.255173

H 2.193741 -2.101323 0.052673

C 2.461621 -1.374925 -1.963333

H 2.940404 -2.316806 -2.264350

H 3.015764 -0.591097 -2.491896

C 1.014197 -1.467486 -2.477857

H 0.499990 -2.289624 -1.980351

H 1.043360 -1.681402 -3.558777

C -1.242834 -0.425128 -2.702589

H -1.600733 0.535540 -3.079925

H -1.274055 -1.130442 -3.545659

C -2.172456 -0.941254 -1.607894

H -1.883486 -1.951043 -1.316441

H -3.200378 -0.971824 -1.999441

C -2.824891 -0.848369 0.752463

H -2.516961 -1.891130 0.649423

H -3.907118 -0.794679 0.563346

C -2.531841 -0.399312 2.191811

H -2.696137 0.674590 2.322978

H -3.288343 -0.887335 2.821677

C -1.162078 -0.834567 2.735291

H -0.967695 -1.862983 2.422743

H -1.174127 -0.806898 3.835777

C 0.016239 1.308413 2.983657

H 0.192666 1.136506 4.055494

H 0.784068 1.963237 2.579012

H -0.938587 1.815712 2.860397

C 2.943391 1.199003 -0.282674

H 4.012665 1.105843 -0.046688

H 2.542753 2.098922 0.184545

H 2.829055 1.292515 -1.357746

C 0.730224 0.907597 -3.102208

H 1.795630 1.037305 -2.934417

H 0.223339 1.831110 -2.825800

H 0.576923 0.690947 -4.169121

C -2.772693 1.269866 -0.601366

H -3.835975 1.210299 -0.326610

H -2.723059 1.473606 -1.672382

S -0.209152 2.340964 -0.166056

C -2.080934 2.408347 0.137354

O -0.042705 -1.678192 0.142621

H -2.431452 3.370409 -0.247397

H -2.273126 2.388028 1.211318

H -0.079171 -4.310791 0.034644

C -0.180478 -5.154184 -0.668885

C -1.391764 -4.937503 -1.546822

C -1.346030 -4.924435 -2.888367

C -0.077063 -5.140713 -3.681213

C 1.143244 -5.308633 -2.804195

C 1.095604 -5.318018 -1.462932

H -0.337185 -6.042521 -0.033659

H -2.346552 -4.814427 -1.037413

H -2.261100 -4.787798 -3.462116

H -0.193512 -6.027662 -4.327123

H 0.075818 -4.307205 -4.388524

H 2.092889 -5.455582 -3.315168

H 2.008589 -5.472566 -0.890329

S261

=== 5TS_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.271411

N 2.228340 0.000000 0.259363

N 0.196311 -0.206138 -2.275365

N -2.174181 -0.050196 -0.393267

C 1.275742 -0.759889 2.505129

H 1.513429 -0.780078 3.580069

H 1.109839 -1.780899 2.163797

C 2.445926 -0.124319 1.754674

H 3.358017 -0.708439 1.941744

H 2.629387 0.881848 2.137453

C 2.729994 -1.242626 -0.444802

H 3.814631 -1.312788 -0.262530

H 2.239011 -2.088846 0.035479

C 2.497018 -1.311182 -1.965479

H 3.009804 -2.224620 -2.297954

H 3.027114 -0.495905 -2.469491

C 1.053263 -1.428622 -2.493556

H 0.553929 -2.267079 -2.009403

H 1.099942 -1.625780 -3.577239

C -1.234633 -0.430571 -2.718376

H -1.586501 0.519267 -3.126583

H -1.251891 -1.153366 -3.547097

C -2.198621 -0.915515 -1.632770

H -1.939229 -1.925098 -1.318776

H -3.215045 -0.932765 -2.055551

C -2.870685 -0.779201 0.733665

H -2.603171 -1.832750 0.636396

H -3.955186 -0.690716 0.569675

C -2.543058 -0.323441 2.166654

H -2.660231 0.758452 2.275861

H -3.319505 -0.764173 2.807037

C -1.192621 -0.796451 2.733729

H -1.021822 -1.832274 2.436454

H -1.227186 -0.756417 3.833580

C 0.039483 1.314260 2.986037

H 0.209652 1.149286 4.060405

H 0.819262 1.952624 2.578223

H -0.903266 1.841095 2.853643

C 2.961702 1.220898 -0.212161

H 4.030626 1.141475 0.031487

H 2.540781 2.104281 0.268645

H 2.855910 1.339334 -1.286365

C 0.725885 0.947327 -3.078865

H 1.779421 1.111396 -2.871065

H 0.184691 1.852243 -2.806554

H 0.614907 0.739409 -4.152889

C -2.789374 1.307337 -0.660502

H -3.863557 1.259828 -0.425805

H -2.699284 1.506028 -1.729933

S -0.240555 2.402597 -0.145757

C -2.120655 2.455188 0.089648

O -0.079942 -1.754625 0.143677

H -2.472725 3.407998 -0.314821

H -2.349185 2.446543 1.157229

H -0.192622 -3.117874 0.206675

C -0.286375 -4.362833 0.288218

C -1.694906 -4.709711 -0.010560

C -2.069105 -5.313443 -1.159710

C -1.082287 -5.747276 -2.211014

C 0.352710 -5.542876 -1.802937

C 0.706144 -4.936360 -0.648842

H -0.017071 -4.490755 1.345271

H -2.445181 -4.459579 0.736300

H -3.115929 -5.545272 -1.339899

H -1.248900 -6.809943 -2.457354

H -1.285708 -5.223733 -3.163508

H 1.115282 -5.945662 -2.464944

H 1.757394 -4.852760 -0.382631

S262

=== 5I_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.269012

N 2.225910 0.000000 0.250486

N 0.172848 -0.220919 -2.275580

N -2.204248 -0.072951 -0.378416

C 1.276340 -0.763492 2.496114

H 1.516031 -0.792492 3.570826

H 1.105655 -1.779227 2.141855

C 2.447832 -0.128327 1.745606

H 3.357833 -0.717468 1.928035

H 2.637217 0.876528 2.129744

C 2.721546 -1.244267 -0.457928

H 3.806522 -1.318341 -0.279207

H 2.224003 -2.087930 0.020904

C 2.482205 -1.310437 -1.979505

H 3.002369 -2.218185 -2.317177

H 2.999640 -0.488119 -2.485696

C 1.034558 -1.440408 -2.495457

H 0.542674 -2.274219 -1.995536

H 1.070340 -1.646375 -3.578104

C -1.260399 -0.456441 -2.706089

H -1.622140 0.490160 -3.113799

H -1.280200 -1.182273 -3.532611

C -2.216922 -0.944106 -1.612608

H -1.945829 -1.950674 -1.299412

H -3.233093 -0.979544 -2.037110

C -2.891889 -0.793039 0.757573

H -2.634482 -1.851025 0.671539

H -3.978735 -0.702391 0.606222

C -2.548658 -0.329459 2.186789

H -2.670490 0.752411 2.294353

H -3.315430 -0.772990 2.837213

C -1.188565 -0.797067 2.739862

H -1.019698 -1.832777 2.440445

H -1.214521 -0.758054 3.840432

C 0.043091 1.313990 2.979986

H 0.206800 1.153654 4.056160

H 0.830268 1.945103 2.573914

H -0.896031 1.845694 2.837823

C 2.956921 1.220616 -0.221685

H 4.026934 1.142042 0.017731

H 2.536542 2.102568 0.263140

H 2.847153 1.341436 -1.295852

C 0.689209 0.928991 -3.090255

H 1.738024 1.115139 -2.875514

H 0.129601 1.826816 -2.832892

H 0.589783 0.706777 -4.162741

C -2.827376 1.275160 -0.653107

H -3.899007 1.229497 -0.405196

H -2.751962 1.466476 -1.725483

S -0.280172 2.397796 -0.168230

C -2.157843 2.435559 0.081714

O -0.062535 -1.863350 0.173500

H -2.522565 3.382784 -0.324551

H -2.372238 2.430164 1.152496

H -0.401738 -2.777755 0.165144

C -0.663738 -5.092291 0.255760

C -1.677164 -4.993319 1.255623

C -3.008295 -4.927521 0.922179

C -3.478444 -4.988619 -0.509746

C -2.351793 -5.063341 -1.509884

C -1.035496 -5.127330 -1.121364

H 0.376503 -5.202137 0.542398

H -1.384923 -4.989919 2.302401

H -3.767662 -4.874260 1.697214

H -4.149309 -5.860790 -0.642626

H -4.139246 -4.129423 -0.736317

H -2.617947 -5.111441 -2.562025

H -0.257902 -5.225052 -1.874465

S263

=== 1RC_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.160550

N 2.121099 0.000000 0.181288

N 0.127372 -0.205385 -2.170036

N -2.086411 -0.101294 -0.260812

C 1.294236 -0.727624 2.437321

H 1.507287 -0.699253 3.514700

H 1.164855 -1.767209 2.141438

C 2.417855 -0.067087 1.671105

H 3.360947 -0.605270 1.830816

H 2.570022 0.956049 2.017915

C 2.642656 -1.265702 -0.478349

H 3.727603 -1.303910 -0.299077

H 2.176746 -2.103408 0.041177

C 2.396233 -1.384646 -1.987779

H 2.866216 -2.327083 -2.299373

H 2.942506 -0.606784 -2.531182

C 0.935966 -1.456261 -2.453185

H 0.431969 -2.282489 -1.955202

H 0.917291 -1.626385 -3.539677

C -1.308911 -0.397088 -2.615873

H -1.668136 0.574664 -2.956411

H -1.335594 -1.067693 -3.484373

C -2.200917 -0.938992 -1.520371

H -1.905324 -1.951722 -1.251542

H -3.246231 -0.955410 -1.860817

C -2.798081 -0.873057 0.833725

H -2.483656 -1.914174 0.739036

H -3.875490 -0.823650 0.621746

C -2.517284 -0.416817 2.262963

H -2.708199 0.652618 2.394218

H -3.243968 -0.926431 2.908106

C -1.125058 -0.822129 2.745432

H -0.944147 -1.865913 2.485481

H -1.062725 -0.734671 3.839602

C 0.030235 1.331001 2.863014

H 0.242358 1.168989 3.927963

H 0.776769 1.986378 2.426421

H -0.932448 1.825629 2.769665

C 2.874647 1.195102 -0.340606

H 3.938714 1.097045 -0.086314

H 2.473031 2.101450 0.110132

H 2.782573 1.277736 -1.416448

C 0.660496 0.924296 -3.017628

H 1.732946 1.036239 -2.896574

H 0.179033 1.852557 -2.716394

H 0.456808 0.707408 -4.075535

C -2.754357 1.256014 -0.481727

H -3.800054 1.182148 -0.152916

H -2.767480 1.449737 -1.554587

S -0.193624 2.328366 -0.158283

C -2.046885 2.415128 0.201128

O -0.038812 -1.701722 0.121245

H -2.419898 3.361491 -0.198618

H -2.210842 2.425283 1.279432

H -0.339351 -4.304613 0.675069

C -0.205389 -5.114314 1.417519

C 1.208561 -5.075175 1.955393

C 1.521817 -4.970472 3.266666

C 0.493433 -4.911338 4.362427

C -0.922325 -4.901202 3.826148

C -1.229794 -4.997310 2.516981

H -0.367651 -6.067372 0.856702

H 2.002867 -5.161971 1.210994

H 2.562002 -4.958857 3.591016

H 0.633767 -5.764784 5.048378

H 0.666136 -4.034729 5.000844

H -1.714654 -4.835893 4.568954

H -2.275603 -5.015225 2.206059

S264

=== 1TS_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.159097

N 2.124452 0.000000 0.189575

N 0.102372 -0.185571 -2.165421

N -2.108991 -0.050187 -0.271705

C 1.280143 -0.745044 2.435769

H 1.494586 -0.727812 3.514554

H 1.132579 -1.780074 2.134733

C 2.421994 -0.104896 1.675237

H 3.349286 -0.673428 1.824730

H 2.604461 0.905972 2.044115

C 2.664681 -1.234096 -0.503810

H 3.755180 -1.248663 -0.350874

H 2.239029 -2.092075 0.011321

C 2.387393 -1.337885 -2.008936

H 2.869347 -2.267386 -2.342708

H 2.911051 -0.542512 -2.549669

C 0.921887 -1.427352 -2.453687

H 0.424205 -2.250936 -1.944325

H 0.895049 -1.601799 -3.540041

C -1.330690 -0.390598 -2.621093

H -1.683487 0.569948 -3.001213

H -1.346756 -1.090514 -3.467275

C -2.239385 -0.896651 -1.520130

H -1.957980 -1.907669 -1.232291

H -3.282776 -0.893767 -1.868540

C -2.843865 -0.788930 0.826747

H -2.570547 -1.840038 0.727899

H -3.921041 -0.691501 0.629854

C -2.528418 -0.346979 2.254453

H -2.674248 0.728822 2.391313

H -3.268581 -0.829377 2.907116

C -1.147985 -0.804062 2.724583

H -0.995281 -1.838587 2.416544

H -1.083626 -0.748368 3.821258

C 0.044289 1.322660 2.878153

H 0.219396 1.142570 3.947908

H 0.820952 1.962524 2.471943

H -0.899991 1.845792 2.758345

C 2.861717 1.218339 -0.300957

H 3.927646 1.128435 -0.051488

H 2.446628 2.106559 0.172685

H 2.764041 1.326662 -1.375117

C 0.630147 0.953430 -3.004274

H 1.693381 1.098127 -2.847332

H 0.115767 1.870281 -2.725930

H 0.468442 0.722601 -4.065716

C -2.735233 1.319705 -0.510869

H -3.792508 1.272340 -0.214176

H -2.709070 1.514100 -1.583970

S -0.163393 2.338611 -0.123364

C -2.020324 2.462305 0.191984

O -0.215637 -1.799824 0.124832

H -2.363643 3.417383 -0.214991

H -2.209696 2.474627 1.267387

H 0.385622 -3.001525 0.405550

C 0.659707 -4.212762 0.575172

C 1.706770 -4.378125 1.610781

C 1.441150 -4.848406 2.848578

C 0.069180 -5.300821 3.273205

C -0.939227 -5.274934 2.154787

C -0.653693 -4.805625 0.921479

H 1.001590 -4.466818 -0.437081

H 2.729329 -4.117459 1.345408

H 2.242070 -4.954727 3.576172

H 0.130873 -6.318836 3.694304

H -0.288212 -4.687976 4.120954

H -1.920733 -5.691613 2.366677

H -1.407888 -4.838096 0.139792

S265

=== 1I_H (SR) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.160630

N 2.136236 0.000000 0.214896

N 0.134316 -0.199327 -2.165281

N -2.083284 -0.086680 -0.302073

C 1.282181 -0.731839 2.465632

H 1.487185 -0.686967 3.545375

H 1.148159 -1.780010 2.204406

C 2.430802 -0.106507 1.701806

H 3.349615 -0.686905 1.855546

H 2.623285 0.902471 2.070401

C 2.719098 -1.211450 -0.487941

H 3.809303 -1.186006 -0.335807

H 2.348277 -2.100556 0.022723

C 2.444389 -1.310654 -1.993799

H 2.946169 -2.226907 -2.335042

H 2.952607 -0.499657 -2.526259

C 0.981959 -1.426207 -2.443233

H 0.495339 -2.257472 -1.934849

H 0.963797 -1.603068 -3.529380

C -1.287273 -0.443307 -2.637935

H -1.658437 0.503275 -3.035157

H -1.276453 -1.154318 -3.474703

C -2.188375 -0.958056 -1.536457

H -1.879277 -1.954995 -1.229361

H -3.230734 -0.987204 -1.886451

C -2.819124 -0.823776 0.797621

H -2.528285 -1.870910 0.710348

H -3.895119 -0.743878 0.586952

C -2.528531 -0.363147 2.224709

H -2.684247 0.713095 2.348052

H -3.274592 -0.843313 2.872422

C -1.152229 -0.803904 2.722131

H -0.986028 -1.843638 2.438312

H -1.103424 -0.730678 3.818522

C 0.029418 1.329067 2.869218

H 0.182955 1.157083 3.943588

H 0.815130 1.964343 2.472998

H -0.911613 1.851992 2.723986

C 2.851285 1.236198 -0.267373

H 3.921209 1.158763 -0.031110

H 2.430164 2.113373 0.221003

H 2.738759 1.356274 -1.338597

C 0.645082 0.949468 -2.999309

H 1.702040 1.122488 -2.827934

H 0.104434 1.853764 -2.730548

H 0.504149 0.713178 -4.062623

C -2.730904 1.268120 -0.569986

H -3.792810 1.204904 -0.293860

H -2.688316 1.449783 -1.644380

S -0.179067 2.325464 -0.116228

C -2.049574 2.430673 0.132975

O -0.171791 -1.867820 0.108092

H -2.388733 3.375926 -0.299680

H -2.269956 2.459829 1.202510

H 0.516906 -2.452860 0.475665

C 1.570365 -4.766665 1.303489

C 2.860920 -4.486443 1.838396

C 3.047968 -4.268399 3.180552

C 1.912732 -4.345226 4.168725

C 0.576126 -4.614026 3.526761

C 0.445033 -4.822886 2.176632

H 1.452038 -4.993320 0.248973

H 3.717060 -4.468274 1.169406

H 4.042868 -4.078512 3.573076

H 2.128224 -5.130600 4.920290

H 1.869722 -3.423180 4.781043

H -0.289178 -4.683789 4.180371

H -0.531844 -5.051761 1.760454

S266

KTMC(N3) + C6H8

=== 3RC_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.123576

N 2.141772 0.000000 0.167103

N 0.100437 -0.146328 -2.138866

N -2.098920 -0.157554 -0.257556

C 1.298683 -0.710834 2.422752

H 1.502129 -0.668927 3.502390

H 1.165775 -1.751890 2.129167

C 2.434248 -0.076441 1.652409

H 3.362946 -0.640337 1.811157

H 2.614620 0.941807 2.002852

C 2.655367 -1.251178 -0.519153

H 3.742057 -1.296818 -0.349926

H 2.185111 -2.101935 -0.025627

C 2.390181 -1.323624 -2.027889

H 2.833702 -2.269578 -2.365947

H 2.940325 -0.538864 -2.558901

C 0.926063 -1.371291 -2.480730

H 0.429421 -2.232904 -2.035478

H 0.903908 -1.484380 -3.575492

C -1.327082 -0.356067 -2.604110

H -1.720798 0.617568 -2.903088

H -1.326755 -0.993153 -3.497985

C -2.186554 -0.973804 -1.525629

H -1.842911 -1.981018 -1.289913

H -3.233478 -1.024498 -1.858017

C -2.785638 -0.951052 0.829476

H -2.436008 -1.981234 0.735948

H -3.864335 -0.932907 0.617607

C -2.514488 -0.462740 2.250250

H -2.723674 0.606753 2.363520

H -3.226969 -0.972452 2.912012

C -1.111219 -0.825289 2.729932

H -0.907729 -1.866771 2.472299

H -1.040424 -0.720407 3.822056

C -0.001780 1.362756 2.755161

H 0.137062 1.264134 3.839763

H 0.793601 1.976655 2.340832

H -0.948864 1.864443 2.565244

C 2.886577 1.207600 -0.335858

H 3.926915 1.158569 0.011310

H 2.397456 2.105377 0.035361

H 2.890359 1.241648 -1.418799

C 0.610900 1.047201 -2.900071

H 1.679577 1.167657 -2.767679

H 0.115877 1.942614 -2.531309

H 0.408802 0.903588 -3.969547

C -2.813277 1.151649 -0.433457

H -2.343651 1.740371 -1.216991

H -2.778042 1.727669 0.489345

H -3.862662 0.963548 -0.695662

N 0.027853 1.960292 -0.145183

N -0.516634 2.975059 0.267676

N -1.000917 3.983798 0.627613

O -0.011572 -1.662305 0.127444

H 0.185114 -4.284944 0.023273

C 0.171606 -5.125298 -0.691114

C -1.027531 -4.997740 -1.603055

C -0.945107 -4.987293 -2.943054

C 0.357987 -5.117857 -3.698935

C 1.563488 -5.180347 -2.787902

C 1.479326 -5.185522 -1.448180

H 0.067620 -6.030013 -0.067813

H -2.002240 -4.940857 -1.120670

H -1.850857 -4.917496 -3.542878

H 0.326970 -6.020541 -4.332634

H 0.466392 -4.286193 -4.416471

H 2.535685 -5.256660 -3.271644

S267

H 2.385449 -5.267190 -0.849911

=== 3TS_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.106371

N 2.133430 0.000000 0.180806

N 0.077576 -0.115849 -2.176250

N -2.127593 -0.111014 -0.275623

C 1.290803 -0.701963 2.446273

H 1.488879 -0.611816 3.524584

H 1.163643 -1.757879 2.218142

C 2.445084 -0.111236 1.663172

H 3.349761 -0.715783 1.807935

H 2.673882 0.893252 2.024491

C 2.641256 -1.230218 -0.549789

H 3.730143 -1.274227 -0.393076

H 2.187849 -2.094707 -0.071995

C 2.372404 -1.262218 -2.062191

H 2.854006 -2.177189 -2.434467

H 2.905669 -0.444669 -2.559528

C 0.911806 -1.326429 -2.533719

H 0.417884 -2.188905 -2.089045

H 0.903162 -1.430081 -3.629690

C -1.358307 -0.312714 -2.627082

H -1.740760 0.666921 -2.919955

H -1.374740 -0.945329 -3.524755

C -2.231982 -0.913837 -1.548386

H -1.904897 -1.923504 -1.306593

H -3.278418 -0.941443 -1.886895

C -2.828889 -0.889975 0.810987

H -2.514055 -1.929315 0.709541

H -3.909872 -0.835482 0.615659

C -2.527396 -0.416014 2.231091

H -2.710735 0.657206 2.350071

H -3.245574 -0.910707 2.898333

C -1.130445 -0.809628 2.705477

H -0.952181 -1.855646 2.453708

H -1.061151 -0.703796 3.798208

C -0.017808 1.369979 2.726729

H -0.000760 1.276489 3.820450

H 0.841904 1.956276 2.412442

H -0.916836 1.902799 2.424582

C 2.889034 1.204440 -0.319907

H 3.966827 1.031164 -0.199082

H 2.613329 2.090477 0.247172

H 2.678969 1.389131 -1.365878

C 0.576639 1.084368 -2.938854

H 1.650841 1.198439 -2.836337

H 0.089515 1.976169 -2.550512

H 0.351084 0.956001 -4.005838

C -2.817075 1.214230 -0.439461

H -2.317934 1.814749 -1.193302

H -2.769991 1.772382 0.493436

H -3.867071 1.045532 -0.714531

N -0.129267 1.951130 -0.210729

N 0.414643 2.950545 0.236408

N 0.894945 3.952601 0.622935

O -0.140236 -1.783173 0.001818

H 0.284495 -2.891174 0.596799

C 0.484098 -4.125061 0.912231

C 1.699098 -4.287379 1.736744

C 1.653961 -4.638286 3.041835

C 0.366325 -4.943260 3.760508

C -0.840060 -4.916390 2.858936

C -0.771700 -4.567123 1.555062

H 0.598626 -4.476599 -0.121577

H 2.663227 -4.131969 1.257299

H 2.574434 -4.752964 3.609024

H 0.442041 -5.929632 4.249431

H 0.226434 -4.243886 4.605334

H -1.785755 -5.234271 3.290839

S268

H -1.664412 -4.603726 0.935764

=== 3I_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.119188

N 2.139981 0.000000 0.208882

N 0.098286 -0.159814 -2.152995

N -2.107175 -0.157929 -0.278082

C 1.297104 -0.677422 2.482936

H 1.488324 -0.560097 3.559951

H 1.193332 -1.746041 2.293158

C 2.448616 -0.090353 1.692250

H 3.355969 -0.688385 1.847202

H 2.669360 0.919836 2.043420

C 2.672257 -1.231468 -0.504337

H 3.761084 -1.253565 -0.342475

H 2.244093 -2.107602 -0.020738

C 2.406006 -1.282857 -2.016161

H 2.897884 -2.196512 -2.378399

H 2.928879 -0.463444 -2.521582

C 0.944652 -1.371538 -2.482239

H 0.460712 -2.225240 -2.010635

H 0.933691 -1.499680 -3.575570

C -1.327866 -0.381226 -2.618005

H -1.722905 0.589328 -2.924809

H -1.325478 -1.024720 -3.508109

C -2.192291 -0.985761 -1.535765

H -1.840378 -1.981913 -1.274803

H -3.237354 -1.041325 -1.874290

C -2.799313 -0.936050 0.815004

H -2.456829 -1.967835 0.729908

H -3.879238 -0.908189 0.608763

C -2.522718 -0.435059 2.231153

H -2.716806 0.638399 2.330737

H -3.243288 -0.926515 2.898296

C -1.127391 -0.807432 2.727517

H -0.938572 -1.858643 2.501136

H -1.066703 -0.679981 3.818663

C -0.033643 1.376881 2.723670

H -0.016122 1.297278 3.818551

H 0.820249 1.967925 2.402521

H -0.938700 1.894915 2.414035

C 2.894295 1.203405 -0.298459

H 3.971384 1.039041 -0.159664

H 2.604003 2.094549 0.253391

H 2.698099 1.372202 -1.349971

C 0.592170 1.030172 -2.931781

H 1.660217 1.171649 -2.803815

H 0.075918 1.920814 -2.579724

H 0.397732 0.869630 -4.000544

C -2.822854 1.149224 -0.467306

H -2.332903 1.746445 -1.230114

H -2.791644 1.724554 0.456231

H -3.867761 0.954672 -0.743769

N -0.151544 1.924360 -0.238897

N 0.374857 2.939248 0.200978

N 0.824165 3.963080 0.561039

O -0.123918 -1.854064 0.042846

H 0.369599 -2.402162 0.681766

C 1.311025 -4.743329 1.133589

C 2.420673 -4.577384 2.013194

C 2.251147 -4.513122 3.374868

C 0.893518 -4.650200 4.018521

C -0.232508 -4.794085 3.025289

C -0.006412 -4.848594 1.671399

H 1.470438 -4.841494 0.065021

H 3.422027 -4.520533 1.594545

H 3.109919 -4.404569 4.031176

H 0.895620 -5.520094 4.704791

H 0.701053 -3.797356 4.699598

H -1.239378 -4.902079 3.419816

S269

H -0.841786 -4.986330 0.990650

=== 5RC_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.218046

N 2.240910 0.000000 0.234085

N 0.160542 -0.209215 -2.234720

N -2.168355 -0.229516 -0.364991

C 1.291262 -0.729401 2.482119

H 1.511742 -0.713689 3.560182

H 1.143443 -1.763627 2.171136

C 2.460262 -0.104499 1.725970

H 3.368691 -0.692025 1.920428

H 2.650126 0.905109 2.097708

C 2.741510 -1.240527 -0.470395

H 3.826710 -1.313097 -0.292539

H 2.255033 -2.095368 0.002221

C 2.495040 -1.291620 -1.988882

H 2.991739 -2.208315 -2.334383

H 3.019352 -0.473103 -2.494463

C 1.045408 -1.407089 -2.491920

H 0.565976 -2.271029 -2.030548

H 1.073019 -1.572803 -3.581140

C -1.254026 -0.488233 -2.688620

H -1.675260 0.455839 -3.042214

H -1.231686 -1.172329 -3.548173

C -2.141471 -1.088784 -1.602811

H -1.771433 -2.072102 -1.311763

H -3.163395 -1.200413 -1.995840

C -2.809784 -0.998239 0.764884

H -2.436660 -2.023111 0.704801

H -3.894565 -1.019790 0.581110

C -2.530808 -0.443975 2.169958

H -2.700824 0.638175 2.215245

H -3.282351 -0.883098 2.839370

C -1.155345 -0.820446 2.740017

H -0.942653 -1.863615 2.495194

H -1.166307 -0.724007 3.836164

C 0.005944 1.348742 2.865676

H 0.156161 1.244765 3.949319

H 0.798791 1.966898 2.448398

H -0.943421 1.854071 2.690560

C 2.965866 1.222410 -0.242019

H 4.018990 1.177873 0.069061

H 2.484948 2.106866 0.172526

H 2.927724 1.296525 -1.324259

C 0.647063 0.993388 -2.984689

H 1.691886 1.188649 -2.764021

H 0.070820 1.864839 -2.678327

H 0.542088 0.827043 -4.066008

C -2.919160 1.040774 -0.612667

H -2.426953 1.627986 -1.385839

H -2.954384 1.641049 0.296069

H -3.947606 0.813998 -0.926440

N 0.015881 1.940872 -0.171063

N -0.601748 2.911184 0.252778

N -1.140708 3.887593 0.613527

O 0.017134 -1.663671 0.142703

H 0.224519 -4.330586 0.027897

C 0.268673 -5.168322 -0.688467

C -0.876039 -5.059370 -1.670497

C -0.713295 -5.045724 -3.003139

C 0.635266 -5.150114 -3.679199

C 1.785145 -5.189746 -2.697472

C 1.620819 -5.199824 -1.365176

H 0.143290 -6.075814 -0.073361

H -1.878793 -5.019288 -1.247335

H -1.582507 -4.991093 -3.656269

H 0.660208 -6.052184 -4.314021

H 0.770143 -4.314819 -4.388102

H 2.786184 -5.242876 -3.121944

S270

H 2.490774 -5.260506 -0.713195

=== 5TS_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.242173

N 2.248024 0.000000 0.243891

N 0.144792 -0.169782 -2.254138

N -2.205811 -0.174959 -0.377904

C 1.281136 -0.747861 2.497309

H 1.513357 -0.737843 3.573756

H 1.116174 -1.777510 2.183745

C 2.461544 -0.140892 1.737462

H 3.357042 -0.750558 1.922753

H 2.675199 0.857568 2.125197

C 2.752908 -1.215255 -0.497294

H 3.842074 -1.278800 -0.339733

H 2.286723 -2.086023 -0.036223

C 2.490340 -1.228624 -2.016794

H 3.011844 -2.118518 -2.396317

H 2.996281 -0.385141 -2.499035

C 1.041769 -1.352690 -2.529702

H 0.569298 -2.225771 -2.079856

H 1.079463 -1.501407 -3.621349

C -1.276082 -0.441236 -2.702157

H -1.686178 0.506602 -3.057693

H -1.264169 -1.123336 -3.564021

C -2.185258 -1.024844 -1.619779

H -1.835009 -2.011835 -1.322406

H -3.203880 -1.117543 -2.027948

C -2.853628 -0.924561 0.759536

H -2.513150 -1.959533 0.696268

H -3.942341 -0.913573 0.597089

C -2.542239 -0.378388 2.164396

H -2.675726 0.709031 2.204659

H -3.308494 -0.786884 2.836454

C -1.179596 -0.792293 2.747557

H -0.990443 -1.839200 2.504387

H -1.208077 -0.697281 3.843914

C 0.027143 1.347492 2.890809

H 0.171521 1.242964 3.975621

H 0.829650 1.954521 2.475825

H -0.911708 1.869914 2.710562

C 2.968199 1.238526 -0.200279

H 4.024683 1.191198 0.099581

H 2.487894 2.109517 0.242979

H 2.919849 1.346954 -1.279843

C 0.625359 1.049269 -2.982510

H 1.669916 1.243154 -2.758515

H 0.049112 1.912636 -2.654084

H 0.519697 0.910045 -4.067716

C -2.926077 1.112790 -0.620739

H -2.417098 1.694881 -1.386860

H -2.946135 1.709286 0.290606

H -3.960066 0.915842 -0.938218

N -0.026992 1.982113 -0.112329

N -0.593818 2.986987 0.292351

N -1.115164 3.972259 0.660514

O -0.028304 -1.751622 0.140059

H -0.017002 -3.166388 0.218258

C -0.026738 -4.387632 0.287359

C -0.140483 -4.908586 -1.097466

C 0.872996 -5.543856 -1.723267

C 2.189413 -5.837429 -1.054753

C 2.225892 -5.437535 0.396071

C 1.203278 -4.802089 1.006617

H -0.941760 -4.531819 0.879197

H -1.086647 -4.761741 -1.613617

H 0.745407 -5.906483 -2.740274

H 2.417630 -6.913175 -1.146564

H 3.013996 -5.348462 -1.605236

H 3.109452 -5.720586 0.962822

S271

H 1.265131 -4.575504 2.068637

=== 5I_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.253549

N 2.270276 0.000000 0.284798

N 0.173423 -0.178050 -2.261608

N -2.195771 -0.184363 -0.411538

C 1.270319 -0.758121 2.522184

H 1.492740 -0.752629 3.601437

H 1.103494 -1.788526 2.212387

C 2.470246 -0.166370 1.777260

H 3.350521 -0.798512 1.962554

H 2.704500 0.821198 2.182140

C 2.781355 -1.200791 -0.472046

H 3.869101 -1.270323 -0.302812

H 2.308296 -2.078944 -0.032675

C 2.535604 -1.191054 -1.995235

H 3.083867 -2.060057 -2.386053

H 3.022386 -0.324155 -2.456201

C 1.092592 -1.346733 -2.518402

H 0.631869 -2.218500 -2.053657

H 1.140487 -1.509430 -3.607907

C -1.239325 -0.478309 -2.722152

H -1.657049 0.457174 -3.102396

H -1.207165 -1.177413 -3.570077

C -2.156172 -1.052493 -1.639747

H -1.794699 -2.028005 -1.319372

H -3.169397 -1.161725 -2.058091

C -2.853379 -0.914996 0.730305

H -2.514576 -1.951304 0.682541

H -3.941882 -0.901583 0.563690

C -2.546448 -0.350312 2.131038

H -2.658222 0.740323 2.148949

H -3.327862 -0.732339 2.801603

C -1.196447 -0.777548 2.739914

H -1.015685 -1.827122 2.501087

H -1.244316 -0.680361 3.835801

C 0.030700 1.347214 2.897292

H 0.134995 1.248834 3.987533

H 0.860640 1.936941 2.510344

H -0.890997 1.885246 2.676326

C 2.993415 1.240540 -0.140752

H 4.068364 1.151777 0.073341

H 2.588536 2.098525 0.395015

H 2.863301 1.418644 -1.204684

C 0.639596 1.041440 -2.994618

H 1.663378 1.287800 -2.725286

H 0.007702 1.886162 -2.721482

H 0.593260 0.877192 -4.080880

C -2.907839 1.100800 -0.678697

H -2.382728 1.674592 -1.440285

H -2.931022 1.705660 0.227523

H -3.938974 0.905033 -1.007548

N -0.062023 1.929418 -0.099253

N -0.032798 3.132929 0.079605

N -0.006271 4.295129 0.240968

O -0.049292 -1.860115 0.133491

H 0.139428 -2.790242 0.350217

C -0.029966 -5.072571 0.676880

C 0.538159 -5.276439 -0.615529

C 1.896740 -5.357215 -0.795065

C 2.863417 -5.264600 0.359079

C 2.192348 -5.024961 1.688489

C 0.826100 -4.954143 1.812273

H -1.106897 -5.061255 0.803064

H -0.124133 -5.384424 -1.470843

H 2.311255 -5.532688 -1.784345

H 3.469091 -6.191484 0.410579

H 3.622749 -4.482012 0.165037

H 2.829213 -4.953495 2.566474

S272

H 0.382136 -4.823881 2.795407

=== 1RC_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.124213

N 2.137453 0.000000 0.163701

N 0.090154 -0.138445 -2.136496

N -2.100728 -0.152889 -0.246407

C 1.299255 -0.708381 2.422740

H 1.505039 -0.664766 3.501928

H 1.166746 -1.750200 2.130849

C 2.431891 -0.072534 1.648865

H 3.363350 -0.631598 1.808484

H 2.607502 0.947432 1.997047

C 2.647969 -1.250090 -0.525523

H 3.734763 -1.299359 -0.358274

H 2.176190 -2.101291 -0.033284

C 2.378681 -1.317802 -2.034240

H 2.820332 -2.263141 -2.375945

H 2.928223 -0.531548 -2.563756

C 0.913433 -1.362409 -2.485318

H 0.416506 -2.224781 -2.041535

H 0.889023 -1.471807 -3.580321

C -1.339976 -0.341658 -2.597293

H -1.732935 0.634763 -2.888223

H -1.345693 -0.973126 -3.495103

C -2.197213 -0.961969 -1.518552

H -1.855965 -1.971737 -1.289239

H -3.245721 -1.007771 -1.846815

C -2.787883 -0.948652 0.838662

H -2.441283 -1.979587 0.740754

H -3.867028 -0.927320 0.628734

C -2.513789 -0.464063 2.259577

H -2.723644 0.604933 2.375882

H -3.224258 -0.975814 2.922041

C -1.109207 -0.825839 2.734478

H -0.905629 -1.867523 2.477386

H -1.035557 -0.720125 3.826413

C -0.005727 1.363139 2.755118

H 0.131614 1.266226 3.840136

H 0.788865 1.979085 2.342374

H -0.953932 1.862330 2.563184

C 2.883715 1.207096 -0.338922

H 3.924404 1.156637 0.006933

H 2.397551 2.105285 0.034979

H 2.885990 1.243814 -1.421607

C 0.596088 1.058046 -2.896527

H 1.665173 1.179813 -2.769564

H 0.101315 1.952094 -2.524313

H 0.388890 0.918221 -3.965542

C -2.811838 1.159801 -0.412450

H -2.344803 1.751692 -1.195124

H -2.770424 1.731054 0.513293

H -3.863345 0.977488 -0.670553

N 0.046036 1.940902 -0.148641

N -0.481353 2.975005 0.226177

N -0.945058 4.001883 0.551765

O -0.018195 -1.665663 0.122963

H 0.200219 -4.301028 -0.017729

C 0.211455 -5.123040 -0.752025

C -0.957873 -4.973250 -1.698589

C -0.832204 -4.928667 -3.034568

C 0.495275 -5.035052 -3.750818

C 1.671116 -5.113037 -2.802882

C 1.543530 -5.154606 -1.467320

H 0.089559 -6.042962 -0.155162

H -1.947503 -4.926711 -1.246321

H -1.718212 -4.845124 -3.661509

H 0.490133 -5.922157 -4.406721

H 0.621968 -4.185428 -4.443989

H 2.659146 -5.168915 -3.256374

S273

H 2.430499 -5.241408 -0.841728

=== 1TS_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.147751

N 2.134800 0.000000 0.176492

N 0.081784 -0.115175 -2.142186

N -2.116574 -0.122602 -0.232703

C 1.288453 -0.730537 2.439565

H 1.502965 -0.689776 3.517552

H 1.132345 -1.765823 2.143198

C 2.432534 -0.113755 1.663146

H 3.348474 -0.701680 1.806227

H 2.641685 0.893220 2.028844

C 2.652997 -1.225784 -0.543848

H 3.741561 -1.270646 -0.385398

H 2.196483 -2.087853 -0.061658

C 2.382892 -1.262106 -2.054001

H 2.851412 -2.184237 -2.421485

H 2.916108 -0.449431 -2.558885

C 0.920896 -1.316423 -2.517258

H 0.426164 -2.196176 -2.112427

H 0.910629 -1.399460 -3.615428

C -1.354068 -0.326886 -2.590597

H -1.746178 0.646534 -2.890697

H -1.368179 -0.966676 -3.482722

C -2.216556 -0.931473 -1.502712

H -1.882685 -1.939033 -1.262519

H -3.264263 -0.972571 -1.835268

C -2.808824 -0.901353 0.861690

H -2.470718 -1.934265 0.771788

H -3.889096 -0.866982 0.658658

C -2.520439 -0.409556 2.278953

H -2.705080 0.665265 2.384950

H -3.244483 -0.896583 2.945357

C -1.125565 -0.798364 2.763078

H -0.942931 -1.843731 2.511551

H -1.056323 -0.684749 3.854820

C 0.028661 1.358566 2.786411

H 0.188481 1.255478 3.868117

H 0.823893 1.967025 2.363066

H -0.914785 1.874340 2.620470

C 2.878194 1.220728 -0.297357

H 3.932064 1.140977 0.000942

H 2.424106 2.107230 0.138560

H 2.829923 1.314874 -1.375551

C 0.572874 1.089862 -2.901278

H 1.638091 1.231703 -2.759623

H 0.060739 1.976204 -2.535478

H 0.381145 0.944174 -3.972743

C -2.818551 1.194270 -0.405207

H -2.343828 1.781491 -1.186930

H -2.776391 1.767115 0.519143

H -3.870896 1.019718 -0.665971

N 0.030422 1.950646 -0.178923

N -0.493644 2.927268 0.344961

N -0.963276 3.912756 0.780088

O -0.095900 -1.779195 0.257976

H 0.125053 -3.049173 -0.243091

C 0.165120 -4.286423 -0.448892

C -0.827837 -4.622109 -1.498040

C -0.478017 -5.097069 -2.713481

C 0.948906 -5.390481 -3.097122

C 1.923501 -5.180519 -1.966708

C 1.553653 -4.700060 -0.759036

H -0.156944 -4.575312 0.561014

H -1.879500 -4.480642 -1.257372

H -1.243407 -5.329422 -3.450411

H 1.025477 -6.429704 -3.461668

H 1.242105 -4.784352 -3.974257

H 2.954171 -5.479497 -2.143233

S274

H 2.291572 -4.618206 0.036492

=== 1I_H (N3) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.122852

N 2.146411 0.000000 0.203451

N 0.089690 -0.167081 -2.153807

N -2.109719 -0.165228 -0.279570

C 1.286892 -0.720641 2.448251

H 1.475324 -0.673238 3.530559

H 1.141170 -1.757109 2.150097

C 2.441142 -0.105469 1.689428

H 3.353565 -0.696595 1.842008

H 2.651597 0.902107 2.054646

C 2.653822 -1.246674 -0.502501

H 3.739035 -1.300924 -0.326862

H 2.164045 -2.092863 -0.024354

C 2.405934 -1.289082 -2.017268

H 2.891019 -2.207023 -2.377005

H 2.939002 -0.474454 -2.519741

C 0.951628 -1.363296 -2.508130

H 0.472414 -2.257862 -2.113363

H 0.959980 -1.450699 -3.605682

C -1.335795 -0.381244 -2.630925

H -1.717747 0.589983 -2.951029

H -1.335943 -1.035905 -3.512395

C -2.232012 -0.957551 -1.555836

H -1.977649 -1.996801 -1.344685

H -3.276528 -0.947851 -1.901399

C -2.809213 -0.940202 0.815906

H -2.486513 -1.979954 0.735069

H -3.888996 -0.902593 0.610643

C -2.522806 -0.444979 2.231864

H -2.718570 0.627891 2.334514

H -3.242243 -0.937765 2.899237

C -1.124640 -0.819347 2.717616

H -0.922857 -1.858649 2.457655

H -1.063562 -0.714153 3.810543

C -0.012617 1.360149 2.757344

H 0.026991 1.259828 3.849848

H 0.837913 1.953289 2.432356

H -0.920849 1.892267 2.479925

C 2.919077 1.194665 -0.290209

H 3.991600 1.028660 -0.120459

H 2.617855 2.091237 0.247183

H 2.758223 1.358467 -1.348964

C 0.588427 1.037376 -2.913377

H 1.652658 1.180566 -2.764418

H 0.064940 1.921571 -2.557745

H 0.409863 0.887703 -3.986531

C -2.809118 1.158061 -0.443051

H -2.330431 1.749584 -1.217152

H -2.740366 1.727644 0.480832

H -3.864297 0.981001 -0.690697

N -0.137885 1.921638 -0.229577

N 0.383641 2.924553 0.244630

N 0.835311 3.936023 0.634819

O 0.049234 -1.843220 0.258293

H -0.418205 -2.463254 -0.332227

C -1.269369 -4.921837 -1.301102

C -2.152160 -4.714681 -2.400879

C -1.711474 -4.796102 -3.698619

C -0.283104 -5.136054 -4.037886

C 0.592465 -5.324890 -2.826003

C 0.100039 -5.228886 -1.547927

H -1.651114 -4.914677 -0.284935

H -3.202149 -4.512584 -2.203441

H -2.403788 -4.657255 -4.524324

H -0.257609 -6.051508 -4.662016

H 0.147654 -4.367974 -4.709091

H 1.634133 -5.583189 -2.995689

S275

H 0.758654 -5.410532 -0.702987

KTMC(F) + C6H8

=== 3RC_H (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.090664

N 2.118490 0.000000 0.153319

N 0.078021 0.009958 -2.118470

N -2.073608 0.000234 -0.229216

C 1.274256 -0.747280 2.395717

H 1.474076 -0.717063 3.476542

H 1.112528 -1.782499 2.094026

C 2.427050 -0.135703 1.632938

H 3.335965 -0.737011 1.761869

H 2.644754 0.863505 2.015097

C 2.632338 -1.209757 -0.598649

H 3.721215 -1.260373 -0.446210

H 2.169470 -2.084115 -0.139718

C 2.348284 -1.208800 -2.107510

H 2.764770 -2.148688 -2.493363

H 2.916215 -0.415402 -2.606694

C 0.881326 -1.195379 -2.559061

H 0.368474 -2.078375 -2.178588

H 0.857051 -1.225188 -3.659063

C -1.357656 -0.128367 -2.591826

H -1.714938 0.869505 -2.853830

H -1.381462 -0.734454 -3.505876

C -2.240195 -0.743753 -1.531254

H -1.959236 -1.781819 -1.350372

H -3.293457 -0.709269 -1.845426

C -2.819018 -0.782238 0.823911

H -2.538706 -1.829818 0.692620

H -3.893093 -0.683056 0.609643

C -2.526082 -0.364629 2.261850

H -2.708042 0.703029 2.423564

H -3.246504 -0.886168 2.905666

C -1.130303 -0.780896 2.715756

H -0.970118 -1.829385 2.454107

H -1.037863 -0.679500 3.806869

C 0.036864 1.385342 2.670714

H 0.213757 1.321454 3.752394

H 0.807375 1.979933 2.190877

H -0.910831 1.884838 2.483523

C 2.813199 1.258470 -0.300933

H 3.810835 1.308747 0.151469

H 2.203151 2.111241 -0.008199

H 2.935835 1.266515 -1.377818

C 0.602688 1.273823 -2.750055

H 1.686323 1.290863 -2.739918

H 0.231294 2.123691 -2.180231

H 0.274610 1.321723 -3.795365

C -2.643390 1.387146 -0.325042

H -2.085732 1.980424 -1.042366

H -2.554138 1.886959 0.636633

H -3.700905 1.325418 -0.613404

F 0.037822 1.862451 -0.026115

O -0.053446 -1.663395 0.056418

H 0.022578 -4.247514 -0.341015

C -0.066474 -5.013436 -1.128817

C -1.291434 -4.732168 -1.968613

C -1.261429 -4.585137 -3.302764

C 0.002248 -4.700513 -4.125881

C 1.237204 -4.920286 -3.280913

C 1.204904 -5.062987 -1.946498

H -0.196756 -5.967875 -0.590864

H -2.241353 -4.674101 -1.439311

H -2.184942 -4.406810 -3.851231

H -0.103244 -5.527690 -4.848452

H 0.128244 -3.803264 -4.756513

H 2.184336 -4.991581 -3.812627

S276

H 2.128206 -5.248502 -1.399930

=== 3TS_H (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.082229

N 2.114276 0.000000 0.168978

N 0.069607 0.046323 -2.139434

N -2.087460 0.050355 -0.248894

C 1.263573 -0.750821 2.409951

H 1.459269 -0.699332 3.491318

H 1.105366 -1.794149 2.144773

C 2.431437 -0.169448 1.644090

H 3.319539 -0.803213 1.760974

H 2.686741 0.815766 2.038832

C 2.644268 -1.176923 -0.622397

H 3.736704 -1.206390 -0.485909

H 2.221189 -2.079039 -0.183636

C 2.351624 -1.144187 -2.131708

H 2.798218 -2.060370 -2.542083

H 2.904012 -0.327134 -2.608865

C 0.885356 -1.144545 -2.592722

H 0.377906 -2.026958 -2.204647

H 0.867374 -1.168969 -3.693210

C -1.367515 -0.088531 -2.613205

H -1.716391 0.910251 -2.882625

H -1.396590 -0.696621 -3.526338

C -2.265404 -0.685820 -1.552747

H -1.995491 -1.722936 -1.358806

H -3.316552 -0.632340 -1.872134

C -2.850907 -0.712717 0.804727

H -2.601196 -1.766426 0.669319

H -3.923919 -0.582213 0.601088

C -2.537377 -0.305367 2.242397

H -2.689778 0.766806 2.403757

H -3.270516 -0.804987 2.889367

C -1.152195 -0.754146 2.702092

H -1.016680 -1.806247 2.445361

H -1.065785 -0.653339 3.794129

C 0.049473 1.388775 2.658628

H 0.199612 1.325260 3.744572

H 0.844540 1.965188 2.196868

H -0.880858 1.909829 2.446824

C 2.800242 1.274697 -0.257294

H 3.819222 1.295805 0.148432

H 2.214267 2.118864 0.099407

H 2.868133 1.335273 -1.336770

C 0.590110 1.319799 -2.757223

H 1.673707 1.345445 -2.739691

H 0.211656 2.161981 -2.181651

H 0.270455 1.378402 -3.804886

C -2.631401 1.447531 -0.346630

H -2.045997 2.037042 -1.044350

H -2.557864 1.939498 0.620535

H -3.683439 1.408909 -0.659220

F 0.041453 1.863284 -0.023775

O -0.197140 -1.768526 -0.078225

H 0.200231 -2.901925 0.460399

C 0.365674 -4.153570 0.748957

C 1.267998 -4.690749 -0.291264

C 2.514961 -5.134978 -0.017911

C 3.076108 -5.182406 1.379422

C 2.080568 -4.775044 2.433814

C 0.838266 -4.333160 2.136063

H -0.689557 -4.418427 0.600378

H 0.896249 -4.714996 -1.312531

H 3.146405 -5.518474 -0.816012

H 3.444256 -6.199855 1.595834

H 3.984585 -4.556401 1.448250

H 2.383216 -4.896708 3.470814

H 0.142427 -4.109902 2.942245

S277

=== 3I_H (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.093086

N 2.125143 0.000000 0.194568

N 0.080006 -0.004384 -2.126288

N -2.076157 -0.000394 -0.259999

C 1.264298 -0.740900 2.440752

H 1.453540 -0.673307 3.522263

H 1.108626 -1.792773 2.200178

C 2.438204 -0.171611 1.672144

H 3.319999 -0.813135 1.791828

H 2.699942 0.810892 2.068835

C 2.693516 -1.161031 -0.596451

H 3.786456 -1.151792 -0.464373

H 2.319915 -2.082411 -0.150121

C 2.389891 -1.147529 -2.102709

H 2.855755 -2.056176 -2.507761

H 2.916055 -0.318875 -2.589318

C 0.920339 -1.191853 -2.548573

H 0.433232 -2.072106 -2.129463

H 0.893430 -1.249026 -3.647479

C -1.348399 -0.182400 -2.613506

H -1.717676 0.800791 -2.912337

H -1.353088 -0.814109 -3.510580

C -2.234736 -0.775914 -1.542534

H -1.937738 -1.799444 -1.319089

H -3.286393 -0.757403 -1.864154

C -2.837752 -0.750187 0.806457

H -2.573757 -1.802681 0.693581

H -3.910399 -0.634487 0.592508

C -2.537542 -0.311653 2.237748

H -2.691666 0.763623 2.377081

H -3.275022 -0.798780 2.889361

C -1.155592 -0.752184 2.714048

H -1.017435 -1.806062 2.464833

H -1.075086 -0.640964 3.805356

C 0.042555 1.394348 2.655860

H 0.174304 1.343779 3.744732

H 0.847244 1.963996 2.202358

H -0.883409 1.912701 2.420991

C 2.794773 1.286533 -0.224182

H 3.813830 1.319601 0.180440

H 2.198448 2.121739 0.135944

H 2.858957 1.353004 -1.303940

C 0.581405 1.264915 -2.764881

H 1.660378 1.338266 -2.693129

H 0.143500 2.113055 -2.242797

H 0.311215 1.273558 -3.828153

C -2.643004 1.384268 -0.395166

H -2.071969 1.963163 -1.113731

H -2.573311 1.904835 0.557362

H -3.695251 1.320885 -0.702650

F 0.030754 1.841886 -0.030531

O -0.188496 -1.848009 -0.006688

H 0.451559 -2.439524 0.435323

C 1.282777 -4.831796 0.534519

C 1.759371 -5.044201 -0.792011

C 3.101871 -5.088443 -1.071357

C 4.148818 -4.939220 0.002676

C 3.571405 -4.688300 1.371520

C 2.216488 -4.657741 1.595988

H 0.216784 -4.841343 0.736328

H 1.038067 -5.190747 -1.591262

H 3.447047 -5.277085 -2.084243

H 4.785887 -5.845619 0.029269

H 4.867631 -4.140509 -0.266043

H 4.268868 -4.574525 2.196707

H 1.845078 -4.524066 2.609332

=== 5RC_H (F) ===

S278

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.179331

N 2.215251 0.000000 0.215654

N 0.136468 -0.033698 -2.218200

N -2.148432 -0.042581 -0.342789

C 1.264984 -0.765708 2.452952

H 1.482514 -0.757822 3.531741

H 1.087058 -1.795316 2.140052

C 2.453312 -0.173021 1.700166

H 3.334837 -0.809469 1.856664

H 2.695124 0.811662 2.106555

C 2.719685 -1.193879 -0.561272

H 3.806910 -1.270303 -0.399878

H 2.241914 -2.075560 -0.130080

C 2.457250 -1.162759 -2.078812

H 2.930755 -2.071171 -2.475231

H 2.998087 -0.332104 -2.546291

C 1.002377 -1.217086 -2.580961

H 0.511481 -2.107449 -2.185658

H 1.023076 -1.296196 -3.679827

C -1.288164 -0.241456 -2.686493

H -1.668421 0.729868 -3.011034

H -1.289621 -0.899251 -3.565721

C -2.207040 -0.832530 -1.621492

H -1.908498 -1.855355 -1.387820

H -3.238761 -0.846552 -2.004677

C -2.853949 -0.804666 0.749390

H -2.557779 -1.851642 0.647866

H -3.936407 -0.737085 0.561630

C -2.546500 -0.331196 2.177036

H -2.687775 0.750405 2.278631

H -3.303766 -0.785312 2.829854

C -1.178725 -0.770539 2.717963

H -1.015313 -1.820722 2.463424

H -1.167172 -0.680014 3.814847

C 0.045468 1.375738 2.764609

H 0.195784 1.314319 3.851425

H 0.842146 1.956913 2.307367

H -0.887587 1.895203 2.554352

C 2.887101 1.274854 -0.203043

H 3.906592 1.315796 0.202470

H 2.293410 2.116025 0.153519

H 2.950874 1.337493 -1.284516

C 0.632981 1.241480 -2.833643

H 1.708861 1.327996 -2.720739

H 0.167259 2.083013 -2.321805

H 0.399200 1.258525 -3.906325

C -2.740257 1.321562 -0.504759

H -2.172421 1.897961 -1.230579

H -2.688062 1.860144 0.439658

H -3.788541 1.237860 -0.823436

F 0.006883 1.845571 -0.031438

O -0.037389 -1.661658 0.067921

H 0.033341 -4.192420 -0.173912

C -0.002372 -5.003563 -0.920186

C -1.177683 -4.785061 -1.845504

C -1.069308 -4.710182 -3.181560

C 0.242300 -4.852261 -3.920439

C 1.426051 -5.012484 -2.993064

C 1.315479 -5.083228 -1.657156

H -0.156433 -5.926992 -0.336209

H -2.158450 -4.711875 -1.377543

H -1.960113 -4.574482 -3.792454

H 0.188283 -5.716595 -4.603946

H 0.397683 -3.986926 -4.587955

H 2.403832 -5.101934 -3.462899

H 2.206174 -5.228502 -1.047927

=== 5TS_H (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.200379

S279

N 2.229220 0.000000 0.229296

N 0.127791 0.009051 -2.242697

N -2.174447 0.011574 -0.356052

C 1.253603 -0.787484 2.463433

H 1.477668 -0.792149 3.541574

H 1.056239 -1.809435 2.141040

C 2.456420 -0.212978 1.712826

H 3.320484 -0.875197 1.859946

H 2.725389 0.755872 2.139303

C 2.735876 -1.166145 -0.583543

H 3.826423 -1.237196 -0.440402

H 2.274961 -2.064545 -0.170936

C 2.459518 -1.096297 -2.100326

H 2.959776 -1.976740 -2.527588

H 2.981404 -0.240700 -2.542926

C 1.005757 -1.160900 -2.613802

H 0.518048 -2.057066 -2.227576

H 1.038459 -1.230177 -3.713465

C -1.300890 -0.195970 -2.704375

H -1.674938 0.775995 -3.033901

H -1.311645 -0.855230 -3.583080

C -2.233424 -0.772267 -1.637717

H -1.944870 -1.794688 -1.395766

H -3.262136 -0.776171 -2.030765

C -2.888874 -0.732949 0.741131

H -2.623272 -1.787091 0.636070

H -3.972327 -0.635877 0.570670

C -2.554271 -0.270517 2.169192

H -2.659718 0.815583 2.266705

H -3.326322 -0.695683 2.824141

C -1.200281 -0.746910 2.720595

H -1.057476 -1.798217 2.461411

H -1.204277 -0.663819 3.818508

C 0.069133 1.370543 2.794541

H 0.218834 1.302857 3.881514

H 0.873783 1.942397 2.339616

H -0.854661 1.906992 2.586671

C 2.895392 1.289468 -0.153998

H 3.921345 1.320317 0.236641

H 2.303395 2.116581 0.236021

H 2.940558 1.391471 -1.234116

C 0.621035 1.293209 -2.841940

H 1.691160 1.398826 -2.693154

H 0.129880 2.126598 -2.341569

H 0.420266 1.311663 -3.921791

C -2.737561 1.387053 -0.520739

H -2.135947 1.959169 -1.222116

H -2.700607 1.916514 0.429670

H -3.779036 1.329423 -0.868120

F 0.019597 1.886014 -0.018695

O -0.073975 -1.740184 0.057093

H -0.086736 -3.171192 0.025368

C -0.097788 -4.382212 -0.005634

C -0.693389 -4.783603 -1.307358

C 0.026248 -5.353070 -2.295912

C 1.485516 -5.696439 -2.151846

C 2.028560 -5.426483 -0.772623

C 1.296024 -4.852788 0.204048

H -0.753962 -4.594497 0.850249

H -1.755452 -4.598535 -1.450725

H -0.452628 -5.624401 -3.233577

H 1.641113 -6.758898 -2.407409

H 2.081645 -5.155215 -2.909580

H 3.045844 -5.754642 -0.571011

H 1.725848 -4.721576 1.194886

=== 5I_H (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.209685

N 2.237751 0.000000 0.242304

N 0.135041 0.023946 -2.249805

S280

N -2.180879 0.023206 -0.372346

C 1.244698 -0.804205 2.464951

H 1.467459 -0.826610 3.543370

H 1.036485 -1.818480 2.125899

C 2.457973 -0.235883 1.723945

H 3.312118 -0.912606 1.864641

H 2.740276 0.724015 2.162869

C 2.742516 -1.155944 -0.585156

H 3.831651 -1.238539 -0.435436

H 2.268788 -2.054770 -0.187241

C 2.477653 -1.059361 -2.103462

H 2.992229 -1.923958 -2.546382

H 2.989980 -0.187253 -2.524418

C 1.026449 -1.132961 -2.626305

H 0.546568 -2.037483 -2.249276

H 1.065712 -1.194739 -3.726429

C -1.290703 -0.194042 -2.716914

H -1.667844 0.772901 -3.058157

H -1.292721 -0.861355 -3.589818

C -2.230389 -0.765098 -1.651351

H -1.943010 -1.786339 -1.402746

H -3.256056 -0.773820 -2.053144

C -2.892173 -0.718208 0.727774

H -2.621821 -1.771936 0.628035

H -3.976553 -0.626299 0.558902

C -2.558100 -0.248050 2.155605

H -2.651175 0.840150 2.243414

H -3.337726 -0.659888 2.810336

C -1.210639 -0.735294 2.719512

H -1.075629 -1.787581 2.459751

H -1.225052 -0.653014 3.817572

C 0.085887 1.363213 2.814534

H 0.222636 1.287248 3.902803

H 0.907247 1.922206 2.372778

H -0.825360 1.918508 2.599224

C 2.912187 1.288732 -0.120777

H 3.950858 1.292317 0.236862

H 2.349042 2.112670 0.315325

H 2.920496 1.426790 -1.197668

C 0.616161 1.316761 -2.837420

H 1.681557 1.441015 -2.668334

H 0.102512 2.138862 -2.340632

H 0.432988 1.337320 -3.920507

C -2.752055 1.393009 -0.543087

H -2.175016 1.955330 -1.273168

H -2.687088 1.937787 0.397190

H -3.803038 1.328780 -0.860026

F 0.022759 1.883334 -0.009997

O -0.084079 -1.843401 0.065323

H -0.130120 -2.814202 -0.004973

C -0.623362 -5.044256 -0.020767

C -0.691203 -5.065995 -1.446285

C 0.426267 -5.289835 -2.212283

C 1.778193 -5.551054 -1.596909

C 1.774257 -5.502215 -0.089563

C 0.626456 -5.272341 0.628805

H -1.528091 -4.922676 0.565993

H -1.653543 -4.920286 -1.930293

H 0.353065 -5.322641 -3.295720

H 2.156782 -6.535414 -1.935742

H 2.528247 -4.842924 -2.002189

H 2.714031 -5.691658 0.421133

H 0.662184 -5.279483 1.714955

=== 1RC_H (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.090747

N 2.117853 0.000000 0.152103

N 0.076021 0.014450 -2.117677

N -2.074189 0.005370 -0.223822

C 1.275451 -0.746078 2.396535

S281

H 1.475407 -0.714739 3.477141

H 1.113910 -1.781943 2.097147

C 2.427173 -0.134397 1.632800

H 3.337470 -0.733093 1.762681

H 2.643023 0.865549 2.013670

C 2.629731 -1.212035 -0.599926

H 3.718799 -1.263369 -0.450546

H 2.168362 -2.084919 -0.136470

C 2.341809 -1.214383 -2.108118

H 2.754942 -2.155999 -2.493357

H 2.913089 -0.425095 -2.609658

C 0.875093 -1.194307 -2.560610

H 0.357522 -2.075498 -2.182253

H 0.851741 -1.222543 -3.660444

C -1.362540 -0.116932 -2.588514

H -1.716306 0.883574 -2.844362

H -1.391447 -0.717467 -3.505877

C -2.246103 -0.732760 -1.529219

H -1.970568 -1.772916 -1.352874

H -3.299572 -0.692655 -1.841478

C -2.821392 -0.778477 0.828499

H -2.545306 -1.826692 0.693246

H -3.895206 -0.675637 0.615584

C -2.526383 -0.366647 2.267286

H -2.711080 0.699747 2.433997

H -3.245256 -0.891320 2.910165

C -1.129817 -0.780999 2.719117

H -0.968746 -1.829948 2.459821

H -1.035597 -0.678188 3.809778

C 0.035370 1.386836 2.668960

H 0.222958 1.326633 3.748844

H 0.797001 1.985458 2.180197

H -0.916902 1.880901 2.491338

C 2.814644 1.256963 -0.304756

H 3.813449 1.307248 0.144899

H 2.207849 2.111668 -0.011013

H 2.934673 1.264768 -1.381692

C 0.606910 1.276118 -2.750051

H 1.690603 1.284351 -2.748046

H 0.246666 2.128012 -2.176251

H 0.272477 1.331543 -3.792832

C -2.640375 1.394783 -0.312655

H -2.076175 1.992831 -1.020670

H -2.557372 1.886668 0.653527

H -3.696015 1.338981 -0.608258

F 0.038319 1.860034 -0.021267

O -0.057797 -1.666309 0.053952

H -0.053552 -4.246946 -0.390756

C -0.156174 -5.002593 -1.186593

C -1.372002 -4.690570 -2.027499

C -1.336966 -4.538057 -3.360423

C -0.076495 -4.674870 -4.182729

C 1.150942 -4.921226 -3.335957

C 1.113705 -5.070244 -2.002979

H -0.306627 -5.958719 -0.656909

H -2.322171 -4.616875 -1.500249

H -2.256458 -4.339466 -3.908483

H -0.196923 -5.497450 -4.908013

H 0.067868 -3.779298 -4.811465

H 2.097836 -5.008546 -3.865715

H 2.032678 -5.277007 -1.456910

=== 1TS_H (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.082183

N 2.110797 0.000000 0.173848

N 0.067734 0.039297 -2.142169

N -2.084344 0.044053 -0.255647

C 1.255684 -0.765201 2.409963

H 1.450814 -0.716622 3.491639

H 1.081344 -1.806707 2.145251

S282

C 2.429946 -0.192262 1.646312

H 3.308327 -0.840996 1.751047

H 2.702555 0.783447 2.052658

C 2.653937 -1.162713 -0.629483

H 3.746242 -1.181765 -0.490861

H 2.240634 -2.069312 -0.191666

C 2.362488 -1.121635 -2.137933

H 2.826123 -2.024701 -2.559135

H 2.900767 -0.290678 -2.607120

C 0.895746 -1.142936 -2.595639

H 0.400227 -2.030575 -2.203156

H 0.874239 -1.170551 -3.695977

C -1.366933 -0.112441 -2.618009

H -1.724911 0.880154 -2.898520

H -1.389514 -0.730220 -3.524718

C -2.258907 -0.706573 -1.551126

H -1.979947 -1.740002 -1.346489

H -3.311177 -0.666941 -1.868964

C -2.850573 -0.707705 0.804406

H -2.600624 -1.762678 0.679956

H -3.922813 -0.578359 0.595903

C -2.539465 -0.285482 2.238430

H -2.684649 0.789771 2.386639

H -3.278709 -0.771645 2.888840

C -1.159318 -0.739554 2.707241

H -1.027798 -1.795426 2.467038

H -1.074822 -0.626141 3.798254

C 0.063703 1.389028 2.655083

H 0.191583 1.326185 3.743903

H 0.878626 1.950483 2.210148

H -0.852425 1.925457 2.422252

C 2.787661 1.284144 -0.235602

H 3.813175 1.297598 0.153642

H 2.207206 2.120337 0.147397

H 2.835305 1.368629 -1.314546

C 0.575621 1.318723 -2.758068

H 1.658936 1.356140 -2.739590

H 0.188662 2.156243 -2.181463

H 0.256540 1.376111 -3.805932

C -2.627720 1.440126 -0.368429

H -2.043633 2.021081 -1.074171

H -2.551742 1.943649 0.592503

H -3.680263 1.398522 -0.678973

F 0.040700 1.860250 -0.025189

O -0.197203 -1.787509 -0.075679

H 0.214304 -2.971208 0.529161

C 0.418993 -4.159595 0.845208

C 1.821359 -4.520202 0.524851

C 2.732827 -4.830694 1.471080

C 2.398445 -4.897488 2.938921

C 0.934694 -4.681726 3.224166

C 0.039017 -4.371152 2.262709

H -0.308140 -4.582529 0.136931

H 2.106824 -4.536436 -0.524659

H 3.749520 -5.090253 1.185814

H 2.712540 -5.874310 3.344495

H 3.009861 -4.170515 3.504580

H 0.605580 -4.829804 4.249836

H -1.014322 -4.278933 2.518485

=== 1I_H (F) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.089958

N 2.113182 0.000000 0.189846

N 0.079724 -0.000064 -2.128716

N -2.072088 -0.002168 -0.258317

C 1.269723 -0.727518 2.446519

H 1.462783 -0.637293 3.525891

H 1.125770 -1.788047 2.236753

C 2.435146 -0.156717 1.665172

H 3.325034 -0.787656 1.784755

S283

H 2.690470 0.831945 2.051323

C 2.669164 -1.172185 -0.593183

H 3.760254 -1.184559 -0.445556

H 2.258902 -2.082884 -0.156244

C 2.385222 -1.145916 -2.103203

H 2.857102 -2.048673 -2.515948

H 2.916533 -0.312192 -2.575683

C 0.918510 -1.184831 -2.559252

H 0.430840 -2.067786 -2.146860

H 0.897141 -1.231556 -3.658938

C -1.348334 -0.175902 -2.613163

H -1.719249 0.808533 -2.906549

H -1.355346 -0.804420 -3.512861

C -2.230791 -0.774957 -1.542087

H -1.927553 -1.797277 -1.321170

H -3.283638 -0.759329 -1.860168

C -2.826486 -0.760300 0.806017

H -2.551333 -1.810086 0.691114

H -3.900087 -0.655405 0.590554

C -2.533898 -0.321450 2.239216

H -2.695842 0.752566 2.378578

H -3.269722 -0.815471 2.887832

C -1.149784 -0.751336 2.719983

H -1.006618 -1.809883 2.491697

H -1.070303 -0.626473 3.810215

C 0.033267 1.398097 2.645043

H 0.156045 1.351569 3.735262

H 0.839380 1.968096 2.194611

H -0.892099 1.912564 2.399304

C 2.783250 1.281393 -0.242143

H 3.810228 1.305344 0.143021

H 2.198809 2.119233 0.131472

H 2.825300 1.350188 -1.322468

C 0.577167 1.272611 -2.764066

H 1.659744 1.329061 -2.729942

H 0.167864 2.116445 -2.212076

H 0.272640 1.301343 -3.817603

C -2.644762 1.379685 -0.388724

H -2.079698 1.960328 -1.110814

H -2.570650 1.900211 0.563585

H -3.698603 1.311559 -0.690193

F 0.030794 1.846100 -0.030794

O -0.170317 -1.846700 -0.042858

H 0.285566 -2.437480 0.585087

C 0.093602 -4.767555 1.691445

C 1.056526 -4.941130 0.653652

C 2.399415 -5.031476 0.930554

C 2.930300 -4.980397 2.341714

C 1.857137 -4.766619 3.379853

C 0.526825 -4.684624 3.046633

H -0.963714 -4.741555 1.451790

H 0.712478 -5.016353 -0.374127

H 3.117321 -5.188828 0.129891

H 3.481654 -5.915570 2.565163

H 3.714243 -4.202673 2.432016

H 2.168509 -4.716820 4.419590

H -0.215846 -4.570327 3.831936

KTMC(NCS) + C6H8

=== 3RC_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.124608

N 2.141466 0.000000 0.178042

N 0.085103 -0.114894 -2.138968

N -2.099999 -0.126282 -0.252254

C 1.288611 -0.726556 2.428493

H 1.488608 -0.688950 3.508755

H 1.143229 -1.765950 2.134430

C 2.435136 -0.104527 1.664659

H 3.353190 -0.687217 1.813348

S284

H 2.635288 0.904459 2.030109

C 2.653148 -1.238783 -0.534663

H 3.739998 -1.286146 -0.369671

H 2.186238 -2.098225 -0.053501

C 2.383130 -1.281822 -2.043883

H 2.833767 -2.216055 -2.403948

H 2.926797 -0.482187 -2.559209

C 0.919396 -1.330988 -2.498363

H 0.425566 -2.201632 -2.068641

H 0.898823 -1.426005 -3.594324

C -1.345520 -0.325670 -2.605548

H -1.737517 0.646334 -2.910992

H -1.345452 -0.968147 -3.494824

C -2.208391 -0.933891 -1.524535

H -1.881414 -1.948251 -1.295657

H -3.257555 -0.966506 -1.851165

C -2.798938 -0.911087 0.834411

H -2.469238 -1.947588 0.737814

H -3.876959 -0.873467 0.622918

C -2.520630 -0.429244 2.255129

H -2.716074 0.642207 2.370432

H -3.239373 -0.930233 2.916537

C -1.122719 -0.809575 2.733482

H -0.932626 -1.854995 2.481325

H -1.049529 -0.701766 3.824958

C 0.007940 1.367958 2.748599

H 0.121446 1.271512 3.836145

H 0.817488 1.970334 2.347378

H -0.923963 1.882751 2.525701

C 2.894969 1.212762 -0.302215

H 3.948023 1.122320 -0.005760

H 2.462743 2.108247 0.137255

H 2.852028 1.301859 -1.380862

C 0.588329 1.089183 -2.890822

H 1.644027 1.252618 -2.711724

H 0.042319 1.973873 -2.573218

H 0.441724 0.926967 -3.966515

C -2.786400 1.201841 -0.412372

H -2.320985 1.783476 -1.202412

H -2.705323 1.775750 0.508002

H -3.845618 1.037502 -0.648595

N -0.018823 1.936748 -0.078223

C -0.081272 3.133297 -0.085660

S -0.170985 4.785846 -0.093526

O -0.014519 -1.660629 0.106789

H 0.088551 -4.297378 -0.152012

C 0.055412 -5.101774 -0.904955

C -1.138567 -4.901709 -1.809240

C -1.056392 -4.834728 -3.147051

C 0.241100 -4.964544 -3.910469

C 1.444146 -5.086407 -3.003743

C 1.360057 -5.151511 -1.666184

H -0.070380 -6.031790 -0.324062

H -2.111921 -4.841575 -1.324429

H -1.961001 -4.717356 -3.741152

H 0.189960 -5.842628 -4.576683

H 0.366499 -4.110696 -4.598309

H 2.415278 -5.156491 -3.490515

H 2.265191 -5.273589 -1.073475

=== 3TS_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.135264

N 2.154447 0.000000 0.211006

N 0.090900 -0.068397 -2.138606

N -2.091717 -0.071287 -0.271962

C 1.271833 -0.748542 2.451046

H 1.465246 -0.712542 3.533107

H 1.107298 -1.780857 2.147605

C 2.438513 -0.149532 1.696825

H 3.336249 -0.765522 1.836328

S285

H 2.672305 0.843794 2.084596

C 2.677883 -1.207730 -0.539683

H 3.766327 -1.251471 -0.381731

H 2.214983 -2.081173 -0.083484

C 2.406021 -1.203496 -2.051321

H 2.883712 -2.110040 -2.447443

H 2.931458 -0.373634 -2.536480

C 0.944811 -1.262155 -2.519749

H 0.462148 -2.149995 -2.117209

H 0.938102 -1.332899 -3.618596

C -1.332336 -0.269775 -2.628358

H -1.708338 0.702946 -2.950503

H -1.329583 -0.920616 -3.512037

C -2.225724 -0.851312 -1.554678

H -1.952053 -1.882068 -1.344043

H -3.273144 -0.837525 -1.890689

C -2.815428 -0.840001 0.811152

H -2.516280 -1.885083 0.715248

H -3.892514 -0.771318 0.599916

C -2.528799 -0.371207 2.236333

H -2.698231 0.704599 2.351711

H -3.266744 -0.854282 2.890297

C -1.144759 -0.784886 2.730512

H -0.973334 -1.832027 2.476662

H -1.086982 -0.680172 3.823606

C 0.030229 1.364527 2.765401

H 0.136426 1.262179 3.853629

H 0.853345 1.952899 2.371033

H -0.889558 1.900197 2.541006

C 2.911783 1.228329 -0.224472

H 3.967288 1.121008 0.058558

H 2.489384 2.107810 0.254470

H 2.859175 1.365355 -1.298143

C 0.599720 1.155841 -2.856879

H 1.641597 1.342162 -2.627179

H 0.022755 2.025161 -2.552906

H 0.502969 1.003903 -3.940137

C -2.746472 1.275672 -0.421514

H -2.268424 1.850574 -1.209037

H -2.648527 1.842762 0.501110

H -3.810239 1.137860 -0.656402

N 0.014465 1.938778 -0.044746

C 0.000155 3.134970 -0.067661

S -0.024237 4.793748 -0.104725

O 0.045494 -1.762896 0.214829

H -0.396688 -2.922502 -0.257143

C -0.630197 -4.183110 -0.426767

C -1.813042 -4.405873 -1.282355

C -1.721200 -4.895832 -2.540521

C -0.414009 -5.316223 -3.157893

C 0.749179 -5.235882 -2.204237

C 0.634366 -4.741930 -0.950213

H -0.801479 -4.395066 0.636719

H -2.791864 -4.177216 -0.866414

H -2.618861 -5.047476 -3.134906

H -0.505270 -6.346288 -3.544051

H -0.207744 -4.717230 -4.064334

H 1.699029 -5.636630 -2.549346

H 1.494711 -4.743953 -0.285496

=== 3I_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.122193

N 2.146755 0.000000 0.211578

N 0.080174 -0.117487 -2.143654

N -2.096616 -0.115718 -0.285392

C 1.267173 -0.754997 2.440556

H 1.452302 -0.728007 3.524206

H 1.101014 -1.783172 2.124914

C 2.435137 -0.149047 1.696446

H 3.334048 -0.763504 1.833848

S286

H 2.666500 0.844273 2.086758

C 2.672029 -1.213384 -0.532909

H 3.758084 -1.260520 -0.361596

H 2.196035 -2.082725 -0.081621

C 2.418100 -1.208442 -2.046726

H 2.916331 -2.104847 -2.440988

H 2.931593 -0.367956 -2.526301

C 0.962173 -1.293591 -2.525929

H 0.498752 -2.201137 -2.141163

H 0.961521 -1.358025 -3.624801

C -1.337569 -0.352506 -2.640869

H -1.722389 0.604813 -2.997260

H -1.319128 -1.032297 -3.501965

C -2.242402 -0.907398 -1.560374

H -2.007163 -1.950281 -1.346579

H -3.288462 -0.876484 -1.898720

C -2.819255 -0.870622 0.810293

H -2.518029 -1.917334 0.733244

H -3.896207 -0.809870 0.596911

C -2.531698 -0.376725 2.226322

H -2.702993 0.700789 2.323226

H -3.267939 -0.849494 2.889717

C -1.145867 -0.781323 2.724041

H -0.970645 -1.830331 2.481340

H -1.087475 -0.663872 3.815774

C 0.033974 1.366393 2.748574

H 0.149429 1.267602 3.836061

H 0.853101 1.955500 2.346486

H -0.889019 1.899921 2.530955

C 2.901492 1.228229 -0.228421

H 3.960059 1.118209 0.041400

H 2.488410 2.107480 0.259692

H 2.836549 1.370918 -1.300985

C 0.567668 1.114481 -2.866115

H 1.596896 1.336658 -2.611714

H -0.043201 1.968831 -2.586164

H 0.500898 0.947838 -3.949445

C -2.756332 1.228237 -0.452791

H -2.284009 1.790528 -1.253043

H -2.653871 1.810098 0.459828

H -3.820997 1.084317 -0.678886

N -0.006009 1.910306 -0.077731

C -0.008975 3.106515 -0.100090

S -0.018560 4.763651 -0.135414

O 0.042011 -1.830955 0.225582

H -0.439879 -2.443886 -0.362000

C -1.207615 -4.820409 -1.099755

C -1.980500 -4.709468 -2.293146

C -1.414595 -4.883144 -3.530450

C 0.039752 -5.236757 -3.701861

C 0.798356 -5.301762 -2.401383

C 0.183471 -5.117478 -1.188168

H -1.690690 -4.749658 -0.129528

H -3.046855 -4.506984 -2.216710

H -2.022546 -4.814681 -4.426599

H 0.122371 -6.209492 -4.227867

H 0.529975 -4.534421 -4.403618

H 1.854260 -5.549486 -2.449989

H 0.759947 -5.214471 -0.272573

=== 5RC_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.213928

N 2.241240 0.000000 0.245074

N 0.154227 -0.182454 -2.238841

N -2.167801 -0.199341 -0.373083

C 1.282471 -0.739163 2.488978

H 1.497831 -0.723078 3.567887

H 1.126403 -1.773458 2.181644

C 2.461660 -0.127490 1.737774

S287

H 3.359836 -0.732577 1.923186

H 2.670548 0.873634 2.121302

C 2.741640 -1.230383 -0.480641

H 3.826642 -1.302772 -0.303958

H 2.257852 -2.092636 -0.019479

C 2.495282 -1.257382 -1.999419

H 2.998860 -2.164239 -2.360268

H 3.015637 -0.427845 -2.491072

C 1.047519 -1.374329 -2.507120

H 0.570241 -2.246158 -2.059204

H 1.078586 -1.524540 -3.598071

C -1.261667 -0.462842 -2.698581

H -1.678218 0.479584 -3.061096

H -1.236102 -1.151825 -3.553546

C -2.158370 -1.052516 -1.614347

H -1.806485 -2.043980 -1.328104

H -3.181842 -1.145165 -2.007798

C -2.823529 -0.958294 0.756115

H -2.470898 -1.990256 0.694374

H -3.908173 -0.958936 0.571431

C -2.537192 -0.410772 2.161940

H -2.693848 0.672837 2.208688

H -3.295031 -0.841011 2.829771

C -1.168067 -0.803862 2.735157

H -0.968016 -1.850961 2.496524

H -1.180375 -0.702359 3.830650

C 0.010001 1.359233 2.841523

H 0.131235 1.267836 3.929704

H 0.816929 1.963572 2.433565

H -0.924759 1.874294 2.625897

C 2.971871 1.226905 -0.214107

H 4.035609 1.151964 0.051345

H 2.538058 2.107274 0.257093

H 2.893672 1.344856 -1.290203

C 0.638662 1.026519 -2.982186

H 1.669603 1.251257 -2.727063

H 0.027340 1.887874 -2.718453

H 0.578646 0.849304 -4.065114

C -2.884184 1.094121 -0.608108

H -2.388598 1.669924 -1.386292

H -2.875007 1.695148 0.299806

H -3.924380 0.896803 -0.901797

N -0.053615 1.915519 -0.095384

C -0.106996 3.113014 -0.148504

S -0.181219 4.760427 -0.221360

O 0.006887 -1.658997 0.125564

H 0.208275 -4.300044 -0.012800

C 0.220777 -5.125003 -0.744487

C -0.950628 -4.984658 -1.688403

C -0.830040 -4.959778 -3.024818

C 0.492570 -5.080204 -3.745451

C 1.670968 -5.135047 -2.800768

C 1.548901 -5.158510 -1.464896

H 0.103243 -6.041511 -0.141798

H -1.939325 -4.934382 -1.234379

H -1.719249 -4.885244 -3.648347

H 0.485916 -5.982895 -4.380208

H 0.613803 -4.248246 -4.460040

H 2.658050 -5.191404 -3.256255

H 2.438815 -5.233358 -0.841826

=== 5TS_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.235008

N 2.255739 0.000000 0.260175

N 0.148709 -0.130523 -2.260672

N -2.195464 -0.134672 -0.396985

C 1.268364 -0.765683 2.498199

H 1.490890 -0.763846 3.576620

H 1.092919 -1.792097 2.178896

C 2.464188 -0.172079 1.751895

S288

H 3.344936 -0.805134 1.927976

H 2.699222 0.814005 2.157961

C 2.753671 -1.203915 -0.505136

H 3.842074 -1.276787 -0.346764

H 2.281598 -2.080208 -0.060688

C 2.495500 -1.186736 -2.026040

H 3.022533 -2.066095 -2.421813

H 2.998302 -0.330766 -2.489032

C 1.049879 -1.307986 -2.546784

H 0.577440 -2.187904 -2.110556

H 1.092943 -1.441887 -3.639969

C -1.269207 -0.399200 -2.722559

H -1.673548 0.548060 -3.086230

H -1.251399 -1.085208 -3.580978

C -2.190250 -0.974558 -1.645361

H -1.859965 -1.970989 -1.355661

H -3.209679 -1.045759 -2.055337

C -2.857637 -0.881069 0.734298

H -2.530274 -1.920551 0.667292

H -3.945216 -0.854879 0.566855

C -2.545832 -0.343055 2.142094

H -2.663091 0.745724 2.182725

H -3.321738 -0.742036 2.808699

C -1.193296 -0.776041 2.733401

H -1.017539 -1.825718 2.491190

H -1.226832 -0.680490 3.829437

C 0.039142 1.351184 2.876631

H 0.165781 1.248380 3.963773

H 0.852761 1.945997 2.467492

H -0.887202 1.885678 2.672035

C 2.989067 1.240006 -0.159105

H 4.054011 1.156376 0.100412

H 2.555393 2.104786 0.340415

H 2.905884 1.396277 -1.230705

C 0.635197 1.096905 -2.972577

H 1.660209 1.322512 -2.694456

H 0.017444 1.948457 -2.692808

H 0.591579 0.946867 -4.060623

C -2.886773 1.172292 -0.626306

H -2.377840 1.743732 -1.399478

H -2.863594 1.768302 0.284491

H -3.931276 0.999161 -0.922090

N -0.042107 1.991522 -0.065916

C -0.080893 3.191117 -0.096482

S -0.133560 4.844795 -0.139757

O -0.032921 -1.744584 0.115955

H 0.012969 -3.170403 0.196745

C 0.029450 -4.386177 0.291603

C 0.212085 -4.940444 -1.072594

C 1.349898 -5.553498 -1.463915

C 2.513554 -5.783515 -0.537676

C 2.246460 -5.350697 0.878681

C 1.102417 -4.739670 1.253966

H -0.980771 -4.551249 0.692525

H -0.614942 -4.838741 -1.771547

H 1.440105 -5.943709 -2.474624

H 2.789615 -6.851876 -0.550714

H 3.415957 -5.276921 -0.926368

H 3.006261 -5.589456 1.618703

H 0.941817 -4.489285 2.300156

=== 5I_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.247960

N 2.267454 0.000000 0.273639

N 0.152715 -0.114854 -2.266068

N -2.197102 -0.121978 -0.406640

C 1.264360 -0.772645 2.512732

H 1.488936 -0.766605 3.591188

H 1.086306 -1.803772 2.211972

C 2.469408 -0.193515 1.765595

S289

H 3.338901 -0.843584 1.936415

H 2.723599 0.783537 2.182202

C 2.777826 -1.185307 -0.512027

H 3.867840 -1.247941 -0.358649

H 2.325136 -2.079314 -0.083679

C 2.514750 -1.148401 -2.031914

H 3.054730 -2.013047 -2.442168

H 3.003195 -0.277783 -2.482710

C 1.067770 -1.283974 -2.550550

H 0.599374 -2.162105 -2.105603

H 1.109909 -1.422318 -3.643163

C -1.264606 -0.401136 -2.730141

H -1.674228 0.539388 -3.105809

H -1.237927 -1.095377 -3.581649

C -2.184518 -0.973341 -1.649527

H -1.843283 -1.961791 -1.346375

H -3.202947 -1.055171 -2.060082

C -2.869560 -0.856501 0.726965

H -2.554726 -1.899443 0.662113

H -3.956619 -0.816369 0.560115

C -2.551165 -0.318683 2.134824

H -2.652463 0.772075 2.171258

H -3.334639 -0.703004 2.801292

C -1.204782 -0.768383 2.733469

H -1.037079 -1.818509 2.486922

H -1.246347 -0.678738 3.829788

C 0.047373 1.345457 2.898298

H 0.154746 1.237184 3.987001

H 0.878092 1.929520 2.507569

H -0.866479 1.896776 2.681342

C 2.997411 1.247925 -0.126022

H 4.067343 1.156015 0.110779

H 2.577529 2.101335 0.403961

H 2.892407 1.432706 -1.191357

C 0.625789 1.118535 -2.974285

H 1.643918 1.364322 -2.685766

H -0.010076 1.959830 -2.702822

H 0.595687 0.969721 -4.063079

C -2.881206 1.185168 -0.651311

H -2.353883 1.756118 -1.412940

H -2.878969 1.781455 0.260082

H -3.919351 1.016337 -0.970652

N -0.022001 1.986746 -0.049320

C -0.030146 3.187952 -0.064719

S -0.039131 4.838928 -0.084836

O -0.063527 -1.849647 0.100944

H 0.189352 -2.765800 0.323754

C 0.472995 -5.039534 0.697245

C 1.556202 -5.193324 -0.217478

C 2.860830 -5.145468 0.205144

C 3.226283 -4.953887 1.654170

C 2.032738 -4.791524 2.558476

C 0.745806 -4.849489 2.084329

H -0.550729 -5.151538 0.354420

H 1.337801 -5.372151 -1.267044

H 3.673540 -5.288798 -0.501811

H 3.838432 -5.809505 1.999945

H 3.917915 -4.095419 1.766369

H 2.220012 -4.669045 3.621269

H -0.085038 -4.771190 2.781409

=== 1RC_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.123643

N 2.141091 0.000000 0.179634

N 0.083887 -0.119652 -2.136893

N -2.099098 -0.130587 -0.252062

C 1.288036 -0.727007 2.428610

H 1.487254 -0.691061 3.509093

H 1.142552 -1.766198 2.133029

C 2.435202 -0.104903 1.665889

S290

H 3.353211 -0.687624 1.815001

H 2.635300 0.903863 2.032120

C 2.654319 -1.238797 -0.532192

H 3.741047 -1.286016 -0.366468

H 2.186831 -2.098199 -0.051353

C 2.384456 -1.282720 -2.041240

H 2.837072 -2.216004 -2.401354

H 2.926077 -0.482030 -2.557110

C 0.920593 -1.335098 -2.494524

H 0.428897 -2.205703 -2.061758

H 0.899114 -1.433473 -3.590152

C -1.345506 -0.335187 -2.604776

H -1.739973 0.634836 -2.913498

H -1.343529 -0.980465 -3.492029

C -2.206677 -0.942099 -1.521765

H -1.876423 -1.954904 -1.289830

H -3.255911 -0.979199 -1.847853

C -2.799040 -0.913219 0.835840

H -2.469076 -1.949892 0.741609

H -3.877014 -0.876304 0.623898

C -2.520750 -0.428786 2.255589

H -2.715799 0.643005 2.368818

H -3.239589 -0.928191 2.918102

C -1.122839 -0.808610 2.734208

H -0.933212 -1.854437 2.483016

H -1.049335 -0.699889 3.825567

C 0.008447 1.367449 2.747966

H 0.122811 1.271448 3.835475

H 0.817860 1.969988 2.346520

H -0.923898 1.882100 2.526160

C 2.895485 1.212028 -0.300392

H 3.948883 1.121066 -0.005324

H 2.464868 2.107745 0.140388

H 2.851326 1.302167 -1.378959

C 0.584864 1.083112 -2.891738

H 1.638755 1.252827 -2.707744

H 0.032767 1.966543 -2.580884

H 0.444347 0.916243 -3.967549

C -2.788075 1.195338 -0.416814

H -2.322551 1.775897 -1.207690

H -2.710185 1.771625 0.502469

H -3.846642 1.028897 -0.654745

N -0.020114 1.929535 -0.080579

C -0.082859 3.126113 -0.088515

S -0.172360 4.778506 -0.097514

O -0.013849 -1.665632 0.110397

H 0.069737 -4.320734 -0.144116

C 0.043240 -5.118368 -0.904667

C -1.137019 -4.906300 -1.824099

C -1.035486 -4.829030 -3.160166

C 0.272370 -4.957008 -3.906127

C 1.461656 -5.093129 -2.983553

C 1.358260 -5.168011 -1.647810

H -0.094513 -6.052529 -0.333997

H -2.117010 -4.846592 -1.352618

H -1.931117 -4.703706 -3.766174

H 0.227211 -5.827759 -4.582027

H 0.411250 -4.096739 -4.583361

H 2.439141 -5.165311 -3.457083

H 2.254150 -5.300059 -1.043361

=== 1TS_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.135288

N 2.153422 0.000000 0.218460

N 0.089780 -0.082591 -2.135686

N -2.093469 -0.081432 -0.271568

C 1.268191 -0.754345 2.450237

H 1.457715 -0.729024 3.533202

H 1.100298 -1.783830 2.136818

C 2.437688 -0.153067 1.703391

S291

H 3.334395 -0.770504 1.841990

H 2.671600 0.838582 2.095072

C 2.678578 -1.207887 -0.531001

H 3.766344 -1.251451 -0.369099

H 2.213784 -2.082552 -0.079431

C 2.412080 -1.201957 -2.042670

H 2.898577 -2.103955 -2.438198

H 2.931926 -0.367145 -2.525177

C 0.952609 -1.272224 -2.512998

H 0.473382 -2.161431 -2.109991

H 0.947005 -1.344454 -3.611540

C -1.331502 -0.296237 -2.626347

H -1.712222 0.670875 -2.959354

H -1.323607 -0.957321 -3.502094

C -2.224043 -0.870876 -1.548030

H -1.943454 -1.896496 -1.324619

H -3.271091 -0.864490 -1.885125

C -2.815566 -0.846290 0.815504

H -2.512628 -1.890824 0.726088

H -3.892590 -0.780633 0.603708

C -2.529154 -0.368073 2.237299

H -2.696902 0.708704 2.345929

H -3.267675 -0.846366 2.894023

C -1.146160 -0.781646 2.733124

H -0.976667 -1.829338 2.481088

H -1.087841 -0.673168 3.825681

C 0.033996 1.364658 2.765256

H 0.146215 1.262559 3.852925

H 0.854185 1.954353 2.366741

H -0.887995 1.898762 2.546060

C 2.909499 1.229597 -0.215954

H 3.967249 1.118481 0.057175

H 2.493770 2.107293 0.272215

H 2.846938 1.373519 -1.288146

C 0.592316 1.141948 -2.858717

H 1.633870 1.332805 -2.630665

H 0.012267 2.009423 -2.555572

H 0.494811 0.986042 -3.941264

C -2.754687 1.261532 -0.431063

H -2.274424 1.835322 -1.218017

H -2.665157 1.832669 0.489879

H -3.816381 1.116893 -0.671177

N 0.000130 1.935844 -0.058121

C 0.021002 3.132521 -0.050259

S 0.048808 4.792101 -0.044663

O 0.034184 -1.777363 0.225437

H -0.396906 -2.972820 -0.327862

C -0.603533 -4.195032 -0.538522

C -1.428904 -4.418402 -1.746481

C -0.931397 -4.956579 -2.882215

C 0.491119 -5.432051 -3.004271

C 1.266888 -5.331354 -1.717650

C 0.750698 -4.792290 -0.591422

H -1.135427 -4.402344 0.400405

H -2.483298 -4.155736 -1.697281

H -1.578043 -5.109071 -3.742797

H 0.499211 -6.476530 -3.360537

H 1.011223 -4.879577 -3.808246

H 2.267662 -5.755993 -1.710710

H 1.338180 -4.778363 0.322828

=== 1I_H (NCS) ===

Fe 0.000000 0.000000 0.000000

N 0.000000 0.000000 2.120974

N 2.146357 0.000000 0.209562

N 0.080190 -0.116008 -2.143467

N -2.097789 -0.117971 -0.286060

C 1.268469 -0.753343 2.439392

H 1.453986 -0.725507 3.522860

H 1.103450 -1.781912 2.124572

C 2.435441 -0.147042 1.694326

S292

H 3.335180 -0.760164 1.832225

H 2.665512 0.846997 2.083215

C 2.671787 -1.214144 -0.533549

H 3.758132 -1.259961 -0.363925

H 2.197280 -2.082641 -0.079190

C 2.415052 -1.211692 -2.046984

H 2.913447 -2.107825 -2.441832

H 2.928451 -0.372170 -2.528231

C 0.958505 -1.294974 -2.525005

H 0.490596 -2.200160 -2.140142

H 0.957283 -1.359902 -3.623825

C -1.337909 -0.346500 -2.640021

H -1.722106 0.614172 -2.987800

H -1.320260 -1.016166 -3.509030

C -2.244275 -0.907094 -1.563594

H -2.018276 -1.952861 -1.352206

H -3.289833 -0.871652 -1.903045

C -2.820879 -0.873773 0.808825

H -2.523967 -1.921528 0.729270

H -3.897860 -0.810378 0.596489

C -2.531605 -0.381206 2.224985

H -2.704116 0.695960 2.323148

H -3.266408 -0.855301 2.889025

C -1.144795 -0.783935 2.721374

H -0.967541 -1.832207 2.477126

H -1.086446 -0.668247 3.813254

C 0.030878 1.366036 2.747942

H 0.146828 1.266962 3.835259

H 0.848499 1.956875 2.345486

H -0.893434 1.897355 2.530548

C 2.901435 1.227454 -0.231610

H 3.959084 1.119177 0.042667

H 2.485248 2.107645 0.252099

H 2.840668 1.366250 -1.304965

C 0.571002 1.113433 -2.867697

H 1.601218 1.331804 -2.615481

H -0.035992 1.970485 -2.588711

H 0.502098 0.945910 -3.950509

C -2.757674 1.226275 -0.451220

H -2.285754 1.790407 -1.250410

H -2.655403 1.806440 0.462583

H -3.822328 1.082497 -0.677576

N -0.006900 1.909950 -0.074953

C -0.015770 3.105255 -0.124304

S -0.033134 4.760990 -0.197918

O 0.047576 -1.831380 0.220090

H -0.481828 -2.441786 -0.327579

C -1.227009 -4.902107 -0.653125

C -2.559099 -4.888335 -1.160339

C -2.816367 -5.024274 -2.502070

C -1.715066 -5.221985 -3.511782

C -0.335581 -5.210697 -2.904819

C -0.134712 -5.070411 -1.553859

H -1.046926 -4.848349 0.415600

H -3.387796 -4.790545 -0.463569

H -3.839086 -5.030753 -2.868263

H -1.874576 -6.175620 -4.053355

H -1.789711 -4.465805 -4.317853

H 0.507419 -5.362857 -3.573280

H 0.874721 -5.111376 -1.153171

Documents

Supporting Information - Wiley-VCHS3 r) Table SB9: B1 enthalpies and free energies for PMe 3 reactions s) Table SB10: values for PMe 3 reactions t) Table SB11: Energies