Supporting Information © Wiley-VCH 2005

69451 Weinheim, Germany

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Rare Earth Metal Imido Complexes. Unprecedented Reactions with Benzonitrile Dongmei Cui, Masayoshi Nishiura, Zhaomin Hou∗

[*] Prof. Dr. Zhaomin Hou, Dr. Dongmei Cui, Dr. Masayoshi Nishiura

Organometallic Chemistry Laboratory, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wako, Saitama 351-0198, Japan, and PRESTO, Japan Science and Technology Agency (JST), Japan Fax: (81) 48-462-4665 E-mail; houz@riken.jp

Experimental Section General Methods. All reactions were carried out under a dry and oxygen-free argon atmosphere by using Schlenk techniques or under a nitrogen atmosphere in an MBRAUN glovebox. The argon was purified by being passed through a Dryclean column (4A molecular sieves, Nikka Seiko Co.) and a Gasclean GC-XR column (Nikka Seiko Co.). The nitrogen in the glovebox was constantly circulated through a copper/molecular sieves (4A) catalyst unit. The oxygen and moisture concentrations in the glovebox atmosphere were monitored by an O2/H2O Combi-Analyzer (MBRAUND) to ensure both were always below 1 ppm. Samples for NMR spectroscopic measurements were prepared in the glovebox by use of J. Young valve NMR tubes. 1H, 13C NMR spectra were recorded on a JNM-EX 300 (FT, 300 MHz for 1H; 75 MHz for 13C) spectrometer. The NMR assignments were confirmed by the 1H13C HMQC experiments. Elemental analyses were performed by Chemical Analysis Team, Advanced Development and Supporting Center, RIKEN. IR spectra were recorded on a Shimadzu FTIR-8100M spectrometer using nujol mulls between KBr disks. Solvents were distilled from sodium/benzophenone ketyl, degassed by the freeze-pump-thaw method (three times), and dried over fresh Na chips in the glovebox. Benzonitrile and acetonitrile were dried over molecular sieves (4A) for two days and distilled from CaH2 under reduced pressure. Complexes 1a,b were prepared according to the literature procedures.1,2

[(C5Me4SiMe3)Y(µ3-NCH2CH3)]4 (1c). To a benzene solution (30 mL) of [(C5Me4SiMe3)Y(µ-H)2]4(THF) (0.240 g, 0.199 mmol) was added dropwise acetonitrile (0.033 g, 0.794 mmol) at room temperature. The color of the solution changed gradually to brown. After being stirred for 12 h, the volatiles were removed under reduced pressure and the residue was extracted with hexane (2×20 mL). Slow evaporation of the hexane extracts in the glovebox gave fine light yellow crystals of 1c (0.206 g, 0.159 mmol, 80%). Recrystallization from hexane afforded light yellow blocks suitable for X-ray analysis. 1H NMR (300 MHz, C6D6, 22 °C): δ = 0.42 (s, 36H, C5Me4SiMe3), 1.58 (t, JH-H = 6.1 Hz, 12H, CH2CH3), 2.08 (s, 24H, C5Me4SiMe3), 2.23 (s, 24H, C5Me4SiMe3), 3.31 (q, JH-H = 6.1 Hz,

8H, CH2CH3). 13C NMR (75 MHz, C6D6, 22 °C): δ = 3.16 (12C, C5Me4SiMe3), 12.21 (8C, C5Me4SiMe3), 14.71 (8C, C5Me4SiMe3), 28.31 (4C, CH2CH3), 42.57 (4C, CH2CH3), 112.25 (4C, ipso-C5Me4SiMe3), 122.64 (8C, C5Me4SiMe3), 126.02 (8C, C5Me4SiMe3). Calcd for C56H104Y4N4Si4 (1c): C, 51.62; H, 8.00; N, 4.31. Found: C, 51.38; H, 8.02; N, 4.30.

[(C5Me4SiMe3)Lu{N(CH2Ph)C(Ph)N}(THF)]2 (2). To a THF solution of (20 mL) of [(C5Me4SiMe3)Lu(µ3-NCH2Ph)]4 (1a) (0.120 g, 0.063 mmol) was added benzonitrile (0.026 g, 0.252 mmol) at room temperature. The mixture was then stirred for 20 h. After removal of the solvent under reduced pressure, the residue was washed with hexane (3×2 mL) to yield orange powders. Recrystallization in a mixture of hexane/THF (1:0.8 vol/vol) afforded 2·2THF as colorless rod-like crystals, which was dried under vacuum to give 2 (0.118 mg, 0.091 mmol, 73%). Alternatively, complex 2 could also be obtained in 75% isolated yield by reaction of [(C5Me4SiMe3)Lu(µ-H)2]4(THF) with 8 equiv of benzonitrile. Complex 2 is moderately soluble in THF and only

slightly soluble in benzene. 1H NMR (300 MHz, THF-d8, 22 °C): δ = 0.04 (s, 18H, C5Me4SiMe3), 2.02 (s, 6H C5Me4SiMe3), 2.05 (s, 6H C5Me4SiMe3), 2.13(s, 6H C5Me4SiMe3), 2.14 (s, 6H C5Me4SiMe3), 4.60 (d, JH-H =

17Hz, 1H, NCH2Ph), 4.50 (d, JH-H = 17Hz, 1H, NCH2Ph), 7.13-7.48 (m, 20H, Ph). 13C NMR (75 MHz, THF-d8, 22 °C): δ = 2.98 (6C, C5Me4SiMe3), 12.45 (2C, C5Me4SiMe3), 12.82 (2C, C5Me4SiMe3), 15.23 (2C,

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C5Me4SiMe3), 15.35 (2C, C5Me4SiMe3), 54.86 (2C, NCH2Ph), 111.08 (2C, ipso-C5Me4SiMe3), 120.79, 121.06, 124.00, 125.33 (8C, C5Me4SiMe3), 126.40 (2C, p-PhCH2N), 127.64 (4C, o-PhCH2N), 127.79, (4C, m-PhCH2N), 127.82 (2C, p-PhCN), 128.66 (4C, o-PhCN), 128.68 (4C, m-PhCN)，142.79 (2C, ipso-PhCH2N), 146.72 (2C, ipso-PhCH2N), 179.74 (2C, NCPh). Calcd for C60H82Lu2N4Si2O2 (2): C, 55.54; H, 6.37; N, 4.32. Found: C, 55.07; H, 6.22; N, 4.26.

{(C5Me4SiMe3)Lu}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3a). To a benzene solution (15 mL) of 1a (0.200 g, 0.106 mmol) were added dropwise 10 equiv of benzonitrile (0.109 g, 1.06 mmol) at room temperature. The mixture was then stirred for 24 h. Removal of the solvent under reduced pressure gave a brown residue, which was washed with hexane to afford a yellow powder 3a (0.248 g, 0.169 mmol, 80%). The powder was suspended in hexane, to which THF was added to form a clear saturated solution (THF/hexane = 2:3, vol/vol). Yellow blocks suitable for X-ray diffraction analysis were precipitated in 3-4 days. Complex 3a could also be obtained in 80% isolated yield by reaction of 2 with 3 equiv of benzonitrile. 1H NMR (300 MHz, C6D6, 22 °C): δ = 0.25 (s, 9H, C5Me4SiMe3), 0.27 (s, 9H, C5Me4SiMe3), 2.04 (s, 3H, C5Me4SiMe3), 2.11 (s, 3H, C5Me4SiMe3), 2.24 (s, 3H, C5Me4SiMe3), 2.29 (s, 3H, C5Me4SiMe3), 2.33 (s, 3H, C5Me4SiMe3), 2.38 (s, 3H, C5Me4SiMe3), 2.45 (s, 3H, C5Me4SiMe3), 2.47(s, 3H, C5Me4SiMe3), 4.64 (d, JH-H = 17 Hz, 1H, NCH2Ph), 4.78 (d, JH-H = 17 Hz, 1H, NCH2Ph), 6.646.77 (m, 4 H, m-Ph), 6.806.98 (m, 5H, m-Ph, NCHPh), 7.00-7.44 (m, 20H, Ph, N=CHPh), 7.627.71 (m, 4H, o-Ph), 7.77 (d, JH-H = 6.9 Hz, 2H, o-Ph), 8.85 (d, JH-H = 7.0 Hz, 2H, o-PhCN).

13C NMR (75 MHz, THF-d8, 22 °C): δ = 2.78 (3C, C5Me4SiMe3), 3.09 (3C, C5Me4SiMe3), 11.64, 12.35, 12.59, 14.43, 14.74, 14.84, 14.95, 15.01 (8C, C5Me4SiMe3), 54.00 (1C, NCH2Ph), 99.80 (1C, N-CHPh), 104.27 (1C, ipso-C5Me4SiMe3), 111.93 (1C, ipso-C5Me4SiMe3), 120.95, 120.98, 121.25, 124.58, 124.73, 126.32, 126.47, 126.57 (8C, C5Me4SiMe3), 121.07 (1C, p-PhCH2N), 127.05, 127.33, 127.61, 128.03, 128.15, 128.38, 128.41, 128.45, 128.54, 128.58, 128.68, 128.74, 128.92, 129.10, 129.12, 129.15, 129.18, 129.41, 129.45, 129.75, 130.09, 130.46, 131.30, 132.93, 133.42, 140.20, 144.66, 145.21, 149.80 (43C, Ph, PhCN), 174.40 (1C, N=CHPh), 174.49 (1C, N=CPh), 178.14 (1C, N=CPh), 180.62 (1C, N=CPh). IR (nujol): ν 2200 (CN triple bond) cm-1. Calcd for C73H81N7Si2Lu2 (3a): C, 60.27; H, 5.56; N, 6.74. Found: C, 59.87; H, 5.46; N, 6.34.

{(C5Me4SiMe3)Y}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3b). To a benzene solution (15 mL) of [(C5Me4SiMe3)Y(µ3-NCH2Ph)]4 (1b) (0.119 g, 0.077 mmol) were added dropwise 10 equiv of benzonitrile (0.079 g, 0.770 mmol) at room temperature. The mixture was then stirred for 24 h. Removal of the solvent under reduced pressure gave a brown residue, which was washed with hexane to afford a yellow powder 3b (0.169 g, 0.131 mmol, 85%). The powder was suspended in hexane, to which THF was added to form a clear saturated solution (THF/hexane = 1:1, vol/vol). Yellow blocks suitable for X-ray diffraction analysis were precipitated in 3-4 days. 1H NMR (300 MHz, C6D6, 22 °C): δ = 0.30 (s, 9H, C5Me4SiMe3), 0.42 (s, 9H, C5Me4SiMe3), 1.78 (s, 3H, C5Me4SiMe3), 1.91 (s, 3H, C5Me4SiMe3), 2.28 (s, 3H, C5Me4SiMe3), 2.29 (s, 3H, C5Me4SiMe3), 2.31 (s, 3H, C5Me4SiMe3), 2.38 (s, 3H, C5Me4SiMe3), 2.46 (s, 3H, C5Me4SiMe3), 2.51(s, 3H, C5Me4SiMe3), 4.80 (d, JH-H = 17 Hz, 1H, NCH2Ph), 4.91 (d, JH-H = 17 Hz, 1H, NCH2Ph), 6.45 (t, JH-H = 7.8 Hz, 2H, m-Ph), 6.71 (t, JH-H = 7.7 Hz, 2H, m-Ph), 6.76 (s, 1H, N-CHPh), 6.846.94 (m, 4H, m-Ph), 7.017.34 (m, 19H, Ph), 7.52 (d, JH-H = 6.7 Hz, 2H, o-Ph), 7.74 (br d, JH-H = 7.7 Hz, 2H, o-Ph), 7.82 (d, JH-H = 7.4 Hz, 2H,

o-Ph), 7.94 (t, JH-H = 2 Hz, 1H, N=CHPh), 8.89 (d, JH-H = 7.0 Hz, 2H, o-PhCN). 13C NMR (75 MHz, C6D6, 22 °C): δ = 3.24 (3C, C5Me4SiMe3), 3.34 (3C, C5Me4SiMe3), 11.90, 12.34, 12.65, 12.77, 13.35, 14.39, 14.88, 15.13 (8C, C5Me4SiMe3), 54.37 (1C, NCH2Ph), 86.00 (1C, N-CHPh), 111.07, (d, 1C, JY-C =1.9 Hz, ipso-C5Me4SiMe3), 112.59 (d, 1C, JY-C =1.9 Hz, ipso-C5Me4SiMe3), 121.59, 121.60, 123.15, 123.17, 125.25, 125.86, 126.09, 126.21 (8C, C5Me4SiMe3), 121.78, (1C, p-PhCH2N), 126.93, 126.95, 126.96, 127.29, 127.54, 127.90, 128.12, 128.41, 128.53, 128.80, 128.95, 129.00, 129.10, 129.27, 129.38, 129.48, 131.41, 132.21, 132.67, 134.19, 134.35, 141.11, 141.15, 143.71, 145.38, 146.15, (40C, Ph), 146.55 (d, 1C, JY-C =1.3 Hz, PhCN), 166.46 (s, 2C, o-PhCN), 169.70 (1C, N=CHPh), 169.85 (d, 1C, JY-C =1.9 Hz, N=CPh), 176.90 (d, 1C, JY-C =2.5 Hz, N=CPh),

177.00 (d, 1C, JY-C =2.5 Hz, N=CPh). IR (nujol): ν 2200 (CN triple bond) cm-1. Anal. Calcd for C73H81N7Si2Y2

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(3b): C, 67.93; H, 6.33; N, 7.65. Found: C, 67.55; H, 6.46; N, 7.35. ((C5Me4SiMe3)Y)4(µ3-NCH2CH3)2(µ2-N=CHPh)4 (4). To a benzene solution of 1c (0.208 g, 0.160 mmol)

were added 4 equiv of benzonitrile (0.066 g, 0.640 mmol) at room temperature. The mixture was then stirred for 12 h to give a deep red solution. Removal of the volatiles under reduced pressure gave a red solid, which was extracted with hexane (3×10 ml). The combined hexane extracts were left to stand in the glovebox for a few days to afford red blocks of 4 (0.209 g, 0.128 mmol, 80%). 1H NMR (300 MHz, C6D6, 22 °C): δ = 0.34 (s, 18H, C5Me4SiMe3), 0.61 (s, 18H, C5Me4SiMe3), 1.65 (s, 12H, C5Me4SiMe3), 2.01 (t, JH-H = 6.0 Hz, 6H, CH3), 2.10 (s, 12H, C5Me4SiMe3), 2.11 (s, 12H, C5Me4SiMe3), 2.56 (s, 12H, C5Me4SiMe3), 3.20 (q, JH-H = 6.0 Hz, 4H, CH2), 6.84 (t, 8H, JH-H = 6.9 Hz, m-Ph), 6.95 (t, 4H, JH-H = 6.9 Hz, p-Ph), 7.09 (d, 8H, JH-H = 6.9 Hz, o-Ph), 9.73 (s, 2H,

N=CHPh), 9.74 (s, 2H, N=CHPh). 13C NMR (75 MHz, C6D6, 22 °C): δ = 3.16 (6C, C5Me4SiMe3), 3.69 (6C, C5Me4SiMe3), 12.29 (4C, C5Me4SiMe3), 13.70 (4C, C5Me4SiMe3), 15.44 (4C, C5Me4SiMe3), 16.29 (4C, C5Me4SiMe3), 27.27 (2C, CH3), 43.07 (2C, CH2), 111.60 (d, JY-C = 2.5 Hz, 2C, ipso-C5Me4SiMe3), 114.38 (d, JY-C = 2.5 Hz, 2C, ipso-C5Me4SiMe3), 122.75 (4C, C5Me4SiMe3), 123.92 (4C, C5Me4SiMe3), 126.50 (4C, C5Me4SiMe3), 127.86 (4C, C5Me4SiMe3), 128.12 (4C, p-Ph), 128.76 (8C, m-Ph), 130.64 (8C, o-Ph), 139.64 (2C, ipso-Ph), 139.66 (2C, ipso-Ph), 176.58 (2C, N=CHPh), 176.61 (2C, N=CHPh). IR (nujol): ν = 3060, 3030, 1580, 1520, 1460, 1380, 1240, 1020 cm-1. Calcd for C80H118Y4N6Si4: C, 58.88; H, 7.29; N, 5.15. Found: C, 58.87; H, 7.54; N, 4.94.

A Typical Procedure for the Catalytic Cyclotrimerization of Benzonitrile. To a benzene solution (20 mL) of 1b (0.077 g, 0.05 mmol) were added 400 equiv of benzonitrile (2.0 g, 20 mmol). The solution was stirred at room temperature for 24 h. Evaporation of the solvent under vacuum gave a dark-brown oily residue, which on standing at room temperature for two days, yielded colorless crystals of 2,4,6-triphenyl triazine (1.65 g, 5.3 mmol, 80%). 1H NMR (300 MHz, C6D6, 22 °C): δ = 7.31 (m, 9H, Ph), 8.85 (m, 6H, Ph). 13C NMR (75 MHz, C6D6, 22 °C): δ = 128.73 (6C, m-Ph), 129.41 (6C, o-Ph), 132.54 (3C, p-Ph), 136.84 (3C, ipso-Ph), 171.94 (3C, C=N). IR (nujol): ν = 3100, 3070, 1520. Anal. Calcd for C21H15N3: C, 81.46; H, 4.88; N, 13.58. Found: C, 81.40; H, 4.84; N, 13.60. The structure was also confirmed by an X-ray analysis.

X-ray Crystallographic Studies. Crystals for X-ray analysis were obtained as described in the preparations. The crystals were manipulated in a glovebox under a microscope and were sealed in thin-walled glass capillaries. Data collections were performed at 100°C on a Bruker SMART APEX diffractometer with a CCD area detector, using graphite monochromated Mo Kα radiation (λ= 0.71069 Å). The determination of crystal class and unit cell parameters was carried out by the SMART3 program package. The raw frame data were processed using SAINT4 and SADABS5 to yield the reflection data file. The structures were solved by using SHELXTL6 program. Refinement was performed on F2 anisotropically for all the non-hydrogen atoms by the full-matrix least-squares method. The hydrogen atoms were placed at the calculated positions and were included in the structure calculation without further refinement of the parameters. Crystal data and processing parameters for 1c, 2, 3a, 3b, and 4 are summarized in STable 1. CCDC 229849229853 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from The Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB2 1EZ, UK; fax: (+44)-1223-336033; or deposit@ccdc.cam.ac.uk). 1) Cui, D.; Tardif, O.; Hou, Z. J. Am. Chem. Soc. 2004, 126, 1312. 2) Tardif, O.; Nishiura, M.; Hou, Z. Organometallics 2003, 22, 1173. 3) SMART Software Users Guide, version 4.21; Bruker AXS, Inc.: Madison, WI, 1997. 4) SAINT+, Version 6.02; Bruker AXS, Inc.: Madison, WI, 1999. 5) Sheldrick, G. M. SADABS; Bruker AXS, Inc.: Madison, WI, 1997. 6) Sheldrick, G. M. SHELXTL, Version 5.1; Bruker AXS, Inc.: Madison, WI, 1998.

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STable 1. Summary of crystallographic data for 1c, 2(C4H8O)2, 3a(C4H8O) 3b(C4H8O), and 4(C6H6) ---------------------------------------------------------------------------------------------------------------------

---------------- Compound 1c 2(C4H8O)2 3a(C4H8O) 3b(C4H8O) 4(C6H6) ----------------------------------------------------------------------------------------------------------------------------------------------------------- formula C56H104N4Si4Y4 C68H98N4O4Si2Lu2 C77H89N7OSi2Lu2 C77H89N7OSi2Y2 C86H124N6Si4Y4 formula weight 1301.43 1441.62 1534.67 1362.55 1709.91 cryst syst Triclinic Triclinic Triclinic Triclinic Tetragonal space group P-1 P-1 P-1 P-1 I-4 a (Å) 13.0144(11) 10.9911(13) 11.6700(9) 11.7390(10) 37.0054(8) b (Å) 14.1523(12) 12.9453(15) 15.0206(12) 15.1009(13) 37.0054(8) c (Å) 18.6383(15) 13.5493(16) 20.6163(16) 20.5944(18) 13.0550(4) α(deg) 86.325(2) 111.9930(10) 100.715(2) 100.580 (2) 90 β (deg) 81.589(2) 95.9730(10) 93.849(2) 94.464(2) 90 γ (deg) 76.122(2) 108.2880(10) 96.086(2) 96.123(2) 90 V (Å3) 3295.3(5) 1642.6(3) 3516.8(5) 3550.5(5) 17877.5(8) Z 2 1 2 2 8 Dc (g/cm3) 1.312 1.457 1.449 1.275 1.271 µ (cm-1) 35.95 30.7 28.74 17.09 26.68 no. of reflns collcd 19823 8509 17408 20335 50372 no. of reflns with 13855 5670 11777 13682 17454 Io>2σ(Io) no. of variables 630 338 794 795 886 Rint 0.0305 0.0309 0.0186 0.0226 0.0565 GOF 1.094 1.018 0.990 1.057 1.072 R 0.0441 0.0356 0.0301 0.0420 0.0424 Rw 0.1101 0.0891 0.0811 0.1045 0.1137 R (all data) 0.0969 0.0392 0.0430 0.0817 0.0747 Rw (all data) 0.1118 0.0906 0.0902 0.1193 0.1160

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Stable2. Crystal data and structure refinement for [(C5Me4SiMe3)Y(µ3-NCH2CH3)]4 (1c) ________________________________________________________________________________ Identification code 0361cui Empirical formula C56H104N4Si4Y4 Formula weight 1301.43 Temperature 193(1) K Wavelength 0.71073 Å Crystal system Triclinic Space group P-1 Unit cell dimensions a = 13.0144(11) Å α= 86.325(2)°. b = 14.1522(12) Å β= 81.589(2)°. c = 18.6383(15) Å γ = 76.122(2)°. Volume 3295.3(5) Å3 Z 2 Density (calculated) 1.312 Mg/m3 Absorption coefficient 3.595 mm-1 F(000) 1360 Crystal size 0.6 x 0.4 x 0.3 mm3 Theta range for data collection 1.82 to 27.05°. Index ranges -16

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Stable 3. Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103) for [(C5Me4SiMe3)Y(µ3-NCH2CH3)]4 (1c). U(eq) is defined as one third of the trace of the orthogonalized

Uij tensor. ________________________________________________________________________________ x y z U(eq) ________________________________________________________________________________ Y(1) 8140(1) 935(1) 3032(1) 33(1) Y(2) 6285(1) 973(1) 1930(1) 33(1) Y(3) 5922(1) 2763(1) 3207(1) 33(1) Y(4) 7668(1) 2736(1) 1668(1) 35(1) Si(1) 10437(1) -1716(1) 2871(1) 62(1) Si(2) 5241(1) -1604(1) 2246(1) 48(1) Si(3) 2657(1) 3640(1) 3995(1) 59(1) Si(4) 10445(1) 3673(1) 1012(1) 74(1) C(1) 9647(3) -636(3) 3380(2) 37(2) C(2) 8746(3) -625(3) 3926(2) 40(2) C(3) 8586(3) 167(3) 4363(2) 38(2) C(4) 9386(3) 676(3) 4131(2) 39(2) C(5) 10049(3) 193(3) 3524(2) 37(2) C(6) 8142(3) -1422(3) 4062(2) 65(2) C(7) 7768(3) 402(3) 5047(2) 61(2) C(8) 9604(3) 1508(3) 4522(2) 59(2) C(9) 11063(3) 476(3) 3144(2) 54(2) C(10) 11202(4) -2539(4) 3504(3) 133(3) C(11) 9618(4) -2400(4) 2478(3) 110(3) C(12) 11453(4) -1490(4) 2098(2) 106(3) C(13) 5494(3) -538(3) 1669(2) 34(1) C(14) 6428(3) -584(3) 1119(2) 37(2) C(15) 6194(3) 208(3) 640(2) 40(2) C(16) 5154(3) 748(3) 840(2) 38(2) C(17) 4720(3) 290(3) 1476(2) 38(2) C(18) 7410(3) -1405(3) 1029(2) 63(2) C(19) 6897(3) 405(3) -52(2) 68(2) C(20) 4568(3) 1576(3) 398(2) 62(2) C(21) 3579(3) 586(3) 1836(2) 52(2) C(22) 4849(4) -2436(3) 1659(2) 80(2) C(23) 6410(4) -2282(4) 2675(2) 77(2) C(24) 4120(3) -1300(3) 3004(2) 66(2) C(25) 4062(3) 3704(3) 3975(2) 35(1) C(26) 4569(3) 4470(3) 3636(2) 36(2) C(27) 5474(3) 4446(3) 3955(2) 41(2) C(28) 5590(3) 3688(3) 4496(2) 37(2) C(29) 4727(3) 3232(3) 4504(2) 38(2) C(30) 4171(3) 5240(3) 3079(2) 60(2) C(31) 6161(3) 5209(3) 3822(2) 67(2) C(32) 6406(3) 3447(4) 5012(2) 66(2) C(33) 4505(3) 2441(3) 5051(2) 56(2) C(34) 1915(4) 3993(4) 4920(2) 98(2) C(35) 1902(4) 4463(4) 3357(3) 106(3) C(36) 2484(3) 2405(3) 3827(3) 85(2) C(37) 9010(3) 3743(3) 919(2) 38(2) C(38) 8091(3) 4461(3) 1172(2) 38(2) C(39) 7248(3) 4388(3) 780(2) 50(2) C(40) 7635(4) 3633(4) 297(2) 57(2) C(41) 8703(3) 3222(3) 373(2) 48(2)

S7

C(42) 7978(4) 5235(3) 1701(2) 75(2) C(43) 6193(4) 5154(4) 794(3) 102(3) C(44) 7024(4) 3381(4) -275(2) 101(2) C(45) 9413(4) 2452(4) -124(2) 82(2) C(46) 10603(4) 4673(4) 1565(3) 142(3) C(47) 11183(4) 2510(4) 1405(3) 154(3) C(48) 11212(4) 3826(4) 113(3) 110(3) C(49) 5352(3) 897(3) 3444(2) 55(2) C(50) 5318(4) 160(3) 4029(2) 70(2) C(51) 9070(4) 885(4) 1525(2) 91(2) C(52) 9516(5) 171(4) 999(3) 132(3) C(53) 5055(4) 3289(4) 1634(3) 110(2) C(54) 4094(4) 3255(5) 1812(3) 194(3) C(55) 8760(4) 2755(4) 2903(3) 90(2) C(56) 8854(5) 3571(4) 3326(3) 130(3) N(1) 6409(2) 1078(2) 3155(2) 28(1) N(2) 7976(2) 1062(2) 1792(2) 33(1) N(3) 5925(2) 2648(2) 1971(2) 33(1) N(4) 7674(2) 2622(2) 2920(2) 33(1) H(6A) 8609 -2011 4212 97 H(6B) 7884 -1528 3624 97 H(6C) 7549 -1231 4436 97 H(7A) 7298 -34 5094 91 H(7B) 7360 1061 5009 91 H(7C) 8136 326 5465 91 H(8A) 8946 1977 4654 88 H(8B) 10089 1815 4207 88 H(8C) 9915 1256 4952 88 H(9A) 11680 25 3290 82 H(9B) 11061 1121 3276 82 H(9C) 11084 460 2628 82 H(10A) 11632 -2199 3717 200 H(10B) 11655 -3086 3248 200 H(10C) 10719 -2763 3879 200 H(11A) 9180 -2662 2862 165 H(11B) 10079 -2923 2199 165 H(11C) 9171 -1971 2170 165 H(12A) 11115 -1000 1772 159 H(12B) 11760 -2082 1844 159 H(12C) 12005 -1271 2283 159 H(18A) 7918 -1240 644 94 H(18B) 7219 -1987 915 94 H(18C) 7721 -1512 1473 94 H(19A) 7584 -40 -70 102 H(19B) 6980 1061 -60 102 H(19C) 6569 317 -465 102 H(20A) 5000 2040 270 94 H(20B) 3907 1886 677 94 H(20C) 4424 1329 -36 94 H(21A) 3188 135 1719 79 H(21B) 3258 1229 1666 79 H(21C) 3567 584 2352 79 H(22A) 4204 -2106 1472 121 H(22B) 4732 -3003 1940 121 H(22C) 5409 -2628 1264 121 H(23A) 6956 -2605 2309 116

S8

H(23B) 6198 -2756 3020 116 H(23C) 6682 -1836 2919 116 H(24A) 4254 -826 3303 99 H(24B) 4065 -1878 3291 99 H(24C) 3464 -1038 2808 99 H(30A) 3723 5802 3321 90 H(30B) 3767 4989 2777 90 H(30C) 4768 5420 2785 90 H(31A) 6295 5349 3310 100 H(31B) 6828 4957 4006 100 H(31C) 5787 5796 4066 100 H(32A) 7109 3336 4742 99 H(32B) 6326 2871 5294 99 H(32C) 6304 3980 5329 99 H(33A) 5168 2052 5180 85 H(33B) 4138 2037 4842 85 H(33C) 4069 2734 5477 85 H(34A) 1870 4669 4988 147 H(34B) 2288 3605 5285 147 H(34C) 1208 3885 4957 147 H(35A) 1923 5122 3436 159 H(35B) 1174 4405 3430 159 H(35C) 2215 4295 2869 159 H(36A) 1740 2400 3925 128 H(36B) 2877 1933 4140 128 H(36C) 2746 2247 3330 128 H(42A) 8112 5814 1446 113 H(42B) 8484 5018 2038 113 H(42C) 7267 5373 1959 113 H(43A) 6281 5667 446 153 H(43B) 5985 5417 1270 153 H(43C) 5650 4858 677 153 H(44A) 6282 3474 -83 152 H(44B) 7308 2713 -404 152 H(44C) 7099 3796 -698 152 H(45A) 9029 1975 -200 124 H(45B) 10038 2143 94 124 H(45C) 9622 2752 -582 124 H(46A) 11341 4582 1624 212 H(46B) 10183 4661 2032 212 H(46C) 10364 5289 1322 212 H(47A) 11124 1975 1134 231 H(47B) 10882 2433 1902 231 H(47C) 11921 2520 1384 231 H(48A) 11032 3436 -231 165 H(48B) 11963 3622 146 165 H(48C) 11040 4498 -43 165 H(49A) 4891 1507 3618 66 H(49B) 5051 707 3045 66 H(50A) 5714 -464 3855 106 H(50B) 4590 135 4190 106 H(50C) 5628 326 4427 106 H(51A) 9461 710 1938 109 H(51B) 9214 1496 1323 109 H(52A) 9372 -442 1179 199 H(52B) 10274 107 901 199

S9

H(52C) 9205 363 561 199 H(53A) 5095 3952 1704 132 H(53B) 5218 3185 1116 132 H(54A) 4036 2591 1824 291 H(54B) 3671 3626 1464 291 H(54C) 3843 3523 2283 291 H(55A) 9050 2856 2402 108 H(55B) 9198 2158 3084 108 H(56A) 8426 4169 3153 195 H(56B) 9587 3611 3272 195 H(56C) 8610 3462 3829 195 ________________________________________________________________________________

S10

STable 4. Anisotropic displacement parameters (Å2x 103) for [(C5Me4SiMe3)Y(µ3-NCH2CH3)]4 (1c).

The anisotropic displacement factor exponent takes the form: -2π2[ h2 a*2U11 + ... + 2 h k a* b* U12 ] ______________________________________________________________________________ U11 U22 U33 U23 U13 U12 ______________________________________________________________________________ Y(1) 33(1) 37(1) 31(1) 5(1) -6(1) -13(1) Y(2) 36(1) 35(1) 31(1) -4(1) -4(1) -15(1) Y(3) 36(1) 33(1) 31(1) -5(1) 2(1) -14(1) Y(4) 38(1) 35(1) 33(1) 6(1) 2(1) -14(1) Si(1) 59(1) 59(1) 67(1) -14(1) -19(1) -1(1) Si(2) 60(1) 41(1) 48(1) 2(1) -9(1) -22(1) Si(3) 41(1) 66(1) 73(1) -21(1) 3(1) -23(1) Si(4) 45(1) 86(1) 89(1) 45(1) -6(1) -24(1) C(1) 32(2) 41(3) 41(2) 6(2) -17(2) -10(2) C(2) 43(3) 39(3) 42(3) 9(3) -18(2) -16(2) C(3) 37(3) 41(3) 39(2) 12(3) -13(2) -11(2) C(4) 36(2) 51(3) 35(2) 7(3) -20(2) -10(2) C(5) 30(2) 45(3) 37(2) 4(3) -12(2) -7(2) C(6) 76(4) 45(4) 79(3) 10(3) -13(3) -25(3) C(7) 57(3) 83(4) 41(3) 13(3) -3(3) -21(3) C(8) 55(3) 67(4) 56(3) 3(3) -20(3) -11(3) C(9) 35(3) 68(4) 61(3) 0(3) -4(3) -16(3) C(10) 168(6) 84(5) 109(4) -18(4) -43(5) 66(5) C(11) 94(4) 105(5) 144(5) -63(4) 4(4) -47(4) C(12) 82(4) 139(6) 83(4) -51(4) 23(4) -8(4) C(13) 41(3) 34(3) 34(2) -7(2) -11(2) -17(2) C(14) 40(3) 34(3) 40(2) -12(2) -4(2) -12(2) C(15) 57(3) 43(3) 32(2) -14(2) -6(2) -30(2) C(16) 45(3) 43(3) 37(2) -8(2) -20(2) -19(2) C(17) 43(3) 31(3) 44(3) -2(2) -14(2) -16(2) C(18) 64(3) 60(4) 62(3) -16(3) 8(3) -16(3) C(19) 87(4) 81(4) 46(3) -8(3) -2(3) -44(3) C(20) 88(3) 56(4) 57(3) 11(3) -35(3) -32(3) C(21) 41(3) 48(3) 68(3) -3(3) -6(3) -13(3) C(22) 127(4) 56(4) 75(4) 12(3) -17(4) -55(3) C(23) 82(4) 62(4) 80(4) 11(4) -3(3) -12(3) C(24) 73(3) 73(4) 64(3) 10(3) -7(3) -43(3) C(25) 36(3) 33(3) 36(2) -14(2) 7(2) -13(2) C(26) 38(3) 24(3) 42(3) -14(2) 4(2) -3(2) C(27) 47(3) 28(3) 46(3) -19(2) 12(2) -13(2) C(28) 35(3) 44(3) 33(2) -21(2) 0(2) -10(2) C(29) 50(3) 31(3) 33(2) -9(2) 7(2) -15(2) C(30) 66(3) 47(4) 62(3) -4(3) 7(3) -15(3) C(31) 68(3) 52(3) 86(4) -32(3) 31(3) -42(3) C(32) 52(3) 94(4) 56(3) -32(3) -3(3) -19(3) C(33) 76(3) 56(4) 35(3) -5(3) 15(3) -23(3) C(34) 52(3) 134(5) 114(4) -53(4) 36(3) -47(3) C(35) 54(4) 115(6) 151(5) -13(5) -24(4) -16(4) C(36) 63(3) 97(4) 111(4) -25(4) 10(3) -56(3) C(37) 46(3) 34(3) 34(2) 12(2) 3(2) -16(2) C(38) 43(3) 31(3) 40(3) 2(2) 6(2) -15(2) C(39) 43(3) 36(3) 65(3) 23(3) 5(3) -9(3)

S11

C(40) 63(3) 69(4) 44(3) 20(3) -5(3) -33(3) C(41) 53(3) 48(3) 38(3) 13(3) 12(3) -13(3) C(42) 88(4) 53(4) 74(4) -3(3) 23(3) -15(3) C(43) 63(4) 67(4) 155(5) 64(4) 7(4) -4(3) C(44) 131(5) 127(5) 70(3) 42(4) -46(4) -69(4) C(45) 120(5) 67(4) 47(3) -8(3) 38(3) -23(4) C(46) 115(4) 184(7) 174(6) 20(6) -72(4) -104(4) C(47) 29(3) 167(6) 235(7) 148(5) -7(4) -8(4) C(48) 51(4) 120(6) 137(5) 44(5) 35(4) -18(4) C(49) 79(3) 49(3) 41(3) -9(3) 7(3) -29(3) C(50) 98(4) 66(4) 53(3) 18(3) 4(3) -43(3) C(52) 159(6) 76(5) 121(5) 3(5) 60(5) 2(5) C(54) 82(5) 266(7) 235(6) -210(5) -33(5) 17(5) C(56) 207(6) 100(5) 110(5) 47(4) -67(5) -75(5) N(1) 28(2) 33(2) 25(2) 4(2) -1(2) -16(2) N(2) 27(2) 42(2) 29(2) 2(2) -5(2) -11(2) N(3) 39(2) 30(2) 24(2) 11(2) -8(2) 0(2) N(4) 25(2) 39(2) 37(2) 7(2) -2(2) -12(2) ________________________________________________________________________________

S12

Stable 5. Bond lengths [Å] and angles [°] for [(C5Me4SiMe3)Y(µ3-NCH2CH3)]4 (1c) Y(1)-N(1) 2.193(3) Y(1)-N(4) 2.322(3) Y(1)-N(2) 2.342(3) Y(1)-C(1) 2.703(4) Y(1)-C(2) 2.711(4) Y(1)-C(5) 2.722(4) Y(1)-C(3) 2.728(4) Y(1)-C(4) 2.748(4) Y(1)-Y(3) 3.3737(6) Y(1)-Y(2) 3.3793(6) Y(1)-Y(4) 3.4939(6) Y(2)-N(2) 2.211(3) Y(2)-N(3) 2.308(3) Y(2)-N(1) 2.329(3) Y(2)-C(13) 2.685(4) Y(2)-C(14) 2.707(4) Y(2)-C(17) 2.711(4) Y(2)-C(15) 2.728(4) Y(2)-C(16) 2.754(4) Y(2)-Y(4) 3.3825(7) Y(2)-Y(3) 3.4895(7) Y(3)-N(4) 2.227(3) Y(3)-N(3) 2.321(3) Y(3)-N(1) 2.321(3) Y(3)-C(29) 2.704(4) Y(3)-C(26) 2.714(4) Y(3)-C(25) 2.714(4) Y(3)-C(27) 2.734(4) Y(3)-C(28) 2.738(4) Y(3)-Y(4) 3.3849(6) Y(4)-N(3) 2.286(3) Y(4)-N(2) 2.308(3) Y(4)-N(4) 2.330(3) Y(4)-C(37) 2.694(4) Y(4)-C(38) 2.707(4) Y(4)-C(41) 2.719(4) Y(4)-C(39) 2.767(4) Y(4)-C(40) 2.780(4) Si(1)-C(10) 1.830(5) Si(1)-C(11) 1.851(6) Si(1)-C(1) 1.854(4) Si(1)-C(12) 1.875(5) Si(2)-C(23) 1.852(5) Si(2)-C(22) 1.859(5) Si(2)-C(13) 1.864(4) Si(2)-C(24) 1.867(4) Si(3)-C(35) 1.832(5) Si(3)-C(25) 1.847(4) Si(3)-C(36) 1.865(5) Si(3)-C(34) 1.882(4) Si(4)-C(48) 1.850(5) Si(4)-C(47) 1.861(5) Si(4)-C(46) 1.868(6)

Si(4)-C(37) 1.879(4) C(1)-C(2) 1.433(5) C(1)-C(5) 1.447(6) C(2)-C(3) 1.386(6) C(2)-C(6) 1.511(6) C(3)-C(4) 1.407(6) C(3)-C(7) 1.535(5) C(4)-C(5) 1.423(5) C(4)-C(8) 1.527(6) C(5)-C(9) 1.532(6) C(13)-C(17) 1.414(5) C(13)-C(14) 1.462(5) C(14)-C(15) 1.390(5) C(14)-C(18) 1.504(5) C(15)-C(16) 1.395(5) C(15)-C(19) 1.521(5) C(16)-C(17) 1.424(5) C(16)-C(20) 1.504(5) C(17)-C(21) 1.509(5) C(25)-C(29) 1.434(5) C(25)-C(26) 1.465(6) C(26)-C(27) 1.388(6) C(26)-C(30) 1.508(5) C(27)-C(28) 1.421(6) C(27)-C(31) 1.547(6) C(28)-C(29) 1.420(6) C(28)-C(32) 1.500(5) C(29)-C(33) 1.515(6) C(37)-C(38) 1.414(5) C(37)-C(41) 1.447(6) C(38)-C(39) 1.430(6) C(38)-C(42) 1.487(6) C(39)-C(40) 1.392(6) C(39)-C(43) 1.530(6) C(40)-C(41) 1.396(6) C(40)-C(44) 1.527(7) C(41)-C(45) 1.515(6) C(49)-C(50) 1.463(6) C(49)-N(1) 1.476(5) C(51)-N(2) 1.406(5) C(51)-C(52) 1.413(7) C(53)-C(54) 1.257(7) C(53)-N(3) 1.464(6) C(55)-N(4) 1.466(6) C(55)-C(56) 1.477(7) N(1)-Y(1)-N(4) 83.66(11) N(1)-Y(1)-N(2) 83.25(10) N(4)-Y(1)-N(2) 82.11(11) N(1)-Y(1)-C(1) 127.33(13) N(4)-Y(1)-C(1) 145.55(13) N(2)-Y(1)-C(1) 112.94(11) N(1)-Y(1)-C(2) 101.05(12)

S13

N(4)-Y(1)-C(2) 145.89(12) N(2)-Y(1)-C(2) 131.87(12) C(1)-Y(1)-C(2) 30.69(11) N(1)-Y(1)-C(5) 149.33(12) N(4)-Y(1)-C(5) 114.64(13) N(2)-Y(1)-C(5) 122.00(11) C(1)-Y(1)-C(5) 30.94(13) C(2)-Y(1)-C(5) 49.82(13) N(1)-Y(1)-C(3) 100.79(11) N(4)-Y(1)-C(3) 116.40(12) N(2)-Y(1)-C(3) 161.28(12) C(1)-Y(1)-C(3) 50.28(11) C(2)-Y(1)-C(3) 29.51(12) C(5)-Y(1)-C(3) 49.61(11) N(1)-Y(1)-C(4) 126.43(11) N(4)-Y(1)-C(4) 100.99(13) N(2)-Y(1)-C(4) 150.28(11) C(1)-Y(1)-C(4) 50.51(13) C(2)-Y(1)-C(4) 49.13(14) C(5)-Y(1)-C(4) 30.15(11) C(3)-Y(1)-C(4) 29.76(13) N(1)-Y(1)-Y(3) 43.10(9) N(4)-Y(1)-Y(3) 41.07(8) N(2)-Y(1)-Y(3) 85.25(7) C(1)-Y(1)-Y(3) 159.88(8) C(2)-Y(1)-Y(3) 129.85(8) C(5)-Y(1)-Y(3) 144.33(9) C(3)-Y(1)-Y(3) 110.30(8) C(4)-Y(1)-Y(3) 116.62(8) N(1)-Y(1)-Y(2) 43.21(7) N(4)-Y(1)-Y(2) 85.82(8) N(2)-Y(1)-Y(2) 40.61(8) C(1)-Y(1)-Y(2) 126.23(9) C(2)-Y(1)-Y(2) 120.73(10) C(5)-Y(1)-Y(2) 153.40(9) C(3)-Y(1)-Y(2) 137.65(10) C(4)-Y(1)-Y(2) 167.40(9) Y(3)-Y(1)-Y(2) 62.227(13) N(1)-Y(1)-Y(4) 84.55(8) N(4)-Y(1)-Y(4) 41.40(7) N(2)-Y(1)-Y(4) 40.93(8) C(1)-Y(1)-Y(4) 140.76(8) C(2)-Y(1)-Y(4) 170.77(8) C(5)-Y(1)-Y(4) 125.68(9) C(3)-Y(1)-Y(4) 156.96(10) C(4)-Y(1)-Y(4) 132.49(10) Y(3)-Y(1)-Y(4) 59.029(12) Y(2)-Y(1)-Y(4) 58.932(14) N(2)-Y(2)-N(3) 84.49(12) N(2)-Y(2)-N(1) 83.16(10) N(3)-Y(2)-N(1) 82.35(11) N(2)-Y(2)-C(13) 128.04(12) N(3)-Y(2)-C(13) 144.31(11) N(1)-Y(2)-C(13) 112.45(11) N(2)-Y(2)-C(14) 100.68(12) N(3)-Y(2)-C(14) 146.47(11)

N(1)-Y(2)-C(14) 131.03(12) C(13)-Y(2)-C(14) 31.46(11) N(2)-Y(2)-C(17) 149.12(11) N(3)-Y(2)-C(17) 114.05(12) N(1)-Y(2)-C(17) 122.16(11) C(13)-Y(2)-C(17) 30.38(11) C(14)-Y(2)-C(17) 50.11(12) N(2)-Y(2)-C(15) 100.77(12) N(3)-Y(2)-C(15) 116.86(11) N(1)-Y(2)-C(15) 160.56(12) C(13)-Y(2)-C(15) 50.37(12) C(14)-Y(2)-C(15) 29.63(12) C(17)-Y(2)-C(15) 49.36(12) N(2)-Y(2)-C(16) 126.02(11) N(3)-Y(2)-C(16) 100.95(12) N(1)-Y(2)-C(16) 150.73(11) C(13)-Y(2)-C(16) 50.31(12) C(14)-Y(2)-C(16) 49.36(12) C(17)-Y(2)-C(16) 30.20(12) C(15)-Y(2)-C(16) 29.48(11) N(2)-Y(2)-Y(1) 43.60(7) N(3)-Y(2)-Y(1) 86.52(8) N(1)-Y(2)-Y(1) 40.12(7) C(13)-Y(2)-Y(1) 126.21(8) C(14)-Y(2)-Y(1) 120.05(8) C(17)-Y(2)-Y(1) 153.08(9) C(15)-Y(2)-Y(1) 137.61(8) C(16)-Y(2)-Y(1) 167.08(8) N(2)-Y(2)-Y(4) 42.64(9) N(3)-Y(2)-Y(4) 42.33(8) N(1)-Y(2)-Y(4) 85.24(8) C(13)-Y(2)-Y(4) 160.40(8) C(14)-Y(2)-Y(4) 129.72(9) C(17)-Y(2)-Y(4) 144.67(9) C(15)-Y(2)-Y(4) 110.65(9) C(16)-Y(2)-Y(4) 116.90(9) Y(1)-Y(2)-Y(4) 62.225(14) N(2)-Y(2)-Y(3) 84.40(8) N(3)-Y(2)-Y(3) 41.20(7) N(1)-Y(2)-Y(3) 41.29(8) C(13)-Y(2)-Y(3) 140.26(8) C(14)-Y(2)-Y(3) 170.66(9) C(17)-Y(2)-Y(3) 126.02(8) C(15)-Y(2)-Y(3) 157.39(9) C(16)-Y(2)-Y(3) 133.04(8) Y(1)-Y(2)-Y(3) 58.808(13) Y(4)-Y(2)-Y(3) 58.994(13) N(4)-Y(3)-N(3) 84.97(11) N(4)-Y(3)-N(1) 82.92(11) N(3)-Y(3)-N(1) 82.26(11) N(4)-Y(3)-C(29) 127.41(12) N(3)-Y(3)-C(29) 146.34(12) N(1)-Y(3)-C(29) 107.98(11) N(4)-Y(3)-C(26) 122.02(13) N(3)-Y(3)-C(26) 107.95(11) N(1)-Y(3)-C(26) 153.09(12)

S14

C(29)-Y(3)-C(26) 50.25(12) N(4)-Y(3)-C(25) 147.59(13) N(3)-Y(3)-C(25) 116.65(11) N(1)-Y(3)-C(25) 121.79(12) C(29)-Y(3)-C(25) 30.69(11) C(26)-Y(3)-C(25) 31.32(12) N(4)-Y(3)-C(27) 97.63(13) N(3)-Y(3)-C(27) 126.20(12) N(1)-Y(3)-C(27) 151.53(11) C(29)-Y(3)-C(27) 49.71(13) C(26)-Y(3)-C(27) 29.51(12) C(25)-Y(3)-C(27) 50.41(13) N(4)-Y(3)-C(28) 99.79(12) N(3)-Y(3)-C(28) 156.01(12) N(1)-Y(3)-C(28) 121.56(11) C(29)-Y(3)-C(28) 30.24(13) C(26)-Y(3)-C(28) 49.71(12) C(25)-Y(3)-C(28) 50.64(12) C(27)-Y(3)-C(28) 30.10(12) N(4)-Y(3)-Y(1) 43.22(9) N(3)-Y(3)-Y(1) 86.45(7) N(1)-Y(3)-Y(1) 40.20(8) C(29)-Y(3)-Y(1) 122.42(9) C(26)-Y(3)-Y(1) 159.70(9) C(25)-Y(3)-Y(1) 151.16(8) C(27)-Y(3)-Y(1) 130.20(9) C(28)-Y(3)-Y(1) 113.18(8) N(4)-Y(3)-Y(4) 43.20(8) N(3)-Y(3)-Y(4) 42.32(8) N(1)-Y(3)-Y(4) 85.31(7) C(29)-Y(3)-Y(4) 163.77(10) C(26)-Y(3)-Y(4) 119.27(9) C(25)-Y(3)-Y(4) 146.56(8) C(27)-Y(3)-Y(4) 114.55(9) C(28)-Y(3)-Y(4) 134.31(9) Y(1)-Y(3)-Y(4) 62.257(13) N(4)-Y(3)-Y(2) 84.57(9) N(3)-Y(3)-Y(2) 40.93(8) N(1)-Y(3)-Y(2) 41.47(7) C(29)-Y(3)-Y(2) 137.30(10) C(26)-Y(3)-Y(2) 140.78(9) C(25)-Y(3)-Y(2) 127.72(9) C(27)-Y(3)-Y(2) 166.90(9) C(28)-Y(3)-Y(2) 162.23(9) Y(1)-Y(3)-Y(2) 58.965(13) Y(4)-Y(3)-Y(2) 58.926(13) N(3)-Y(4)-N(2) 82.81(11) N(3)-Y(4)-N(4) 83.45(11) N(2)-Y(4)-N(4) 82.68(11) N(3)-Y(4)-C(37) 145.63(11) N(2)-Y(4)-C(37) 125.85(11) N(4)-Y(4)-C(37) 115.64(12) N(3)-Y(4)-C(38) 118.69(12) N(2)-Y(4)-C(38) 156.14(11) N(4)-Y(4)-C(38) 108.52(12) C(37)-Y(4)-C(38) 30.36(11)

N(3)-Y(4)-C(41) 129.56(12) N(2)-Y(4)-C(41) 109.20(12) N(4)-Y(4)-C(41) 145.14(13) C(37)-Y(4)-C(41) 31.02(13) C(38)-Y(4)-C(41) 49.93(13) N(3)-Y(4)-C(39) 95.80(12) N(2)-Y(4)-C(39) 148.29(12) N(4)-Y(4)-C(39) 128.79(13) C(37)-Y(4)-C(39) 49.84(12) C(38)-Y(4)-C(39) 30.27(13) C(41)-Y(4)-C(39) 48.73(12) N(3)-Y(4)-C(40) 101.62(12) N(2)-Y(4)-C(40) 120.04(13) N(4)-Y(4)-C(40) 157.03(14) C(37)-Y(4)-C(40) 49.88(13) C(38)-Y(4)-C(40) 49.32(14) C(41)-Y(4)-C(40) 29.39(12) C(39)-Y(4)-C(40) 29.06(13) N(3)-Y(4)-Y(2) 42.83(8) N(2)-Y(4)-Y(2) 40.45(8) N(4)-Y(4)-Y(2) 85.63(9) C(37)-Y(4)-Y(2) 155.33(9) C(38)-Y(4)-Y(2) 156.73(9) C(41)-Y(4)-Y(2) 125.05(11) C(39)-Y(4)-Y(2) 126.79(10) C(40)-Y(4)-Y(2) 113.45(11) N(3)-Y(4)-Y(3) 43.11(7) N(2)-Y(4)-Y(3) 85.50(7) N(4)-Y(4)-Y(3) 40.88(8) C(37)-Y(4)-Y(3) 142.40(9) C(38)-Y(4)-Y(3) 116.95(8) C(41)-Y(4)-Y(3) 163.68(9) C(39)-Y(4)-Y(3) 114.95(8) C(40)-Y(4)-Y(3) 136.42(9) Y(2)-Y(4)-Y(3) 62.080(13) N(3)-Y(4)-Y(1) 84.12(8) N(2)-Y(4)-Y(1) 41.67(7) N(4)-Y(4)-Y(1) 41.23(8) C(37)-Y(4)-Y(1) 129.43(9) C(38)-Y(4)-Y(1) 142.88(9) C(41)-Y(4)-Y(1) 137.36(9) C(39)-Y(4)-Y(1) 170.01(10) C(40)-Y(4)-Y(1) 160.58(10) Y(2)-Y(4)-Y(1) 58.843(14) Y(3)-Y(4)-Y(1) 58.714(12) C(10)-Si(1)-C(11) 107.9(3) C(10)-Si(1)-C(1) 107.6(2) C(11)-Si(1)-C(1) 114.1(2) C(10)-Si(1)-C(12) 105.2(2) C(11)-Si(1)-C(12) 104.9(2) C(1)-Si(1)-C(12) 116.5(2) C(23)-Si(2)-C(22) 109.2(2) C(23)-Si(2)-C(13) 113.8(2) C(22)-Si(2)-C(13) 107.48(19) C(23)-Si(2)-C(24) 105.6(2) C(22)-Si(2)-C(24) 106.0(2)

S15

C(13)-Si(2)-C(24) 114.4(2) C(35)-Si(3)-C(25) 115.9(2) C(35)-Si(3)-C(36) 105.3(2) C(25)-Si(3)-C(36) 114.1(2) C(35)-Si(3)-C(34) 105.1(2) C(25)-Si(3)-C(34) 108.6(2) C(36)-Si(3)-C(34) 107.1(2) C(48)-Si(4)-C(47) 105.4(2) C(48)-Si(4)-C(46) 105.2(3) C(47)-Si(4)-C(46) 106.9(3) C(48)-Si(4)-C(37) 110.3(2) C(47)-Si(4)-C(37) 115.8(2) C(46)-Si(4)-C(37) 112.5(2) C(2)-C(1)-C(5) 105.2(3) C(2)-C(1)-Si(1) 125.5(3) C(5)-C(1)-Si(1) 125.0(3) C(2)-C(1)-Y(1) 75.0(2) C(5)-C(1)-Y(1) 75.2(2) Si(1)-C(1)-Y(1) 133.14(19) C(3)-C(2)-C(1) 109.9(4) C(3)-C(2)-C(6) 124.7(4) C(1)-C(2)-C(6) 125.1(4) C(3)-C(2)-Y(1) 75.9(2) C(1)-C(2)-Y(1) 74.3(2) C(6)-C(2)-Y(1) 122.1(3) C(2)-C(3)-C(4) 108.8(3) C(2)-C(3)-C(7) 126.8(4) C(4)-C(3)-C(7) 124.1(4) C(2)-C(3)-Y(1) 74.6(2) C(4)-C(3)-Y(1) 75.9(2) C(7)-C(3)-Y(1) 121.6(3) C(3)-C(4)-C(5) 107.8(4) C(3)-C(4)-C(8) 126.1(3) C(5)-C(4)-C(8) 125.5(4) C(3)-C(4)-Y(1) 74.4(2) C(5)-C(4)-Y(1) 73.9(2) C(8)-C(4)-Y(1) 124.1(3) C(4)-C(5)-C(1) 108.3(4) C(4)-C(5)-C(9) 124.2(4) C(1)-C(5)-C(9) 127.3(3) C(4)-C(5)-Y(1) 75.9(2) C(1)-C(5)-Y(1) 73.8(2) C(9)-C(5)-Y(1) 120.3(3) C(17)-C(13)-C(14) 105.9(3) C(17)-C(13)-Si(2) 126.8(3) C(14)-C(13)-Si(2) 123.5(3) C(17)-C(13)-Y(2) 75.9(3) C(14)-C(13)-Y(2) 75.1(2) Si(2)-C(13)-Y(2) 131.94(19) C(15)-C(14)-C(13) 107.7(3) C(15)-C(14)-C(18) 125.7(4) C(13)-C(14)-C(18) 126.2(4) C(15)-C(14)-Y(2) 76.0(2) C(13)-C(14)-Y(2) 73.4(2) C(18)-C(14)-Y(2) 122.2(3) C(14)-C(15)-C(16) 110.0(4)

C(14)-C(15)-C(19) 125.9(4) C(16)-C(15)-C(19) 123.8(4) C(14)-C(15)-Y(2) 74.4(2) C(16)-C(15)-Y(2) 76.3(2) C(19)-C(15)-Y(2) 122.0(3) C(15)-C(16)-C(17) 107.4(4) C(15)-C(16)-C(20) 125.2(4) C(17)-C(16)-C(20) 127.0(4) C(15)-C(16)-Y(2) 74.2(2) C(17)-C(16)-Y(2) 73.3(2) C(20)-C(16)-Y(2) 124.3(3) C(13)-C(17)-C(16) 109.1(3) C(13)-C(17)-C(21) 125.8(4) C(16)-C(17)-C(21) 124.8(4) C(13)-C(17)-Y(2) 73.8(2) C(16)-C(17)-Y(2) 76.5(3) C(21)-C(17)-Y(2) 121.1(3) C(29)-C(25)-C(26) 105.1(4) C(29)-C(25)-Si(3) 123.9(3) C(26)-C(25)-Si(3) 127.3(3) C(29)-C(25)-Y(3) 74.3(2) C(26)-C(25)-Y(3) 74.3(2) Si(3)-C(25)-Y(3) 133.1(2) C(27)-C(26)-C(25) 108.8(4) C(27)-C(26)-C(30) 122.8(4) C(25)-C(26)-C(30) 128.2(4) C(27)-C(26)-Y(3) 76.0(2) C(25)-C(26)-Y(3) 74.3(2) C(30)-C(26)-Y(3) 120.2(2) C(26)-C(27)-C(28) 109.4(4) C(26)-C(27)-C(31) 125.4(4) C(28)-C(27)-C(31) 124.8(4) C(26)-C(27)-Y(3) 74.5(2) C(28)-C(27)-Y(3) 75.1(2) C(31)-C(27)-Y(3) 123.4(2) C(29)-C(28)-C(27) 107.2(4) C(29)-C(28)-C(32) 125.1(4) C(27)-C(28)-C(32) 127.5(4) C(29)-C(28)-Y(3) 73.6(2) C(27)-C(28)-Y(3) 74.8(2) C(32)-C(28)-Y(3) 120.9(2) C(28)-C(29)-C(25) 109.6(4) C(28)-C(29)-C(33) 123.8(4) C(25)-C(29)-C(33) 126.3(4) C(28)-C(29)-Y(3) 76.2(2) C(25)-C(29)-Y(3) 75.0(2) C(33)-C(29)-Y(3) 120.5(3) C(38)-C(37)-C(41) 106.3(4) C(38)-C(37)-Si(4) 128.7(4) C(41)-C(37)-Si(4) 122.5(3) C(38)-C(37)-Y(4) 75.3(2) C(41)-C(37)-Y(4) 75.4(2) Si(4)-C(37)-Y(4) 128.72(19) C(37)-C(38)-C(39) 108.0(4) C(37)-C(38)-C(42) 128.8(4) C(39)-C(38)-C(42) 123.0(4)

S16

C(37)-C(38)-Y(4) 74.3(3) C(39)-C(38)-Y(4) 77.2(3) C(42)-C(38)-Y(4) 118.6(3) C(40)-C(39)-C(38) 108.5(4) C(40)-C(39)-C(43) 126.7(4) C(38)-C(39)-C(43) 123.7(4) C(40)-C(39)-Y(4) 76.0(3) C(38)-C(39)-Y(4) 72.5(2) C(43)-C(39)-Y(4) 127.0(3) C(39)-C(40)-C(41) 108.6(4) C(39)-C(40)-C(44) 125.1(4) C(41)-C(40)-C(44) 126.0(4) C(39)-C(40)-Y(4) 75.0(2) C(41)-C(40)-Y(4) 72.9(2) C(44)-C(40)-Y(4) 123.5(3) C(40)-C(41)-C(37) 108.6(4) C(40)-C(41)-C(45) 122.9(4) C(37)-C(41)-C(45) 128.0(4) C(40)-C(41)-Y(4) 77.7(2) C(37)-C(41)-Y(4) 73.5(2) C(45)-C(41)-Y(4) 121.5(3) C(50)-C(49)-N(1) 117.1(4) N(2)-C(51)-C(52) 119.9(5) C(54)-C(53)-N(3) 122.4(5) N(4)-C(55)-C(56) 115.5(4) C(49)-N(1)-Y(1) 159.0(3) C(49)-N(1)-Y(3) 97.1(2) Y(1)-N(1)-Y(3) 96.70(13) C(49)-N(1)-Y(2) 97.2(2) Y(1)-N(1)-Y(2) 96.67(10) Y(3)-N(1)-Y(2) 97.24(11) C(51)-N(2)-Y(2) 160.4(3) C(51)-N(2)-Y(4) 95.5(3) Y(2)-N(2)-Y(4) 96.90(11) C(51)-N(2)-Y(1) 97.7(2) Y(2)-N(2)-Y(1) 95.79(11) Y(4)-N(2)-Y(1) 97.40(12) C(53)-N(3)-Y(4) 122.5(3) C(53)-N(3)-Y(2) 122.7(3) Y(4)-N(3)-Y(2) 94.83(11) C(53)-N(3)-Y(3) 118.0(3) Y(4)-N(3)-Y(3) 94.58(12) Y(2)-N(3)-Y(3) 97.87(11) C(55)-N(4)-Y(3) 162.3(3) C(55)-N(4)-Y(1) 95.6(2) Y(3)-N(4)-Y(1) 95.72(13) C(55)-N(4)-Y(4) 96.1(2) Y(3)-N(4)-Y(4) 95.91(12) Y(1)-N(4)-Y(4) 97.38(12) Symmetry transformations used to generate equivalent atoms: #1 -x+1,y,-z+1/2

S17

Stable 6. Crystal data and structure refinement for [(C5Me4SiMe3)Lu{N(CH2Ph)C(Ph)N}(THF)]2·2(THF) (2·2(THF)). _________________________________________________________________________________ Identification code 02124cu Empirical formula C68 H98 Lu2 N4 O4 Si2 Formula weight 1441.62 Temperature 193(1) K Wavelength 0.71073 Å Crystal system Triclinic Space group P-1 Unit cell dimensions a = 10.9911(13) Å α= 111.9930(10)°. b = 12.9453(15) Å β= 95.9730(10)°. c = 13.5493(16) Å γ = 108.2880(10)°. Volume 1642.6(3) Å3 Z 1 Density (calculated) 1.457 Mg/m3 Absorption coefficient 3.073 mm-1 F(000) 736 Crystal size 0.6 x 0.4 x 0.2 mm3 Theta range for data collection 1.67 to 25.05°. Index ranges -10

S18

Stable 7. Atomic coordinates (x 104) and equivalent isotropic displacement parameters (Å2x 103) for [(C5Me4SiMe3)Lu{N(CH2Ph)C(Ph)N}(THF)]2·2(THF) (2·2(THF)). U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________________________ x y z U(eq) ________________________________________________________________________________ Lu(1) 5192(1) 5960(1) 1318(1) 19(1) N(1) 7049(4) 7430(4) 1250(3) 24(1) N(2) 5538(4) 5957(3) -347(3) 20(1) Si(1) 3413(2) 6026(2) 3868(1) 35(1) O(1) 6604(3) 5948(3) 2729(3) 31(1) O(2) 2760(10) 8290(12) 7489(10) 201(6) C(1) 3694(5) 6483(5) 2731(4) 27(1) C(2) 2833(5) 5768(5) 1640(4) 26(1) C(3) 3093(5) 6461(5) 1039(4) 28(1) C(4) 4112(5) 7606(4) 1731(4) 27(1) C(5) 4463(5) 7611(5) 2760(4) 28(1) C(6) 1736(5) 4556(5) 1218(5) 35(1) C(7) 2334(6) 6096(6) -108(5) 46(2) C(8) 4578(6) 8658(5) 1461(6) 44(2) C(9) 5418(6) 8723(5) 3749(5) 41(1) C(10) 3575(9) 4554(8) 3619(7) 68(2) C(11) 4510(7) 7163(7) 5255(5) 61(2) C(12) 1678(7) 5879(8) 3983(6) 58(2) C(13) 7977(5) 8653(4) 1938(4) 28(1) C(14) 9326(5) 8748(5) 2455(4) 26(1) C(15) 9844(5) 7889(5) 1958(5) 39(1) C(16) 11074(6) 7989(6) 2443(5) 47(2) C(17) 11801(5) 8928(6) 3437(5) 45(2) C(18) 11292(6) 9786(6) 3946(5) 53(2) C(19) 10071(5) 9700(5) 3451(5) 38(1) C(20) 6497(4) 7040(4) 176(4) 23(1) C(21) 6888(5) 7811(4) -431(4) 26(1) C(22) 5890(5) 7943(5) -1039(4) 32(1) C(23) 6191(6) 8608(5) -1653(5) 41(1) C(24) 7474(7) 9124(6) -1668(5) 49(2) C(25) 8478(7) 9002(6) -1079(6) 48(2) C(26) 8188(5) 8356(5) -455(5) 34(1) C(27) 7455(6) 7040(5) 3700(5) 42(1) C(28) 8586(7) 6754(7) 4095(6) 62(2) C(29) 8178(8) 5434(8) 3458(8) 121(3) C(30) 6850(7) 4952(6) 2803(6) 55(2) C(31) 2621(10) 8549(9) 8568(8) 86(3) C(32) 1196(11) 7854(10) 8404(9) 99(3) C(33) 579(11) 7682(11) 7288(9) 106(3) C(34) 1599(15) 7870(14) 6802(12) 130(5) H(6A) 908 4652 1247 53 H(6B) 1886 4159 1665 53 H(6C) 1711 4078 471 53 H(7A) 1970 5233 -502 68 H(7B) 2918 6436 -483 68 H(7C) 1629 6387 -72 68 H(8A) 5328 9293 2034 65 H(8B) 3878 8942 1397 65 H(8C) 4828 8417 777 65

S19

H(9A) 6090 9188 3515 62 H(9B) 5824 8486 4245 62 H(9C) 4948 9201 4117 62 H(10A) 3020 3948 2912 102 H(10B) 3309 4316 4180 102 H(10C) 4480 4645 3640 102 H(11A) 5416 7279 5251 91 H(11B) 4275 6880 5797 91 H(11C) 4402 7915 5429 91 H(12A) 1593 6636 4135 87 H(12B) 1499 5655 4569 87 H(12C) 1058 5270 3304 87 H(13A) 7596 9028 2519 33 H(13B) 8096 9104 1498 33 H(15) 9356 7236 1288 47 H(16) 11408 7411 2090 57 H(17) 12623 8991 3765 54 H(18) 11771 10424 4626 63 H(19) 9752 10294 3794 46 H(22) 5013 7585 -1037 39 H(23) 5519 8698 -2049 50 H(24) 7673 9563 -2079 59 H(25) 9349 9352 -1099 58 H(26) 8871 8288 -49 41 H(27A) 6978 7238 4262 51 H(27B) 7776 7715 3514 51 H(28A) 9394 7188 3956 75 H(28B) 8732 6972 4877 75 H(29A) 8768 5269 2989 145 H(29B) 8222 5061 3956 145 H(30A) 6230 4580 3146 65 H(30B) 6756 4350 2077 65 H(31A) 2850 9406 8992 103 H(31B) 3176 8285 8942 103 H(32A) 837 8303 8961 119 H(32B) 1061 7085 8424 119 H(33A) -85 6872 6871 127 H(33B) 167 8256 7345 127 H(34A) 1482 7117 6197 156 H(34B) 1579 8439 6501 156 ________________________________________________________________________________

S20

STable 8. Anisotropic displacement parameters (Å2x 103) for [(C5Me4SiMe3)Lu{N(CH2Ph)C(Ph)N}(THF)]2·2(THF) (2·2(THF)). The anisotropic displacement

factor exponent takes the form: -2π2[ h2 a*2U11 + ... + 2 h k a* b* U12 ] ______________________________________________________________________________ U11 U22 U33 U23 U13 U12 ______________________________________________________________________________ Lu(1) 14(1) 16(1) 18(1) 2(1) -1(1) 3(1) N(1) 17(2) 19(2) 28(2) 7(2) 0(2) 0(2) Si(1) 32(1) 46(1) 28(1) 14(1) 10(1) 17(1) O(1) 29(2) 26(2) 30(2) 8(2) -5(2) 8(2) O(2) 115(8) 282(15) 183(11) 70(10) 97(8) 64(9) C(1) 20(2) 27(3) 24(3) 2(2) 2(2) 10(2) C(2) 17(2) 28(3) 24(3) 4(2) 3(2) 8(2) C(3) 20(2) 34(3) 30(3) 12(2) 4(2) 13(2) C(4) 21(2) 22(3) 38(3) 11(2) 9(2) 9(2) C(5) 18(2) 24(3) 28(3) -1(2) 4(2) 7(2) C(6) 22(3) 32(3) 36(3) 4(2) 4(2) 2(2) C(7) 32(3) 65(4) 39(3) 22(3) 0(3) 21(3) C(8) 42(3) 35(3) 63(4) 25(3) 20(3) 20(3) C(9) 31(3) 30(3) 38(3) -9(3) -1(2) 10(2) C(10) 92(6) 79(6) 61(5) 39(4) 35(5) 53(5) C(11) 58(4) 88(6) 29(3) 22(4) 8(3) 24(4) C(12) 47(4) 87(6) 57(4) 38(4) 32(4) 32(4) C(13) 20(2) 24(3) 28(3) 4(2) -1(2) 6(2) C(14) 20(2) 26(3) 28(3) 10(2) 3(2) 5(2) C(15) 31(3) 37(3) 29(3) -3(3) -3(2) 13(3) C(16) 35(3) 58(4) 48(4) 13(3) 11(3) 28(3) C(17) 17(3) 54(4) 49(4) 14(3) -7(2) 9(3) C(18) 31(3) 44(4) 44(4) -5(3) -19(3) 3(3) C(19) 27(3) 28(3) 34(3) -4(2) -6(2) 6(2) C(20) 14(2) 21(3) 26(3) 6(2) 0(2) 5(2) C(21) 27(3) 16(2) 22(3) 1(2) 2(2) 3(2) C(22) 31(3) 26(3) 34(3) 11(2) 2(2) 8(2) C(23) 49(4) 34(3) 33(3) 14(3) -3(3) 10(3) C(24) 62(4) 36(4) 45(4) 23(3) 12(3) 7(3) C(25) 45(4) 35(4) 56(4) 21(3) 16(3) 3(3) C(26) 29(3) 27(3) 38(3) 12(2) 6(2) 4(2) C(27) 41(3) 36(3) 31(3) 6(3) -5(3) 7(3) C(28) 44(4) 57(5) 63(5) 22(4) -22(3) 6(3) C(29) 76(5) 70(6) 173(7) 34(5) -64(5) 25(4) ________________________________________________________________________________

S21

Stable 9. Bond lengths [Å] and angles [°] for [(C5Me4SiMe3)Lu{N(CH2Ph)C(Ph)N}(THF)]2·2(THF) (2·2(THF)). Lu(1)-N(2)#1 2.149(4) Lu(1)-N(2) 2.326(4) Lu(1)-O(1) 2.341(3) Lu(1)-N(1) 2.352(4) Lu(1)-C(3) 2.612(5) Lu(1)-C(2) 2.623(5) Lu(1)-C(4) 2.663(5) Lu(1)-C(1) 2.686(5) Lu(1)-C(20) 2.689(5) Lu(1)-C(5) 2.701(5) Lu(1)-Lu(1)#1 3.3913(5) N(1)-C(20) 1.347(6) N(1)-C(13) 1.449(6) N(2)-C(20) 1.324(6) N(2)-Lu(1)#1 2.149(4) Si(1)-C(1) 1.867(6) Si(1)-C(11) 1.870(7) Si(1)-C(10) 1.876(7) Si(1)-C(12) 1.885(7) O(1)-C(30) 1.434(7) O(1)-C(27) 1.458(6) O(2)-C(34) 1.315(16) O(2)-C(31) 1.409(13) C(1)-C(5) 1.423(7) C(1)-C(2) 1.440(7) C(2)-C(3) 1.408(7) C(2)-C(6) 1.497(7) C(3)-C(4) 1.425(7) C(3)-C(7) 1.507(7) C(4)-C(5) 1.403(7) C(4)-C(8) 1.493(8) C(5)-C(9) 1.512(7) C(6)-H(6A) 0.9600 C(6)-H(6B) 0.9600 C(6)-H(6C) 0.9600 C(7)-H(7A) 0.9600 C(7)-H(7B) 0.9600 C(7)-H(7C) 0.9600 C(8)-H(8A) 0.9600 C(8)-H(8B) 0.9600 C(8)-H(8C) 0.9600 C(9)-H(9A) 0.9600 C(9)-H(9B) 0.9600 C(9)-H(9C) 0.9600 C(10)-H(10A) 0.9600 C(10)-H(10B) 0.9600 C(10)-H(10C) 0.9600 C(11)-H(11A) 0.9600 C(11)-H(11B) 0.9600 C(11)-H(11C) 0.9600 C(12)-H(12A) 0.9600 C(12)-H(12B) 0.9600 C(12)-H(12C) 0.9600

C(13)-C(14) 1.521(6) C(13)-H(13A) 0.9700 C(13)-H(13B) 0.9700 C(14)-C(19) 1.379(7) C(14)-C(15) 1.389(7) C(15)-C(16) 1.385(8) C(15)-H(15) 0.9300 C(16)-C(17) 1.368(9) C(16)-H(16) 0.9300 C(17)-C(18) 1.385(9) C(17)-H(17) 0.9300 C(18)-C(19) 1.388(8) C(18)-H(18) 0.9300 C(19)-H(19) 0.9300 C(20)-C(21) 1.508(7) C(21)-C(26) 1.391(7) C(21)-C(22) 1.396(7) C(22)-C(23) 1.398(8) C(22)-H(22) 0.9300 C(23)-C(24) 1.364(9) C(23)-H(23) 0.9300 C(24)-C(25) 1.378(9) C(24)-H(24) 0.9300 C(25)-C(26) 1.391(8) C(25)-H(25) 0.9300 C(26)-H(26) 0.9300 C(27)-C(28) 1.506(9) C(27)-H(27A) 0.9700 C(27)-H(27B) 0.9700 C(28)-C(29) 1.483(11) C(28)-H(28A) 0.9700 C(28)-H(28B) 0.9700 C(29)-C(30) 1.432(10) C(29)-H(29A) 0.9700 C(29)-H(29B) 0.9700 C(30)-H(30A) 0.9700 C(30)-H(30B) 0.9700 C(31)-C(32) 1.485(14) C(31)-H(31A) 0.9700 C(31)-H(31B) 0.9700 C(32)-C(33) 1.495(14) C(32)-H(32A) 0.9700 C(32)-H(32B) 0.9700 C(33)-C(34) 1.361(16) C(33)-H(33A) 0.9700 C(33)-H(33B) 0.9700 C(34)-H(34A) 0.9700 C(34)-H(34B) 0.9700 N(2)#1-Lu(1)-N(2) 81.53(15) N(2)#1-Lu(1)-O(1) 94.29(13) N(2)-Lu(1)-O(1) 129.14(13) N(2)#1-Lu(1)-N(1) 127.04(14)

S22

N(2)-Lu(1)-N(1) 58.66(14) O(1)-Lu(1)-N(1) 86.96(13) N(2)#1-Lu(1)-C(3) 103.09(15) N(2)-Lu(1)-C(3) 90.84(14) O(1)-Lu(1)-C(3) 138.59(14) N(1)-Lu(1)-C(3) 110.29(15) N(2)#1-Lu(1)-C(2) 89.92(15) N(2)-Lu(1)-C(2) 117.10(14) O(1)-Lu(1)-C(2) 113.54(14) N(1)-Lu(1)-C(2) 137.34(15) C(3)-Lu(1)-C(2) 31.21(16) N(2)#1-Lu(1)-C(4) 134.41(15) N(2)-Lu(1)-C(4) 94.46(14) O(1)-Lu(1)-C(4) 121.15(14) N(1)-Lu(1)-C(4) 85.73(14) C(3)-Lu(1)-C(4) 31.33(16) C(2)-Lu(1)-C(4) 51.62(16) N(2)#1-Lu(1)-C(1) 109.65(15) N(2)-Lu(1)-C(1) 141.97(14) O(1)-Lu(1)-C(1) 87.27(14) N(1)-Lu(1)-C(1) 123.28(15) C(3)-Lu(1)-C(1) 51.58(15) C(2)-Lu(1)-C(1) 31.44(14) C(4)-Lu(1)-C(1) 51.22(16) N(2)#1-Lu(1)-C(20) 108.11(14) N(2)-Lu(1)-C(20) 29.49(14) O(1)-Lu(1)-C(20) 113.11(13) N(1)-Lu(1)-C(20) 30.04(13) C(3)-Lu(1)-C(20) 96.86(15) C(2)-Lu(1)-C(20) 128.04(15) C(4)-Lu(1)-C(20) 84.89(15) C(1)-Lu(1)-C(20) 135.16(15) N(2)#1-Lu(1)-C(5) 139.20(15) N(2)-Lu(1)-C(5) 123.15(15) O(1)-Lu(1)-C(5) 92.39(14) N(1)-Lu(1)-C(5) 93.45(15) C(3)-Lu(1)-C(5) 50.71(15) C(2)-Lu(1)-C(5) 50.93(15) C(4)-Lu(1)-C(5) 30.32(16) C(1)-Lu(1)-C(5) 30.64(16) C(20)-Lu(1)-C(5) 105.98(15) N(2)#1-Lu(1)-Lu(1)#1 42.72(10) N(2)-Lu(1)-Lu(1)#1 38.81(9) O(1)-Lu(1)-Lu(1)#1 118.71(9) N(1)-Lu(1)-Lu(1)#1 91.43(10) C(3)-Lu(1)-Lu(1)#1 98.83(11) C(2)-Lu(1)-Lu(1)#1 108.15(11) C(4)-Lu(1)-Lu(1)#1 119.78(12) C(1)-Lu(1)-Lu(1)#1 138.88(10) C(20)-Lu(1)-Lu(1)#1 66.42(10) C(5)-Lu(1)-Lu(1)#1 148.74(11) C(20)-N(1)-C(13) 122.9(4) C(20)-N(1)-Lu(1) 89.0(3) C(13)-N(1)-Lu(1) 139.4(3) C(20)-N(2)-Lu(1)#1 152.9(3) C(20)-N(2)-Lu(1) 90.6(3)

Lu(1)#1-N(2)-Lu(1) 98.47(15) C(1)-Si(1)-C(11) 114.6(3) C(1)-Si(1)-C(10) 113.3(3) C(11)-Si(1)-C(10) 107.4(4) C(1)-Si(1)-C(12) 106.9(3) C(11)-Si(1)-C(12) 105.4(3) C(10)-Si(1)-C(12) 108.8(4) C(30)-O(1)-C(27) 107.9(4) C(30)-O(1)-Lu(1) 129.1(4) C(27)-O(1)-Lu(1) 123.0(3) C(34)-O(2)-C(31) 110.4(10) C(5)-C(1)-C(2) 106.3(5) C(5)-C(1)-Si(1) 130.8(4) C(2)-C(1)-Si(1) 121.2(4) C(5)-C(1)-Lu(1) 75.3(3) C(2)-C(1)-Lu(1) 71.9(3) Si(1)-C(1)-Lu(1) 129.3(2) C(3)-C(2)-C(1) 108.1(5) C(3)-C(2)-C(6) 124.0(5) C(1)-C(2)-C(6) 127.6(5) C(3)-C(2)-Lu(1) 73.9(3) C(1)-C(2)-Lu(1) 76.7(3) C(6)-C(2)-Lu(1) 120.6(3) C(2)-C(3)-C(4) 108.7(4) C(2)-C(3)-C(7) 125.6(5) C(4)-C(3)-C(7) 125.5(5) C(2)-C(3)-Lu(1) 74.9(3) C(4)-C(3)-Lu(1) 76.3(3) C(7)-C(3)-Lu(1) 119.5(4) C(5)-C(4)-C(3) 107.2(5) C(5)-C(4)-C(8) 126.3(5) C(3)-C(4)-C(8) 126.0(5) C(5)-C(4)-Lu(1) 76.4(3) C(3)-C(4)-Lu(1) 72.4(3) C(8)-C(4)-Lu(1) 123.4(3) C(4)-C(5)-C(1) 109.8(4) C(4)-C(5)-C(9) 122.7(5) C(1)-C(5)-C(9) 127.2(5) C(4)-C(5)-Lu(1) 73.3(3) C(1)-C(5)-Lu(1) 74.1(3) C(9)-C(5)-Lu(1) 124.0(3) C(2)-C(6)-H(6A) 109.5 C(2)-C(6)-H(6B) 109.5 H(6A)-C(6)-H(6B) 109.5 C(2)-C(6)-H(6C) 109.5 H(6A)-C(6)-H(6C) 109.5 H(6B)-C(6)-H(6C) 109.5 C(3)-C(7)-H(7A) 109.5 C(3)-C(7)-H(7B) 109.4 H(7A)-C(7)-H(7B) 109.5 C(3)-C(7)-H(7C) 109.5 H(7A)-C(7)-H(7C) 109.5 H(7B)-C(7)-H(7C) 109.5 C(4)-C(8)-H(8A) 109.5 C(4)-C(8)-H(8B) 109.5 H(8A)-C(8)-H(8B) 109.5

S23

C(4)-C(8)-H(8C) 109.5 H(8A)-C(8)-H(8C) 109.5 H(8B)-C(8)-H(8C) 109.5 C(5)-C(9)-H(9A) 109.5 C(5)-C(9)-H(9B) 109.5 H(9A)-C(9)-H(9B) 109.5 C(5)-C(9)-H(9C) 109.5 H(9A)-C(9)-H(9C) 109.5 H(9B)-C(9)-H(9C) 109.5 Si(1)-C(10)-H(10A) 109.5 Si(1)-C(10)-H(10B) 109.5 H(10A)-C(10)-H(10B) 109.5 Si(1)-C(10)-H(10C) 109.5 H(10A)-C(10)-H(10C) 109.5 H(10B)-C(10)-H(10C) 109.5 Si(1)-C(11)-H(11A) 109.5 Si(1)-C(11)-H(11B) 109.5 H(11A)-C(11)-H(11B) 109.5 Si(1)-C(11)-H(11C) 109.5 H(11A)-C(11)-H(11C) 109.5 H(11B)-C(11)-H(11C) 109.5 Si(1)-C(12)-H(12A) 109.5 Si(1)-C(12)-H(12B) 109.5 H(12A)-C(12)-H(12B) 109.5 Si(1)-C(12)-H(12C) 109.5 H(12A)-C(12)-H(12C) 109.5 H(12B)-C(12)-H(12C) 109.5 N(1)-C(13)-C(14) 114.3(4) N(1)-C(13)-H(13A) 108.7 C(14)-C(13)-H(13A) 108.7 N(1)-C(13)-H(13B) 108.7 C(14)-C(13)-H(13B) 108.7 H(13A)-C(13)-H(13B) 107.6 C(19)-C(14)-C(15) 118.0(5) C(19)-C(14)-C(13) 120.1(4) C(15)-C(14)-C(13) 121.9(5) C(16)-C(15)-C(14) 121.1(5) C(16)-C(15)-H(15) 119.5 C(14)-C(15)-H(15) 119.5 C(17)-C(16)-C(15) 120.7(5) C(17)-C(16)-H(16) 119.7 C(15)-C(16)-H(16) 119.7 C(16)-C(17)-C(18) 118.9(5) C(16)-C(17)-H(17) 120.6 C(18)-C(17)-H(17) 120.6 C(17)-C(18)-C(19) 120.5(5) C(17)-C(18)-H(18) 119.7 C(19)-C(18)-H(18) 119.7 C(14)-C(19)-C(18) 120.9(5) C(14)-C(19)-H(19) 119.6 C(18)-C(19)-H(19) 119.6 N(2)-C(20)-N(1) 118.2(4) N(2)-C(20)-C(21) 119.3(4) N(1)-C(20)-C(21) 122.5(4) N(2)-C(20)-Lu(1) 59.9(2) N(1)-C(20)-Lu(1) 61.0(2)

C(21)-C(20)-Lu(1) 161.5(3) C(26)-C(21)-C(22) 118.1(5) C(26)-C(21)-C(20) 123.4(5) C(22)-C(21)-C(20) 118.4(4) C(21)-C(22)-C(23) 120.9(5) C(21)-C(22)-H(22) 119.6 C(23)-C(22)-H(22) 119.6 C(24)-C(23)-C(22) 119.7(6) C(24)-C(23)-H(23) 120.1 C(22)-C(23)-H(23) 120.1 C(23)-C(24)-C(25) 120.6(6) C(23)-C(24)-H(24) 119.7 C(25)-C(24)-H(24) 119.7 C(24)-C(25)-C(26) 120.0(6) C(24)-C(25)-H(25) 120.0 C(26)-C(25)-H(25) 120.0 C(25)-C(26)-C(21) 120.7(5) C(25)-C(26)-H(26) 119.6 C(21)-C(26)-H(26) 119.7 O(1)-C(27)-C(28) 105.3(5) O(1)-C(27)-H(27A) 110.7 C(28)-C(27)-H(27A) 110.7 O(1)-C(27)-H(27B) 110.7 C(28)-C(27)-H(27B) 110.7 H(27A)-C(27)-H(27B) 108.8 C(29)-C(28)-C(27) 105.3(5) C(29)-C(28)-H(28A) 110.5 C(27)-C(28)-H(28A) 110.7 C(29)-C(28)-H(28B) 110.9 C(27)-C(28)-H(28B) 110.7 H(28A)-C(28)-H(28B) 108.8 C(30)-C(29)-C(28) 108.5(7) C(30)-C(29)-H(29A) 110.2 C(28)-C(29)-H(29A) 110.2 C(30)-C(29)-H(29B) 109.8 C(28)-C(29)-H(29B) 109.8 H(29A)-C(29)-H(29B) 108.4 C(29)-C(30)-O(1) 106.5(6) C(29)-C(30)-H(30A) 110.6 O(1)-C(30)-H(30A) 110.4 C(29)-C(30)-H(30B) 110.3 O(1)-C(30)-H(30B) 110.4 H(30A)-C(30)-H(30B) 108.6 O(2)-C(31)-C(32) 103.5(9) O(2)-C(31)-H(31A) 111.1 C(32)-C(31)-H(31A) 111.1 O(2)-C(31)-H(31B) 111.0 C(32)-C(31)-H(31B) 111.0 H(31A)-C(31)-H(31B) 109.0 C(31)-C(32)-C(33) 103.2(9) C(31)-C(32)-H(32A) 111.1 C(33)-C(32)-H(32A) 111.1 C(31)-C(32)-H(32B) 111.1 C(33)-C(32)-H(32B) 111.1 H(32A)-C(32)-H(32B) 109.1 C(34)-C(33)-C(32) 105.0(11)

S24

C(34)-C(33)-H(33A) 110.7 C(32)-C(33)-H(33A) 110.7 C(34)-C(33)-H(33B) 110.8 C(32)-C(33)-H(33B) 110.7 H(33A)-C(33)-H(33B) 108.8 O(2)-C(34)-C(33) 112.6(13) O(2)-C(34)-H(34A) 109.1 C(33)-C(34)-H(34A) 109.1 O(2)-C(34)-H(34B) 109.0 C(33)-C(34)-H(34B) 109.0 H(34A)-C(34)-H(34B) 107.8 Symmetry transformations used to generate equivalent atoms: #1 -x+1,-y+1,-z

S25

Stable 10. Crystal data and structure refinement for {(C5Me4SiMe3)Lu}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3a). _________________________________________________________________________________ Identification code 404cui2 Empirical formula C77 H89 Lu2 N7 O Si2 Formula weight 1534.67 Temperature 193(1) K Wavelength 0.71073 Å Crystal system Triclinic Space group P-1 Unit cell dimensions a = 11.6700(9) Å α= 100.715(2)°. b = 15.0206(12) Å β= 93.849(2)°. c = 20.6163(16) Å γ = 96.086(2)°. Volume 3516.8(5) Å3 Z 2 Density (calculated) 1.449 Mg/m3 Absorption coefficient 2.874 mm-1 F(000) 1556 Crystal size 0.4 x 0.3 x 0.2 mm3 Theta range for data collection 1.39 to 25.00°. Index ranges -13

S26

Stable 11. Atomic coordinates (x 104) and equivalent isotropic displacement parameters (Å2x 103) {(C5Me4SiMe3)Lu}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3a). U(eq) is

defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________________________ x y z U(eq) ________________________________________________________________________________ Lu(1) 6947(1) 5711(1) 2493(1) 28(1) Lu(2) 7770(1) 3576(1) 2312(1) 27(1) Si(1) 5744(1) 8234(1) 2880(1) 54(1) Si(2) 7774(1) 1056(1) 1003(1) 48(1) O(1) 9012(4) 762(4) 6017(3) 196(2) N(1) 6299(2) 4288(2) 1969(1) 30(1) N(2) 4707(2) 3059(2) 1794(1) 34(1) N(3) 6182(2) 2695(2) 2508(1) 33(1) N(4) 7801(2) 2558(2) 3131(1) 32(1) N(5) 8368(2) 4928(1) 2880(1) 28(1) N(6) 8857(2) 6311(2) 2616(1) 33(1) N(7) 7078(2) 6555(2) 1602(1) 42(1) C(1) 5878(2) 7082(2) 3053(2) 37(1) C(2) 6597(2) 6839(2) 3569(1) 34(1) C(3) 6169(2) 5964(2) 3669(1) 33(1) C(4) 5156(2) 5656(2) 3219(2) 35(1) C(5) 4976(2) 6331(2) 2853(2) 38(1) C(6) 7598(3) 7437(2) 3999(2) 47(1) C(7) 6599(3) 5487(2) 4195(2) 42(1) C(8) 4374(3) 4785(2) 3207(2) 47(1) C(9) 3931(3) 6315(2) 2379(2) 50(1) C(10) 4639(3) 8726(2) 3417(2) 75(1) C(11) 7096(4) 9031(2) 3057(3) 98(2) C(12) 5234(5) 8218(3) 2002(2) 111(2) C(13) 8289(2) 2283(2) 1320(2) 36(1) C(14) 9347(2) 2614(2) 1727(2) 38(1) C(15) 9670(2) 3530(2) 1702(1) 37(1) C(16) 8820(2) 3799(2) 1278(1) 35(1) C(17) 7983(2) 3038(2) 1036(1) 34(1) C(18) 10083(3) 2037(2) 2068(2) 52(1) C(19) 10720(3) 4127(2) 2060(2) 51(1) C(20) 8866(3) 4716(2) 1075(2) 49(1) C(21) 6966(3) 3037(2) 555(2) 45(1) C(22) 8806(4) 564(3) 420(2) 80(1) C(23) 7708(4) 355(2) 1667(2) 78(1) C(24) 6308(4) 840(3) 548(3) 93(2) C(25) 5281(2) 3885(2) 1723(1) 30(1) C(26) 4519(2) 4351(2) 1299(1) 32(1) C(27) 5000(3) 5015(2) 980(2) 39(1) C(28) 4321(3) 5463(2) 614(2) 46(1) C(29) 3144(3) 5261(2) 551(2) 48(1) C(30) 2653(3) 4603(2) 850(2) 48(1) C(31) 3336(2) 4134(2) 1221(2) 39(1) C(32) 5118(2) 2562(2) 2205(1) 32(1) C(33) 4264(2) 1786(2) 2298(2) 34(1) C(34) 3346(3) 1958(2) 2659(2) 49(1) C(35) 2546(3) 1253(3) 2753(2) 59(1) C(36) 2653(3) 377(2) 2472(2) 65(1) C(37) 3538(3) 195(2) 2100(3) 82(2)

S27

C(38) 4358(3) 905(2) 2017(2) 67(1) C(39) 6562(2) 2151(2) 2983(2) 34(1) C(40) 5949(2) 2195(2) 3602(2) 35(1) C(41) 5590(3) 1410(2) 3827(2) 60(1) C(42) 5077(4) 1465(3) 4426(2) 79(1) C(43) 4906(3) 2288(3) 4785(2) 69(1) C(44) 5241(3) 3061(3) 4557(2) 54(1) C(45) 5765(3) 3019(2) 3967(2) 43(1) C(46) 8437(2) 2250(2) 3545(2) 37(1) C(47) 9654(2) 2605(2) 3745(2) 39(1) C(48) 10349(3) 2069(2) 4051(2) 52(1) C(49) 11498(3) 2379(3) 4227(2) 60(1) C(50) 11969(3) 3190(3) 4095(2) 59(1) C(51) 11295(3) 3737(2) 3803(2) 51(1) C(52) 10132(3) 3432(2) 3632(2) 42(1) C(53) 9092(2) 5694(2) 2983(1) 33(1) C(54) 10075(2) 5875(2) 3522(2) 35(1) C(55) 9861(3) 5762(2) 4156(2) 41(1) C(56) 10742(3) 5947(2) 4666(2) 52(1) C(57) 11848(3) 6231(3) 4542(2) 60(1) C(58) 12079(3) 6334(3) 3916(2) 60(1) C(59) 11208(3) 6166(2) 3409(2) 43(1) C(60) 9434(3) 7248(2) 2732(2) 38(1) C(61) 10101(2) 7481(2) 2166(2) 38(1) C(62) 10780(3) 6905(2) 1830(2) 47(1) C(63) 11440(3) 7163(3) 1344(2) 61(1) C(64) 11403(3) 8014(3) 1189(2) 63(1) C(65) 10703(3) 8591(2) 1513(2) 64(1) C(66) 10062(3) 8327(2) 1998(2) 51(1) C(67) 7288(3) 6878(2) 1157(2) 41(1) C(68) 7530(3) 7276(2) 595(2) 45(1) C(69) 8599(3) 7250(2) 367(2) 60(1) C(70) 8836(4) 7597(3) -194(2) 71(1) C(71) 8014(4) 7981(3) -509(2) 80(2) C(72) 6931(4) 8020(3) -269(2) 80(2) C(73) 6672(3) 7658(2) 282(2) 58(1) C(74) 8896(6) 1337(5) 5524(3) 163(3) C(75) 8476(6) 806(4) 4891(3) 137(2) C(76) 7815(7) 130(5) 5066(4) 174(3) C(77) 7937(6) 119(5) 5710(3) 154(3) H(6A) 7311 7792 4376 70 H(6B) 7980 7837 3746 70 H(6C) 8136 7059 4145 70 H(7A) 7053 5923 4542 62 H(7B) 7068 5034 4007 62 H(7C) 5953 5198 4374 62 H(8A) 4042 4815 3623 70 H(8B) 4814 4276 3134 70 H(8C) 3767 4708 2855 70 H(9A) 3444 5748 2339 75 H(9B) 4175 6377 1952 75 H(9C) 3507 6812 2543 75 H(10A) 3950 8299 3357 112 H(10B) 4459 9285 3296 112 H(10C) 4944 8844 3873 112 H(11A) 7389 9079 3510 148

S28

H(11B) 6942 9621 2983 148 H(11C) 7659 8807 2769 148 H(12A) 5654 7820 1713 166 H(12B) 5361 8824 1913 166 H(12C) 4423 8001 1927 166 H(18A) 10694 2425 2353 78 H(18B) 10411 1619 1741 78 H(18C) 9613 1700 2326 78 H(19A) 10600 4307 2519 76 H(19B) 10853 4661 1868 76 H(19C) 11381 3797 2020 76 H(20A) 9226 5182 1436 74 H(20B) 8095 4839 963 74 H(20C) 9307 4711 698 74 H(21A) 6729 3637 613 68 H(21B) 6339 2611 632 68 H(21C) 7175 2861 111 68 H(22A) 8784 843 37 121 H(22B) 8588 -83 285 121 H(22C) 9575 677 638 121 H(23A) 8396 519 1966 117 H(23B) 7649 -281 1468 117 H(23C) 7044 467 1907 117 H(24A) 5768 1125 825 139 H(24B) 6072 195 432 139 H(24C) 6329 1089 152 139 H(27) 5799 5160 1014 47 H(28) 4663 5909 407 55 H(29) 2685 5572 307 57 H(30) 1853 4462 807 58 H(31) 2989 3675 1416 47 H(34) 3256 2557 2845 59 H(35) 1935 1380 3009 70 H(36) 2118 -96 2536 79 H(37) 3602 -402 1899 98 H(38) 4975 773 1766 81 H(39) 6530(20) 1513(19) 2757(14) 41 H(41) 5690 843 3581 71 H(42) 4850 935 4580 95 H(43) 4565 2323 5183 82 H(44) 5117 3624 4799 65 H(45) 5992 3554 3820 51 H(46) 8111 1774 3730 45 H(48) 10036 1510 4133 62 H(49) 11960 2032 4439 72 H(50) 12755 3377 4202 71 H(51) 11616 4296 3724 61 H(52) 9667 3793 3436 51 H(55) 9115 5558 4241 49 H(56) 10582 5879 5091 63 H(57) 12440 6354 4883 72 H(58) 12832 6518 3833 72 H(59) 11375 6246 2988 52 H(60A) 9964 7349 3128 46 H(60B) 8855 7664 2814 46 H(62) 10803 6327 1927 57

S29

H(63) 11906 6762 1124 73 H(64) 11849 8195 868 75 H(65) 10659 9162 1406 77 H(66) 9594 8727 2217 61 H(69) 9169 7000 587 71 H(70) 9559 7566 -356 86 H(71) 8175 8217 -883 96 H(72) 6374 8293 -480 96 H(73) 5943 7670 437 69 H(74A) 8368 1778 5663 195 H(74B) 9643 1671 5494 195 H(75A) 8030 1147 4632 164 H(75B) 9101 584 4644 164 H(76A) 7011 181 4940 209 H(76B) 7998 -446 4821 209 H(77A) 8017 -495 5776 185 H(77B) 7262 316 5919 185 ________________________________________________________________________________

S30

STable 12. Anisotropic displacement parameters (Å2x 103) for {(C5Me4SiMe3)Lu}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3a). The

anisotropic displacement factor exponent takes the form: -2π2[ h2 a*2U11 + ... + 2 h k a* b* U12 ] ______________________________________________________________________________ U11 U22 U33 U23 U13 U12 ______________________________________________________________________________ Lu(1) 28(1) 28(1) 31(1) 6(1) 7(1) 5(1) Lu(2) 26(1) 28(1) 29(1) 8(1) 8(1) 6(1) Si(1) 73(1) 39(1) 63(1) 21(1) 33(1) 24(1) Si(2) 59(1) 34(1) 54(1) 6(1) 23(1) 7(1) N(1) 28(1) 33(1) 31(1) 9(1) 4(1) 4(1) N(2) 30(1) 35(1) 36(1) 8(1) 1(1) 6(1) N(3) 29(1) 35(1) 37(1) 13(1) 4(1) 4(1) N(4) 29(1) 33(1) 36(1) 9(1) 8(1) 5(1) N(5) 25(1) 25(1) 32(1) 6(1) 1(1) 1(1) N(6) 31(1) 33(1) 35(1) 10(1) 1(1) -2(1) N(7) 40(1) 41(1) 49(2) 15(1) 6(1) 5(1) C(1) 40(2) 32(1) 43(2) 7(1) 18(1) 13(1) C(2) 41(2) 29(1) 34(2) 4(1) 16(1) 9(1) C(3) 40(2) 32(1) 30(1) 5(1) 13(1) 9(1) C(4) 30(1) 36(1) 39(2) 2(1) 16(1) 8(1) C(5) 37(1) 39(2) 40(2) 4(1) 14(1) 17(1) C(6) 55(2) 40(2) 40(2) -3(2) 12(2) -1(2) C(7) 49(2) 42(2) 37(2) 11(1) 12(1) 7(1) C(8) 43(2) 44(2) 53(2) 7(2) 12(2) 0(1) C(9) 47(2) 57(2) 48(2) 7(2) 5(2) 21(2) C(10) 94(3) 49(2) 95(3) 22(2) 49(2) 34(2) C(11) 92(3) 55(2) 173(4) 61(2) 56(3) 19(2) C(12) 188(4) 96(2) 78(3) 43(2) 40(3) 88(3) C(13) 41(2) 35(1) 36(2) 8(1) 14(1) 10(1) C(14) 40(2) 44(2) 36(2) 7(1) 18(1) 19(1) C(15) 37(2) 44(2) 33(2) 5(1) 18(1) 9(1) C(16) 39(2) 36(1) 34(2) 9(1) 13(1) 13(1) C(17) 42(2) 36(1) 27(1) 8(1) 16(1) 10(1) C(18) 54(2) 58(2) 51(2) 13(2) 12(2) 30(2) C(19) 34(2) 69(2) 51(2) 13(2) 15(2) 6(2) C(20) 61(2) 45(2) 45(2) 17(2) 16(2) 0(2) C(21) 59(2) 43(2) 33(2) 3(1) 4(2) 12(2) C(22) 109(3) 43(2) 86(3) -8(2) 54(2) 2(2) C(23) 107(3) 45(2) 92(3) 26(2) 51(2) 11(2) C(24) 83(3) 57(2) 126(4) 5(3) -10(3) -14(2) C(25) 32(1) 31(1) 27(1) 4(1) 9(1) 8(1) C(26) 34(1) 34(1) 26(1) 2(1) 2(1) 7(1) C(27) 43(2) 40(2) 35(2) 9(1) 2(1) 7(1) C(28) 61(2) 44(2) 37(2) 15(1) 6(2) 11(2) C(29) 61(2) 50(2) 37(2) 12(1) -3(2) 26(2) C(30) 38(2) 62(2) 45(2) 4(2) -1(2) 19(2) C(31) 36(2) 44(2) 39(2) 10(1) 9(1) 9(1) C(32) 32(1) 27(1) 36(2) 5(1) 8(1) 3(1) C(33) 27(1) 34(1) 43(2) 12(1) -1(1) 1(1) C(34) 42(2) 43(2) 59(2) 2(2) 14(2) -2(2) C(35) 38(2) 73(2) 66(2) 21(2) 12(2) -6(2) C(36) 46(2) 52(2) 101(3) 34(2) -2(2) -13(2) C(37) 56(2) 34(2) 152(4) 10(2) 15(3) -2(2) C(38) 39(2) 47(2) 111(3) -2(2) 25(2) 3(2)

S31

C(39) 35(1) 29(1) 41(2) 12(1) 1(1) 5(1) C(40) 29(1) 38(1) 40(2) 15(1) 5(1) 6(1) C(41) 72(2) 48(2) 68(2) 27(2) 29(2) 7(2) C(42) 84(3) 86(2) 85(2) 52(2) 42(2) 9(2) C(43) 50(2) 114(3) 54(2) 34(2) 29(2) 19(2) C(44) 43(2) 73(2) 46(2) 3(2) 10(2) 14(2) C(45) 38(2) 45(2) 48(2) 13(2) 9(2) 5(1) C(46) 38(2) 41(2) 39(2) 19(1) 12(1) 12(1) C(47) 37(2) 50(2) 33(2) 9(1) 4(1) 13(1) C(48) 51(2) 66(2) 44(2) 19(2) 1(2) 17(2) C(49) 47(2) 81(2) 55(2) 14(2) -7(2) 26(2) C(50) 35(2) 82(2) 52(2) -11(2) -6(2) 14(2) C(51) 39(2) 62(2) 48(2) 6(2) 4(2) 2(2) C(52) 34(2) 52(2) 41(2) 7(2) 0(1) 11(1) C(53) 29(1) 37(2) 32(2) 2(1) 8(1) 5(1) C(54) 31(1) 33(1) 39(2) 2(1) 3(1) 2(1) C(55) 38(2) 48(2) 36(2) 4(1) 4(1) 3(1) C(56) 57(2) 62(2) 36(2) 6(2) -3(2) 7(2) C(57) 49(2) 70(2) 54(2) 8(2) -12(2) -3(2) C(58) 32(2) 75(2) 65(2) 9(2) -3(2) -11(2) C(59) 37(2) 51(2) 43(2) 13(2) 3(1) 1(1) C(60) 38(2) 35(2) 42(2) 8(1) 10(1) 3(1) C(61) 33(2) 37(2) 43(2) 12(1) 3(1) -4(1) C(62) 47(2) 45(2) 53(2) 16(2) 9(2) 4(2) C(63) 52(2) 74(2) 60(2) 13(2) 19(2) 11(2) C(64) 58(2) 67(2) 67(2) 26(2) 22(2) -10(2) C(65) 81(3) 40(2) 73(2) 20(2) 11(2) -11(2) C(66) 59(2) 35(2) 59(2) 8(2) 13(2) 2(2) C(67) 42(2) 40(2) 41(2) 9(1) 4(2) 4(1) C(68) 55(2) 40(2) 40(2) 11(1) 4(2) -4(2) C(69) 62(2) 62(2) 50(2) 14(2) 5(2) -18(2) C(70) 76(3) 71(2) 59(2) 7(2) 22(2) -25(2) C(71) 117(3) 67(2) 50(2) 18(2) 11(2) -30(2) C(72) 131(4) 54(2) 52(2) 23(2) -14(2) -7(2) C(73) 71(2) 53(2) 52(2) 19(2) 8(2) 3(2) ________________________________________________________________________________

S32

Stable 13. Bond lengths [Å] and angles [°] for {(C5Me4SiMe3)Lu}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3a). Lu(1)-N(1) 2.236(2) Lu(1)-N(6) 2.294(2) Lu(1)-N(5) 2.314(2) Lu(1)-N(7) 2.422(3) Lu(1)-C(2) 2.614(3) Lu(1)-C(3) 2.621(3) Lu(1)-C(53) 2.640(3) Lu(1)-C(1) 2.643(3) Lu(1)-C(4) 2.654(3) Lu(1)-C(5) 2.671(3) Lu(1)-Lu(2) 3.4063(3) Lu(2)-N(5) 2.165(2) Lu(2)-N(1) 2.258(2) Lu(2)-N(3) 2.265(2) Lu(2)-N(4) 2.480(2) Lu(2)-C(16) 2.586(3) Lu(2)-C(15) 2.623(3) Lu(2)-C(17) 2.642(3) Lu(2)-C(14) 2.673(3) Lu(2)-C(13) 2.695(3) Si(1)-C(11) 1.848(4) Si(1)-C(1) 1.851(3) Si(1)-C(12) 1.862(5) Si(1)-C(10) 1.877(4) Si(2)-C(13) 1.857(3) Si(2)-C(24) 1.861(4) Si(2)-C(22) 1.870(4) Si(2)-C(23) 1.877(4) O(1)-C(74) 1.459(9) O(1)-C(77) 1.521(8) N(1)-C(25) 1.299(3) N(2)-C(32) 1.326(4) N(2)-C(25) 1.385(4) N(3)-C(32) 1.330(3) N(3)-C(39) 1.462(4) N(4)-C(46) 1.276(4) N(4)-C(39) 1.497(3) N(5)-C(53) 1.328(3) N(6)-C(53) 1.338(4) N(6)-C(60) 1.464(4) N(7)-C(67) 1.143(4) C(1)-C(2) 1.436(4) C(1)-C(5) 1.439(4) C(2)-C(3) 1.411(4) C(2)-C(6) 1.516(4) C(3)-C(4) 1.431(4) C(3)-C(7) 1.495(4) C(4)-C(5) 1.397(4) C(4)-C(8) 1.510(4) C(5)-C(9) 1.506(4) C(13)-C(14) 1.433(4) C(13)-C(17) 1.435(4)

C(14)-C(15) 1.399(4) C(14)-C(18) 1.513(5) C(15)-C(16) 1.417(4) C(15)-C(19) 1.501(4) C(16)-C(17) 1.412(4) C(16)-C(20) 1.510(4) C(17)-C(21) 1.494(4) C(25)-C(26) 1.515(4) C(26)-C(31) 1.376(4) C(26)-C(27) 1.386(4) C(27)-C(28) 1.366(4) C(28)-C(29) 1.367(5) C(29)-C(30) 1.354(5) C(30)-C(31) 1.399(5) C(32)-C(33) 1.499(4) C(33)-C(38) 1.362(4) C(33)-C(34) 1.366(4) C(34)-C(35) 1.386(5) C(35)-C(36) 1.358(5) C(36)-C(37) 1.347(6) C(37)-C(38) 1.399(5) C(39)-C(40) 1.499(4) C(40)-C(45) 1.371(4) C(40)-C(41) 1.380(5) C(41)-C(42) 1.401(6) C(42)-C(43) 1.359(6) C(43)-C(44) 1.361(6) C(44)-C(45) 1.392(5) C(46)-C(47) 1.466(4) C(47)-C(52) 1.374(5) C(47)-C(48) 1.400(5) C(48)-C(49) 1.373(5) C(49)-C(50) 1.364(6) C(50)-C(51) 1.382(5) C(51)-C(52) 1.387(4) C(53)-C(54) 1.510(4) C(54)-C(55) 1.384(4) C(54)-C(59) 1.395(4) C(55)-C(56) 1.388(4) C(56)-C(57) 1.372(5) C(57)-C(58) 1.367(6) C(58)-C(59) 1.377(5) C(60)-C(61) 1.516(4) C(61)-C(62) 1.362(4) C(61)-C(66) 1.383(5) C(62)-C(63) 1.389(5) C(63)-C(64) 1.378(6) C(64)-C(65) 1.369(5) C(65)-C(66) 1.378(5) C(67)-C(68) 1.429(5) C(68)-C(69) 1.365(5) C(68)-C(73) 1.386(5)

S33

C(69)-C(70) 1.387(6) C(70)-C(71) 1.360(6) C(71)-C(72) 1.391(7) C(72)-C(73) 1.383(6) C(74)-C(75) 1.423(9) C(75)-C(76) 1.327(10) C(76)-C(77) 1.330(10) N(1)-Lu(1)-N(6) 123.79(8) N(1)-Lu(1)-N(5) 79.75(8) N(6)-Lu(1)-N(5) 59.02(8) N(1)-Lu(1)-N(7) 103.47(8) N(6)-Lu(1)-N(7) 77.25(8) N(5)-Lu(1)-N(7) 126.08(8) N(1)-Lu(1)-C(2) 138.31(9) N(6)-Lu(1)-C(2) 89.61(8) N(5)-Lu(1)-C(2) 101.81(8) N(7)-Lu(1)-C(2) 108.23(9) N(1)-Lu(1)-C(3) 108.17(8) N(6)-Lu(1)-C(3) 107.84(8) N(5)-Lu(1)-C(3) 89.49(9) N(7)-Lu(1)-C(3) 136.05(9) C(2)-Lu(1)-C(3) 31.27(9) N(1)-Lu(1)-C(53) 107.10(8) N(6)-Lu(1)-C(53) 30.47(9) N(5)-Lu(1)-C(53) 30.19(8) N(7)-Lu(1)-C(53) 106.22(9) C(2)-Lu(1)-C(53) 89.40(9) C(3)-Lu(1)-C(53) 92.85(9) N(1)-Lu(1)-C(1) 132.42(8) N(6)-Lu(1)-C(1) 103.75(8) N(5)-Lu(1)-C(1) 133.39(8) N(7)-Lu(1)-C(1) 83.72(9) C(2)-Lu(1)-C(1) 31.69(9) C(3)-Lu(1)-C(1) 52.40(9) C(53)-Lu(1)-C(1) 115.91(8) N(1)-Lu(1)-C(4) 88.46(8) N(6)-Lu(1)-C(4) 138.66(8) N(5)-Lu(1)-C(4) 110.33(9) N(7)-Lu(1)-C(4) 123.48(9) C(2)-Lu(1)-C(4) 51.46(8) C(3)-Lu(1)-C(4) 31.47(8) C(53)-Lu(1)-C(4) 122.74(9) C(1)-Lu(1)-C(4) 51.76(9) N(1)-Lu(1)-C(5) 101.09(8) N(6)-Lu(1)-C(5) 135.12(8) N(5)-Lu(1)-C(5) 139.54(9) N(7)-Lu(1)-C(5) 93.44(9) C(2)-Lu(1)-C(5) 51.34(9) C(3)-Lu(1)-C(5) 51.38(9) C(53)-Lu(1)-C(5) 140.30(9) C(1)-Lu(1)-C(5) 31.41(8) C(4)-Lu(1)-C(5) 30.41(10) N(1)-Lu(1)-Lu(2) 40.96(6) N(6)-Lu(1)-Lu(2) 89.45(6) N(5)-Lu(1)-Lu(2) 38.89(5)

N(7)-Lu(1)-Lu(2) 120.57(6) C(2)-Lu(1)-Lu(2) 129.61(7) C(3)-Lu(1)-Lu(2) 103.29(6) C(53)-Lu(1)-Lu(2) 66.68(6) C(1)-Lu(1)-Lu(2) 154.76(7) C(4)-Lu(1)-Lu(2) 104.51(6) C(5)-Lu(1)-Lu(2) 130.83(6) N(5)-Lu(2)-N(1) 82.51(8) N(5)-Lu(2)-N(3) 124.07(8) N(1)-Lu(2)-N(3) 76.95(8) N(5)-Lu(2)-N(4) 104.93(8) N(1)-Lu(2)-N(4) 128.88(8) N(3)-Lu(2)-N(4) 56.73(8) N(5)-Lu(2)-C(16) 95.29(9) N(1)-Lu(2)-C(16) 90.32(9) N(3)-Lu(2)-C(16) 135.62(8) N(4)-Lu(2)-C(16) 137.30(8) N(5)-Lu(2)-C(15) 91.68(8) N(1)-Lu(2)-C(15) 121.00(9) N(3)-Lu(2)-C(15) 143.11(8) N(4)-Lu(2)-C(15) 109.43(9) C(16)-Lu(2)-C(15) 31.57(9) N(5)-Lu(2)-C(17) 124.86(9) N(1)-Lu(2)-C(17) 84.95(9) N(3)-Lu(2)-C(17) 104.52(8) N(4)-Lu(2)-C(17) 124.09(8) C(16)-Lu(2)-C(17) 31.32(8) C(15)-Lu(2)-C(17) 51.63(9) N(5)-Lu(2)-C(14) 117.50(8) N(1)-Lu(2)-C(14) 135.73(9) N(3)-Lu(2)-C(14) 113.37(9) N(4)-Lu(2)-C(14) 86.13(9) C(16)-Lu(2)-C(14) 51.20(9) C(15)-Lu(2)-C(14) 30.61(9) C(17)-Lu(2)-C(14) 50.91(9) N(5)-Lu(2)-C(13) 143.01(9) N(1)-Lu(2)-C(13) 110.61(8) N(3)-Lu(2)-C(13) 92.88(8) N(4)-Lu(2)-C(13) 93.40(8) C(16)-Lu(2)-C(13) 51.91(9) C(15)-Lu(2)-C(13) 51.61(9) C(17)-Lu(2)-C(13) 31.18(9) C(14)-Lu(2)-C(13) 30.95(8) N(5)-Lu(2)-Lu(1) 42.15(6) N(1)-Lu(2)-Lu(1) 40.47(5) N(3)-Lu(2)-Lu(1) 104.20(6) N(4)-Lu(2)-Lu(1) 128.58(5) C(16)-Lu(2)-Lu(1) 91.31(6) C(15)-Lu(2)-Lu(1) 109.37(7) C(17)-Lu(2)-Lu(1) 106.30(6) C(14)-Lu(2)-Lu(1) 139.55(7) C(13)-Lu(2)-Lu(1) 137.48(7) C(11)-Si(1)-C(1) 114.67(17) C(11)-Si(1)-C(12) 105.8(2) C(1)-Si(1)-C(12) 113.10(17) C(11)-Si(1)-C(10) 108.30(19)

S34

C(1)-Si(1)-C(10) 106.84(16) C(12)-Si(1)-C(10) 107.9(2) C(13)-Si(2)-C(24) 114.08(17) C(13)-Si(2)-C(22) 108.72(15) C(24)-Si(2)-C(22) 107.5(2) C(13)-Si(2)-C(23) 113.79(16) C(24)-Si(2)-C(23) 105.8(2) C(22)-Si(2)-C(23) 106.45(19) C(74)-O(1)-C(77) 92.4(5) C(25)-N(1)-Lu(1) 133.12(19) C(25)-N(1)-Lu(2) 125.05(19) Lu(1)-N(1)-Lu(2) 98.57(8) C(32)-N(2)-C(25) 122.6(2) C(32)-N(3)-C(39) 122.9(2) C(32)-N(3)-Lu(2) 129.5(2) C(39)-N(3)-Lu(2) 106.97(16) C(46)-N(4)-C(39) 118.3(2) C(46)-N(4)-Lu(2) 145.23(19) C(39)-N(4)-Lu(2) 96.24(16) C(53)-N(5)-Lu(2) 150.4(2) C(53)-N(5)-Lu(1) 88.59(17) Lu(2)-N(5)-Lu(1) 98.96(8) C(53)-N(6)-C(60) 124.5(2) C(53)-N(6)-Lu(1) 89.21(16) C(60)-N(6)-Lu(1) 132.74(18) C(67)-N(7)-Lu(1) 169.0(3) C(2)-C(1)-C(5) 105.6(3) C(2)-C(1)-Si(1) 128.1(2) C(5)-C(1)-Si(1) 122.7(2) C(2)-C(1)-Lu(1) 73.04(15) C(5)-C(1)-Lu(1) 75.39(16) Si(1)-C(1)-Lu(1) 133.38(15) C(3)-C(2)-C(1) 109.5(2) C(3)-C(2)-C(6) 123.3(3) C(1)-C(2)-C(6) 127.0(3) C(3)-C(2)-Lu(1) 74.64(16) C(1)-C(2)-Lu(1) 75.27(16) C(6)-C(2)-Lu(1) 121.0(2) C(2)-C(3)-C(4) 107.2(3) C(2)-C(3)-C(7) 126.9(2) C(4)-C(3)-C(7) 125.6(3) C(2)-C(3)-Lu(1) 74.09(17) C(4)-C(3)-Lu(1) 75.53(17) C(7)-C(3)-Lu(1) 121.39(19) C(5)-C(4)-C(3) 108.5(2) C(5)-C(4)-C(8) 127.1(3) C(3)-C(4)-C(8) 124.2(3) C(5)-C(4)-Lu(1) 75.49(17) C(3)-C(4)-Lu(1) 73.00(16) C(8)-C(4)-Lu(1) 122.16(19) C(4)-C(5)-C(1) 109.2(3) C(4)-C(5)-C(9) 125.0(3) C(1)-C(5)-C(9) 125.4(3) C(4)-C(5)-Lu(1) 74.09(16) C(1)-C(5)-Lu(1) 73.21(16) C(9)-C(5)-Lu(1) 124.1(2)

C(14)-C(13)-C(17) 105.6(2) C(14)-C(13)-Si(2) 124.2(2) C(17)-C(13)-Si(2) 126.7(2) C(14)-C(13)-Lu(2) 73.67(16) C(17)-C(13)-Lu(2) 72.37(15) Si(2)-C(13)-Lu(2) 135.19(15) C(15)-C(14)-C(13) 109.8(3) C(15)-C(14)-C(18) 124.5(3) C(13)-C(14)-C(18) 125.3(3) C(15)-C(14)-Lu(2) 72.70(17) C(13)-C(14)-Lu(2) 75.37(16) C(18)-C(14)-Lu(2) 124.0(2) C(14)-C(15)-C(16) 107.7(2) C(14)-C(15)-C(19) 126.5(3) C(16)-C(15)-C(19) 125.8(3) C(14)-C(15)-Lu(2) 76.68(17) C(16)-C(15)-Lu(2) 72.80(17) C(19)-C(15)-Lu(2) 116.20(19) C(17)-C(16)-C(15) 108.3(3) C(17)-C(16)-C(20) 126.1(3) C(15)-C(16)-C(20) 125.5(3) C(17)-C(16)-Lu(2) 76.52(17) C(15)-C(16)-Lu(2) 75.63(17) C(20)-C(16)-Lu(2) 118.3(2) C(16)-C(17)-C(13) 108.7(2) C(16)-C(17)-C(21) 124.6(3) C(13)-C(17)-C(21) 126.7(3) C(16)-C(17)-Lu(2) 72.16(16) C(13)-C(17)-Lu(2) 76.45(16) C(21)-C(17)-Lu(2) 118.29(19) N(1)-C(25)-N(2) 130.1(3) N(1)-C(25)-C(26) 119.7(2) N(2)-C(25)-C(26) 110.1(2) C(31)-C(26)-C(27) 118.0(3) C(31)-C(26)-C(25) 121.5(3) C(27)-C(26)-C(25) 120.6(2) C(28)-C(27)-C(26) 121.2(3) C(27)-C(28)-C(29) 120.6(3) C(30)-C(29)-C(28) 119.3(3) C(29)-C(30)-C(31) 120.8(3) C(26)-C(31)-C(30) 120.0(3) N(2)-C(32)-N(3) 125.7(3) N(2)-C(32)-C(33) 113.5(2) N(3)-C(32)-C(33) 120.8(3) C(38)-C(33)-C(34) 118.2(3) C(38)-C(33)-C(32) 121.8(3) C(34)-C(33)-C(32) 119.9(3) C(33)-C(34)-C(35) 121.0(3) C(36)-C(35)-C(34) 120.1(3) C(37)-C(36)-C(35) 119.8(3) C(36)-C(37)-C(38) 120.1(3) C(33)-C(38)-C(37) 120.7(4) N(3)-C(39)-N(4) 99.7(2) N(3)-C(39)-C(40) 117.2(2) N(4)-C(39)-C(40) 111.6(2) C(45)-C(40)-C(41) 118.6(3)

S35

C(45)-C(40)-C(39) 120.5(3) C(41)-C(40)-C(39) 120.9(3) C(40)-C(41)-C(42) 120.2(3) C(43)-C(42)-C(41) 120.5(4) C(42)-C(43)-C(44) 119.3(4) C(43)-C(44)-C(45) 120.9(3) C(40)-C(45)-C(44) 120.4(3) N(4)-C(46)-C(47) 123.6(3) C(52)-C(47)-C(48) 119.4(3) C(52)-C(47)-C(46) 122.2(3) C(48)-C(47)-C(46) 118.4(3) C(49)-C(48)-C(47) 119.3(3) C(50)-C(49)-C(48) 120.7(4) C(49)-C(50)-C(51) 121.0(3) C(50)-C(51)-C(52) 118.5(3) C(47)-C(52)-C(51) 121.1(3) N(5)-C(53)-N(6) 116.7(2) N(5)-C(53)-C(54) 120.7(3) N(6)-C(53)-C(54) 122.4(2) N(5)-C(53)-Lu(1) 61.22(14) N(6)-C(53)-Lu(1) 60.33(14) C(54)-C(53)-Lu(1) 154.9(2) C(55)-C(54)-C(59) 118.0(3) C(55)-C(54)-C(53) 119.7(3) C(59)-C(54)-C(53) 122.3(3) C(54)-C(55)-C(56) 120.9(3) C(57)-C(56)-C(55) 119.9(3)

C(58)-C(57)-C(56) 119.9(3) C(57)-C(58)-C(59) 120.6(3) C(58)-C(59)-C(54) 120.6(3) N(6)-C(60)-C(61) 114.6(2) C(62)-C(61)-C(66) 117.9(3) C(62)-C(61)-C(60) 122.9(3) C(66)-C(61)-C(60) 119.2(3) C(61)-C(62)-C(63) 121.4(3) C(64)-C(63)-C(62) 119.9(4) C(65)-C(64)-C(63) 119.3(4) C(64)-C(65)-C(66) 120.1(4) C(65)-C(66)-C(61) 121.5(3) N(7)-C(67)-C(68) 179.0(3) C(69)-C(68)-C(73) 121.1(3) C(69)-C(68)-C(67) 119.0(3) C(73)-C(68)-C(67) 119.8(3) C(68)-C(69)-C(70) 120.0(4) C(71)-C(70)-C(69) 120.1(4) C(70)-C(71)-C(72) 119.8(4) C(73)-C(72)-C(71) 120.7(4) C(72)-C(73)-C(68) 118.2(4) C(75)-C(74)-O(1) 111.1(6) C(76)-C(75)-C(74) 100.8(6) C(77)-C(76)-C(75) 113.9(7) C(76)-C(77)-O(1) 108.3(6) Symmetry transformations used to generate equivalent atoms:

S36

Stable 14. Crystal data and structure refinement for {(C5Me4SiMe3)Y}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3b). _________________________________________________________________________________ Identification code 310cui3t Empirical formula C77 H89 N7 O Si2 Y2 Formula weight 1362.55 Temperature 193(1) K Wavelength 0.71073 Å Crystal system Triclinic Space group P-1 Unit cell dimensions a = 11.7390(10) Å α= 100.580(2)°. b = 15.1009(13) Å β= 94.464(2)°. c = 20.5944(18) Å γ = 96.123(2)°. Volume 3550.5(5) Å3 Z 2 Density (calculated) 1.275 Mg/m3 Absorption coefficient 1.709 mm-1 F(000) 1428 Crystal size 0.6 x 0.5 x 0.4 mm3 Theta range for data collection 1.38 to 26.04°. Index ranges -14

S37

Stable 15. Atomic coordinates (x 104) and equivalent isotropic displacement parameters (Å2x 103) {(C5Me4SiMe3)Y}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3b). U(eq) is

defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________________________ x y z U(eq) _________________________________________________________________________________ Y(1) 1935(1) 10719(1) 2478(1) 35(1) Y(2) 2804(1) 8559(1) 2318(1) 33(1) Si(1) 725(1) 13228(1) 2879(1) 65(1) Si(2) 2810(1) 6053(1) 1002(1) 60(1) O(1) 3458(6) 5796(5) 4864(3) 194(2) N(1) 1298(3) 9260(2) 1964(2) 35(1) N(2) -291(3) 8045(2) 1803(2) 40(1) N(3) 1172(3) 7675(2) 2519(2) 38(1) N(4) 2790(3) 7528(2) 3150(2) 38(1) N(5) 3392(3) 9941(2) 2878(2) 35(1) N(6) 3879(3) 11322(2) 2605(2) 40(1) N(7) 2075(3) 11588(3) 1565(2) 52(1) C(1) 853(4) 12080(3) 3060(2) 45(1) C(2) -49(4) 11337(3) 2863(2) 44(1) C(3) 145(4) 10664(3) 3229(2) 42(1) C(4) 1157(4) 10979(3) 3674(2) 39(1) C(5) 1579(4) 11849(3) 3575(2) 41(1) C(6) -1103(4) 11317(4) 2385(2) 62(1) C(7) -631(4) 9796(3) 3216(2) 55(1) C(8) 1613(4) 10498(3) 4199(2) 49(1) C(9) 2579(4) 12442(3) 3998(2) 53(1) C(10) 194(7) 13192(5) 1990(3) 125(3) C(11) 2077(6) 14010(4) 3042(4) 115(3) C(12) -342(5) 13730(4) 3413(3) 95(2) C(13) 3345(4) 7276(3) 1304(2) 45(1) C(14) 4391(4) 7604(3) 1716(2) 47(1) C(15) 4707(4) 8517(3) 1689(2) 45(1) C(16) 3858(4) 8780(3) 1263(2) 43(1) C(17) 3025(4) 8025(3) 1025(2) 43(1) C(18) 5137(4) 7041(4) 2065(2) 65(2) C(19) 5754(4) 9119(4) 2055(3) 65(2) C(20) 3891(4) 9699(3) 1072(2) 59(1) C(21) 1994(4) 8025(3) 540(2) 56(1) C(22) 1366(5) 5846(4) 532(4) 114(2) C(23) 3818(5) 5545(4) 427(3) 95(2) C(24) 2745(6) 5376(4) 1679(3) 100(2) C(25) 275(4) 8856(3) 1722(2) 37(1) C(26) -485(4) 9327(3) 1301(2) 39(1) C(27) -1(4) 9990(3) 985(2) 48(1) C(28) -680(5) 10443(3) 620(2) 58(1) C(29) -1854(5) 10238(4) 560(2) 60(1) C(30) -2347(4) 9577(4) 854(2) 55(1) C(31) -1669(4) 9119(3) 1219(2) 48(1) C(32) 122(3) 7543(3) 2212(2) 36(1) C(33) -731(3) 6777(3) 2300(2) 40(1) C(34) -1639(4) 6940(3) 2666(2) 56(1) C(35) -2426(4) 6229(4) 2750(3) 70(2) C(36) -2335(5) 5366(4) 2459(3) 77(2) C(37) -1469(5) 5190(4) 2081(4) 95(2)

S38

C(38) -657(4) 5902(4) 2006(3) 75(2) C(39) 1553(4) 7128(3) 2994(2) 40(1) C(40) 936(3) 7191(3) 3617(2) 40(1) C(41) 757(4) 8013(3) 3973(2) 52(1) C(42) 236(4) 8068(4) 4558(3) 64(2) C(43) -94(4) 7298(5) 4788(3) 79(2) C(44) 75(5) 6482(5) 4443(3) 93(2) C(45) 593(5) 6425(4) 3858(3) 70(2) C(46) 3422(4) 7216(3) 3561(2) 47(1) C(47) 4640(4) 7570(3) 3758(2) 46(1) C(48) 5347(4) 7035(4) 4045(2) 59(1) C(49) 6493(5) 7339(4) 4210(3) 71(2) C(50) 6947(4) 8165(5) 4089(2) 68(2) C(51) 6263(4) 8706(4) 3820(2) 59(1) C(52) 5100(4) 8404(3) 3651(2) 50(1) C(53) 4104(3) 10703(3) 2976(2) 37(1) C(54) 5084(3) 10888(3) 3522(2) 40(1) C(55) 4877(4) 10773(3) 4153(2) 49(1) C(56) 5762(5) 10944(4) 4662(2) 65(2) C(57) 6870(4) 11211(4) 4536(3) 68(2) C(58) 7105(4) 11313(4) 3916(3) 64(2) C(59) 6215(4) 11166(3) 3410(2) 52(1) C(60) 4459(4) 12246(3) 2726(2) 47(1) C(61) 5106(4) 12488(3) 2162(2) 45(1) C(62) 5772(4) 11908(3) 1817(2) 56(1) C(63) 6409(5) 12165(4) 1331(3) 73(2) C(64) 6361(5) 13006(4) 1179(3) 77(2) C(65) 5695(5) 13580(4) 1501(3) 71(2) C(66) 5079(4) 13321(3) 1993(2) 58(1) C(67) 2278(4) 11911(3) 1124(2) 50(1) C(68) 2511(4) 12316(3) 567(2) 53(1) C(69) 3572(5) 12288(4) 334(3) 72(2) C(70) 3788(6) 12645(5) -222(3) 89(2) C(71) 2958(7) 13026(5) -527(3) 94(2) C(72) 1879(7) 13055(4) -293(3) 90(2) C(73) 1648(5) 12684(4) 258(3) 70(2) C(74) 3997(9) 6325(7) 5506(5) 205(4) C(75) 2794(9) 5107(7) 5073(5) 210(4) C(76) 3013(9) 5122(7) 5701(5) 200(4) C(77) 3673(9) 5912(8) 5987(5) 212(4) H(6A) -1588 10753 2348 93 H(6B) -869 11374 1956 93 H(6C) -1521 11812 2547 93 H(7A) -1298 9762 2907 82 H(7B) -865 9786 3651 82 H(7C) -222 9286 3080 82 H(8A) 2031 10023 4000 74 H(8B) 982 10241 4403 74 H(8C) 2117 10923 4530 74 H(9A) 2300 12822 4363 79 H(9B) 2976 12814 3735 79 H(9C) 3097 12067 4165 79 H(10A) 527 12730 1708 187 H(10B) 414 13771 1876 187 H(10C) -630 13058 1932 187 H(11A) 2353 14100 3503 172

S39

H(11B) 1938 14583 2931 172 H(11C) 2642 13756 2776 172 H(12A) -1047 13325 3341 142 H(12B) -487 14301 3301 142 H(12C) -42 13825 3870 142 H(18A) 5742 7434 2351 97 H(18B) 5465 6628 1741 97 H(18C) 4676 6704 2324 97 H(19A) 5594 9363 2498 97 H(19B) 5947 9606 1827 97 H(19C) 6389 8769 2074 97 H(20A) 4391 9728 727 88 H(20B) 4175 10162 1452 88 H(20C) 3129 9791 915 88 H(21A) 1843 8638 544 84 H(21B) 1335 7685 664 84 H(21C) 2149 7752 102 84 H(22A) 842 6178 785 171 H(22B) 1094 5209 450 171 H(22C) 1413 6044 116 171 H(23A) 3757 5785 26 143 H(23B) 3624 4898 321 143 H(23C) 4592 5692 635 143 H(24A) 3463 5501 1955 150 H(24B) 2607 4740 1486 150 H(24C) 2133 5539 1942 150 H(27) 796 10129 1021 58 H(28) -345 10889 413 69 H(29) -2315 10551 318 72 H(30) -3143 9435 808 66 H(31) -2013 8663 1414 57 H(34) -1727 7532 2860 67 H(35) -3026 6347 3010 84 H(36) -2869 4894 2519 92 H(37) -1412 4598 1871 114 H(38) -54 5776 1751 90 H(41) 988 8541 3822 62 H(42) 111 8630 4793 77 H(43) -436 7337 5183 94 H(44) -157 5956 4597 111 H(45) 710 5860 3624 84 H(46) 3099 6742 3747 57 H(48) 5044 6475 4124 71 H(49) 6967 6986 4406 85 H(50) 7730 8356 4193 82 H(51) 6571 9270 3750 71 H(52) 4628 8767 3463 60 H(55) 4134 10578 4238 59 H(56) 5609 10880 5089 79 H(57) 7463 11321 4878 81 H(58) 7856 11481 3832 77 H(59) 6372 11254 2989 62 H(60A) 4997 12337 3121 57 H(60B) 3890 12662 2816 57 H(62) 5793 11331 1912 67 H(63) 6869 11769 1110 87

S40

H(64) 6789 13181 852 92 H(65) 5652 14148 1392 85 H(66) 4631 13725 2217 69 H(69) 4141 12031 549 86 H(70) 4502 12622 -387 107 H(71) 3111 13273 -897 113 H(72) 1316 13321 -505 107 H(73) 926 12685 416 84 H(74A) 4828 6380 5511 247 H(74B) 3765 6930 5574 247 H(75A) 1986 5167 4979 252 H(75B) 2938 4526 4824 252 H(76A) 3416 4612 5764 240 H(76B) 2299 5074 5906 240 H(77A) 3236 6293 6279 254 H(77B) 4343 5789 6247 254 H(39) 1560(30) 6480(30) 2755(17) 33(10) _____________________________________________________________________________________________

S41

STable 16. Anisotropic displacement parameters (Å2x 103) for {(C5Me4SiMe3)Y}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3b). The

anisotropic displacement factor exponent takes the form: -2π2[ h2 a*2U11 + ... + 2 h k a* b* U12 ] ______________________________________________________________________________ U11 U22 U33 U23 U13 U12 ______________________________________________________________________________ Y(1) 35(1) 35(1) 38(1) 7(1) 9(1) 7(1) Y(2) 32(1) 35(1) 35(1) 10(1) 8(1) 8(1) Si(1) 86(1) 49(1) 76(1) 26(1) 37(1) 29(1) Si(2) 76(1) 42(1) 66(1) 7(1) 31(1) 11(1) N(1) 34(2) 37(2) 36(2) 9(2) 7(2) 9(2) N(2) 37(2) 40(2) 41(2) 8(2) -2(2) 4(2) N(3) 34(2) 42(2) 40(2) 14(2) 2(2) 3(2) N(4) 32(2) 41(2) 42(2) 11(2) 7(2) 10(2) N(5) 31(2) 36(2) 39(2) 8(2) 3(2) 3(2) N(6) 36(2) 39(2) 46(2) 12(2) 3(2) -1(2) N(7) 53(3) 55(3) 54(3) 21(2) 6(2) 9(2) C(1) 55(3) 42(3) 43(3) 8(2) 15(2) 16(2) C(2) 45(3) 48(3) 43(3) 6(2) 12(2) 16(2) C(3) 39(3) 42(3) 47(3) 3(2) 17(2) 9(2) C(4) 42(3) 40(3) 36(2) 6(2) 13(2) 10(2) C(5) 46(3) 35(3) 42(3) 4(2) 15(2) 8(2) C(6) 58(3) 72(4) 59(3) 10(3) 8(3) 27(3) C(7) 48(3) 53(3) 62(3) 9(3) 16(2) 2(2) C(8) 58(3) 49(3) 43(3) 10(2) 11(2) 9(2) C(9) 64(3) 43(3) 47(3) 2(2) 12(2) -5(3) C(10) 203(8) 113(6) 90(5) 53(5) 40(5) 90(6) C(11) 118(6) 62(4) 188(8) 65(5) 57(5) 16(4) C(12) 125(5) 58(4) 122(5) 28(4) 66(4) 43(4) C(13) 51(3) 44(3) 43(3) 8(2) 19(2) 17(2) C(14) 47(3) 58(3) 42(3) 10(2) 18(2) 26(3) C(15) 39(3) 56(3) 42(3) 9(2) 15(2) 8(2) C(16) 49(3) 46(3) 36(2) 7(2) 15(2) 5(2) C(17) 56(3) 45(3) 32(2) 6(2) 12(2) 16(2) C(18) 69(4) 75(4) 61(3) 18(3) 17(3) 38(3) C(19) 40(3) 88(4) 68(4) 17(3) 20(3) 3(3) C(20) 74(4) 51(3) 55(3) 18(3) 15(3) 5(3) C(21) 73(4) 56(3) 41(3) 8(2) 6(3) 15(3) C(22) 109(6) 72(5) 145(7) 8(4) -9(5) -19(4) C(23) 130(6) 50(4) 103(5) -11(3) 65(4) 0(4) C(24) 149(6) 62(4) 106(5) 35(4) 57(5) 22(4) C(25) 40(3) 40(3) 32(2) 6(2) 7(2) 11(2) C(26) 40(3) 44(3) 31(2) 3(2) 2(2) 9(2) C(27) 52(3) 52(3) 41(3) 9(2) 4(2) 10(2) C(28) 81(4) 54(3) 45(3) 18(2) 11(3) 22(3) C(29) 70(4) 74(4) 41(3) 15(3) -3(3) 32(3) C(30) 46(3) 70(4) 50(3) 12(3) -1(2) 20(3) C(31) 46(3) 51(3) 46(3) 10(2) 4(2) 10(2) C(32) 34(2) 33(2) 40(2) 3(2) 5(2) 4(2) C(33) 32(2) 40(3) 48(3) 11(2) -2(2) 2(2) C(34) 47(3) 52(3) 64(3) 0(3) 9(3) 1(3) C(35) 47(3) 87(5) 75(4) 22(3) 10(3) -8(3) C(36) 54(4) 57(4) 123(6) 37(4) 2(4) -10(3) C(37) 75(4) 37(3) 166(7) 7(4) 17(5) -4(3) C(38) 50(3) 50(3) 121(5) -1(3) 27(3) 7(3)

S42

C(39) 39(3) 37(3) 45(3) 10(2) 5(2) 2(2) C(40) 32(2) 47(3) 43(3) 15(2) 7(2) 5(2) C(41) 47(3) 56(3) 54(3) 13(3) 8(2) 7(2) C(42) 49(3) 84(4) 58(3) 3(3) 12(3) 20(3) C(43) 54(4) 126(6) 70(4) 40(4) 31(3) 18(4) C(44) 100(5) 99(5) 103(5) 60(4) 57(4) 17(4) C(45) 83(4) 59(4) 79(4) 29(3) 32(3) 11(3) C(46) 48(3) 55(3) 46(3) 22(2) 9(2) 13(2) C(47) 41(3) 62(3) 38(3) 15(2) 6(2) 17(2) C(48) 52(3) 78(4) 51(3) 22(3) 0(2) 20(3) C(49) 55(4) 100(5) 60(4) 17(3) -12(3) 30(4) C(50) 39(3) 103(5) 54(3) -5(3) -5(3) 16(3) C(51) 45(3) 72(4) 55(3) 3(3) 1(2) 3(3) C(52) 42(3) 65(3) 45(3) 13(2) 2(2) 11(3) C(53) 33(2) 42(3) 36(2) 2(2) 9(2) 3(2) C(54) 36(3) 42(3) 40(3) 4(2) 2(2) 4(2) C(55) 43(3) 56(3) 47(3) 11(2) 3(2) 5(2) C(56) 74(4) 81(4) 40(3) 8(3) 2(3) 12(3) C(57) 47(3) 86(4) 63(4) 7(3) -15(3) -1(3) C(58) 40(3) 83(4) 65(4) 13(3) -3(3) -1(3) C(59) 40(3) 65(3) 48(3) 11(2) 4(2) -1(2) C(60) 47(3) 41(3) 55(3) 10(2) 11(2) 2(2) C(61) 38(3) 46(3) 51(3) 11(2) 4(2) -5(2) C(62) 58(3) 54(3) 59(3) 15(3) 13(3) 8(3) C(63) 64(4) 83(5) 77(4) 17(3) 28(3) 18(3) C(64) 71(4) 87(5) 77(4) 32(4) 23(3) -9(4) C(65) 85(4) 49(3) 82(4) 24(3) 15(3) -8(3) C(66) 64(3) 44(3) 64(3) 10(3) 11(3) 1(3) C(67) 48(3) 52(3) 52(3) 12(3) 6(2) 5(2) C(68) 64(3) 46(3) 47(3) 14(2) 7(3) -6(3) C(69) 74(4) 73(4) 63(4) 12(3) 8(3) -16(3) C(70) 101(5) 88(5) 70(4) 9(4) 25(4) -30(4) C(71) 142(7) 76(5) 56(4) 16(3) 10(5) -27(5) C(72) 128(6) 70(4) 66(4) 20(3) -13(4) -4(4) C(73) 85(4) 69(4) 57(3) 21(3) 7(3) 5(3) ________________________________________________________________________________

S43

Stable 17. Bond lengths [Å] and angles [°] {(C5Me4SiMe3)Y}2{NC(Ph)NC(Ph)NCH(Ph)NCH(Ph)}{N(CH2Ph)C(Ph)N}(NCPh) (3b). ______________________________________________________________________________________ Y(1)-N(1) 2.280(4) Y(1)-N(6) 2.342(3) Y(1)-N(5) 2.357(3) Y(1)-N(7) 2.489(4) Y(1)-C(5) 2.661(4) Y(1)-C(4) 2.670(4) Y(1)-C(53) 2.675(4) Y(1)-C(1) 2.677(4) Y(1)-C(3) 2.708(4) Y(1)-C(2) 2.721(4) Y(1)-Y(2) 3.4867(6) Y(2)-N(5) 2.201(3) Y(2)-N(1) 2.294(3) Y(2)-N(3) 2.325(3) Y(2)-N(4) 2.517(3) Y(2)-C(16) 2.638(4) Y(2)-C(15) 2.669(4) Y(2)-C(17) 2.679(4) Y(2)-C(14) 2.714(4) Y(2)-C(13) 2.739(4) Si(1)-C(11) 1.844(7) Si(1)-C(1) 1.858(5) Si(1)-C(12) 1.860(5) Si(1)-C(10) 1.876(6) Si(2)-C(22) 1.852(6) Si(2)-C(13) 1.861(5) Si(2)-C(23) 1.863(5) Si(2)-C(24) 1.875(6) O(1)-C(75) 1.385(10) O(1)-C(74) 1.471(10) N(1)-C(25) 1.304(5) N(2)-C(32) 1.330(5) N(2)-C(25) 1.373(5) N(3)-C(32) 1.320(5) N(3)-C(39) 1.463(5) N(4)-C(46) 1.270(5) N(4)-C(39) 1.499(5) N(5)-C(53) 1.321(5) N(6)-C(53) 1.347(5) N(6)-C(60) 1.454(5) N(7)-C(67) 1.134(5) C(1)-C(5) 1.425(6) C(1)-C(2) 1.434(6) C(2)-C(3) 1.400(6) C(2)-C(6) 1.515(6) C(3)-C(4) 1.422(6) C(3)-C(7) 1.509(6) C(4)-C(5) 1.411(6) C(4)-C(8) 1.505(5) C(5)-C(9) 1.505(6) C(13)-C(14) 1.424(6) C(13)-C(17) 1.430(6) C(14)-C(15) 1.401(6)

C(14)-C(18) 1.513(6) C(15)-C(16) 1.413(6) C(15)-C(19) 1.507(6) C(16)-C(17) 1.407(6) C(16)-C(20) 1.507(6) C(17)-C(21) 1.508(6) C(25)-C(26) 1.516(5) C(26)-C(31) 1.382(6) C(26)-C(27) 1.387(6) C(27)-C(28) 1.372(6) C(28)-C(29) 1.371(7) C(29)-C(30) 1.360(7) C(30)-C(31) 1.376(6) C(32)-C(33) 1.493(6) C(33)-C(38) 1.363(6) C(33)-C(34) 1.372(6) C(34)-C(35) 1.384(7) C(35)-C(36) 1.349(7) C(36)-C(37) 1.347(8) C(37)-C(38) 1.398(7) C(39)-C(40) 1.515(6) C(40)-C(41) 1.367(6) C(40)-C(45) 1.374(6) C(41)-C(42) 1.385(6) C(42)-C(43) 1.364(7) C(43)-C(44) 1.349(8) C(44)-C(45) 1.384(7) C(46)-C(47) 1.471(6) C(47)-C(52) 1.379(6) C(47)-C(48) 1.390(6) C(48)-C(49) 1.369(7) C(49)-C(50) 1.376(7) C(50)-C(51) 1.363(7) C(51)-C(52) 1.388(6) C(53)-C(54) 1.510(6) C(54)-C(55) 1.379(6) C(54)-C(59) 1.399(6) C(55)-C(56) 1.385(6) C(56)-C(57) 1.378(7) C(57)-C(58) 1.360(7) C(58)-C(59) 1.386(6) C(60)-C(61) 1.515(6) C(61)-C(66) 1.367(6) C(61)-C(62) 1.374(6) C(62)-C(63) 1.382(7) C(63)-C(64) 1.368(7) C(64)-C(65) 1.348(7) C(65)-C(66) 1.379(7) C(67)-C(68) 1.428(6) C(68)-C(69) 1.370(7) C(68)-C(73) 1.374(7) C(69)-C(70) 1.382(7) C(70)-C(71) 1.354(9)

S44

C(71)-C(72) 1.392(9) C(72)-C(73) 1.388(7) C(74)-C(77) 1.323(11) C(75)-C(76) 1.294(11) C(76)-C(77) 1.357(12) N(1)-Y(1)-N(6) 122.84(12) N(1)-Y(1)-N(5) 78.83(11) N(6)-Y(1)-N(5) 58.21(12) N(1)-Y(1)-N(7) 105.18(12) N(6)-Y(1)-N(7) 76.85(12) N(5)-Y(1)-N(7) 125.37(12) N(1)-Y(1)-C(5) 137.27(12) N(6)-Y(1)-C(5) 90.31(13) N(5)-Y(1)-C(5) 101.64(12) N(7)-Y(1)-C(5) 108.44(13) N(1)-Y(1)-C(4) 107.47(12) N(6)-Y(1)-C(4) 108.06(13) N(5)-Y(1)-C(4) 89.78(12) N(7)-Y(1)-C(4) 135.87(13) C(5)-Y(1)-C(4) 30.69(12) N(1)-Y(1)-C(53) 105.78(12) N(6)-Y(1)-C(53) 30.23(12) N(5)-Y(1)-C(53) 29.60(12) N(7)-Y(1)-C(53) 105.66(13) C(5)-Y(1)-C(53) 89.80(13) C(4)-Y(1)-C(53) 93.15(12) N(1)-Y(1)-C(1) 132.59(13) N(6)-Y(1)-C(1) 104.57(14) N(5)-Y(1)-C(1) 132.52(13) N(7)-Y(1)-C(1) 84.90(13) C(5)-Y(1)-C(1) 30.96(12) C(4)-Y(1)-C(1) 51.08(13) C(53)-Y(1)-C(1) 115.94(14) N(1)-Y(1)-C(3) 88.67(13) N(6)-Y(1)-C(3) 138.20(13) N(5)-Y(1)-C(3) 110.09(12) N(7)-Y(1)-C(3) 124.31(13) C(5)-Y(1)-C(3) 50.50(13) C(4)-Y(1)-C(3) 30.66(12) C(53)-Y(1)-C(3) 122.16(13) C(1)-Y(1)-C(3) 50.72(14) N(1)-Y(1)-C(2) 101.81(13) N(6)-Y(1)-C(2) 135.30(14) N(5)-Y(1)-C(2) 138.68(12) N(7)-Y(1)-C(2) 94.74(13) C(5)-Y(1)-C(2) 50.30(14) C(4)-Y(1)-C(2) 50.10(13) C(53)-Y(1)-C(2) 139.58(13) C(1)-Y(1)-C(2) 30.80(13) C(3)-Y(1)-C(2) 29.88(12) N(1)-Y(1)-Y(2) 40.48(8) N(6)-Y(1)-Y(2) 88.49(9) N(5)-Y(1)-Y(2) 38.47(8) N(7)-Y(1)-Y(2) 121.06(9) C(5)-Y(1)-Y(2) 128.69(9)

C(4)-Y(1)-Y(2) 103.04(9) C(53)-Y(1)-Y(2) 65.77(9) C(1)-Y(1)-Y(2) 153.37(10) C(3)-Y(1)-Y(2) 104.46(9) C(2)-Y(1)-Y(2) 130.68(10) N(5)-Y(2)-N(1) 81.84(12) N(5)-Y(2)-N(3) 123.63(12) N(1)-Y(2)-N(3) 75.62(12) N(5)-Y(2)-N(4) 106.62(12) N(1)-Y(2)-N(4) 126.90(11) N(3)-Y(2)-N(4) 55.75(11) N(5)-Y(2)-C(16) 94.79(13) N(1)-Y(2)-C(16) 90.82(12) N(3)-Y(2)-C(16) 135.75(13) N(4)-Y(2)-C(16) 138.21(12) N(5)-Y(2)-C(15) 91.91(14) N(1)-Y(2)-C(15) 120.90(13) N(3)-Y(2)-C(15) 143.75(14) N(4)-Y(2)-C(15) 111.27(12) C(16)-Y(2)-C(15) 30.88(13) N(5)-Y(2)-C(17) 123.59(13) N(1)-Y(2)-C(17) 85.27(12) N(3)-Y(2)-C(17) 105.33(13) N(4)-Y(2)-C(17) 124.46(12) C(16)-Y(2)-C(17) 30.69(13) C(15)-Y(2)-C(17) 50.56(14) N(5)-Y(2)-C(14) 117.74(14) N(1)-Y(2)-C(14) 135.19(12) N(3)-Y(2)-C(14) 114.59(14) N(4)-Y(2)-C(14) 87.94(12) C(16)-Y(2)-C(14) 50.27(13) C(15)-Y(2)-C(14) 30.16(14) C(17)-Y(2)-C(14) 50.01(13) N(5)-Y(2)-C(13) 141.90(13) N(1)-Y(2)-C(13) 110.42(13) N(3)-Y(2)-C(13) 94.48(13) N(4)-Y(2)-C(13) 94.55(12) C(16)-Y(2)-C(13) 50.73(14) C(15)-Y(2)-C(13) 50.44(14) C(17)-Y(2)-C(13) 30.58(12) C(14)-Y(2)-C(13) 30.27(13) N(5)-Y(2)-Y(1) 41.77(8) N(1)-Y(2)-Y(1) 40.19(9) N(3)-Y(2)-Y(1) 103.05(8) N(4)-Y(2)-Y(1) 128.46(7) C(16)-Y(2)-Y(1) 91.25(10) C(15)-Y(2)-Y(1) 109.29(11) C(17)-Y(2)-Y(1) 105.66(9) C(14)-Y(2)-Y(1) 138.92(10) C(13)-Y(2)-Y(1) 136.24(9) C(11)-Si(1)-C(1) 114.8(3) C(11)-Si(1)-C(12) 108.4(3) C(1)-Si(1)-C(12) 107.1(2) C(11)-S