link. · Web viewdata_CCDC994301 # # CHEMICAL DATA _chemical_formula_sum 'C38 H66 B3 Cl Mo3 N18 O7 S13' _chemical_formula_moiety 'C38 H66 B3 Cl Mo3 N18 O7 S13' _chemical_formula_weight

#==============================================================================data_CCDC994301

#==============================================================================# CHEMICAL DATA

_chemical_formula_sum 'C38 H66 B3 Cl Mo3 N18 O7 S13'_chemical_formula_moiety 'C38 H66 B3 Cl Mo3 N18 O7 S13'_chemical_formula_weight 1659.54_chemical_melting_point ?_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================# CRYSTAL DATA_symmetry_cell_setting cubic_symmetry_space_group_name_H-M 'I 2 3'_symmetry_space_group_name_Hall 'I 2 2 3'_symmetry_Int_Tables_number 197loop__symmetry_equiv_pos_site_id_symmetry_equiv_pos_as_xyz1 '+X,+Y,+Z'2 '+Y,+Z,+X'3 '+Z,+X,+Y'4 '+X,-Y,-Z'5 '+Y,-Z,-X'6 '+Z,-X,-Y'7 '-Y,+Z,-X'8 '-Z,+X,-Y'9 '-Z,-X,+Y'10 '-X,-Y,+Z'11 '-Y,-Z,+X'12 '-X,+Y,-Z'

13 '1/2+X,1/2+Y,1/2+Z'14 '1/2+Y,1/2+Z,1/2+X'15 '1/2+Z,1/2+X,1/2+Y'16 '1/2+X,1/2-Y,1/2-Z'17 '1/2+Y,1/2-Z,1/2-X'18 '1/2+Z,1/2-X,1/2-Y'19 '1/2-Y,1/2+Z,1/2-X'20 '1/2-Z,1/2+X,1/2-Y'21 '1/2-Z,1/2-X,1/2+Y'22 '1/2-X,1/2-Y,1/2+Z'23 '1/2-Y,1/2-Z,1/2+X'24 '1/2-X,1/2+Y,1/2-Z'#------------------------------------------------------------------------------_cell_length_a 24.3511(6)_cell_length_b 24.3511(6)_cell_length_c 24.3511(6)_cell_angle_alpha 90.0000_cell_angle_beta 90.0000_cell_angle_gamma 90.0000_cell_volume 14439.6(6)_cell_formula_units_Z 8_cell_measurement_reflns_used 31428_cell_measurement_theta_min 3.13_cell_measurement_theta_max 26.43_cell_measurement_temperature 93#------------------------------------------------------------------------------_exptl_crystal_description unknown_exptl_crystal_colour unknown_exptl_crystal_size_max 0.100_exptl_crystal_size_mid 0.100_exptl_crystal_size_min 0.100_exptl_crystal_density_diffrn 1.527_exptl_crystal_density_meas ?_exptl_crystal_density_method 'not measured'_exptl_crystal_F_000 6736.00_exptl_absorpt_coefficient_mu 0.978

_exptl_absorpt_correction_type multi-scan_exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)'_exptl_absorpt_correction_T_min 0.381_exptl_absorpt_correction_T_max 0.907

#==============================================================================# EXPERIMENTAL DATA

_diffrn_ambient_temperature 93_diffrn_radiation_type 'Mo K\a'_diffrn_radiation_wavelength 0.71075_diffrn_measurement_device_type 'Rigaku R-AXIS IV'_diffrn_measurement_method \w_diffrn_detector_area_resol_mean 10.000_diffrn_reflns_number 51635_diffrn_reflns_av_R_equivalents 0.0778_diffrn_reflns_theta_max 26.00_diffrn_reflns_theta_min 3.13_diffrn_reflns_theta_full 26.00_diffrn_measured_fraction_theta_max 0.997_diffrn_measured_fraction_theta_full 0.997_diffrn_reflns_limit_h_min -29_diffrn_reflns_limit_h_max 27_diffrn_reflns_limit_k_min -29_diffrn_reflns_limit_k_max 29_diffrn_reflns_limit_l_min -30_diffrn_reflns_limit_l_max 30_diffrn_standards_number 0_diffrn_standards_interval_count ._diffrn_standards_decay_% ?

#==============================================================================# REFINEMENT DATA

_refine_special_details; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).;_reflns_number_total 4743_reflns_number_gt 4468_reflns_threshold_expression F^2^>2.0\s(F^2^)_refine_ls_structure_factor_coef Fsqd_refine_ls_R_factor_gt 0.0515_refine_ls_wR_factor_ref 0.1342_refine_ls_number_restraints 0_refine_ls_hydrogen_treatment constr_refine_ls_number_reflns 4743_refine_ls_number_parameters 256_refine_ls_goodness_of_fit_ref 1.108_refine_ls_weighting_scheme calc_refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0848P)^2^+29.6078P] where P=(Fo^2^+2Fc^2^)/3'_atom_sites_solution_hydrogens geom_atom_sites_solution_primary direct_atom_sites_solution_secondary difmap_refine_ls_shift/su_max 0.000_refine_diff_density_max 0.81_refine_diff_density_min -1.01_refine_ls_extinction_method none_refine_ls_extinction_coef ?_refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2196 Friedel Pairs'_refine_ls_abs_structure_Flack 0.05(6)

loop__atom_type_symbol

_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source 'C' 'C' 0.0033 0.0016 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'H' 'H' 0.0000 0.0000 ;International Tables for Crystallography(1992, Vol. C, Table 6.1.1.4); 'O' 'O' 0.0106 0.0060 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'N' 'N' 0.0061 0.0033 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Mo' 'Mo' -1.6832 0.6857 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'S' 'S' 0.1246 0.1234 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Cl' 'Cl' 0.1484 0.1585 ;

International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'B' 'B' 0.0013 0.0007 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);

#==============================================================================# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop__atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy_atom_site_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_group Mo(1) Mo 0.241708(18) 0.241973(19) 0.160424(17) 0.02460(14) Uani 1 24 d . . . Cl(1) Cl 0.5 0.4184(2) 0.0 0.0389(10) Uiso 0.5 12 d . . . Cl(2) Cl 0.5 0.3952(8) 0.0 0.046(3) Uiso 0.1666 12 d . . . S(1) S 0.25546(5) 0.25546(5) 0.25546(5) 0.0238(4) Uani 1 8 d . . . S(2) S 0.14829(5) 0.24873(6) 0.14828(5) 0.0285(3) Uani 1 24 d . . . S(3) S 0.26046(5) 0.34376(5) 0.15620(5) 0.0259(3) Uani 1 24 d . . . S(4) S 0.23485(6) 0.24778(6) 0.05395(5) 0.0323(3) Uani 1 24 d . . . S(5) S 0.34749(6) 0.23518(6) 0.14586(5) 0.0288(3) Uani 1 24 d . . .

O(1) O 0.5768(4) 0.4843(4) -0.0292(4) 0.081(3) Uiso 0.6666 24 d . . . O(2) O 0.5093(9) 0.4907(9) 0.1395(8) 0.028(5) Uiso 0.1666 24 d . . . O(3) O 0.4973(14) 0.4730(12) 0.1961(12) 0.052(7) Uiso 0.1666 24 d . . . O(4) O 0.4780(4) 0.4472(4) 0.2763(4) 0.047(2) Uiso 0.5 24 d . . . O(5) O 0.5179(16) 0.4216(16) 0.2926(16) 0.070(10) Uiso 0.1666 24 d . . . O(6) O 0.1364(9) 0.1632(9) 0.0278(9) 0.082(6) Uiso 0.3333 24 d . . . O(7) O 0.1616(9) 0.1121(9) -0.0759(9) 0.084(6) Uiso 0.3333 24 d . . . N(1) N 0.29296(19) 0.36301(19) 0.04819(19) 0.0281(10) Uani 1 24 d . . . N(2) N 0.20770(19) 0.3860(2) 0.06686(18) 0.0276(10) Uani 1 24 d . . . N(3) N 0.3429(2) 0.2741(2) 0.02498(18) 0.0332(10) Uani 1 24 d . . . N(4) N 0.3177(2) 0.1898(2) 0.0070(2) 0.0449(14) Uani 1 24 d . . . N(5) N 0.37808(18) 0.33553(19) 0.10184(19) 0.0275(9) Uani 1 24 d . . . N(6) N 0.40353(19) 0.32284(19) 0.18777(19) 0.0285(10) Uani 1 24 d . . . C(1) C 0.2538(2) 0.3639(2) 0.0884(2) 0.0287(11) Uani 1 24 d . . . C(2) C 0.2691(3) 0.3853(2) 0.0009(2) 0.0334(13) Uani 1 24 d . . . C(3) C 0.2164(3) 0.3994(3) 0.0120(2) 0.0347(13) Uani 1 24 d . . . C(4) C 0.1551(2) 0.3922(3) 0.0954(2) 0.0343(12) Uani 1 24 d . . . C(5) C 0.3004(3) 0.2379(3) 0.0276(2) 0.0357(13) Uani 1 24 d . . . C(6) C 0.3873(3) 0.2470(3) 0.0029(3) 0.0401(14) Uani 1 24 d . . . C(7) C 0.3729(3) 0.1958(3) -0.0080(3) 0.055(2) Uani 1 24 d . . . C(8) C 0.2837(4) 0.1404(3) 0.0009(4) 0.066(2) Uani 1 24 d . . . C(9) C 0.3758(2) 0.3000(2) 0.1447(2) 0.0320(12) Uani 1 24 d . . . C(10) C 0.4081(2) 0.3811(2) 0.1192(3) 0.0323(13) Uani 1 24 d . . . C(11) C 0.4240(2) 0.3739(2) 0.1725(2) 0.0324(12) Uani 1 24 d . . . C(12) C 0.4078(2) 0.2991(3) 0.2428(2) 0.0352(12) Uani 1 24 d . . . C(13) C 0.6202(6) 0.5099(8) -0.0123(7) 0.083(5) Uiso 0.6666 24 d . . . B(1) B 0.3490(3) 0.3337(3) 0.0451(3) 0.0300(13) Uani 1 24 d . . . H(1) H 0.37247 0.35386 0.01814 0.0360 Uiso 1 24 calc R . . H(2) H 0.28696 0.3899 -0.03344 0.0400 Uiso 1 24 calc R . . H(3) H 0.19065 0.41528 -0.01264 0.0416 Uiso 1 24 calc R . . H(4A) H 0.1323 0.4189 0.07582 0.0412 Uiso 1 24 calc R . . H(4B) H 0.16171 0.40513 0.13295 0.0412 Uiso 1 24 calc R . . H(4C) H 0.13621 0.35668 0.0966 0.0412 Uiso 1 24 calc R . . H(6) H 0.42251 0.26253 -0.0035 0.0482 Uiso 1 24 calc R . . H(7) H 0.3958 0.16809 -0.02315 0.0657 Uiso 1 24 calc R . . H(8A) H 0.25195 0.14872 -0.02245 0.0796 Uiso 1 24 calc R . .

H(8B) H 0.27085 0.12838 0.03712 0.0796 Uiso 1 24 calc R . . H(8C) H 0.30543 0.11107 -0.01602 0.0796 Uiso 1 24 calc R . . H(10) H 0.4161 0.41242 0.09731 0.0387 Uiso 1 24 calc R . . H(11) H 0.44481 0.39857 0.19446 0.0388 Uiso 1 24 calc R . . H(12A) H 0.42583 0.26315 0.24055 0.0423 Uiso 1 24 calc R . . H(12B) H 0.37099 0.29465 0.25842 0.0423 Uiso 1 24 calc R . . H(12C) H 0.42951 0.32349 0.26632 0.0423 Uiso 1 24 calc R . .

loop__atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_12_atom_site_aniso_U_13_atom_site_aniso_U_23 Mo(1) 0.0254(2) 0.0254(2) 0.0229(2) 0.00037(18) 0.00016(17) -0.00055(17) S(1) 0.0238(4) 0.0238(4) 0.0238(4) -0.0008(5) -0.0008(5) -0.0008(5) S(2) 0.0266(6) 0.0332(7) 0.0256(6) -0.0007(6) -0.0027(5) -0.0002(5) S(3) 0.0267(6) 0.0280(6) 0.0230(6) 0.0009(5) 0.0005(5) 0.0014(5) S(4) 0.0372(7) 0.0351(8) 0.0246(6) -0.0058(6) -0.0001(5) -0.0023(5) S(5) 0.0290(7) 0.0277(7) 0.0297(7) 0.0008(5) 0.0038(5) 0.0019(5) N(1) 0.031(2) 0.027(2) 0.025(2) -0.0016(19) 0.0020(19) -0.0013(18) N(2) 0.029(2) 0.030(2) 0.024(2) -0.0028(19) -0.0012(18) -0.0005(19) N(3) 0.039(3) 0.040(3) 0.021(2) -0.003(2) 0.004(2) -0.0000(19) N(4) 0.060(4) 0.034(3) 0.040(3) -0.010(3) 0.019(3) -0.010(2) N(5) 0.027(2) 0.028(2) 0.028(2) 0.0006(18) 0.0016(18) -0.0001(19) N(6) 0.028(2) 0.030(2) 0.028(2) -0.0008(19) 0.0006(19) 0.0012(18) C(1) 0.033(3) 0.027(3) 0.026(3) -0.000(2) -0.002(2) -0.001(2) C(2) 0.044(3) 0.037(3) 0.020(2) 0.002(3) 0.000(2) 0.004(2) C(3) 0.044(3) 0.039(3) 0.022(3) -0.001(3) -0.007(2) 0.009(2) C(4) 0.032(3) 0.038(3) 0.033(3) 0.003(2) -0.001(2) 0.005(2) C(5) 0.049(3) 0.032(3) 0.026(3) -0.004(3) 0.002(2) -0.005(2) C(6) 0.048(3) 0.044(4) 0.028(3) -0.000(3) 0.015(3) -0.000(3) C(7) 0.063(5) 0.049(4) 0.052(4) 0.003(4) 0.022(4) -0.017(3)

C(8) 0.081(6) 0.044(4) 0.073(5) -0.024(4) 0.028(5) -0.025(4) C(9) 0.035(3) 0.034(3) 0.027(3) 0.007(2) 0.004(2) 0.001(2) C(10) 0.034(3) 0.026(3) 0.037(3) -0.001(2) -0.001(2) -0.001(2) C(11) 0.033(3) 0.032(3) 0.032(3) -0.003(2) 0.000(2) 0.001(2) C(12) 0.033(3) 0.046(3) 0.026(3) -0.001(2) -0.003(2) 0.004(3) B(1) 0.026(3) 0.034(3) 0.030(3) -0.000(3) 0.001(3) -0.003(3)

#==============================================================================_computing_data_collection 'RAPID AUTO (Rigaku, ????)'_computing_cell_refinement 'RAPID AUTO'_computing_data_reduction 'RAPID AUTO'_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'_computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)'_computing_molecular_graphics 'CrystalStructure 4.1'

#==============================================================================# MOLECULAR GEOMETRY

_geom_special_details; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY;

loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_publ_flag_geom_bond_site_symmetry_1_geom_bond_site_symmetry_2Mo(1) Mo(1) 2.8038(6) yes . 2_555Mo(1) Mo(1) 2.8038(6) yes . 3_555Mo(1) S(1) 2.3613(13) yes . .

Mo(1) S(2) 2.2999(13) yes . .Mo(1) S(2) 2.3069(13) yes . 2_555Mo(1) S(3) 2.5224(13) yes . .Mo(1) S(4) 2.6020(13) yes . .Mo(1) S(5) 2.6055(15) yes . .S(3) C(1) 1.729(5) yes . .S(4) C(5) 1.737(7) yes . .S(5) C(9) 1.724(6) yes . .O(1) O(1) 1.615(15) yes . 4_565O(1) C(13) 1.294(19) yes . .O(1) C(13) 1.469(19) yes . 4_565O(2) O(2) 0.64(3) yes . 10_665O(2) O(3) 1.47(4) yes . .O(2) O(3) 1.65(4) yes . 10_665O(3) O(3) 1.32(4) yes . 10_665O(4) O(5) 1.22(4) yes . .O(5) O(6) 1.79(4) yes . 18_555N(1) C(1) 1.367(7) yes . .N(1) C(2) 1.399(7) yes . .N(1) B(1) 1.542(8) yes . .N(2) C(1) 1.351(7) yes . .N(2) C(3) 1.392(7) yes . .N(2) C(4) 1.465(7) yes . .N(3) C(5) 1.361(8) yes . .N(3) C(6) 1.376(8) yes . .N(3) B(1) 1.540(8) yes . .N(4) C(5) 1.341(8) yes . .N(4) C(7) 1.399(10) yes . .N(4) C(8) 1.470(10) yes . .N(5) C(9) 1.355(7) yes . .N(5) C(10) 1.394(7) yes . .N(5) B(1) 1.553(8) yes . .N(6) C(9) 1.366(7) yes . .N(6) C(11) 1.391(7) yes . .N(6) C(12) 1.464(7) yes . .C(2) C(3) 1.355(9) yes . .

C(6) C(7) 1.322(10) yes . .C(10) C(11) 1.366(8) yes . .C(13) C(13) 0.77(3) yes . 4_565C(2) H(2) 0.950 no . .C(3) H(3) 0.950 no . .C(4) H(4A) 0.980 no . .C(4) H(4B) 0.980 no . .C(4) H(4C) 0.980 no . .C(6) H(6) 0.950 no . .C(7) H(7) 0.950 no . .C(8) H(8A) 0.980 no . .C(8) H(8B) 0.980 no . .C(8) H(8C) 0.980 no . .C(10) H(10) 0.950 no . .C(11) H(11) 0.950 no . .C(12) H(12A) 0.980 no . .C(12) H(12B) 0.980 no . .C(12) H(12C) 0.980 no . .B(1) H(1) 1.000 no . .

loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3_geom_angle_geom_angle_publ_flag_geom_angle_site_symmetry_1_geom_angle_site_symmetry_2_geom_angle_site_symmetry_3Mo(1) Mo(1) Mo(1) 60.000(16) yes 2_555 . 3_555Mo(1) Mo(1) S(1) 53.58(3) yes 2_555 . .Mo(1) Mo(1) S(2) 98.26(4) yes 2_555 . .Mo(1) Mo(1) S(2) 52.40(3) yes 2_555 . 2_555Mo(1) Mo(1) S(3) 136.41(3) yes 2_555 . .Mo(1) Mo(1) S(4) 137.91(4) yes 2_555 . .Mo(1) Mo(1) S(5) 92.80(3) yes 2_555 . .

Mo(1) Mo(1) S(1) 53.58(3) yes 3_555 . .Mo(1) Mo(1) S(2) 52.62(3) yes 3_555 . .Mo(1) Mo(1) S(2) 98.09(4) yes 3_555 . 2_555Mo(1) Mo(1) S(3) 99.15(3) yes 3_555 . .Mo(1) Mo(1) S(4) 131.34(4) yes 3_555 . .Mo(1) Mo(1) S(5) 142.58(3) yes 3_555 . .S(1) Mo(1) S(2) 104.85(5) yes . . .S(1) Mo(1) S(2) 104.63(5) yes . . 2_555S(1) Mo(1) S(3) 82.97(4) yes . . .S(1) Mo(1) S(4) 168.00(5) yes . . .S(1) Mo(1) S(5) 90.12(4) yes . . .S(2) Mo(1) S(2) 97.33(5) yes . . 2_555S(2) Mo(1) S(3) 95.94(5) yes . . .S(2) Mo(1) S(4) 78.73(5) yes . . .S(2) Mo(1) S(5) 164.78(4) yes . . .S(2) Mo(1) S(3) 162.40(5) yes 2_555 . .S(2) Mo(1) S(4) 86.04(5) yes 2_555 . .S(2) Mo(1) S(5) 81.17(5) yes 2_555 . .S(3) Mo(1) S(4) 85.27(4) yes . . .S(3) Mo(1) S(5) 82.98(4) yes . . .S(4) Mo(1) S(5) 86.06(4) yes . . .Mo(1) S(1) Mo(1) 72.84(4) yes . . 2_555Mo(1) S(1) Mo(1) 72.84(4) yes . . 3_555Mo(1) S(1) Mo(1) 72.84(4) yes 2_555 . 3_555Mo(1) S(2) Mo(1) 74.98(4) yes . . 3_555Mo(1) S(3) C(1) 107.49(19) yes . . .Mo(1) S(4) C(5) 107.5(2) yes . . .Mo(1) S(5) C(9) 109.9(2) yes . . .O(1) O(1) C(13) 59.4(9) yes 4_565 . .O(1) O(1) C(13) 49.4(8) yes 4_565 . 4_565C(13) O(1) C(13) 31.5(11) yes . . 4_565O(2) O(2) O(3) 94(3) yes 10_665 . .O(2) O(2) O(3) 63(3) yes 10_665 . 10_665O(3) O(2) O(3) 49.7(17) yes . . 10_665O(2) O(3) O(2) 22.8(12) yes . . 10_665O(2) O(3) O(3) 72(2) yes . . 10_665

O(2) O(3) O(3) 58.4(19) yes 10_665 . 10_665O(4) O(5) O(6) 135(3) yes . . 18_555C(1) N(1) C(2) 107.1(5) yes . . .C(1) N(1) B(1) 131.2(5) yes . . .C(2) N(1) B(1) 120.5(5) yes . . .C(1) N(2) C(3) 109.9(5) yes . . .C(1) N(2) C(4) 125.7(5) yes . . .C(3) N(2) C(4) 124.4(5) yes . . .C(5) N(3) C(6) 107.8(5) yes . . .C(5) N(3) B(1) 132.0(5) yes . . .C(6) N(3) B(1) 120.0(5) yes . . .C(5) N(4) C(7) 108.0(6) yes . . .C(5) N(4) C(8) 125.1(6) yes . . .C(7) N(4) C(8) 126.9(6) yes . . .C(9) N(5) C(10) 107.2(5) yes . . .C(9) N(5) B(1) 130.3(5) yes . . .C(10) N(5) B(1) 122.1(5) yes . . .C(9) N(6) C(11) 109.6(5) yes . . .C(9) N(6) C(12) 125.3(5) yes . . .C(11) N(6) C(12) 125.0(5) yes . . .S(3) C(1) N(1) 127.9(4) yes . . .S(3) C(1) N(2) 124.2(4) yes . . .N(1) C(1) N(2) 107.9(4) yes . . .N(1) C(2) C(3) 109.2(5) yes . . .N(2) C(3) C(2) 106.0(5) yes . . .S(4) C(5) N(3) 128.7(5) yes . . .S(4) C(5) N(4) 123.3(5) yes . . .N(3) C(5) N(4) 108.0(5) yes . . .N(3) C(6) C(7) 108.7(6) yes . . .N(4) C(7) C(6) 107.5(6) yes . . .S(5) C(9) N(5) 127.9(4) yes . . .S(5) C(9) N(6) 123.8(4) yes . . .N(5) C(9) N(6) 108.2(5) yes . . .N(5) C(10) C(11) 109.5(5) yes . . .N(6) C(11) C(10) 105.5(5) yes . . .O(1) C(13) O(1) 71.2(10) yes . . 4_565

O(1) C(13) C(13) 86.9(19) yes . . 4_565O(1) C(13) C(13) 61.6(16) yes 4_565 . 4_565N(1) B(1) N(3) 111.5(5) yes . . .N(1) B(1) N(5) 110.3(5) yes . . .N(3) B(1) N(5) 110.8(5) yes . . .N(1) C(2) H(2) 125.418 no . . .C(3) C(2) H(2) 125.417 no . . .N(2) C(3) H(3) 126.999 no . . .C(2) C(3) H(3) 127.019 no . . .N(2) C(4) H(4A) 109.472 no . . .N(2) C(4) H(4B) 109.465 no . . .N(2) C(4) H(4C) 109.478 no . . .H(4A) C(4) H(4B) 109.471 no . . .H(4A) C(4) H(4C) 109.468 no . . .H(4B) C(4) H(4C) 109.474 no . . .N(3) C(6) H(6) 125.641 no . . .C(7) C(6) H(6) 125.623 no . . .N(4) C(7) H(7) 126.250 no . . .C(6) C(7) H(7) 126.256 no . . .N(4) C(8) H(8A) 109.467 no . . .N(4) C(8) H(8B) 109.469 no . . .N(4) C(8) H(8C) 109.475 no . . .H(8A) C(8) H(8B) 109.477 no . . .H(8A) C(8) H(8C) 109.467 no . . .H(8B) C(8) H(8C) 109.471 no . . .N(5) C(10) H(10) 125.217 no . . .C(11) C(10) H(10) 125.236 no . . .N(6) C(11) H(11) 127.260 no . . .C(10) C(11) H(11) 127.264 no . . .N(6) C(12) H(12A) 109.480 no . . .N(6) C(12) H(12B) 109.469 no . . .N(6) C(12) H(12C) 109.478 no . . .H(12A) C(12) H(12B) 109.468 no . . .H(12A) C(12) H(12C) 109.463 no . . .H(12B) C(12) H(12C) 109.468 no . . .N(1) B(1) H(1) 108.040 no . . .

N(3) B(1) H(1) 108.044 no . . .N(5) B(1) H(1) 108.040 no . . .

loop__geom_torsion_atom_site_label_1_geom_torsion_atom_site_label_2_geom_torsion_atom_site_label_3_geom_torsion_atom_site_label_4_geom_torsion_geom_torsion_publ_flag_geom_torsion_site_symmetry_1_geom_torsion_site_symmetry_2_geom_torsion_site_symmetry_3_geom_torsion_site_symmetry_4Mo(1) Mo(1) Mo(1) Mo(1) 0.000(10) no 2_555 . 3_555 2_555Mo(1) Mo(1) Mo(1) S(1) 64.788(14) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) S(2) -37.614(15) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(2) -130.531(19) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) S(3) 70.10(3) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(4) -119.92(3) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(5) 152.864(19) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) Mo(1) 0.000(10) no 3_555 . 2_555 3_555Mo(1) Mo(1) Mo(1) S(1) -64.788(14) no 3_555 . 2_555 .Mo(1) Mo(1) Mo(1) S(2) 130.531(19) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(2) 37.460(15) no 3_555 . 2_555 3_555Mo(1) Mo(1) Mo(1) S(3) -138.956(19) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(4) 129.30(3) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(5) -48.56(3) no 3_555 . 2_555 2_555Mo(1) Mo(1) S(1) Mo(1) -0.000(12) no 2_555 . . 2_555Mo(1) Mo(1) S(1) Mo(1) -76.83(3) no 2_555 . . 3_555S(1) Mo(1) Mo(1) Mo(1) 64.79(4) no . . 2_555 3_555S(1) Mo(1) Mo(1) S(1) 0.00(4) no . . 2_555 .S(1) Mo(1) Mo(1) S(2) -164.68(4) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(2) 102.25(4) no . . 2_555 3_555S(1) Mo(1) Mo(1) S(3) -74.17(4) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(4) -165.91(5) no . . 2_555 2_555

S(1) Mo(1) Mo(1) S(5) 16.22(5) no . . 2_555 2_555Mo(1) Mo(1) S(2) Mo(1) 41.69(3) no 2_555 . . 3_555S(2) Mo(1) Mo(1) Mo(1) -37.61(4) no . . 2_555 3_555S(2) Mo(1) Mo(1) S(1) -102.40(4) no . . 2_555 .S(2) Mo(1) Mo(1) S(2) 92.92(4) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(2) -0.15(4) no . . 2_555 3_555S(2) Mo(1) Mo(1) S(3) -176.57(4) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(4) 91.69(4) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(5) -86.18(5) no . . 2_555 2_555Mo(1) Mo(1) S(2) Mo(1) 0.000(12) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) Mo(1) -130.53(5) no 2_555 . 2_555 3_555S(2) Mo(1) Mo(1) S(1) 164.68(5) no 2_555 . 2_555 .S(2) Mo(1) Mo(1) S(2) 0.00(5) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(2) -93.07(5) no 2_555 . 2_555 3_555S(2) Mo(1) Mo(1) S(3) 90.51(5) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(4) -1.23(5) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(5) -179.10(6) no 2_555 . 2_555 2_555Mo(1) Mo(1) S(3) C(1) 177.72(3) no 2_555 . . .S(3) Mo(1) Mo(1) Mo(1) 70.10(5) no . . 2_555 3_555S(3) Mo(1) Mo(1) S(1) 5.31(5) no . . 2_555 .S(3) Mo(1) Mo(1) S(2) -159.37(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(2) 107.56(5) no . . 2_555 3_555S(3) Mo(1) Mo(1) S(3) -68.85(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(4) -160.60(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(5) 21.54(7) no . . 2_555 2_555Mo(1) Mo(1) S(4) C(5) -84.28(8) no 2_555 . . .S(4) Mo(1) Mo(1) Mo(1) -119.92(6) no . . 2_555 3_555S(4) Mo(1) Mo(1) S(1) 175.30(6) no . . 2_555 .S(4) Mo(1) Mo(1) S(2) 10.61(5) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(2) -82.46(6) no . . 2_555 3_555S(4) Mo(1) Mo(1) S(3) 101.13(6) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(4) 9.38(7) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(5) -168.48(5) no . . 2_555 2_555Mo(1) Mo(1) S(5) C(9) -133.24(5) no 2_555 . . .S(5) Mo(1) Mo(1) Mo(1) 152.86(3) no . . 2_555 3_555S(5) Mo(1) Mo(1) S(1) 88.08(3) no . . 2_555 .

S(5) Mo(1) Mo(1) S(2) -76.60(3) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(2) -169.68(3) no . . 2_555 3_555S(5) Mo(1) Mo(1) S(3) 13.91(3) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(4) -77.84(4) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(5) 104.30(4) no . . 2_555 2_555Mo(1) Mo(1) S(1) Mo(1) 76.83(3) no 3_555 . . 2_555Mo(1) Mo(1) S(1) Mo(1) -0.000(11) no 3_555 . . 3_555S(1) Mo(1) Mo(1) Mo(1) -64.79(4) no . . 3_555 2_555S(1) Mo(1) Mo(1) S(1) 0.00(4) no . . 3_555 .S(1) Mo(1) Mo(1) S(2) -102.40(4) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(2) 164.68(4) no . . 3_555 .S(1) Mo(1) Mo(1) S(3) 5.31(4) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(4) 175.30(5) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(5) 88.08(4) no . . 3_555 3_555Mo(1) Mo(1) S(2) Mo(1) 0.000(11) no 3_555 . . 3_555S(2) Mo(1) Mo(1) Mo(1) 130.53(5) no . . 3_555 2_555S(2) Mo(1) Mo(1) S(1) -164.68(5) no . . 3_555 .S(2) Mo(1) Mo(1) S(2) 92.92(5) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(2) 0.00(5) no . . 3_555 .S(2) Mo(1) Mo(1) S(3) -159.37(6) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(4) 10.61(5) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(5) -76.60(5) no . . 3_555 3_555Mo(1) Mo(1) S(2) Mo(1) -41.67(3) no 3_555 . 2_555 2_555S(2) Mo(1) Mo(1) Mo(1) 37.46(4) no 2_555 . 3_555 2_555S(2) Mo(1) Mo(1) S(1) 102.25(4) no 2_555 . 3_555 .S(2) Mo(1) Mo(1) S(2) -0.15(4) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(2) -93.07(4) no 2_555 . 3_555 .S(2) Mo(1) Mo(1) S(3) 107.56(4) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(4) -82.46(4) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(5) -169.68(4) no 2_555 . 3_555 3_555Mo(1) Mo(1) S(3) C(1) -126.71(5) no 3_555 . . .S(3) Mo(1) Mo(1) Mo(1) -138.96(3) no . . 3_555 2_555S(3) Mo(1) Mo(1) S(1) -74.17(3) no . . 3_555 .S(3) Mo(1) Mo(1) S(2) -176.57(3) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(2) 90.51(3) no . . 3_555 .S(3) Mo(1) Mo(1) S(3) -68.85(4) no . . 3_555 3_555

S(3) Mo(1) Mo(1) S(4) 101.13(4) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(5) 13.91(3) no . . 3_555 3_555Mo(1) Mo(1) S(4) C(5) -173.16(4) no 3_555 . . .S(4) Mo(1) Mo(1) Mo(1) 129.30(5) no . . 3_555 2_555S(4) Mo(1) Mo(1) S(1) -165.91(5) no . . 3_555 .S(4) Mo(1) Mo(1) S(2) 91.69(5) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(2) -1.23(5) no . . 3_555 .S(4) Mo(1) Mo(1) S(3) -160.60(5) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(4) 9.38(6) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(5) -77.84(5) no . . 3_555 3_555Mo(1) Mo(1) S(5) C(9) -92.70(7) no 3_555 . . .S(5) Mo(1) Mo(1) Mo(1) -48.56(6) no . . 3_555 2_555S(5) Mo(1) Mo(1) S(1) 16.22(6) no . . 3_555 .S(5) Mo(1) Mo(1) S(2) -86.18(6) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(2) -179.10(6) no . . 3_555 .S(5) Mo(1) Mo(1) S(3) 21.54(7) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(4) -168.48(6) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(5) 104.30(6) no . . 3_555 3_555S(1) Mo(1) S(2) Mo(1) -12.71(5) no . . . 3_555S(2) Mo(1) S(1) Mo(1) 89.38(5) no . . . 2_555S(2) Mo(1) S(1) Mo(1) 12.54(5) no . . . 3_555S(1) Mo(1) S(2) Mo(1) 12.69(5) no . . 2_555 2_555S(2) Mo(1) S(1) Mo(1) -12.49(5) no 2_555 . . 2_555S(2) Mo(1) S(1) Mo(1) -89.32(5) no 2_555 . . 3_555S(1) Mo(1) S(3) C(1) -177.97(6) no . . . .S(3) Mo(1) S(1) Mo(1) -176.31(4) no . . . 2_555S(3) Mo(1) S(1) Mo(1) 106.86(4) no . . . 3_555S(1) Mo(1) S(5) C(9) -79.70(6) no . . . .S(5) Mo(1) S(1) Mo(1) -93.39(4) no . . . 2_555S(5) Mo(1) S(1) Mo(1) -170.23(4) no . . . 3_555S(2) Mo(1) S(2) Mo(1) -94.81(4) no . . 2_555 2_555S(2) Mo(1) S(2) Mo(1) 94.61(4) no 2_555 . . 3_555S(2) Mo(1) S(3) C(1) -73.68(6) no . . . .S(3) Mo(1) S(2) Mo(1) -96.98(4) no . . . 3_555S(2) Mo(1) S(4) C(5) -174.16(8) no . . . .S(4) Mo(1) S(2) Mo(1) 179.06(5) no . . . 3_555

S(2) Mo(1) S(4) C(5) -75.87(7) no 2_555 . . .S(4) Mo(1) S(2) Mo(1) -172.89(5) no . . 2_555 2_555S(2) Mo(1) S(5) C(9) 175.51(7) no 2_555 . . .S(5) Mo(1) S(2) Mo(1) 100.49(4) no . . 2_555 2_555S(3) Mo(1) S(4) C(5) 88.81(7) no . . . .S(4) Mo(1) S(3) C(1) 4.44(6) no . . . .S(3) Mo(1) S(5) C(9) 3.20(6) no . . . .S(5) Mo(1) S(3) C(1) 91.04(6) no . . . .S(4) Mo(1) S(5) C(9) 88.91(6) no . . . .S(5) Mo(1) S(4) C(5) 5.53(7) no . . . .Mo(1) S(3) C(1) N(1) -86.6(4) no . . . .Mo(1) S(3) C(1) N(2) 96.4(4) no . . . .Mo(1) S(4) C(5) N(3) -78.0(5) no . . . .Mo(1) S(4) C(5) N(4) 100.2(4) no . . . .Mo(1) S(5) C(9) N(5) -82.0(5) no . . . .Mo(1) S(5) C(9) N(6) 102.5(4) no . . . .O(1) O(1) C(13) O(1) 0.0(4) no 4_565 . . 4_565O(1) O(1) C(13) C(13) 61.1(12) no 4_565 . . 4_565C(13) O(1) O(1) C(13) -37.1(10) no . . 4_565 4_565C(13) O(1) O(1) C(13) 0.0(9) no . . 4_565 .O(1) O(1) C(13) O(1) 0.0(5) no 4_565 . 4_565 4_565O(1) O(1) C(13) C(13) -96.8(15) no 4_565 . 4_565 .C(13) O(1) O(1) C(13) 0.0(9) no 4_565 . 4_565 4_565C(13) O(1) O(1) C(13) 37.1(10) no 4_565 . 4_565 .C(13) O(1) C(13) O(1) 97(2) no . . 4_565 4_565C(13) O(1) C(13) C(13) 0.0(14) no . . 4_565 .C(13) O(1) C(13) O(1) -61.1(17) no 4_565 . . 4_565C(13) O(1) C(13) C(13) 0.0(13) no 4_565 . . 4_565O(2) O(2) O(3) O(2) 0(2) no 10_665 . . 10_665O(2) O(2) O(3) O(3) -50(3) no 10_665 . . 10_665O(3) O(2) O(2) O(3) 41(2) no . . 10_665 10_665O(3) O(2) O(2) O(3) -0.0(12) no . . 10_665 .O(2) O(2) O(3) O(2) -0(2) no 10_665 . 10_665 10_665O(2) O(2) O(3) O(3) 121(3) no 10_665 . 10_665 .O(3) O(2) O(2) O(3) -0.0(12) no 10_665 . 10_665 10_665O(3) O(2) O(2) O(3) -41(2) no 10_665 . 10_665 .

O(3) O(2) O(3) O(2) -121(3) no . . 10_665 10_665O(3) O(2) O(3) O(3) 0.0(17) no . . 10_665 .O(3) O(2) O(3) O(2) 50(3) no 10_665 . . 10_665O(3) O(2) O(3) O(3) 0.0(15) no 10_665 . . 10_665O(2) O(3) O(3) O(2) 20.4(11) no . . 10_665 10_665O(2) O(3) O(3) O(2) 0.0(9) no . . 10_665 .O(2) O(3) O(3) O(2) 0.0(9) no 10_665 . 10_665 10_665O(2) O(3) O(3) O(2) -20.4(11) no 10_665 . 10_665 .C(1) N(1) C(2) C(3) -0.2(6) no . . . .C(2) N(1) C(1) S(3) -177.5(4) no . . . .C(2) N(1) C(1) N(2) -0.1(6) no . . . .C(1) N(1) B(1) N(3) 84.6(7) no . . . .C(1) N(1) B(1) N(5) -38.9(8) no . . . .B(1) N(1) C(1) S(3) 15.2(9) no . . . .B(1) N(1) C(1) N(2) -167.4(5) no . . . .C(2) N(1) B(1) N(3) -81.3(6) no . . . .C(2) N(1) B(1) N(5) 155.2(4) no . . . .B(1) N(1) C(2) C(3) 168.7(4) no . . . .C(1) N(2) C(3) C(2) -0.4(6) no . . . .C(3) N(2) C(1) S(3) 177.9(4) no . . . .C(3) N(2) C(1) N(1) 0.3(6) no . . . .C(4) N(2) C(1) S(3) -5.3(8) no . . . .C(4) N(2) C(1) N(1) 177.1(5) no . . . .C(4) N(2) C(3) C(2) -177.2(5) no . . . .C(5) N(3) C(6) C(7) 0.2(6) no . . . .C(6) N(3) C(5) S(4) 177.5(5) no . . . .C(6) N(3) C(5) N(4) -0.9(6) no . . . .C(5) N(3) B(1) N(1) -26.2(8) no . . . .C(5) N(3) B(1) N(5) 97.1(6) no . . . .B(1) N(3) C(5) S(4) 2.3(9) no . . . .B(1) N(3) C(5) N(4) -176.0(5) no . . . .C(6) N(3) B(1) N(1) 159.2(4) no . . . .C(6) N(3) B(1) N(5) -77.6(6) no . . . .B(1) N(3) C(6) C(7) 176.0(4) no . . . .C(5) N(4) C(7) C(6) -1.1(7) no . . . .C(7) N(4) C(5) S(4) -177.2(5) no . . . .

C(7) N(4) C(5) N(3) 1.2(7) no . . . .C(8) N(4) C(5) S(4) 3.5(10) no . . . .C(8) N(4) C(5) N(3) -178.1(6) no . . . .C(8) N(4) C(7) C(6) 178.2(6) no . . . .C(9) N(5) C(10) C(11) -0.2(6) no . . . .C(10) N(5) C(9) S(5) -176.0(5) no . . . .C(10) N(5) C(9) N(6) 0.1(6) no . . . .C(9) N(5) B(1) N(1) 89.8(7) no . . . .C(9) N(5) B(1) N(3) -34.1(7) no . . . .B(1) N(5) C(9) S(5) 10.9(9) no . . . .B(1) N(5) C(9) N(6) -173.0(5) no . . . .C(10) N(5) B(1) N(1) -82.4(6) no . . . .C(10) N(5) B(1) N(3) 153.6(4) no . . . .B(1) N(5) C(10) C(11) 173.6(4) no . . . .C(9) N(6) C(11) C(10) -0.1(6) no . . . .C(11) N(6) C(9) S(5) 176.3(4) no . . . .C(11) N(6) C(9) N(5) -0.0(6) no . . . .C(12) N(6) C(9) S(5) -7.7(8) no . . . .C(12) N(6) C(9) N(5) 176.1(4) no . . . .C(12) N(6) C(11) C(10) -176.2(4) no . . . .N(1) C(2) C(3) N(2) 0.3(6) no . . . .N(3) C(6) C(7) N(4) 0.6(7) no . . . .N(5) C(10) C(11) N(6) 0.2(6) no . . . .O(1) C(13) C(13) O(1) -70.3(10) no . . 4_565 4_565O(1) C(13) C(13) O(1) 0.0(5) no . . 4_565 .O(1) C(13) C(13) O(1) 0.0(5) no 4_565 . 4_565 4_565O(1) C(13) C(13) O(1) 70.3(10) no 4_565 . 4_565 .

loop__geom_contact_atom_site_label_1_geom_contact_atom_site_label_2_geom_contact_distance_geom_contact_publ_flag_geom_contact_site_symmetry_1_geom_contact_site_symmetry_2S(1) S(3) 3.2374(17) no . 2_555

S(1) S(3) 3.2374(17) no . 3_555S(1) S(5) 3.5198(18) no . 2_555S(1) S(5) 3.5198(18) no . 3_555S(3) S(5) 3.3904(18) no . 3_555S(3) N(5) 3.162(5) no . .S(3) C(4) 3.187(6) no . .S(3) C(9) 3.017(6) no . .S(3) B(1) 3.468(6) no . .S(4) N(1) 3.146(5) no . .S(4) N(2) 3.443(5) no . .S(4) C(1) 2.985(6) no . .S(4) C(8) 3.150(8) no . .S(4) B(1) 3.485(7) no . .S(5) N(3) 3.094(5) no . .S(5) C(4) 3.580(6) no . 2_555S(5) C(5) 3.100(6) no . .S(5) C(12) 3.186(6) no . .S(5) B(1) 3.431(7) no . .N(1) C(5) 3.094(8) no . .N(1) C(9) 3.455(7) no . .N(1) C(10) 3.322(8) no . .N(3) C(1) 3.446(7) no . .N(3) C(2) 3.304(8) no . .N(3) C(9) 3.088(7) no . .N(5) C(1) 3.121(7) no . .N(5) C(5) 3.536(8) no . .N(5) C(6) 3.241(8) no . .C(1) C(5) 3.592(8) no . .Cl(1) O(1) 2.564(11) no . .Cl(1) O(1) 3.101(11) no . 4_565Cl(1) O(1) 3.101(11) no . 10_665Cl(1) O(1) 2.564(11) no . 12_655Cl(1) C(13) 3.421(16) no . 4_565Cl(1) C(13) 3.421(16) no . 10_665Cl(2) O(1) 2.950(18) no . .Cl(2) O(1) 3.551(19) no . 4_565

Cl(2) O(1) 3.551(19) no . 10_665Cl(2) O(1) 2.950(18) no . 12_655S(4) O(6) 3.22(2) no . .O(1) Cl(1) 2.564(11) no . .O(1) Cl(1) 3.101(11) no . 4_565O(1) Cl(2) 2.950(18) no . .O(1) Cl(2) 3.551(19) no . 4_565O(1) O(2) 3.21(2) no . 4_565O(1) O(2) 3.41(2) no . 12_655O(1) C(10) 3.354(12) no . 12_655O(2) O(1) 3.21(2) no . 4_565O(2) O(1) 3.41(2) no . 12_655O(2) O(4) 3.58(2) no . .O(3) O(4) 2.10(3) no . .O(3) O(4) 2.82(3) no . 10_665O(3) O(5) 2.71(5) no . .O(3) O(5) 3.50(5) no . 10_665O(3) C(8) 3.58(3) no . 17_555O(3) C(8) 3.46(3) no . 19_555O(3) C(11) 3.06(3) no . .O(4) O(2) 3.58(2) no . .O(4) O(3) 2.10(3) no . .O(4) O(3) 2.82(3) no . 10_665O(4) O(4) 2.786(13) no . 10_665O(4) O(5) 3.22(4) no . 10_665O(4) O(7) 2.72(2) no . 19_555O(4) C(8) 3.486(13) no . 19_555O(4) C(11) 3.361(11) no . .O(5) O(3) 2.71(5) no . .O(5) O(3) 3.50(5) no . 10_665O(5) O(4) 3.22(4) no . 10_665O(5) O(7) 3.36(4) no . 19_555O(6) S(4) 3.22(2) no . .O(6) O(7) 2.88(3) no . .O(7) O(4) 2.72(2) no . 21_554O(7) O(5) 3.36(4) no . 21_554

O(7) O(6) 2.88(3) no . .O(7) O(7) 2.57(3) no . 5_555O(7) O(7) 2.57(3) no . 8_555O(7) C(8) 3.58(2) no . .N(2) C(6) 3.252(8) no . 19_555N(5) C(3) 3.498(7) no . 18_555N(6) C(3) 3.521(8) no . 18_555C(1) C(6) 3.436(8) no . 19_555C(1) C(7) 3.483(9) no . 19_555C(2) C(9) 3.557(8) no . 23_554C(3) N(5) 3.498(7) no . 23_554C(3) N(6) 3.521(8) no . 23_554C(3) C(9) 3.509(8) no . 23_554C(3) C(10) 3.501(8) no . 23_554C(3) C(11) 3.534(8) no . 23_554C(6) N(2) 3.252(8) no . 21_554C(6) C(1) 3.436(8) no . 21_554C(7) C(1) 3.483(9) no . 21_554C(7) C(13) 3.376(18) no . 15_544C(8) O(3) 3.58(3) no . 20_545C(8) O(3) 3.46(3) no . 21_554C(8) O(4) 3.486(13) no . 21_554C(8) O(7) 3.58(2) no . .C(9) C(2) 3.557(8) no . 18_555C(9) C(3) 3.509(8) no . 18_555C(10) O(1) 3.354(12) no . 12_655C(10) C(3) 3.501(8) no . 18_555C(11) O(3) 3.06(3) no . .C(11) O(4) 3.361(11) no . .C(11) C(3) 3.534(8) no . 18_555C(13) Cl(1) 3.421(16) no . 4_565C(13) C(7) 3.376(18) no . 14_554S(1) H(12B) 2.9716 no . .S(1) H(12B) 2.9716 no . 2_555S(1) H(12B) 2.9716 no . 3_555S(2) H(4C) 2.9292 no . .

S(2) H(8B) 2.8024 no . 3_555S(3) H(4B) 2.8873 no . .S(3) H(4C) 3.3704 no . .S(3) H(12A) 3.3184 no . 3_555S(3) H(12B) 3.4364 no . 3_555S(4) H(8A) 3.0746 no . .S(4) H(8B) 3.0643 no . .S(5) H(4B) 2.8838 no . 2_555S(5) H(4C) 3.3901 no . 2_555S(5) H(12A) 3.0692 no . .S(5) H(12B) 3.1524 no . .N(1) H(3) 3.1656 no . .N(1) H(10) 3.4453 no . .N(2) H(2) 3.1144 no . .N(3) H(2) 3.4404 no . .N(3) H(7) 3.1132 no . .N(4) H(6) 3.1163 no . .N(5) H(6) 3.3031 no . .N(5) H(11) 3.1755 no . .N(6) H(10) 3.1152 no . .C(1) H(1) 3.3671 no . .C(1) H(2) 3.1400 no . .C(1) H(3) 3.1606 no . .C(1) H(4A) 3.2627 no . .C(1) H(4B) 2.6860 no . .C(1) H(4C) 2.8762 no . .C(2) H(1) 2.6649 no . .C(3) H(4A) 2.6140 no . .C(3) H(4B) 3.2351 no . .C(3) H(4C) 3.0232 no . .C(4) H(3) 2.8264 no . .C(5) H(1) 3.3337 no . .C(5) H(6) 3.1269 no . .C(5) H(7) 3.1322 no . .C(5) H(8A) 2.7549 no . .C(5) H(8B) 2.7708 no . .

C(5) H(8C) 3.2673 no . .C(6) H(1) 2.6534 no . .C(7) H(8A) 3.1797 no . .C(7) H(8B) 3.1739 no . .C(7) H(8C) 2.6442 no . .C(8) H(7) 2.8734 no . .C(9) H(1) 3.3488 no . .C(9) H(10) 3.1274 no . .C(9) H(11) 3.1705 no . .C(9) H(12A) 2.7829 no . .C(9) H(12B) 2.7760 no . .C(9) H(12C) 3.2886 no . .C(10) H(1) 2.6919 no . .C(11) H(12A) 3.1661 no . .C(11) H(12B) 3.1264 no . .C(11) H(12C) 2.5975 no . .C(12) H(11) 2.8404 no . .B(1) H(2) 2.7960 no . .B(1) H(6) 2.7579 no . .B(1) H(10) 2.8216 no . .H(1) H(2) 2.5853 no . .H(1) H(6) 2.5901 no . .H(1) H(10) 2.6228 no . .H(2) H(3) 2.4776 no . .H(3) H(4A) 2.5820 no . .H(3) H(4C) 3.2969 no . .H(4C) H(8B) 3.2847 no . 3_555H(6) H(7) 2.4374 no . .H(7) H(8A) 3.5346 no . .H(7) H(8B) 3.5138 no . .H(7) H(8C) 2.6078 no . .H(10) H(11) 2.4898 no . .H(11) H(12A) 3.5139 no . .H(11) H(12B) 3.4729 no . .H(11) H(12C) 2.5580 no . .H(12B) H(12B) 3.4276 no . 2_555

H(12B) H(12B) 3.4276 no . 3_555Cl(1) H(1) 3.5087 no . .Cl(1) H(1) 3.5087 no . 12_655Cl(1) H(3) 3.3771 no . 18_555Cl(1) H(3) 3.3771 no . 21_554Cl(1) H(4A) 2.9723 no . 18_555Cl(1) H(4A) 2.9723 no . 21_554Cl(1) H(10) 3.1322 no . .Cl(1) H(10) 3.1322 no . 12_655Cl(2) H(1) 3.2945 no . .Cl(2) H(1) 3.2945 no . 12_655Cl(2) H(3) 2.9535 no . 18_555Cl(2) H(3) 2.9535 no . 21_554Cl(2) H(4A) 2.7853 no . 18_555Cl(2) H(4A) 2.7853 no . 21_554Cl(2) H(10) 3.1567 no . .Cl(2) H(10) 3.1567 no . 12_655S(4) H(12A) 3.1332 no . 23_554S(4) H(12C) 3.3643 no . 23_554S(5) H(2) 3.0751 no . 18_555O(1) H(1) 3.4184 no . 12_655O(1) H(7) 2.8830 no . 14_554O(1) H(10) 2.4174 no . 12_655O(2) H(8C) 2.8843 no . 17_555O(2) H(8C) 3.2275 no . 19_555O(2) H(10) 3.1373 no . .O(2) H(10) 3.1492 no . 10_665O(2) H(11) 3.0486 no . .O(2) H(11) 3.2104 no . 10_665O(3) H(8B) 3.3011 no . 17_555O(3) H(8B) 3.5281 no . 19_555O(3) H(8C) 2.9622 no . 17_555O(3) H(8C) 2.6524 no . 19_555O(3) H(10) 3.4463 no . .O(3) H(11) 2.2185 no . .O(3) H(11) 3.4303 no . 10_665

O(4) H(8A) 3.2476 no . 19_555O(4) H(8B) 3.5817 no . 19_555O(4) H(8C) 3.0771 no . 19_555O(4) H(11) 2.4543 no . .O(4) H(12C) 3.2446 no . .O(5) H(8B) 3.2615 no . 17_555O(5) H(11) 3.0310 no . .O(5) H(12C) 3.2783 no . .O(6) H(8A) 3.0887 no . .O(6) H(8B) 3.3903 no . .O(6) H(12C) 3.1023 no . 23_554O(7) H(8A) 2.7068 no . .O(7) H(12B) 3.5704 no . 23_554O(7) H(12C) 3.1788 no . 21_554O(7) H(12C) 2.9858 no . 23_554N(1) H(6) 3.5919 no . 19_555N(1) H(7) 3.2318 no . 19_555N(2) H(6) 2.7999 no . 19_555N(3) H(4B) 3.3632 no . 21_554N(3) H(12A) 3.5528 no . 23_554N(4) H(12A) 3.2645 no . 23_554N(5) H(3) 2.7680 no . 18_555N(6) H(3) 3.2515 no . 18_555C(1) H(6) 3.2645 no . 19_555C(1) H(7) 3.3660 no . 19_555C(2) H(4B) 3.5281 no . 21_554C(2) H(6) 3.3756 no . 19_555C(2) H(6) 3.5382 no . 23_554C(3) H(6) 2.8971 no . 19_555C(3) H(6) 3.3816 no . 23_554C(4) H(1) 3.1729 no . 19_555C(4) H(2) 3.5618 no . 19_555C(4) H(6) 3.2656 no . 19_555C(5) H(12A) 2.9691 no . 23_554C(6) H(2) 3.3503 no . 18_555C(6) H(3) 3.4948 no . 18_555

C(6) H(4B) 3.2944 no . 21_554C(7) H(10) 3.4216 no . 21_554C(8) H(11) 3.2859 no . 21_554C(9) H(2) 3.1750 no . 18_555C(9) H(3) 3.0921 no . 18_555C(10) H(3) 2.7367 no . 18_555C(10) H(7) 3.0007 no . 19_555C(10) H(8C) 3.1399 no . 19_555C(11) H(3) 3.0684 no . 18_555C(11) H(8A) 3.5911 no . 19_555C(11) H(8C) 2.8644 no . 19_555C(12) H(8A) 3.3769 no . 18_555C(13) H(1) 3.4040 no . 10_665C(13) H(2) 3.3663 no . 10_665C(13) H(4A) 3.5858 no . 15_554C(13) H(7) 2.6491 no . 14_554C(13) H(7) 3.0841 no . 17_555C(13) H(10) 3.3884 no . 10_665C(13) H(10) 3.2713 no . 12_655B(1) H(3) 3.5539 no . 18_555B(1) H(4B) 3.4389 no . 21_554H(1) Cl(1) 3.5087 no . .H(1) Cl(2) 3.2945 no . .H(1) O(1) 3.4184 no . 12_655H(1) C(4) 3.1729 no . 21_554H(1) C(13) 3.4040 no . 10_665H(1) H(3) 3.4103 no . 18_555H(1) H(4A) 2.7457 no . 21_554H(1) H(4B) 2.7810 no . 21_554H(2) S(5) 3.0751 no . 23_554H(2) C(4) 3.5618 no . 21_554H(2) C(6) 3.3503 no . 23_554H(2) C(9) 3.1750 no . 23_554H(2) C(13) 3.3663 no . 10_665H(2) H(4A) 3.5783 no . 21_554H(2) H(4B) 2.7606 no . 21_554

H(2) H(6) 3.2024 no . 23_554H(2) H(12A) 3.5445 no . 23_554H(3) Cl(1) 3.3771 no . 19_555H(3) Cl(2) 2.9535 no . 19_555H(3) N(5) 2.7680 no . 23_554H(3) N(6) 3.2515 no . 23_554H(3) C(6) 3.4948 no . 23_554H(3) C(9) 3.0921 no . 23_554H(3) C(10) 2.7367 no . 23_554H(3) C(11) 3.0684 no . 23_554H(3) B(1) 3.5539 no . 23_554H(3) H(1) 3.4103 no . 23_554H(3) H(6) 3.1668 no . 19_555H(3) H(6) 2.8998 no . 23_554H(3) H(10) 3.0667 no . 23_554H(3) H(11) 3.5965 no . 23_554H(4A) Cl(1) 2.9723 no . 19_555H(4A) Cl(2) 2.7853 no . 19_555H(4A) C(13) 3.5858 no . 14_454H(4A) H(1) 2.7457 no . 19_555H(4A) H(2) 3.5783 no . 19_555H(4A) H(6) 3.1829 no . 19_555H(4B) N(3) 3.3632 no . 19_555H(4B) C(2) 3.5281 no . 19_555H(4B) C(6) 3.2944 no . 19_555H(4B) B(1) 3.4389 no . 19_555H(4B) H(1) 2.7810 no . 19_555H(4B) H(2) 2.7606 no . 19_555H(4B) H(6) 3.1903 no . 19_555H(6) N(1) 3.5919 no . 21_554H(6) N(2) 2.7999 no . 21_554H(6) C(1) 3.2645 no . 21_554H(6) C(2) 3.5382 no . 18_555H(6) C(2) 3.3756 no . 21_554H(6) C(3) 3.3816 no . 18_555H(6) C(3) 2.8971 no . 21_554

H(6) C(4) 3.2656 no . 21_554H(6) H(2) 3.2024 no . 18_555H(6) H(3) 2.8998 no . 18_555H(6) H(3) 3.1668 no . 21_554H(6) H(4A) 3.1829 no . 21_554H(6) H(4B) 3.1903 no . 21_554H(7) O(1) 2.8830 no . 15_544H(7) N(1) 3.2318 no . 21_554H(7) C(1) 3.3660 no . 21_554H(7) C(10) 3.0007 no . 21_554H(7) C(13) 2.6491 no . 15_544H(7) C(13) 3.0841 no . 20_545H(7) H(10) 2.5870 no . 21_554H(8A) O(4) 3.2476 no . 21_554H(8A) O(6) 3.0887 no . .H(8A) O(7) 2.7068 no . .H(8A) C(11) 3.5911 no . 21_554H(8A) C(12) 3.3769 no . 23_554H(8A) H(11) 3.2541 no . 21_554H(8A) H(12A) 2.9987 no . 23_554H(8A) H(12C) 3.0039 no . 23_554H(8B) O(3) 3.3011 no . 20_545H(8B) O(3) 3.5281 no . 21_554H(8B) O(4) 3.5817 no . 21_554H(8B) O(5) 3.2615 no . 20_545H(8B) O(6) 3.3903 no . .H(8C) O(2) 2.8843 no . 20_545H(8C) O(2) 3.2275 no . 21_554H(8C) O(3) 2.9622 no . 20_545H(8C) O(3) 2.6524 no . 21_554H(8C) O(4) 3.0771 no . 21_554H(8C) C(10) 3.1399 no . 21_554H(8C) C(11) 2.8644 no . 21_554H(8C) H(10) 3.0139 no . 21_554H(8C) H(11) 2.4854 no . 21_554H(10) Cl(1) 3.1322 no . .

H(10) Cl(2) 3.1567 no . .H(10) O(1) 2.4174 no . 12_655H(10) O(2) 3.1373 no . .H(10) O(2) 3.1492 no . 10_665H(10) O(3) 3.4463 no . .H(10) C(7) 3.4216 no . 19_555H(10) C(13) 3.3884 no . 10_665H(10) C(13) 3.2713 no . 12_655H(10) H(3) 3.0667 no . 18_555H(10) H(7) 2.5870 no . 19_555H(10) H(8C) 3.0139 no . 19_555H(11) O(2) 3.0486 no . .H(11) O(2) 3.2104 no . 10_665H(11) O(3) 2.2185 no . .H(11) O(3) 3.4303 no . 10_665H(11) O(4) 2.4543 no . .H(11) O(5) 3.0310 no . .H(11) C(8) 3.2859 no . 19_555H(11) H(3) 3.5965 no . 18_555H(11) H(8A) 3.2541 no . 19_555H(11) H(8C) 2.4854 no . 19_555H(12A) S(4) 3.1332 no . 18_555H(12A) N(3) 3.5528 no . 18_555H(12A) N(4) 3.2645 no . 18_555H(12A) C(5) 2.9691 no . 18_555H(12A) H(2) 3.5445 no . 18_555H(12A) H(8A) 2.9987 no . 18_555H(12B) O(7) 3.5704 no . 18_555H(12C) S(4) 3.3643 no . 18_555H(12C) O(4) 3.2446 no . .H(12C) O(5) 3.2783 no . .H(12C) O(6) 3.1023 no . 18_555H(12C) O(7) 2.9858 no . 18_555H(12C) O(7) 3.1788 no . 19_555H(12C) H(8A) 3.0039 no . 18_555

#==============================================================================

#==============================================================================# Additional structures and associated data_? identifiers# should be added at this point if there is more than one # structure analysis in the CIF.

loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 265 15 ' ' 2 0.500 0.500 0.500 265 15 ' '_platon_squeeze_details ?

#==============================================================================data_CCDC994352

#==============================================================================# CHEMICAL DATA


#==============================================================================# CRYSTAL DATA_symmetry_cell_setting cubic_symmetry_space_group_name_H-M 'I 2 3'_symmetry_space_group_name_Hall 'I 2 2 3'_symmetry_Int_Tables_number 197loop__symmetry_equiv_pos_site_id_symmetry_equiv_pos_as_xyz1 '+X,+Y,+Z'2 '+Y,+Z,+X'3 '+Z,+X,+Y'4 '+X,-Y,-Z'5 '+Y,-Z,-X'6 '+Z,-X,-Y'7 '-Y,+Z,-X'8 '-Z,+X,-Y'9 '-Z,-X,+Y'10 '-X,-Y,+Z'11 '-Y,-Z,+X'12 '-X,+Y,-Z'13 '1/2+X,1/2+Y,1/2+Z'14 '1/2+Y,1/2+Z,1/2+X'15 '1/2+Z,1/2+X,1/2+Y'16 '1/2+X,1/2-Y,1/2-Z'17 '1/2+Y,1/2-Z,1/2-X'18 '1/2+Z,1/2-X,1/2-Y'19 '1/2-Y,1/2+Z,1/2-X'20 '1/2-Z,1/2+X,1/2-Y'21 '1/2-Z,1/2-X,1/2+Y'22 '1/2-X,1/2-Y,1/2+Z'23 '1/2-Y,1/2-Z,1/2+X'24 '1/2-X,1/2+Y,1/2-Z'#------------------------------------------------------------------------------_cell_length_a 24.4174(4)

_cell_length_b 24.4174(4)_cell_length_c 24.4174(4)_cell_angle_alpha 90.0000_cell_angle_beta 90.0000_cell_angle_gamma 90.0000_cell_volume 14558.0(5)_cell_formula_units_Z 8_cell_measurement_reflns_used 47751_cell_measurement_theta_min 3.12_cell_measurement_theta_max 27.16_cell_measurement_temperature 93#------------------------------------------------------------------------------_exptl_crystal_description unknown_exptl_crystal_colour unknown_exptl_crystal_size_max 0.200_exptl_crystal_size_mid 0.200_exptl_crystal_size_min 0.100_exptl_crystal_density_diffrn 1.514_exptl_crystal_density_meas ?_exptl_crystal_density_method 'not measured'_exptl_crystal_F_000 6736.00_exptl_absorpt_coefficient_mu 0.970_exptl_absorpt_correction_type multi-scan_exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)'_exptl_absorpt_correction_T_min 0.536_exptl_absorpt_correction_T_max 0.908


_diffrn_ambient_temperature 93_diffrn_radiation_type 'Mo K\a'_diffrn_radiation_wavelength 0.71075_diffrn_measurement_device_type 'Rigaku R-AXIS IV'_diffrn_measurement_method \w

_diffrn_detector_area_resol_mean 10.000_diffrn_reflns_number 54276_diffrn_reflns_av_R_equivalents 0.0724_diffrn_reflns_theta_max 26.71_diffrn_reflns_theta_min 3.12_diffrn_reflns_theta_full 26.71_diffrn_measured_fraction_theta_max 0.997_diffrn_measured_fraction_theta_full 0.997_diffrn_reflns_limit_h_min -30_diffrn_reflns_limit_h_max 29_diffrn_reflns_limit_k_min -29_diffrn_reflns_limit_k_max 29_diffrn_reflns_limit_l_min -30_diffrn_reflns_limit_l_max 28_diffrn_standards_number 0_diffrn_standards_interval_count ._diffrn_standards_decay_% ?

#==============================================================================# REFINEMENT DATA

_refine_special_details; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).;_reflns_number_total 5177_reflns_number_gt 4984_reflns_threshold_expression F^2^>2.0\s(F^2^)_refine_ls_structure_factor_coef Fsqd_refine_ls_R_factor_gt 0.0476_refine_ls_wR_factor_ref 0.1283_refine_ls_number_restraints 0

_refine_ls_hydrogen_treatment constr_refine_ls_number_reflns 5177_refine_ls_number_parameters 262_refine_ls_goodness_of_fit_ref 1.100_refine_ls_weighting_scheme calc_refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0746P)^2^+61.2888P] where P=(Fo^2^+2Fc^2^)/3'_atom_sites_solution_hydrogens geom_atom_sites_solution_primary direct_atom_sites_solution_secondary difmap_refine_ls_shift/su_max 0.003_refine_diff_density_max 1.10_refine_diff_density_min -1.30_refine_ls_extinction_method none_refine_ls_extinction_coef ?_refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2405 Friedel Pairs'_refine_ls_abs_structure_Flack 0.00(5)

loop__atom_type_symbol_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source 'H' 'H' 0.0000 0.0000 ;International Tables for Crystallography(1992, Vol. C, Table 6.1.1.4); 'O' 'O' 0.0106 0.0060 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);

'N' 'N' 0.0061 0.0033 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Mo' 'Mo' -1.6832 0.6857 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Cl' 'Cl' 0.1484 0.1585 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'S' 'S' 0.1246 0.1234 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'C' 'C' 0.0033 0.0016 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'B' 'B' 0.0013 0.0007 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);


loop_

_atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy_atom_site_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_group Mo(1) Mo 0.758757(16) 0.758268(16) 0.839747(15) 0.01919(12) Uani 1 24 d . . . Cl(1) Cl 0.5 0.5798(2) 1.0 0.0353(10) Uani 0.5 12 d . . . Cl(2) Cl 0.5 0.6080(8) 1.0 0.037(3) Uani 0.17 12 d . . . S(1) S 0.74498(4) 0.74498(4) 0.74498(4) 0.0176(3) Uani 1 8 d . . . S(2) S 0.85195(5) 0.75153(5) 0.85151(5) 0.0227(3) Uani 1 24 d . . . S(3) S 0.73988(5) 0.65686(5) 0.84396(5) 0.0210(2) Uani 1 24 d . . . S(4) S 0.76609(6) 0.75231(5) 0.94585(5) 0.0280(3) Uani 1 24 d . . . S(5) S 0.65327(5) 0.76530(5) 0.85486(5) 0.0238(2) Uani 1 24 d . . . O(1) O 0.4220(4) 0.5182(4) 1.0272(4) 0.070(2) Uiso 0.6666 24 d . . . O(2) O 0.4895(8) 0.5106(8) 0.8609(7) 0.064(5) Uiso 0.3333 24 d . . . O(3) O 0.4971(10) 0.4762(10) 0.8047(10) 0.031(5) Uiso 0.1666 24 d . . . O(4) O 0.4773(4) 0.4466(4) 0.7241(4) 0.070(2) Uiso 0.6666 24 d . . . O(5) O 0.8377(12) 0.8898(12) 1.0755(11) 0.044(6) Uiso 0.1666 24 d . . . O(6) O 0.9187(12) 0.7892(12) 0.9815(12) 0.044(6) Uiso 0.1666 24 d . . . O(7) O 0.8651(12) 0.8453(12) 0.9539(12) 0.045(6) Uiso 0.1666 24 d . . . N(1) N 0.70809(17) 0.63731(18) 0.95185(17) 0.0232(8) Uani 1 24 d . . . N(2) N 0.79264(18) 0.61420(19) 0.93311(18) 0.0252(9) Uani 1 24 d . . . N(3) N 0.6583(2) 0.72657(19) 0.97499(17) 0.0291(9) Uani 1 24 d . . . N(4) N 0.6839(2) 0.8097(2) 0.9937(2) 0.0425(13) Uani 1 24 d . . . N(5) N 0.62235(17) 0.66510(17) 0.89859(18) 0.0241(8) Uani 1 24 d . . . N(6) N 0.59737(18) 0.67792(17) 0.81310(18) 0.0231(9) Uani 1 24 d . . . C(1) C 0.7463(2) 0.63680(19) 0.9115(2) 0.0239(10) Uani 1 24 d . . .

C(2) C 0.7317(2) 0.6150(2) 0.9992(2) 0.0281(11) Uani 1 24 d . . . C(3) C 0.7841(2) 0.6010(2) 0.9871(2) 0.0271(11) Uani 1 24 d . . . C(4) C 0.8447(2) 0.6079(2) 0.9043(2) 0.0286(11) Uani 1 24 d . . . C(5) C 0.7010(3) 0.7626(2) 0.9721(2) 0.0321(12) Uani 1 24 d . . . C(6) C 0.6138(3) 0.7536(3) 0.9977(2) 0.0379(13) Uani 1 24 d . . . C(7) C 0.6296(3) 0.8053(3) 1.0092(3) 0.0513(19) Uani 1 24 d . . . C(8) C 0.7179(4) 0.8588(3) 1.0001(4) 0.063(2) Uani 1 24 d . . . C(9) C 0.6250(2) 0.7009(2) 0.8561(2) 0.0263(10) Uani 1 24 d . . . C(10) C 0.5929(2) 0.6198(2) 0.8812(2) 0.0264(11) Uani 1 24 d . . . C(11) C 0.5776(2) 0.6274(2) 0.8288(2) 0.0290(11) Uani 1 24 d . . . C(12) C 0.5925(2) 0.7019(2) 0.7588(2) 0.0296(11) Uani 1 24 d . . . C(14) C 0.3778(5) 0.5098(6) 0.9874(6) 0.068(4) Uiso 0.6666 24 d . . . B(1) B 0.6517(2) 0.6664(3) 0.9544(2) 0.0261(11) Uani 1 24 d . . . H(1) H 0.6283 0.64637 0.98135 0.0314 Uiso 1 24 calc R . . H(2) H 0.71408 0.61042 1.03362 0.0337 Uiso 1 24 calc R . . H(3) H 0.80996 0.58507 1.01142 0.0326 Uiso 1 24 calc R . . H(4A) H 0.86661 0.57957 0.92236 0.0343 Uiso 1 24 calc R . . H(4B) H 0.86459 0.6427 0.90486 0.0343 Uiso 1 24 calc R . . H(4C) H 0.83764 0.59711 0.86625 0.0343 Uiso 1 24 calc R . . H(6) H 0.57858 0.73837 1.00412 0.0454 Uiso 1 24 calc R . . H(7) H 0.60763 0.83334 1.0248 0.0616 Uiso 1 24 calc R . . H(8A) H 0.73066 0.87103 0.9641 0.0757 Uiso 1 24 calc R . . H(8B) H 0.74955 0.85017 1.02329 0.0757 Uiso 1 24 calc R . . H(8C) H 0.69631 0.88792 1.0173 0.0757 Uiso 1 24 calc R . . H(10) H 0.58483 0.58847 0.90284 0.0317 Uiso 1 24 calc R . . H(11) H 0.55707 0.6027 0.80678 0.0348 Uiso 1 24 calc R . . H(12A) H 0.62642 0.69571 0.73836 0.0355 Uiso 1 24 calc R . . H(12B) H 0.58581 0.74131 0.76217 0.0355 Uiso 1 24 calc R . . H(12C) H 0.56181 0.68474 0.73938 0.0355 Uiso 1 24 calc R . .

loop__atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33

_atom_site_aniso_U_12_atom_site_aniso_U_13_atom_site_aniso_U_23 Mo(1) 0.0207(2) 0.0188(2) 0.01810(19) -0.00014(15) 0.00042(14) -0.00071(14) Cl(1) 0.030(2) 0.032(2) 0.045(2) 0.0000 -0.0005(17) 0.0000 Cl(2) 0.034(7) 0.042(8) 0.034(6) 0.0000 -0.007(5) 0.0000 S(1) 0.0176(4) 0.0176(4) 0.0176(4) 0.0002(4) 0.0002(4) 0.0002(4) S(2) 0.0225(5) 0.0272(6) 0.0185(5) 0.0002(5) -0.0037(4) -0.0011(5) S(3) 0.0216(5) 0.0220(5) 0.0193(5) -0.0000(5) 0.0000(5) 0.0004(4) S(4) 0.0342(6) 0.0295(7) 0.0204(5) -0.0064(5) 0.0003(5) -0.0023(5) S(5) 0.0251(6) 0.0225(6) 0.0238(6) 0.0003(5) 0.0038(5) 0.0017(5) N(1) 0.025(2) 0.022(2) 0.023(2) -0.0033(17) 0.0010(16) 0.0001(17) N(2) 0.027(2) 0.027(2) 0.022(2) -0.0037(18) -0.0015(17) 0.0026(17) N(3) 0.035(2) 0.033(2) 0.019(2) -0.001(2) 0.0041(18) -0.0009(17) N(4) 0.062(3) 0.027(2) 0.038(3) -0.011(2) 0.022(3) -0.016(2) N(5) 0.025(2) 0.022(2) 0.025(2) -0.0004(17) 0.0015(17) 0.0006(17) N(6) 0.024(2) 0.021(2) 0.025(2) -0.0018(16) 0.0019(17) 0.0019(16) C(1) 0.027(3) 0.016(2) 0.029(2) -0.0013(19) -0.005(2) -0.0036(18) C(2) 0.038(3) 0.033(3) 0.013(2) -0.006(2) -0.001(2) 0.0024(19) C(3) 0.034(3) 0.029(3) 0.018(2) -0.002(2) -0.005(2) 0.006(2) C(4) 0.026(3) 0.033(3) 0.027(3) 0.004(2) 0.000(2) 0.005(2) C(5) 0.042(3) 0.030(3) 0.024(3) -0.008(2) 0.006(2) -0.003(2) C(6) 0.045(3) 0.043(3) 0.026(2) -0.001(3) 0.012(2) -0.003(3) C(7) 0.068(5) 0.037(3) 0.049(4) -0.001(3) 0.032(4) -0.011(3) C(8) 0.089(6) 0.038(4) 0.062(5) -0.026(4) 0.039(4) -0.025(4) C(9) 0.024(2) 0.028(3) 0.027(2) 0.007(2) -0.002(2) 0.001(2) C(10) 0.026(2) 0.025(2) 0.029(3) -0.005(2) 0.003(2) 0.004(2) C(11) 0.027(3) 0.032(3) 0.028(3) -0.000(2) -0.001(2) 0.002(2) C(12) 0.022(2) 0.037(3) 0.029(3) 0.000(2) -0.001(2) 0.001(2) B(1) 0.025(3) 0.028(3) 0.025(3) -0.001(2) 0.004(2) -0.003(2)

#==============================================================================_computing_data_collection 'RAPID AUTO (Rigaku, ????)'_computing_cell_refinement 'RAPID AUTO'

_computing_data_reduction 'RAPID AUTO'_computing_structure_solution 'SIR2004 (Burla, et al., 2005)'_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'_computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)'_computing_molecular_graphics 'CrystalStructure 4.1'



loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_publ_flag_geom_bond_site_symmetry_1_geom_bond_site_symmetry_2Mo(1) Mo(1) 2.8052(5) yes . 2_555Mo(1) Mo(1) 2.8052(5) yes . 3_555Mo(1) S(1) 2.3607(10) yes . .Mo(1) S(2) 2.2995(13) yes . .Mo(1) S(2) 2.3029(13) yes . 2_555Mo(1) S(3) 2.5208(13) yes . .Mo(1) S(4) 2.6010(13) yes . .Mo(1) S(5) 2.6077(13) yes . .S(3) C(1) 1.728(5) yes . .S(4) C(5) 1.731(6) yes . .S(5) C(9) 1.717(5) yes . .O(1) O(1) 1.598(14) yes . 4_567O(1) C(14) 1.467(17) yes . .O(1) C(14) 1.327(17) yes . 4_567

O(2) O(2) 0.73(3) yes . 10_665O(2) O(3) 1.62(3) yes . .O(2) O(3) 1.45(3) yes . 10_665O(3) O(3) 1.17(3) yes . 10_665O(4) O(6) 1.26(3) yes . 20_646N(1) C(1) 1.356(6) yes . .N(1) C(2) 1.402(7) yes . .N(1) B(1) 1.552(7) yes . .N(2) C(1) 1.365(7) yes . .N(2) C(3) 1.374(7) yes . .N(2) C(4) 1.460(7) yes . .N(3) C(5) 1.366(8) yes . .N(3) C(6) 1.387(8) yes . .N(3) B(1) 1.561(8) yes . .N(4) C(5) 1.334(8) yes . .N(4) C(7) 1.381(10) yes . .N(4) C(8) 1.467(9) yes . .N(5) C(9) 1.359(7) yes . .N(5) C(10) 1.386(7) yes . .N(5) B(1) 1.539(7) yes . .N(6) C(9) 1.368(7) yes . .N(6) C(11) 1.379(7) yes . .N(6) C(12) 1.453(7) yes . .C(2) C(3) 1.357(8) yes . .C(6) C(7) 1.351(9) yes . .C(10) C(11) 1.348(8) yes . .C(14) C(14) 0.78(2) yes . 4_567C(2) H(2) 0.950 no . .C(3) H(3) 0.950 no . .C(4) H(4A) 0.980 no . .C(4) H(4B) 0.980 no . .C(4) H(4C) 0.980 no . .C(6) H(6) 0.950 no . .C(7) H(7) 0.950 no . .C(8) H(8A) 0.980 no . .C(8) H(8B) 0.980 no . .

C(8) H(8C) 0.980 no . .C(10) H(10) 0.950 no . .C(11) H(11) 0.950 no . .C(12) H(12A) 0.980 no . .C(12) H(12B) 0.980 no . .C(12) H(12C) 0.980 no . .B(1) H(1) 1.000 no . .

loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3_geom_angle_geom_angle_publ_flag_geom_angle_site_symmetry_1_geom_angle_site_symmetry_2_geom_angle_site_symmetry_3Mo(1) Mo(1) Mo(1) 60.000(14) yes 2_555 . 3_555Mo(1) Mo(1) S(1) 53.55(3) yes 2_555 . .Mo(1) Mo(1) S(2) 98.22(3) yes 2_555 . .Mo(1) Mo(1) S(2) 52.39(3) yes 2_555 . 2_555Mo(1) Mo(1) S(3) 136.44(3) yes 2_555 . .Mo(1) Mo(1) S(4) 137.92(3) yes 2_555 . .Mo(1) Mo(1) S(5) 92.80(3) yes 2_555 . .Mo(1) Mo(1) S(1) 53.55(3) yes 3_555 . .Mo(1) Mo(1) S(2) 52.50(3) yes 3_555 . .Mo(1) Mo(1) S(2) 98.14(3) yes 3_555 . 2_555Mo(1) Mo(1) S(3) 99.32(3) yes 3_555 . .Mo(1) Mo(1) S(4) 131.16(4) yes 3_555 . .Mo(1) Mo(1) S(5) 142.79(3) yes 3_555 . .S(1) Mo(1) S(2) 104.69(4) yes . . .S(1) Mo(1) S(2) 104.58(4) yes . . 2_555S(1) Mo(1) S(3) 83.05(4) yes . . .S(1) Mo(1) S(4) 168.09(4) yes . . .S(1) Mo(1) S(5) 90.40(4) yes . . .S(2) Mo(1) S(2) 97.49(5) yes . . 2_555

S(2) Mo(1) S(3) 96.06(4) yes . . .S(2) Mo(1) S(4) 78.67(5) yes . . .S(2) Mo(1) S(5) 164.69(4) yes . . .S(2) Mo(1) S(3) 162.14(4) yes 2_555 . .S(2) Mo(1) S(4) 86.08(4) yes 2_555 . .S(2) Mo(1) S(5) 80.85(4) yes 2_555 . .S(3) Mo(1) S(4) 85.24(4) yes . . .S(3) Mo(1) S(5) 83.01(4) yes . . .S(4) Mo(1) S(5) 86.03(4) yes . . .Mo(1) S(1) Mo(1) 72.90(3) yes . . 2_555Mo(1) S(1) Mo(1) 72.90(3) yes . . 3_555Mo(1) S(1) Mo(1) 72.90(3) yes 2_555 . 3_555Mo(1) S(2) Mo(1) 75.11(4) yes . . 3_555Mo(1) S(3) C(1) 107.51(17) yes . . .Mo(1) S(4) C(5) 107.29(19) yes . . .Mo(1) S(5) C(9) 109.79(18) yes . . .O(1) O(1) C(14) 51.1(7) yes 4_567 . .O(1) O(1) C(14) 59.3(8) yes 4_567 . 4_567C(14) O(1) C(14) 31.8(9) yes . . 4_567O(2) O(2) O(3) 63(2) yes 10_665 . .O(2) O(2) O(3) 90(2) yes 10_665 . 10_665O(3) O(2) O(3) 44.4(13) yes . . 10_665O(2) O(3) O(2) 26.6(11) yes . . 10_665O(2) O(3) O(3) 59.9(17) yes . . 10_665O(2) O(3) O(3) 75.6(19) yes 10_665 . 10_665C(1) N(1) C(2) 108.2(4) yes . . .C(1) N(1) B(1) 130.0(4) yes . . .C(2) N(1) B(1) 120.7(4) yes . . .C(1) N(2) C(3) 109.8(4) yes . . .C(1) N(2) C(4) 125.3(4) yes . . .C(3) N(2) C(4) 124.8(4) yes . . .C(5) N(3) C(6) 108.3(5) yes . . .C(5) N(3) B(1) 132.0(5) yes . . .C(6) N(3) B(1) 119.6(5) yes . . .C(5) N(4) C(7) 110.0(5) yes . . .C(5) N(4) C(8) 124.7(6) yes . . .

C(7) N(4) C(8) 125.3(6) yes . . .C(9) N(5) C(10) 107.8(4) yes . . .C(9) N(5) B(1) 129.8(4) yes . . .C(10) N(5) B(1) 121.9(4) yes . . .C(9) N(6) C(11) 109.1(4) yes . . .C(9) N(6) C(12) 125.1(4) yes . . .C(11) N(6) C(12) 125.7(4) yes . . .S(3) C(1) N(1) 128.9(4) yes . . .S(3) C(1) N(2) 123.9(4) yes . . .N(1) C(1) N(2) 107.1(4) yes . . .N(1) C(2) C(3) 107.8(4) yes . . .N(2) C(3) C(2) 107.1(5) yes . . .S(4) C(5) N(3) 128.8(4) yes . . .S(4) C(5) N(4) 124.1(5) yes . . .N(3) C(5) N(4) 107.2(5) yes . . .N(3) C(6) C(7) 107.7(6) yes . . .N(4) C(7) C(6) 106.9(6) yes . . .S(5) C(9) N(5) 128.4(4) yes . . .S(5) C(9) N(6) 124.1(4) yes . . .N(5) C(9) N(6) 107.3(4) yes . . .N(5) C(10) C(11) 109.0(5) yes . . .N(6) C(11) C(10) 106.8(5) yes . . .O(1) C(14) O(1) 69.6(8) yes . . 4_567O(1) C(14) C(14) 64.2(14) yes . . 4_567O(1) C(14) C(14) 84.0(16) yes 4_567 . 4_567N(1) B(1) N(3) 110.5(4) yes . . .N(1) B(1) N(5) 111.6(4) yes . . .N(3) B(1) N(5) 110.8(4) yes . . .N(1) C(2) H(2) 126.117 no . . .C(3) C(2) H(2) 126.092 no . . .N(2) C(3) H(3) 126.477 no . . .C(2) C(3) H(3) 126.470 no . . .N(2) C(4) H(4A) 109.451 no . . .N(2) C(4) H(4B) 109.471 no . . .N(2) C(4) H(4C) 109.469 no . . .H(4A) C(4) H(4B) 109.483 no . . .

H(4A) C(4) H(4C) 109.467 no . . .H(4B) C(4) H(4C) 109.486 no . . .N(3) C(6) H(6) 126.170 no . . .C(7) C(6) H(6) 126.175 no . . .N(4) C(7) H(7) 126.557 no . . .C(6) C(7) H(7) 126.554 no . . .N(4) C(8) H(8A) 109.472 no . . .N(4) C(8) H(8B) 109.475 no . . .N(4) C(8) H(8C) 109.471 no . . .H(8A) C(8) H(8B) 109.473 no . . .H(8A) C(8) H(8C) 109.474 no . . .H(8B) C(8) H(8C) 109.463 no . . .N(5) C(10) H(10) 125.515 no . . .C(11) C(10) H(10) 125.527 no . . .N(6) C(11) H(11) 126.583 no . . .C(10) C(11) H(11) 126.590 no . . .N(6) C(12) H(12A) 109.468 no . . .N(6) C(12) H(12B) 109.463 no . . .N(6) C(12) H(12C) 109.466 no . . .H(12A) C(12) H(12B) 109.469 no . . .H(12A) C(12) H(12C) 109.481 no . . .H(12B) C(12) H(12C) 109.480 no . . .N(1) B(1) H(1) 107.923 no . . .N(3) B(1) H(1) 107.925 no . . .N(5) B(1) H(1) 107.918 no . . .

loop__geom_torsion_atom_site_label_1_geom_torsion_atom_site_label_2_geom_torsion_atom_site_label_3_geom_torsion_atom_site_label_4_geom_torsion_geom_torsion_publ_flag_geom_torsion_site_symmetry_1_geom_torsion_site_symmetry_2_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4Mo(1) Mo(1) Mo(1) Mo(1) 0.0 no 2_555 . 3_555 2_555Mo(1) Mo(1) Mo(1) S(1) -64.757(12) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) S(2) 37.474(13) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(2) 130.627(16) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) S(3) -70.39(2) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(4) 119.64(3) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(5) -153.186(16) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) Mo(1) 0.0 no 3_555 . 2_555 3_555Mo(1) Mo(1) Mo(1) S(1) 64.757(12) no 3_555 . 2_555 .Mo(1) Mo(1) Mo(1) S(2) -130.627(16) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(2) -37.399(13) no 3_555 . 2_555 3_555Mo(1) Mo(1) Mo(1) S(3) 138.866(17) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(4) -129.31(2) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(5) 48.16(3) no 3_555 . 2_555 2_555Mo(1) Mo(1) S(1) Mo(1) 0.0 no 2_555 . . 2_555Mo(1) Mo(1) S(1) Mo(1) 76.87(2) no 2_555 . . 3_555S(1) Mo(1) Mo(1) Mo(1) -64.76(3) no . . 2_555 3_555S(1) Mo(1) Mo(1) S(1) -0.00(3) no . . 2_555 .S(1) Mo(1) Mo(1) S(2) 164.62(3) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(2) -102.16(3) no . . 2_555 3_555S(1) Mo(1) Mo(1) S(3) 74.11(3) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(4) 165.93(4) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(5) -16.60(4) no . . 2_555 2_555Mo(1) Mo(1) S(2) Mo(1) -41.61(3) no 2_555 . . 3_555S(2) Mo(1) Mo(1) Mo(1) 37.47(3) no . . 2_555 3_555S(2) Mo(1) Mo(1) S(1) 102.23(3) no . . 2_555 .S(2) Mo(1) Mo(1) S(2) -93.15(3) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(2) 0.07(3) no . . 2_555 3_555S(2) Mo(1) Mo(1) S(3) 176.34(3) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(4) -91.84(4) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(5) 85.63(4) no . . 2_555 2_555Mo(1) Mo(1) S(2) Mo(1) -0.000(10) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) Mo(1) 130.63(4) no 2_555 . 2_555 3_555S(2) Mo(1) Mo(1) S(1) -164.62(4) no 2_555 . 2_555 .S(2) Mo(1) Mo(1) S(2) -0.00(4) no 2_555 . 2_555 2_555

S(2) Mo(1) Mo(1) S(2) 93.23(4) no 2_555 . 2_555 3_555S(2) Mo(1) Mo(1) S(3) -90.51(4) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(4) 1.32(4) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(5) 178.79(5) no 2_555 . 2_555 2_555Mo(1) Mo(1) S(3) C(1) -177.27(3) no 2_555 . . .S(3) Mo(1) Mo(1) Mo(1) -70.39(5) no . . 2_555 3_555S(3) Mo(1) Mo(1) S(1) -5.63(5) no . . 2_555 .S(3) Mo(1) Mo(1) S(2) 158.98(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(2) -107.79(5) no . . 2_555 3_555S(3) Mo(1) Mo(1) S(3) 68.48(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(4) 160.30(4) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(5) -22.23(6) no . . 2_555 2_555Mo(1) Mo(1) S(4) C(5) 84.04(7) no 2_555 . . .S(4) Mo(1) Mo(1) Mo(1) 119.64(5) no . . 2_555 3_555S(4) Mo(1) Mo(1) S(1) -175.60(6) no . . 2_555 .S(4) Mo(1) Mo(1) S(2) -10.99(5) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(2) 82.24(5) no . . 2_555 3_555S(4) Mo(1) Mo(1) S(3) -101.49(5) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(4) -9.67(6) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(5) 167.80(5) no . . 2_555 2_555Mo(1) Mo(1) S(5) C(9) 133.19(5) no 2_555 . . .S(5) Mo(1) Mo(1) Mo(1) -153.19(3) no . . 2_555 3_555S(5) Mo(1) Mo(1) S(1) -88.43(3) no . . 2_555 .S(5) Mo(1) Mo(1) S(2) 76.19(3) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(2) 169.41(3) no . . 2_555 3_555S(5) Mo(1) Mo(1) S(3) -14.32(3) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(4) 77.50(3) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(5) -105.02(4) no . . 2_555 2_555Mo(1) Mo(1) S(1) Mo(1) -76.87(2) no 3_555 . . 2_555Mo(1) Mo(1) S(1) Mo(1) -0.0 no 3_555 . . 3_555S(1) Mo(1) Mo(1) Mo(1) 64.76(3) no . . 3_555 2_555S(1) Mo(1) Mo(1) S(1) -0.00(3) no . . 3_555 .S(1) Mo(1) Mo(1) S(2) 102.23(3) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(2) -164.62(3) no . . 3_555 .S(1) Mo(1) Mo(1) S(3) -5.63(4) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(4) -175.60(4) no . . 3_555 3_555

S(1) Mo(1) Mo(1) S(5) -88.43(3) no . . 3_555 3_555Mo(1) Mo(1) S(2) Mo(1) 0.000(10) no 3_555 . . 3_555S(2) Mo(1) Mo(1) Mo(1) -130.63(4) no . . 3_555 2_555S(2) Mo(1) Mo(1) S(1) 164.62(4) no . . 3_555 .S(2) Mo(1) Mo(1) S(2) -93.15(4) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(2) -0.00(4) no . . 3_555 .S(2) Mo(1) Mo(1) S(3) 158.98(5) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(4) -10.99(4) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(5) 76.19(4) no . . 3_555 3_555Mo(1) Mo(1) S(2) Mo(1) 41.60(3) no 3_555 . 2_555 2_555S(2) Mo(1) Mo(1) Mo(1) -37.40(3) no 2_555 . 3_555 2_555S(2) Mo(1) Mo(1) S(1) -102.16(3) no 2_555 . 3_555 .S(2) Mo(1) Mo(1) S(2) 0.07(3) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(2) 93.23(3) no 2_555 . 3_555 .S(2) Mo(1) Mo(1) S(3) -107.79(4) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(4) 82.24(4) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(5) 169.41(3) no 2_555 . 3_555 3_555Mo(1) Mo(1) S(3) C(1) 126.97(5) no 3_555 . . .S(3) Mo(1) Mo(1) Mo(1) 138.87(3) no . . 3_555 2_555S(3) Mo(1) Mo(1) S(1) 74.11(3) no . . 3_555 .S(3) Mo(1) Mo(1) S(2) 176.34(3) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(2) -90.51(3) no . . 3_555 .S(3) Mo(1) Mo(1) S(3) 68.48(4) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(4) -101.49(4) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(5) -14.32(3) no . . 3_555 3_555Mo(1) Mo(1) S(4) C(5) 172.73(3) no 3_555 . . .S(4) Mo(1) Mo(1) Mo(1) -129.31(4) no . . 3_555 2_555S(4) Mo(1) Mo(1) S(1) 165.93(4) no . . 3_555 .S(4) Mo(1) Mo(1) S(2) -91.84(4) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(2) 1.32(4) no . . 3_555 .S(4) Mo(1) Mo(1) S(3) 160.30(4) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(4) -9.67(5) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(5) 77.50(4) no . . 3_555 3_555Mo(1) Mo(1) S(5) C(9) 92.95(7) no 3_555 . . .S(5) Mo(1) Mo(1) Mo(1) 48.16(5) no . . 3_555 2_555S(5) Mo(1) Mo(1) S(1) -16.60(5) no . . 3_555 .

S(5) Mo(1) Mo(1) S(2) 85.63(5) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(2) 178.79(5) no . . 3_555 .S(5) Mo(1) Mo(1) S(3) -22.23(6) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(4) 167.80(5) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(5) -105.02(5) no . . 3_555 3_555S(1) Mo(1) S(2) Mo(1) 12.74(4) no . . . 3_555S(2) Mo(1) S(1) Mo(1) -89.43(4) no . . . 2_555S(2) Mo(1) S(1) Mo(1) -12.57(4) no . . . 3_555S(1) Mo(1) S(2) Mo(1) -12.74(4) no . . 2_555 2_555S(2) Mo(1) S(1) Mo(1) 12.54(4) no 2_555 . . 2_555S(2) Mo(1) S(1) Mo(1) 89.41(4) no 2_555 . . 3_555S(1) Mo(1) S(3) C(1) 178.17(6) no . . . .S(3) Mo(1) S(1) Mo(1) 176.09(4) no . . . 2_555S(3) Mo(1) S(1) Mo(1) -107.04(3) no . . . 3_555S(1) Mo(1) S(5) C(9) 79.67(6) no . . . .S(5) Mo(1) S(1) Mo(1) 93.19(3) no . . . 2_555S(5) Mo(1) S(1) Mo(1) 170.05(3) no . . . 3_555S(2) Mo(1) S(2) Mo(1) 94.63(4) no . . 2_555 2_555S(2) Mo(1) S(2) Mo(1) -94.54(4) no 2_555 . . 3_555S(2) Mo(1) S(3) C(1) 74.05(6) no . . . .S(3) Mo(1) S(2) Mo(1) 97.12(4) no . . . 3_555S(2) Mo(1) S(4) C(5) 173.79(6) no . . . .S(4) Mo(1) S(2) Mo(1) -178.99(4) no . . . 3_555S(2) Mo(1) S(4) C(5) 75.34(6) no 2_555 . . .S(4) Mo(1) S(2) Mo(1) 172.64(4) no . . 2_555 2_555S(2) Mo(1) S(5) C(9) -175.62(7) no 2_555 . . .S(5) Mo(1) S(2) Mo(1) -100.76(4) no . . 2_555 2_555S(3) Mo(1) S(4) C(5) -89.04(6) no . . . .S(4) Mo(1) S(3) C(1) -4.00(6) no . . . .S(3) Mo(1) S(5) C(9) -3.27(6) no . . . .S(5) Mo(1) S(3) C(1) -90.57(6) no . . . .S(4) Mo(1) S(5) C(9) -88.95(6) no . . . .S(5) Mo(1) S(4) C(5) -5.74(6) no . . . .Mo(1) S(3) C(1) N(1) 86.7(4) no . . . .Mo(1) S(3) C(1) N(2) -96.8(3) no . . . .Mo(1) S(4) C(5) N(3) 78.3(5) no . . . .

Mo(1) S(4) C(5) N(4) -101.5(4) no . . . .Mo(1) S(5) C(9) N(5) 82.5(4) no . . . .Mo(1) S(5) C(9) N(6) -102.0(4) no . . . .O(1) O(1) C(14) O(1) -0.0(4) no 4_567 . . 4_567O(1) O(1) C(14) C(14) 93.3(12) no 4_567 . . 4_567C(14) O(1) O(1) C(14) -37.7(8) no . . 4_567 4_567C(14) O(1) O(1) C(14) -0.0(7) no . . 4_567 .O(1) O(1) C(14) O(1) -0.0(4) no 4_567 . 4_567 4_567O(1) O(1) C(14) C(14) -64.6(10) no 4_567 . 4_567 .C(14) O(1) O(1) C(14) 0.0(7) no 4_567 . 4_567 4_567C(14) O(1) O(1) C(14) 37.7(8) no 4_567 . 4_567 .C(14) O(1) C(14) O(1) 64.6(14) no . . 4_567 4_567C(14) O(1) C(14) C(14) 0.0(11) no . . 4_567 .C(14) O(1) C(14) O(1) -93.3(16) no 4_567 . . 4_567C(14) O(1) C(14) C(14) 0.0(12) no 4_567 . . 4_567O(2) O(2) O(3) O(2) 0.0(16) no 10_665 . . 10_665O(2) O(2) O(3) O(3) -121(3) no 10_665 . . 10_665O(3) O(2) O(2) O(3) 36.9(14) no . . 10_665 10_665O(3) O(2) O(2) O(3) 0.0(9) no . . 10_665 .O(2) O(2) O(3) O(2) 0.0(15) no 10_665 . 10_665 10_665O(2) O(2) O(3) O(3) 50(2) no 10_665 . 10_665 .O(3) O(2) O(2) O(3) -0.0(9) no 10_665 . 10_665 10_665O(3) O(2) O(2) O(3) -36.9(14) no 10_665 . 10_665 .O(3) O(2) O(3) O(2) -50(2) no . . 10_665 10_665O(3) O(2) O(3) O(3) -0.0(13) no . . 10_665 .O(3) O(2) O(3) O(2) 121(2) no 10_665 . . 10_665O(3) O(2) O(3) O(3) -0.0(14) no 10_665 . . 10_665O(2) O(3) O(3) O(2) 23.4(10) no . . 10_665 10_665O(2) O(3) O(3) O(2) 0.0(8) no . . 10_665 .O(2) O(3) O(3) O(2) 0.0(8) no 10_665 . 10_665 10_665O(2) O(3) O(3) O(2) -23.4(10) no 10_665 . 10_665 .C(1) N(1) C(2) C(3) -0.1(5) no . . . .C(2) N(1) C(1) S(3) 177.5(4) no . . . .C(2) N(1) C(1) N(2) 0.5(5) no . . . .C(1) N(1) B(1) N(3) -85.6(6) no . . . .C(1) N(1) B(1) N(5) 38.1(7) no . . . .

B(1) N(1) C(1) S(3) -14.4(8) no . . . .B(1) N(1) C(1) N(2) 168.6(4) no . . . .C(2) N(1) B(1) N(3) 81.3(5) no . . . .C(2) N(1) B(1) N(5) -155.0(4) no . . . .B(1) N(1) C(2) C(3) -169.6(4) no . . . .C(1) N(2) C(3) C(2) 0.6(6) no . . . .C(3) N(2) C(1) S(3) -177.9(4) no . . . .C(3) N(2) C(1) N(1) -0.7(5) no . . . .C(4) N(2) C(1) S(3) 5.5(7) no . . . .C(4) N(2) C(1) N(1) -177.3(4) no . . . .C(4) N(2) C(3) C(2) 177.3(4) no . . . .C(5) N(3) C(6) C(7) -0.8(6) no . . . .C(6) N(3) C(5) S(4) -178.2(4) no . . . .C(6) N(3) C(5) N(4) 1.7(6) no . . . .C(5) N(3) B(1) N(1) 27.2(7) no . . . .C(5) N(3) B(1) N(5) -97.1(6) no . . . .B(1) N(3) C(5) S(4) -3.1(9) no . . . .B(1) N(3) C(5) N(4) 176.7(4) no . . . .C(6) N(3) B(1) N(1) -158.2(4) no . . . .C(6) N(3) B(1) N(5) 77.5(6) no . . . .B(1) N(3) C(6) C(7) -176.6(4) no . . . .C(5) N(4) C(7) C(6) 1.5(7) no . . . .C(7) N(4) C(5) S(4) 177.9(5) no . . . .C(7) N(4) C(5) N(3) -1.9(7) no . . . .C(8) N(4) C(5) S(4) -2.2(9) no . . . .C(8) N(4) C(5) N(3) 177.9(6) no . . . .C(8) N(4) C(7) C(6) -178.4(6) no . . . .C(9) N(5) C(10) C(11) -0.0(5) no . . . .C(10) N(5) C(9) S(5) 176.3(4) no . . . .C(10) N(5) C(9) N(6) 0.2(5) no . . . .C(9) N(5) B(1) N(1) -88.9(6) no . . . .C(9) N(5) B(1) N(3) 34.8(7) no . . . .B(1) N(5) C(9) S(5) -12.0(8) no . . . .B(1) N(5) C(9) N(6) 171.9(4) no . . . .C(10) N(5) B(1) N(1) 81.8(5) no . . . .C(10) N(5) B(1) N(3) -154.5(4) no . . . .

B(1) N(5) C(10) C(11) -172.5(4) no . . . .C(9) N(6) C(11) C(10) 0.4(5) no . . . .C(11) N(6) C(9) S(5) -176.7(4) no . . . .C(11) N(6) C(9) N(5) -0.4(5) no . . . .C(12) N(6) C(9) S(5) 6.5(7) no . . . .C(12) N(6) C(9) N(5) -177.2(4) no . . . .C(12) N(6) C(11) C(10) 177.2(4) no . . . .N(1) C(2) C(3) N(2) -0.3(6) no . . . .N(3) C(6) C(7) N(4) -0.4(7) no . . . .N(5) C(10) C(11) N(6) -0.2(6) no . . . .O(1) C(14) C(14) O(1) -70.2(8) no . . 4_567 4_567O(1) C(14) C(14) O(1) -0.0(4) no . . 4_567 .O(1) C(14) C(14) O(1) -0.0(4) no 4_567 . 4_567 4_567O(1) C(14) C(14) O(1) 70.2(8) no 4_567 . 4_567 .

loop__geom_contact_atom_site_label_1_geom_contact_atom_site_label_2_geom_contact_distance_geom_contact_publ_flag_geom_contact_site_symmetry_1_geom_contact_site_symmetry_2S(1) S(3) 3.2383(16) no . 2_555S(1) S(3) 3.2383(16) no . 3_555S(1) S(5) 3.5298(16) no . 2_555S(1) S(5) 3.5298(16) no . 3_555S(3) S(5) 3.4028(17) no . 3_555S(3) N(5) 3.171(4) no . .S(3) N(6) 3.597(5) no . .S(3) C(4) 3.185(6) no . .S(3) C(9) 3.017(5) no . .S(3) B(1) 3.458(6) no . .S(4) N(1) 3.148(5) no . .S(4) N(2) 3.448(5) no . .S(4) C(1) 2.982(5) no . .S(4) C(8) 3.146(8) no . .

S(4) B(1) 3.499(6) no . .S(5) N(3) 3.084(4) no . .S(5) C(4) 3.578(6) no . 2_555S(5) C(5) 3.091(6) no . .S(5) C(12) 3.178(6) no . .S(5) B(1) 3.425(6) no . .N(1) C(5) 3.103(7) no . .N(1) C(9) 3.463(7) no . .N(1) C(10) 3.326(7) no . .N(3) C(1) 3.437(7) no . .N(3) C(2) 3.314(7) no . .N(3) C(8) 3.594(9) no . .N(3) C(9) 3.080(7) no . .N(5) C(1) 3.120(7) no . .N(5) C(5) 3.546(7) no . .N(5) C(6) 3.251(7) no . .C(1) C(5) 3.583(7) no . .C(10) C(12) 3.599(8) no . .Cl(1) O(1) 2.515(10) no . .Cl(1) O(1) 3.129(10) no . 4_567Cl(1) O(1) 3.129(10) no . 10_665Cl(1) O(1) 2.515(10) no . 12_657Cl(1) C(14) 3.453(14) no . .Cl(1) C(14) 3.453(14) no . 12_657Cl(2) O(1) 2.978(17) no . .Cl(2) O(1) 2.978(17) no . 12_657S(2) O(7) 3.41(3) no . .S(4) O(7) 3.32(3) no . .O(1) Cl(1) 2.515(10) no . .O(1) Cl(1) 3.129(10) no . 4_567O(1) Cl(2) 2.978(17) no . .O(1) O(2) 3.27(2) no . 4_567O(1) O(2) 3.49(2) no . 12_657O(1) C(10) 3.359(11) no . 12_657O(2) O(1) 3.27(2) no . 4_567O(2) O(1) 3.49(2) no . 12_657

O(2) O(4) 3.594(19) no . 10_665O(3) O(4) 2.15(3) no . .O(3) O(4) 2.80(3) no . 10_665O(3) O(6) 3.46(4) no . 18_466O(3) O(6) 2.74(4) no . 20_646O(3) C(8) 3.47(3) no . 17_466O(3) C(11) 3.17(2) no . 10_665O(4) O(2) 3.594(19) no . 10_665O(4) O(3) 2.15(3) no . .O(4) O(3) 2.80(3) no . 10_665O(4) O(4) 2.834(13) no . 10_665O(4) O(5) 2.67(3) no . 17_466O(4) O(6) 3.31(3) no . 18_466O(4) O(7) 3.11(3) no . 20_646O(4) C(8) 3.474(12) no . 17_466O(4) C(11) 3.404(11) no . 10_665O(5) O(4) 2.67(3) no . 20_656O(5) O(5) 2.61(4) no . 5_577O(5) O(5) 2.61(4) no . 8_757O(5) O(6) 3.36(4) no . 5_577O(5) O(7) 3.23(4) no . .O(5) C(8) 3.54(3) no . .O(6) O(3) 2.74(4) no . 17_566O(6) O(3) 3.46(4) no . 23_665O(6) O(4) 3.31(3) no . 23_665O(6) O(5) 3.36(4) no . 8_757O(6) O(7) 2.01(4) no . .O(7) S(2) 3.41(3) no . .O(7) S(4) 3.32(3) no . .O(7) O(4) 3.11(3) no . 17_566O(7) O(5) 3.23(4) no . .O(7) O(6) 2.01(4) no . .O(7) O(7) 3.46(4) no . 2_555O(7) O(7) 3.46(4) no . 3_555N(2) C(6) 3.267(8) no . 19_646N(5) C(3) 3.527(7) no . 18_466

N(6) C(3) 3.537(7) no . 18_466C(1) C(6) 3.452(7) no . 19_646C(1) C(7) 3.509(9) no . 19_646C(2) C(9) 3.557(7) no . 23_665C(3) N(5) 3.527(7) no . 23_665C(3) N(6) 3.537(7) no . 23_665C(3) C(9) 3.546(7) no . 23_665C(3) C(10) 3.517(7) no . 23_665C(3) C(11) 3.535(8) no . 23_665C(6) N(2) 3.267(8) no . 21_665C(6) C(1) 3.452(7) no . 21_665C(7) C(1) 3.509(9) no . 21_665C(7) C(14) 3.393(16) no . 20_656C(8) O(3) 3.47(3) no . 20_656C(8) O(4) 3.474(12) no . 20_656C(8) O(5) 3.54(3) no . .C(9) C(2) 3.557(7) no . 18_466C(9) C(3) 3.546(7) no . 18_466C(10) O(1) 3.359(11) no . 12_657C(10) C(3) 3.517(7) no . 18_466C(11) O(3) 3.17(2) no . 10_665C(11) O(4) 3.404(11) no . 10_665C(11) C(3) 3.535(8) no . 18_466C(14) Cl(1) 3.453(14) no . .C(14) C(7) 3.393(16) no . 17_466S(1) H(12A) 3.1391 no . .S(1) H(12A) 3.1391 no . 2_555S(1) H(12A) 3.1391 no . 3_555S(2) H(4B) 2.9755 no . .S(2) H(8A) 2.8259 no . 3_555S(3) H(4B) 3.4064 no . .S(3) H(4C) 2.8500 no . .S(3) H(12B) 3.0965 no . 3_555S(4) H(8A) 3.0578 no . .S(4) H(8B) 3.0738 no . .S(5) H(4B) 3.4257 no . 2_555

S(5) H(4C) 2.8519 no . 2_555S(5) H(12A) 3.3777 no . .S(5) H(12B) 2.8598 no . .N(1) H(3) 3.1512 no . .N(1) H(10) 3.4515 no . .N(2) H(2) 3.1163 no . .N(3) H(2) 3.4561 no . .N(3) H(7) 3.1320 no . .N(4) H(6) 3.1159 no . .N(5) H(6) 3.3140 no . .N(5) H(11) 3.1445 no . .N(6) H(10) 3.1090 no . .C(1) H(1) 3.3555 no . .C(1) H(2) 3.1498 no . .C(1) H(3) 3.1566 no . .C(1) H(4A) 3.2645 no . .C(1) H(4B) 2.8972 no . .C(1) H(4C) 2.6718 no . .C(2) H(1) 2.6735 no . .C(3) H(4A) 2.6144 no . .C(3) H(4B) 2.9893 no . .C(3) H(4C) 3.2295 no . .C(4) H(3) 2.8059 no . .C(5) H(1) 3.3552 no . .C(5) H(6) 3.1469 no . .C(5) H(7) 3.1377 no . .C(5) H(8A) 2.7520 no . .C(5) H(8B) 2.7461 no . .C(5) H(8C) 3.2557 no . .C(6) H(1) 2.6712 no . .C(7) H(8A) 3.1418 no . .C(7) H(8B) 3.1455 no . .C(7) H(8C) 2.5998 no . .C(8) H(7) 2.8286 no . .C(9) H(1) 3.3374 no . .C(9) H(10) 3.1314 no . .

C(9) H(11) 3.1548 no . .C(9) H(12A) 2.8769 no . .C(9) H(12B) 2.6735 no . .C(9) H(12C) 3.2645 no . .C(10) H(1) 2.6726 no . .C(11) H(12A) 3.0127 no . .C(11) H(12B) 3.2280 no . .C(11) H(12C) 2.6214 no . .C(12) H(11) 2.8250 no . .B(1) H(2) 2.8179 no . .B(1) H(6) 2.7831 no . .B(1) H(10) 2.8052 no . .H(1) H(2) 2.6051 no . .H(1) H(6) 2.6133 no . .H(1) H(10) 2.6077 no . .H(2) H(3) 2.4815 no . .H(3) H(4A) 2.5808 no . .H(3) H(4B) 3.2449 no . .H(4B) H(8A) 3.3465 no . 3_555H(4C) H(12B) 3.5748 no . 3_555H(6) H(7) 2.4770 no . .H(7) H(8A) 3.4739 no . .H(7) H(8B) 3.4898 no . .H(7) H(8C) 2.5492 no . .H(10) H(11) 2.4661 no . .H(11) H(12A) 3.2888 no . .H(11) H(12C) 2.5951 no . .H(12A) H(12A) 3.3790 no . 2_555H(12A) H(12A) 3.3790 no . 3_555Cl(1) H(1) 3.5586 no . .Cl(1) H(1) 3.5586 no . 12_657Cl(1) H(3) 3.4115 no . 18_466Cl(1) H(3) 3.4115 no . 21_665Cl(1) H(4A) 3.0135 no . 18_466Cl(1) H(4A) 3.0135 no . 21_665Cl(1) H(10) 3.1565 no . .

Cl(1) H(10) 3.1565 no . 12_657Cl(2) H(1) 3.3014 no . .Cl(2) H(1) 3.3014 no . 12_657Cl(2) H(3) 2.8992 no . 18_466Cl(2) H(3) 2.8992 no . 21_665Cl(2) H(4A) 2.7844 no . 18_466Cl(2) H(4A) 2.7844 no . 21_665Cl(2) H(10) 3.1853 no . .Cl(2) H(10) 3.1853 no . 12_657S(4) H(12B) 3.4405 no . 23_665S(4) H(12C) 3.0822 no . 23_665S(5) H(2) 3.0835 no . 18_466O(1) H(1) 3.3683 no . 12_657O(1) H(7) 2.9282 no . 14_445O(1) H(10) 2.4268 no . 12_657O(2) H(8C) 2.9282 no . 17_466O(2) H(8C) 3.3066 no . 19_646O(2) H(10) 3.1747 no . .O(2) H(10) 3.1926 no . 10_665O(2) H(11) 3.0868 no . .O(2) H(11) 3.2701 no . 10_665O(3) H(8A) 3.5150 no . 17_466O(3) H(8A) 3.3455 no . 19_646O(3) H(8C) 2.6720 no . 17_466O(3) H(8C) 2.9806 no . 19_646O(3) H(10) 3.4989 no . 10_665O(3) H(11) 3.4186 no . .O(3) H(11) 2.3377 no . 10_665O(4) H(8A) 3.5650 no . 17_466O(4) H(8B) 3.2544 no . 17_466O(4) H(8C) 3.0524 no . 17_466O(4) H(11) 2.4957 no . 10_665O(4) H(12C) 3.3667 no . 10_665O(5) H(8B) 2.6812 no . .O(5) H(12A) 3.4954 no . 21_665O(5) H(12A) 3.4634 no . 23_665

O(5) H(12C) 3.4718 no . 21_665O(5) H(12C) 3.2176 no . 23_665O(6) H(8A) 3.2482 no . 3_555O(6) H(11) 3.0284 no . 23_665O(6) H(12C) 3.2731 no . 23_665O(7) H(8A) 3.3527 no . .O(7) H(8B) 3.2939 no . .O(7) H(12C) 3.5634 no . 23_665N(1) H(6) 3.5830 no . 19_646N(1) H(7) 3.2680 no . 19_646N(2) H(6) 2.8070 no . 19_646N(3) H(4C) 3.4221 no . 21_665N(4) H(12B) 3.3879 no . 23_665N(5) H(3) 2.8048 no . 18_466N(5) H(7) 3.5958 no . 19_646N(6) H(2) 3.5867 no . 18_466N(6) H(3) 3.2672 no . 18_466C(1) H(6) 3.2703 no . 19_646C(1) H(7) 3.3876 no . 19_646C(2) H(4C) 3.5733 no . 21_665C(2) H(6) 3.3867 no . 19_646C(2) H(6) 3.5703 no . 23_665C(3) H(6) 2.9101 no . 19_646C(3) H(6) 3.4460 no . 23_665C(4) H(1) 3.1978 no . 19_646C(4) H(2) 3.5836 no . 19_646C(4) H(6) 3.2716 no . 19_646C(5) H(12B) 3.1717 no . 23_665C(5) H(12C) 3.5471 no . 23_665C(6) H(2) 3.3812 no . 18_466C(6) H(3) 3.5700 no . 18_466C(6) H(4C) 3.3293 no . 21_665C(7) H(10) 3.4020 no . 21_665C(8) H(11) 3.2952 no . 21_665C(9) H(2) 3.1565 no . 18_466C(9) H(3) 3.1360 no . 18_466

C(10) H(3) 2.7527 no . 18_466C(10) H(7) 2.9492 no . 19_646C(10) H(8C) 3.1731 no . 19_646C(11) H(3) 3.0620 no . 18_466C(11) H(8C) 2.8830 no . 19_646C(12) H(8B) 3.3678 no . 18_466C(14) H(1) 3.4246 no . 12_657C(14) H(2) 3.3671 no . 12_657C(14) H(7) 3.1505 no . 14_445C(14) H(7) 2.6981 no . 17_466C(14) H(10) 3.2945 no . 10_665C(14) H(10) 3.4209 no . 12_657B(1) H(4C) 3.5146 no . 21_665H(1) Cl(1) 3.5586 no . .H(1) Cl(2) 3.3014 no . .H(1) O(1) 3.3683 no . 12_657H(1) C(4) 3.1978 no . 21_665H(1) C(14) 3.4246 no . 12_657H(1) H(3) 3.4514 no . 18_466H(1) H(4A) 2.7170 no . 21_665H(1) H(4C) 2.8565 no . 21_665H(2) S(5) 3.0835 no . 23_665H(2) N(6) 3.5867 no . 23_665H(2) C(4) 3.5836 no . 21_665H(2) C(6) 3.3812 no . 23_665H(2) C(9) 3.1565 no . 23_665H(2) C(14) 3.3671 no . 12_657H(2) H(4A) 3.5598 no . 21_665H(2) H(4C) 2.8034 no . 21_665H(2) H(6) 3.2211 no . 23_665H(2) H(12B) 3.5340 no . 23_665H(3) Cl(1) 3.4115 no . 19_646H(3) Cl(2) 2.8992 no . 19_646H(3) N(5) 2.8048 no . 23_665H(3) N(6) 3.2672 no . 23_665H(3) C(6) 3.5700 no . 23_665

H(3) C(9) 3.1360 no . 23_665H(3) C(10) 2.7527 no . 23_665H(3) C(11) 3.0620 no . 23_665H(3) H(1) 3.4514 no . 23_665H(3) H(6) 3.1826 no . 19_646H(3) H(6) 2.9706 no . 23_665H(3) H(10) 3.0742 no . 23_665H(3) H(11) 3.5727 no . 23_665H(4A) Cl(1) 3.0135 no . 19_646H(4A) Cl(2) 2.7844 no . 19_646H(4A) H(1) 2.7170 no . 19_646H(4A) H(2) 3.5598 no . 19_646H(4A) H(6) 3.1568 no . 19_646H(4C) N(3) 3.4220 no . 19_646H(4C) C(2) 3.5733 no . 19_646H(4C) C(6) 3.3293 no . 19_646H(4C) B(1) 3.5146 no . 19_646H(4C) H(1) 2.8565 no . 19_646H(4C) H(2) 2.8034 no . 19_646H(4C) H(6) 3.2272 no . 19_646H(6) N(1) 3.5830 no . 21_665H(6) N(2) 2.8070 no . 21_665H(6) C(1) 3.2703 no . 21_665H(6) C(2) 3.5703 no . 18_466H(6) C(2) 3.3867 no . 21_665H(6) C(3) 3.4460 no . 18_466H(6) C(3) 2.9101 no . 21_665H(6) C(4) 3.2716 no . 21_665H(6) H(2) 3.2211 no . 18_466H(6) H(3) 2.9706 no . 18_466H(6) H(3) 3.1826 no . 21_665H(6) H(4A) 3.1568 no . 21_665H(6) H(4C) 3.2272 no . 21_665H(7) O(1) 2.9282 no . 15_455H(7) N(1) 3.2680 no . 21_665H(7) N(5) 3.5958 no . 21_665

H(7) C(1) 3.3876 no . 21_665H(7) C(10) 2.9492 no . 21_665H(7) C(14) 3.1505 no . 15_455H(7) C(14) 2.6981 no . 20_656H(7) H(10) 2.5445 no . 21_665H(8A) O(3) 3.5150 no . 20_656H(8A) O(3) 3.3455 no . 21_665H(8A) O(4) 3.5650 no . 20_656H(8A) O(6) 3.2482 no . 2_555H(8A) O(7) 3.3527 no . .H(8B) O(4) 3.2544 no . 20_656H(8B) O(5) 2.6812 no . .H(8B) O(7) 3.2939 no . .H(8B) C(12) 3.3678 no . 23_665H(8B) H(11) 3.2835 no . 21_665H(8B) H(12A) 3.5778 no . 23_665H(8B) H(12B) 3.1472 no . 23_665H(8B) H(12C) 2.8706 no . 23_665H(8C) O(2) 2.9282 no . 20_656H(8C) O(2) 3.3066 no . 21_665H(8C) O(3) 2.6720 no . 20_656H(8C) O(3) 2.9806 no . 21_665H(8C) O(4) 3.0524 no . 20_656H(8C) C(10) 3.1731 no . 21_665H(8C) C(11) 2.8830 no . 21_665H(8C) H(10) 3.0535 no . 21_665H(8C) H(11) 2.4816 no . 21_665H(10) Cl(1) 3.1565 no . .H(10) Cl(2) 3.1853 no . .H(10) O(1) 2.4268 no . 12_657H(10) O(2) 3.1747 no . .H(10) O(2) 3.1926 no . 10_665H(10) O(3) 3.4989 no . 10_665H(10) C(7) 3.4020 no . 19_646H(10) C(14) 3.2945 no . 10_665H(10) C(14) 3.4209 no . 12_657

H(10) H(3) 3.0742 no . 18_466H(10) H(7) 2.5445 no . 19_646H(10) H(8C) 3.0535 no . 19_646H(11) O(2) 3.0868 no . .H(11) O(2) 3.2701 no . 10_665H(11) O(3) 3.4186 no . .H(11) O(3) 2.3377 no . 10_665H(11) O(4) 2.4957 no . 10_665H(11) O(6) 3.0284 no . 18_466H(11) C(8) 3.2952 no . 19_646H(11) H(3) 3.5727 no . 18_466H(11) H(8B) 3.2835 no . 19_646H(11) H(8C) 2.4816 no . 19_646H(12A) O(5) 3.4634 no . 18_466H(12A) O(5) 3.4954 no . 19_646H(12A) H(8B) 3.5778 no . 18_466H(12B) S(4) 3.4405 no . 18_466H(12B) N(4) 3.3879 no . 18_466H(12B) C(5) 3.1717 no . 18_466H(12B) H(2) 3.5340 no . 18_466H(12B) H(8B) 3.1472 no . 18_466H(12C) S(4) 3.0822 no . 18_466H(12C) O(4) 3.3667 no . 10_665H(12C) O(5) 3.2176 no . 18_466H(12C) O(5) 3.4718 no . 19_646H(12C) O(6) 3.2731 no . 18_466H(12C) O(7) 3.5634 no . 18_466H(12C) C(5) 3.5471 no . 18_466H(12C) H(8B) 2.8706 no . 18_466

#==============================================================================

#==============================================================================# Additional structures and associated data_? identifiers

# should be added at this point if there is more than one # structure analysis in the CIF.


#==============================================================================data_CCDC994382

#==============================================================================# CHEMICAL DATA

_chemical_formula_sum 'C40 H64 B3 F Mo3 N18 O4 P6 S13'_chemical_formula_moiety 'C40 H64 B3 F Mo3 N18 O4 P6 S13'_chemical_formula_weight 1802.93_chemical_melting_point ?

#==============================================================================# CRYSTAL DATA_symmetry_cell_setting monoclinic_symmetry_space_group_name_H-M 'P 1 21/n 1'_symmetry_space_group_name_Hall '-P 2yn'_symmetry_Int_Tables_number 14

loop__symmetry_equiv_pos_site_id_symmetry_equiv_pos_as_xyz1 '+X,+Y,+Z'2 '1/2-X,1/2+Y,1/2-Z'3 '-X,-Y,-Z'4 '1/2+X,1/2-Y,1/2+Z'#------------------------------------------------------------------------------_cell_length_a 22.499(5)_cell_length_b 13.293(3)_cell_length_c 23.047(5)_cell_angle_alpha 90.0000_cell_angle_beta 111.444(5)_cell_angle_gamma 90.0000_cell_volume 6416(3)_cell_formula_units_Z 4_cell_measurement_reflns_used 11407_cell_measurement_theta_min 3.06_cell_measurement_theta_max 25.91_cell_measurement_temperature 93#------------------------------------------------------------------------------_exptl_crystal_description unknown_exptl_crystal_colour unknown_exptl_crystal_size_max 0.100_exptl_crystal_size_mid 0.100_exptl_crystal_size_min 0.100_exptl_crystal_density_diffrn 1.866_exptl_crystal_density_meas ?_exptl_crystal_density_method 'not measured'_exptl_crystal_F_000 3640.00_exptl_absorpt_coefficient_mu 1.210_exptl_absorpt_correction_type multi-scan_exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)'_exptl_absorpt_correction_T_min 0.610_exptl_absorpt_correction_T_max 0.886


_diffrn_ambient_temperature 93_diffrn_radiation_type 'Mo K\a'_diffrn_radiation_wavelength 0.71075_diffrn_measurement_device_type 'Rigaku R-AXIS IV'_diffrn_measurement_method \w_diffrn_detector_area_resol_mean 10.000_diffrn_reflns_number 45961_diffrn_reflns_av_R_equivalents 0.0419_diffrn_reflns_theta_max 26.50_diffrn_reflns_theta_full 26.50_diffrn_measured_fraction_theta_max 0.985_diffrn_measured_fraction_theta_full 0.985_diffrn_reflns_limit_h_min -28_diffrn_reflns_limit_h_max 28_diffrn_reflns_limit_k_min -16_diffrn_reflns_limit_k_max 15_diffrn_reflns_limit_l_min -28_diffrn_reflns_limit_l_max 28_diffrn_standards_number 0_diffrn_standards_interval_count ._diffrn_standards_decay_% ?

#==============================================================================# REFINEMENT DATA

_refine_special_details; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).

;_reflns_number_total 13097_reflns_number_gt 10429_reflns_threshold_expression F^2^>2.0\s(F^2^)_refine_ls_structure_factor_coef Fsqd_refine_ls_R_factor_gt 0.0622_refine_ls_wR_factor_ref 0.2306_refine_ls_number_restraints 0_refine_ls_hydrogen_treatment constr_refine_ls_number_reflns 13095_refine_ls_number_parameters 793_refine_ls_goodness_of_fit_ref 1.168_refine_ls_weighting_scheme calc_refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1238P)^2^+55.8280P] where P=(Fo^2^+2Fc^2^)/3'_atom_sites_solution_hydrogens geom_atom_sites_solution_primary direct_atom_sites_solution_secondary difmap_refine_ls_shift/su_max 0.000_refine_diff_density_max 1.680_refine_diff_density_min -3.220_refine_ls_extinction_method none_refine_ls_extinction_coef ?

loop__atom_type_symbol_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source 'C' 'C' 0.0033 0.0016 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);

'H' 'H' 0.0000 0.0000 ;International Tables for Crystallography(1992, Vol. C, Table 6.1.1.4); 'Mo' 'Mo' -1.6832 0.6857 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'S' 'S' 0.1246 0.1234 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'F' 'F' 0.0171 0.0103 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'P' 'P' 0.1023 0.0942 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'O' 'O' 0.0106 0.0060 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'B' 'B' 0.0013 0.0007 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'N' 'N' 0.0061 0.0033

;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);


loop__atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy_atom_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_group Mo(1) Mo 0.25035(3) 0.12464(4) 0.56559(3) 0.01499(16) Uani 1.0 4 d . . . Mo(2) Mo 0.35675(3) 0.23194(4) 0.56939(3) 0.01445(16) Uani 1.0 4 d . . . Mo(3) Mo 0.28540(3) 0.12351(4) 0.46222(3) 0.01371(16) Uani 1.0 4 d . . . S(1) S 0.25013(8) 0.26119(13) 0.50241(8) 0.0149(4) Uani 1.0 4 d . . . S(2) S 0.26265(8) -0.00997(13) 0.51109(8) 0.0170(4) Uani 1.0 4 d . . . S(3) S 0.34988(9) 0.12420(13) 0.64319(8) 0.0178(4) Uani 1.0 4 d . . . S(4) S 0.39361(8) 0.12228(13) 0.51535(8) 0.0165(4) Uani 1.0 4 d . . . S(5) S 0.12840(9) 0.09791(14) 0.49900(9) 0.0188(4) Uani 1.0 4 d . . . S(6) S 0.23695(9) -0.00640(14) 0.64092(9) 0.0204(4) Uani 1.0 4 d . . . S(7) S 0.20761(9) 0.24918(14) 0.62177(9) 0.0190(4) Uani 1.0 4 d . . . S(8) S 0.34732(9) 0.36110(13) 0.64861(9) 0.0193(4) Uani 1.0 4 d . . . S(9) S 0.47821(9) 0.23347(13) 0.63810(9) 0.0192(4) Uani 1.0 4 d . . . S(10) S 0.37725(9) 0.38368(13) 0.51661(9) 0.0180(4) Uani 1.0 4 d . . .

S(11) S 0.31256(9) 0.23852(13) 0.38481(8) 0.0172(4) Uani 1.0 4 d . . . S(12) S 0.30583(8) -0.02016(13) 0.39830(8) 0.0171(4) Uani 1.0 4 d . . . S(13) S 0.17476(9) 0.12922(13) 0.37741(9) 0.0176(4) Uani 1.0 4 d . . . P(1) P 0.40921(11) 0.10716(16) 0.11950(10) 0.0249(5) Uani 1.0 4 d . . . F(1) F 0.3606(3) 0.0330(5) 0.0706(3) 0.0431(14) Uani 1.0 4 d . . . F(2) F 0.3986(3) 0.1862(4) 0.0652(3) 0.0376(13) Uani 1.0 4 d . . . F(3) F 0.3526(3) 0.1564(5) 0.1339(3) 0.0442(15) Uani 1.0 4 d . . . F(4) F 0.4198(3) 0.0294(4) 0.1748(3) 0.0415(14) Uani 1.0 4 d . . . F(5) F 0.4667(3) 0.0593(5) 0.1058(3) 0.0435(14) Uani 1.0 4 d . . . F(6) F 0.4579(3) 0.1820(5) 0.1686(3) 0.0483(15) Uani 1.0 4 d . . . O(1) O 0.3736(4) 0.1116(6) 0.8802(4) 0.053(2) Uani 1.0 4 d . . . O(2) O 0.6520(4) 0.2261(5) 0.5359(4) 0.0414(16) Uani 1.0 4 d . . . O(3) O 0.5666(4) 0.1645(5) 0.4160(4) 0.0407(16) Uani 1.0 4 d . . . O(4) O 0.6678(5) 0.0191(8) 0.2145(4) 0.070(3) Uani 1.0 4 d . . . N(1) N 0.0704(4) 0.1650(5) 0.5767(4) 0.0253(15) Uani 1.0 4 d . . . N(2) N 0.0647(4) 0.2666(5) 0.5020(4) 0.0231(14) Uani 1.0 4 d . . . N(3) N 0.1066(3) -0.0125(5) 0.6079(3) 0.0228(14) Uani 1.0 4 d . . . N(4) N 0.1457(4) -0.1374(5) 0.5764(4) 0.0259(15) Uani 1.0 4 d . . . N(5) N 0.1509(4) 0.1306(5) 0.6846(4) 0.0243(14) Uani 1.0 4 d . . . N(6) N 0.2401(4) 0.2009(6) 0.7435(3) 0.0247(14) Uani 1.0 4 d . . . N(7) N 0.4107(4) 0.5264(5) 0.6337(4) 0.0245(14) Uani 1.0 4 d . . . N(8) N 0.3070(3) 0.5384(5) 0.5933(3) 0.0228(14) Uani 1.0 4 d . . . N(9) N 0.4913(3) 0.4075(6) 0.7058(4) 0.0239(14) Uani 1.0 4 d . . . N(10) N 0.4953(4) 0.2723(6) 0.7592(4) 0.0283(15) Uani 1.0 4 d . . . N(11) N 0.4948(3) 0.4499(5) 0.6000(4) 0.0230(14) Uani 1.0 4 d . . . N(12) N 0.4976(4) 0.3717(5) 0.5189(4) 0.0243(14) Uani 1.0 4 d . . . N(13) N 0.2142(3) 0.2048(5) 0.2705(3) 0.0210(13) Uani 1.0 4 d . . . N(14) N 0.2094(3) 0.3452(5) 0.3141(3) 0.0210(13) Uani 1.0 4 d . . . N(15) N 0.2991(3) 0.0718(5) 0.2892(3) 0.0142(12) Uani 1.0 4 d . . . N(16) N 0.3950(3) 0.0363(5) 0.3529(3) 0.0228(14) Uani 1.0 4 d . . . N(17) N 0.1864(3) 0.0248(5) 0.2785(3) 0.0155(12) Uani 1.0 4 d . . . N(18) N 0.1416(3) -0.0570(5) 0.3320(3) 0.0203(13) Uani 1.0 4 d . . . C(1) C 0.0866(4) 0.1781(6) 0.5264(4) 0.0215(15) Uani 1.0 4 d . . . C(2) C 0.0381(4) 0.2488(7) 0.5828(5) 0.0294(18) Uani 1.0 4 d . . . C(3) C 0.0347(4) 0.3120(7) 0.5374(4) 0.0270(17) Uani 1.0 4 d . . . C(4) C 0.0748(5) 0.3127(7) 0.4493(5) 0.0305(19) Uani 1.0 4 d . . .

C(5) C 0.1598(4) -0.0510(6) 0.6075(4) 0.0231(16) Uani 1.0 4 d . . . C(6) C 0.0565(4) -0.0735(7) 0.5741(4) 0.0291(18) Uani 1.0 4 d . . . C(7) C 0.0808(4) -0.1515(7) 0.5538(5) 0.0304(19) Uani 1.0 4 d . . . C(8) C 0.1896(5) -0.2060(6) 0.5641(5) 0.0311(19) Uani 1.0 4 d . . . C(9) C 0.1986(4) 0.1895(6) 0.6846(4) 0.0200(15) Uani 1.0 4 d . . . C(10) C 0.1646(5) 0.1032(7) 0.7456(4) 0.033(2) Uani 1.0 4 d . . . C(11) C 0.2198(5) 0.1458(7) 0.7824(4) 0.0310(19) Uani 1.0 4 d . . . C(12) C 0.2981(5) 0.2627(7) 0.7641(4) 0.0301(18) Uani 1.0 4 d . . . C(13) C 0.3564(4) 0.4772(6) 0.6238(4) 0.0198(15) Uani 1.0 4 d . . . C(14) C 0.3945(5) 0.6210(6) 0.6086(5) 0.0294(19) Uani 1.0 4 d . . . C(15) C 0.3303(5) 0.6278(6) 0.5828(5) 0.0301(19) Uani 1.0 4 d . . . C(16) C 0.2409(4) 0.5089(7) 0.5715(5) 0.032(2) Uani 1.0 4 d . . . C(17) C 0.4882(4) 0.3081(6) 0.7020(4) 0.0227(16) Uani 1.0 4 d . . . C(18) C 0.4992(4) 0.4335(7) 0.7662(4) 0.0295(18) Uani 1.0 4 d . . . C(19) C 0.5020(5) 0.3509(7) 0.7991(4) 0.0292(18) Uani 1.0 4 d . . . C(20) C 0.4994(5) 0.1692(7) 0.7784(4) 0.033(2) Uani 1.0 4 d . . . C(21) C 0.4582(4) 0.4024(6) 0.5468(4) 0.0181(14) Uani 1.0 4 d . . . C(22) C 0.5574(4) 0.4483(6) 0.6045(4) 0.0258(17) Uani 1.0 4 d . . . C(23) C 0.5593(4) 0.3989(7) 0.5542(5) 0.0283(18) Uani 1.0 4 d . . . C(24) C 0.4773(4) 0.3137(7) 0.4607(4) 0.0273(18) Uani 1.0 4 d . . . C(25) C 0.2442(4) 0.2608(6) 0.3222(3) 0.0147(13) Uani 1.0 4 d . . . C(26) C 0.1603(4) 0.2547(6) 0.2317(4) 0.0239(16) Uani 1.0 4 d . . . C(27) C 0.1575(4) 0.3419(6) 0.2585(4) 0.0206(15) Uani 1.0 4 d . . . C(28) C 0.2244(5) 0.4233(6) 0.3622(4) 0.0288(18) Uani 1.0 4 d . . . C(29) C 0.3332(4) 0.0308(5) 0.3446(4) 0.0158(14) Uani 1.0 4 d . . . C(30) C 0.3409(4) 0.1039(6) 0.2626(4) 0.0257(17) Uani 1.0 4 d . . . C(31) C 0.4000(4) 0.0822(6) 0.3021(4) 0.0256(17) Uani 1.0 4 d . . . C(32) C 0.4492(4) -0.0041(7) 0.4067(4) 0.0217(16) Uani 1.0 4 d . . . C(33) C 0.1687(3) 0.0306(5) 0.3280(4) 0.0149(14) Uani 1.0 4 d . . . C(34) C 0.1726(4) -0.0698(6) 0.2537(4) 0.0213(15) Uani 1.0 4 d . . . C(35) C 0.1439(4) -0.1200(6) 0.2858(4) 0.0235(16) Uani 1.0 4 d . . . C(36) C 0.1156(4) -0.0825(6) 0.3785(4) 0.0239(16) Uani 1.0 4 d . . . C(37) C 0.4062(5) 0.0442(9) 0.9281(5) 0.042(3) Uani 1.0 4 d . . . C(38) C 0.7131(6) 0.2720(8) 0.5691(6) 0.049(3) Uani 1.0 4 d . . . C(39) C 0.5915(5) 0.1047(8) 0.3807(5) 0.036(2) Uani 1.0 4 d . . . C(40) C 0.6219(7) 0.0808(10) 0.2240(6) 0.058(3) Uani 1.0 4 d . . .

B(1) B 0.0936(5) 0.0889(7) 0.6314(5) 0.0247(18) Uani 1.0 4 d . . . B(2) B 0.4803(5) 0.4872(7) 0.6562(5) 0.026(2) Uani 1.0 4 d . . . B(3) B 0.2275(4) 0.0966(7) 0.2574(4) 0.0182(16) Uani 1.0 4 d . . . H(1) H 0.0210 0.2599 0.6143 0.0353 Uiso 1.0 4 calc R . . H(46) H 0.0582 0.0795 0.6474 0.0296 Uiso 1.0 4 calc R . . H(2) H 0.0153 0.3766 0.5305 0.0324 Uiso 1.0 4 calc R . . H(47) H 0.5094 0.5450 0.6751 0.0316 Uiso 1.0 4 calc R . . H(3) H 0.1139 0.3531 0.4642 0.0365 Uiso 1.0 4 calc R . . H(48) H 0.2155 0.0888 0.2114 0.0219 Uiso 1.0 4 calc R . . H(4) H 0.0384 0.3561 0.4270 0.0365 Uiso 1.0 4 calc R . . H(5) H 0.0788 0.2602 0.4212 0.0365 Uiso 1.0 4 calc R . . H(6) H 0.0126 -0.0621 0.5665 0.0349 Uiso 1.0 4 calc R . . H(7) H 0.0578 -0.2058 0.5288 0.0365 Uiso 1.0 4 calc R . . H(8) H 0.1943 -0.1873 0.5249 0.0373 Uiso 1.0 4 calc R . . H(9) H 0.1728 -0.2747 0.5608 0.0373 Uiso 1.0 4 calc R . . H(10) H 0.2312 -0.2025 0.5983 0.0373 Uiso 1.0 4 calc R . . H(11) H 0.1388 0.0606 0.7598 0.0392 Uiso 1.0 4 calc R . . H(12) H 0.2403 0.1389 0.8262 0.0372 Uiso 1.0 4 calc R . . H(13) H 0.3344 0.2219 0.7639 0.0361 Uiso 1.0 4 calc R . . H(14) H 0.3064 0.2875 0.8064 0.0361 Uiso 1.0 4 calc R . . H(15) H 0.2924 0.3199 0.7357 0.0361 Uiso 1.0 4 calc R . . H(16) H 0.4238 0.6729 0.6092 0.0353 Uiso 1.0 4 calc R . . H(17) H 0.3061 0.6842 0.5616 0.0361 Uiso 1.0 4 calc R . . H(18) H 0.2282 0.4820 0.5292 0.0389 Uiso 1.0 4 calc R . . H(19) H 0.2144 0.5675 0.5714 0.0389 Uiso 1.0 4 calc R . . H(20) H 0.2349 0.4571 0.5992 0.0389 Uiso 1.0 4 calc R . . H(21) H 0.5021 0.5002 0.7817 0.0353 Uiso 1.0 4 calc R . . H(22) H 0.5075 0.3470 0.8419 0.0351 Uiso 1.0 4 calc R . . H(23) H 0.4565 0.1436 0.7714 0.0395 Uiso 1.0 4 calc R . . H(24) H 0.5259 0.1642 0.8227 0.0395 Uiso 1.0 4 calc R . . H(25) H 0.5187 0.1293 0.7540 0.0395 Uiso 1.0 4 calc R . . H(26) H 0.5927 0.4769 0.6370 0.0310 Uiso 1.0 4 calc R . . H(27) H 0.5963 0.3853 0.5449 0.0340 Uiso 1.0 4 calc R . . H(28) H 0.4794 0.2417 0.4703 0.0328 Uiso 1.0 4 calc R . . H(29) H 0.5055 0.3290 0.4380 0.0328 Uiso 1.0 4 calc R . . H(30) H 0.4333 0.3319 0.4349 0.0328 Uiso 1.0 4 calc R . .

H(31) H 0.1308 0.2308 0.1931 0.0287 Uiso 1.0 4 calc R . . H(32) H 0.1258 0.3925 0.2425 0.0247 Uiso 1.0 4 calc R . . H(33) H 0.2011 0.4098 0.3900 0.0346 Uiso 1.0 4 calc R . . H(34) H 0.2117 0.4891 0.3424 0.0346 Uiso 1.0 4 calc R . . H(35) H 0.2704 0.4232 0.3864 0.0346 Uiso 1.0 4 calc R . . H(36) H 0.3301 0.1359 0.2231 0.0308 Uiso 1.0 4 calc R . . H(37) H 0.4386 0.0963 0.2959 0.0307 Uiso 1.0 4 calc R . . H(38) H 0.4641 0.0474 0.4393 0.0261 Uiso 1.0 4 calc R . . H(39) H 0.4841 -0.0228 0.3930 0.0261 Uiso 1.0 4 calc R . . H(40) H 0.4351 -0.0635 0.4234 0.0261 Uiso 1.0 4 calc R . . H(41) H 0.1820 -0.0951 0.2194 0.0255 Uiso 1.0 4 calc R . . H(42) H 0.1281 -0.1869 0.2783 0.0282 Uiso 1.0 4 calc R . . H(43) H 0.1490 -0.1132 0.4144 0.0286 Uiso 1.0 4 calc R . . H(44) H 0.0803 -0.1301 0.3609 0.0286 Uiso 1.0 4 calc R . . H(45) H 0.0998 -0.0214 0.3919 0.0286 Uiso 1.0 4 calc R . .

loop__atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_12_atom_site_aniso_U_13_atom_site_aniso_U_23 Mo(1) 0.0166(3) 0.0129(3) 0.0206(4) -0.0001(2) 0.0129(3) 0.0006(3) Mo(2) 0.0156(3) 0.0123(3) 0.0199(3) 0.0004(2) 0.0117(3) -0.0002(3) Mo(3) 0.0153(3) 0.0112(3) 0.0189(3) 0.0005(2) 0.0113(3) 0.0006(2) S(1) 0.0153(8) 0.0130(8) 0.0206(8) -0.0002(6) 0.0116(7) 0.0003(7) S(2) 0.0210(9) 0.0133(8) 0.0215(9) 0.0001(7) 0.0134(7) 0.0002(7) S(3) 0.0207(9) 0.0153(9) 0.0216(9) -0.0006(7) 0.0128(8) 0.0009(7) S(4) 0.0156(8) 0.0147(8) 0.0236(9) 0.0008(6) 0.0123(7) -0.0014(7) S(5) 0.0196(9) 0.0175(9) 0.0255(9) -0.0008(7) 0.0155(8) -0.0018(7) S(6) 0.0220(9) 0.0186(9) 0.0256(9) -0.0011(7) 0.0145(8) 0.0036(7) S(7) 0.0224(9) 0.0180(9) 0.0229(9) -0.0014(7) 0.0157(8) -0.0021(7) S(8) 0.0223(9) 0.0155(8) 0.0268(10) -0.0029(7) 0.0167(8) -0.0030(7)

S(9) 0.0185(9) 0.0174(9) 0.0241(9) 0.0013(7) 0.0107(7) -0.0033(7) S(10) 0.0179(8) 0.0162(9) 0.0245(9) -0.0014(7) 0.0133(7) -0.0002(7) S(11) 0.0198(9) 0.0136(8) 0.0232(9) -0.0014(7) 0.0136(7) -0.0024(7) S(12) 0.0193(8) 0.0141(8) 0.0223(9) 0.0019(7) 0.0128(7) 0.0013(7) S(13) 0.0194(9) 0.0144(8) 0.0251(9) 0.0013(7) 0.0155(8) -0.0013(7) P(1) 0.0323(11) 0.0202(10) 0.0318(11) 0.0009(9) 0.0229(10) 0.0012(8) F(1) 0.045(4) 0.046(4) 0.039(3) -0.015(3) 0.016(3) -0.009(3) F(2) 0.050(4) 0.034(3) 0.041(3) 0.006(3) 0.031(3) 0.014(3) F(3) 0.053(4) 0.040(3) 0.059(4) 0.016(3) 0.044(3) 0.013(3) F(4) 0.054(4) 0.029(3) 0.054(4) 0.009(3) 0.035(3) 0.015(3) F(5) 0.040(3) 0.037(3) 0.071(4) 0.007(3) 0.041(3) 0.002(3) F(6) 0.061(4) 0.038(4) 0.053(4) -0.014(3) 0.028(3) -0.008(3) O(1) 0.065(6) 0.034(4) 0.073(6) 0.014(4) 0.040(5) 0.006(4) O(2) 0.043(4) 0.029(4) 0.052(5) 0.012(3) 0.018(4) 0.009(3) O(3) 0.044(4) 0.028(4) 0.060(5) 0.002(3) 0.031(4) -0.004(3) O(4) 0.061(6) 0.103(8) 0.030(4) 0.036(6) -0.003(4) -0.011(5) N(1) 0.025(4) 0.022(4) 0.039(4) 0.005(3) 0.024(3) 0.002(3) N(2) 0.025(4) 0.015(3) 0.036(4) 0.005(3) 0.019(3) 0.003(3) N(3) 0.024(4) 0.023(4) 0.029(4) -0.001(3) 0.019(3) 0.001(3) N(4) 0.021(4) 0.022(4) 0.039(4) -0.002(3) 0.015(3) 0.001(3) N(5) 0.025(4) 0.025(4) 0.032(4) -0.001(3) 0.022(3) 0.002(3) N(6) 0.032(4) 0.030(4) 0.017(3) -0.003(3) 0.014(3) 0.002(3) N(7) 0.029(4) 0.013(3) 0.040(4) -0.003(3) 0.024(3) -0.004(3) N(8) 0.024(4) 0.018(4) 0.028(4) 0.004(3) 0.011(3) 0.001(3) N(9) 0.019(3) 0.026(4) 0.031(4) -0.004(3) 0.014(3) -0.009(3) N(10) 0.026(4) 0.030(4) 0.030(4) 0.002(3) 0.012(3) -0.005(3) N(11) 0.021(4) 0.017(3) 0.035(4) -0.004(3) 0.015(3) -0.006(3) N(12) 0.027(4) 0.023(4) 0.031(4) -0.000(3) 0.021(3) -0.003(3) N(13) 0.025(4) 0.016(3) 0.031(4) 0.003(3) 0.021(3) 0.004(3) N(14) 0.024(4) 0.012(3) 0.032(4) 0.006(3) 0.016(3) 0.004(3) N(15) 0.016(3) 0.019(3) 0.009(3) -0.003(3) 0.006(3) -0.006(3) N(16) 0.024(4) 0.019(4) 0.031(4) 0.001(3) 0.018(3) -0.003(3) N(17) 0.020(3) 0.019(3) 0.010(3) 0.001(3) 0.009(3) -0.001(3) N(18) 0.020(3) 0.014(3) 0.031(4) -0.002(3) 0.014(3) -0.003(3) C(1) 0.017(4) 0.024(4) 0.029(4) -0.003(3) 0.014(3) -0.001(3) C(2) 0.027(5) 0.028(5) 0.040(5) 0.004(4) 0.020(4) -0.006(4)

C(3) 0.025(4) 0.021(4) 0.040(5) 0.003(3) 0.018(4) -0.004(4) C(4) 0.038(5) 0.023(4) 0.039(5) 0.009(4) 0.024(4) 0.012(4) C(5) 0.024(4) 0.020(4) 0.028(4) -0.003(3) 0.013(4) 0.003(3) C(6) 0.030(5) 0.024(4) 0.042(5) -0.008(4) 0.024(4) 0.004(4) C(7) 0.029(5) 0.022(4) 0.043(5) -0.001(4) 0.017(4) 0.007(4) C(8) 0.034(5) 0.018(4) 0.048(6) 0.001(4) 0.024(4) -0.002(4) C(9) 0.022(4) 0.020(4) 0.023(4) 0.001(3) 0.015(3) -0.000(3) C(10) 0.041(5) 0.040(5) 0.032(5) -0.006(4) 0.031(4) 0.001(4) C(11) 0.040(5) 0.035(5) 0.025(4) -0.008(4) 0.019(4) -0.001(4) C(12) 0.031(5) 0.030(5) 0.032(5) -0.007(4) 0.015(4) 0.001(4) C(13) 0.025(4) 0.018(4) 0.024(4) 0.000(3) 0.017(3) -0.007(3) C(14) 0.038(5) 0.012(4) 0.046(5) 0.001(4) 0.025(5) -0.001(4) C(15) 0.037(5) 0.019(4) 0.041(5) 0.005(4) 0.022(4) 0.002(4) C(16) 0.014(4) 0.036(5) 0.045(5) 0.000(4) 0.009(4) -0.005(4) C(17) 0.025(4) 0.017(4) 0.031(4) 0.000(3) 0.016(4) -0.006(3) C(18) 0.027(4) 0.035(5) 0.025(4) 0.000(4) 0.008(4) -0.008(4) C(19) 0.035(5) 0.035(5) 0.019(4) 0.001(4) 0.010(4) -0.008(4) C(20) 0.046(6) 0.022(5) 0.030(5) 0.012(4) 0.013(4) 0.010(4) C(21) 0.019(4) 0.015(4) 0.024(4) 0.003(3) 0.012(3) 0.004(3) C(22) 0.012(4) 0.024(4) 0.042(5) -0.005(3) 0.011(4) -0.007(4) C(23) 0.015(4) 0.028(5) 0.050(6) -0.003(3) 0.020(4) -0.002(4) C(24) 0.035(5) 0.027(4) 0.031(5) 0.003(4) 0.026(4) -0.006(4) C(25) 0.023(4) 0.016(4) 0.008(3) 0.001(3) 0.010(3) 0.002(3) C(26) 0.022(4) 0.021(4) 0.034(5) 0.003(3) 0.017(4) 0.003(4) C(27) 0.021(4) 0.024(4) 0.014(4) 0.003(3) 0.003(3) 0.004(3) C(28) 0.038(5) 0.016(4) 0.041(5) 0.006(4) 0.025(4) -0.002(4) C(29) 0.020(4) 0.012(4) 0.022(4) 0.003(3) 0.015(3) -0.007(3) C(30) 0.030(4) 0.020(4) 0.039(5) -0.002(4) 0.026(4) -0.002(4) C(31) 0.028(4) 0.018(4) 0.043(5) -0.001(3) 0.027(4) -0.005(4) C(32) 0.011(3) 0.035(5) 0.013(4) 0.003(3) -0.004(3) -0.004(3) C(33) 0.010(3) 0.014(4) 0.018(4) 0.006(3) 0.002(3) 0.001(3) C(34) 0.021(4) 0.019(4) 0.022(4) 0.003(3) 0.005(3) 0.000(3) C(35) 0.019(4) 0.021(4) 0.032(5) -0.003(3) 0.012(4) -0.007(3) C(36) 0.027(4) 0.021(4) 0.028(4) -0.006(3) 0.015(4) 0.001(3) C(37) 0.035(5) 0.045(6) 0.052(6) -0.001(5) 0.021(5) -0.003(5) C(38) 0.047(6) 0.038(6) 0.067(8) -0.004(5) 0.026(6) 0.007(5)

C(39) 0.035(5) 0.034(5) 0.042(6) 0.001(4) 0.018(5) -0.010(4) C(40) 0.067(8) 0.056(8) 0.058(7) 0.015(7) 0.031(7) 0.003(6) B(1) 0.029(5) 0.026(5) 0.026(5) 0.001(4) 0.018(4) 0.002(4) B(2) 0.021(4) 0.020(5) 0.043(6) -0.004(4) 0.018(4) -0.011(4) B(3) 0.023(4) 0.017(4) 0.020(4) 0.004(4) 0.016(4) 0.002(3)




loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_publ_flag_geom_bond_site_symmetry_1_geom_bond_site_symmetry_2Mo(1) Mo(2) 2.7604(11) yes . .Mo(1) Mo(3) 2.7697(12) yes . .Mo(1) S(1) 2.326(2) yes . .Mo(1) S(2) 2.261(2) yes . .

Mo(1) S(3) 2.2989(18) yes . .Mo(1) S(5) 2.6326(19) yes . .Mo(1) S(6) 2.554(3) yes . .Mo(1) S(7) 2.500(3) yes . .Mo(2) Mo(3) 2.8029(9) yes . .Mo(2) S(1) 2.3624(17) yes . .Mo(2) S(3) 2.272(2) yes . .Mo(2) S(4) 2.263(2) yes . .Mo(2) S(8) 2.571(3) yes . .Mo(2) S(9) 2.6099(19) yes . .Mo(2) S(10) 2.484(2) yes . .Mo(3) S(1) 2.318(2) yes . .Mo(3) S(2) 2.258(2) yes . .Mo(3) S(4) 2.2907(18) yes . .Mo(3) S(11) 2.587(3) yes . .Mo(3) S(12) 2.554(2) yes . .Mo(3) S(13) 2.5427(18) yes . .S(5) C(1) 1.689(10) yes . .S(6) C(5) 1.726(8) yes . .S(7) C(9) 1.726(9) yes . .S(8) C(13) 1.683(8) yes . .S(9) C(17) 1.721(9) yes . .S(10) C(21) 1.714(8) yes . .S(11) C(25) 1.707(6) yes . .S(12) C(29) 1.712(9) yes . .S(13) C(33) 1.709(8) yes . .P(1) F(1) 1.592(6) yes . .P(1) F(2) 1.583(6) yes . .P(1) F(3) 1.572(8) yes . .P(1) F(4) 1.589(7) yes . .P(1) F(5) 1.572(8) yes . .P(1) F(6) 1.602(6) yes . .O(1) C(37) 1.402(13) yes . .O(2) C(38) 1.442(13) yes . .O(3) C(39) 1.391(15) yes . .O(4) C(40) 1.397(19) yes . .

N(1) C(1) 1.347(13) yes . .N(1) C(2) 1.367(12) yes . .N(1) B(1) 1.552(12) yes . .N(2) C(1) 1.319(10) yes . .N(2) C(3) 1.373(14) yes . .N(2) C(4) 1.450(14) yes . .N(3) C(5) 1.306(12) yes . .N(3) C(6) 1.376(10) yes . .N(3) B(1) 1.520(12) yes . .N(4) C(5) 1.328(11) yes . .N(4) C(7) 1.373(11) yes . .N(4) C(8) 1.445(13) yes . .N(5) C(9) 1.329(11) yes . .N(5) C(10) 1.374(12) yes . .N(5) B(1) 1.522(10) yes . .N(6) C(9) 1.345(9) yes . .N(6) C(11) 1.358(14) yes . .N(6) C(12) 1.467(12) yes . .N(7) C(13) 1.330(11) yes . .N(7) C(14) 1.377(10) yes . .N(7) B(2) 1.549(12) yes . .N(8) C(13) 1.349(10) yes . .N(8) C(15) 1.355(12) yes . .N(8) C(16) 1.440(11) yes . .N(9) C(17) 1.324(11) yes . .N(9) C(18) 1.381(12) yes . .N(9) B(2) 1.512(13) yes . .N(10) C(17) 1.355(12) yes . .N(10) C(19) 1.362(12) yes . .N(10) C(20) 1.433(12) yes . .N(11) C(21) 1.358(9) yes . .N(11) C(22) 1.373(11) yes . .N(11) B(2) 1.529(14) yes . .N(12) C(21) 1.334(13) yes . .N(12) C(23) 1.377(10) yes . .N(12) C(24) 1.468(11) yes . .

N(13) C(25) 1.357(9) yes . .N(13) C(26) 1.383(10) yes . .N(13) B(3) 1.522(11) yes . .N(14) C(25) 1.343(10) yes . .N(14) C(27) 1.383(9) yes . .N(14) C(28) 1.465(11) yes . .N(15) C(29) 1.342(9) yes . .N(15) C(30) 1.367(13) yes . .N(15) B(3) 1.542(10) yes . .N(16) C(29) 1.333(11) yes . .N(16) C(31) 1.361(13) yes . .N(16) C(32) 1.486(9) yes . .N(17) C(33) 1.341(11) yes . .N(17) C(34) 1.369(10) yes . .N(17) B(3) 1.528(12) yes . .N(18) C(33) 1.333(10) yes . .N(18) C(35) 1.370(12) yes . .N(18) C(36) 1.436(13) yes . .C(2) C(3) 1.323(14) yes . .C(6) C(7) 1.334(14) yes . .C(10) C(11) 1.347(12) yes . .C(14) C(15) 1.350(13) yes . .C(18) C(19) 1.322(13) yes . .C(22) C(23) 1.347(14) yes . .C(26) C(27) 1.326(12) yes . .C(30) C(31) 1.340(11) yes . .C(34) C(35) 1.327(13) yes . .C(2) H(1) 0.950 no . .C(3) H(2) 0.950 no . .C(4) H(3) 0.980 no . .C(4) H(4) 0.980 no . .C(4) H(5) 0.980 no . .C(6) H(6) 0.950 no . .C(7) H(7) 0.950 no . .C(8) H(8) 0.980 no . .C(8) H(9) 0.980 no . .

C(8) H(10) 0.980 no . .C(10) H(11) 0.950 no . .C(11) H(12) 0.950 no . .C(12) H(13) 0.980 no . .C(12) H(14) 0.980 no . .C(12) H(15) 0.980 no . .C(14) H(16) 0.950 no . .C(15) H(17) 0.950 no . .C(16) H(18) 0.980 no . .C(16) H(19) 0.980 no . .C(16) H(20) 0.980 no . .C(18) H(21) 0.950 no . .C(19) H(22) 0.950 no . .C(20) H(23) 0.980 no . .C(20) H(24) 0.980 no . .C(20) H(25) 0.980 no . .C(22) H(26) 0.950 no . .C(23) H(27) 0.950 no . .C(24) H(28) 0.980 no . .C(24) H(29) 0.980 no . .C(24) H(30) 0.980 no . .C(26) H(31) 0.950 no . .C(27) H(32) 0.950 no . .C(28) H(33) 0.980 no . .C(28) H(34) 0.980 no . .C(28) H(35) 0.980 no . .C(30) H(36) 0.950 no . .C(31) H(37) 0.950 no . .C(32) H(38) 0.980 no . .C(32) H(39) 0.980 no . .C(32) H(40) 0.980 no . .C(34) H(41) 0.950 no . .C(35) H(42) 0.950 no . .C(36) H(43) 0.980 no . .C(36) H(44) 0.980 no . .C(36) H(45) 0.980 no . .

B(1) H(46) 1.000 no . .B(2) H(47) 1.000 no . .B(3) H(48) 1.000 no . .

loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3_geom_angle_geom_angle_publ_flag_geom_angle_site_symmetry_1_geom_angle_site_symmetry_2_geom_angle_site_symmetry_3Mo(2) Mo(1) Mo(3) 60.91(3) yes . . .Mo(2) Mo(1) S(1) 54.54(5) yes . . .Mo(2) Mo(1) S(2) 98.38(6) yes . . .Mo(2) Mo(1) S(3) 52.40(6) yes . . .Mo(2) Mo(1) S(5) 142.67(6) yes . . .Mo(2) Mo(1) S(6) 130.35(5) yes . . .Mo(2) Mo(1) S(7) 97.74(6) yes . . .Mo(3) Mo(1) S(1) 53.26(6) yes . . .Mo(3) Mo(1) S(2) 52.16(6) yes . . .Mo(3) Mo(1) S(3) 99.58(7) yes . . .Mo(3) Mo(1) S(5) 93.53(6) yes . . .Mo(3) Mo(1) S(6) 136.26(6) yes . . .Mo(3) Mo(1) S(7) 137.16(6) yes . . .S(1) Mo(1) S(2) 104.04(8) yes . . .S(1) Mo(1) S(3) 105.52(7) yes . . .S(1) Mo(1) S(5) 88.69(7) yes . . .S(1) Mo(1) S(6) 169.78(8) yes . . .S(1) Mo(1) S(7) 83.93(8) yes . . .S(2) Mo(1) S(3) 98.51(7) yes . . .S(2) Mo(1) S(5) 83.25(7) yes . . .S(2) Mo(1) S(6) 84.64(8) yes . . .S(2) Mo(1) S(7) 163.77(8) yes . . .S(3) Mo(1) S(5) 164.66(8) yes . . .

S(3) Mo(1) S(6) 78.05(7) yes . . .S(3) Mo(1) S(7) 92.78(7) yes . . .S(5) Mo(1) S(6) 86.98(7) yes . . .S(5) Mo(1) S(7) 82.82(7) yes . . .S(6) Mo(1) S(7) 86.35(8) yes . . .Mo(1) Mo(2) Mo(3) 59.71(3) yes . . .Mo(1) Mo(2) S(1) 53.32(5) yes . . .Mo(1) Mo(2) S(3) 53.30(5) yes . . .Mo(1) Mo(2) S(4) 97.92(6) yes . . .Mo(1) Mo(2) S(8) 94.12(6) yes . . .Mo(1) Mo(2) S(9) 136.62(6) yes . . .Mo(1) Mo(2) S(10) 135.90(5) yes . . .Mo(3) Mo(2) S(1) 52.50(5) yes . . .Mo(3) Mo(2) S(3) 99.31(5) yes . . .Mo(3) Mo(2) S(4) 52.46(5) yes . . .Mo(3) Mo(2) S(8) 143.12(5) yes . . .Mo(3) Mo(2) S(9) 132.38(6) yes . . .Mo(3) Mo(2) S(10) 97.77(5) yes . . .S(1) Mo(2) S(3) 105.20(8) yes . . .S(1) Mo(2) S(4) 103.61(7) yes . . .S(1) Mo(2) S(8) 91.51(7) yes . . .S(1) Mo(2) S(9) 169.42(7) yes . . .S(1) Mo(2) S(10) 82.67(7) yes . . .S(3) Mo(2) S(4) 98.33(8) yes . . .S(3) Mo(2) S(8) 80.99(7) yes . . .S(3) Mo(2) S(9) 83.88(7) yes . . .S(3) Mo(2) S(10) 162.59(7) yes . . .S(4) Mo(2) S(8) 164.41(7) yes . . .S(4) Mo(2) S(9) 79.97(7) yes . . .S(4) Mo(2) S(10) 94.74(8) yes . . .S(8) Mo(2) S(9) 84.48(7) yes . . .S(8) Mo(2) S(10) 83.33(7) yes . . .S(9) Mo(2) S(10) 87.14(7) yes . . .Mo(1) Mo(3) Mo(2) 59.38(3) yes . . .Mo(1) Mo(3) S(1) 53.52(6) yes . . .Mo(1) Mo(3) S(2) 52.24(6) yes . . .

Mo(1) Mo(3) S(4) 96.97(6) yes . . .Mo(1) Mo(3) S(11) 143.45(5) yes . . .Mo(1) Mo(3) S(12) 131.91(5) yes . . .Mo(1) Mo(3) S(13) 98.89(7) yes . . .Mo(2) Mo(3) S(1) 53.94(5) yes . . .Mo(2) Mo(3) S(2) 97.23(5) yes . . .Mo(2) Mo(3) S(4) 51.55(5) yes . . .Mo(2) Mo(3) S(11) 95.75(5) yes . . .Mo(2) Mo(3) S(12) 136.63(5) yes . . .Mo(2) Mo(3) S(13) 138.28(6) yes . . .S(1) Mo(3) S(2) 104.35(8) yes . . .S(1) Mo(3) S(4) 104.13(7) yes . . .S(1) Mo(3) S(11) 90.61(7) yes . . .S(1) Mo(3) S(12) 168.74(6) yes . . .S(1) Mo(3) S(13) 84.36(7) yes . . .S(2) Mo(3) S(4) 96.79(7) yes . . .S(2) Mo(3) S(11) 164.18(7) yes . . .S(2) Mo(3) S(12) 79.72(7) yes . . .S(2) Mo(3) S(13) 94.02(7) yes . . .S(4) Mo(3) S(11) 84.26(7) yes . . .S(4) Mo(3) S(12) 85.57(7) yes . . .S(4) Mo(3) S(13) 164.08(9) yes . . .S(11) Mo(3) S(12) 84.63(7) yes . . .S(11) Mo(3) S(13) 82.18(7) yes . . .S(12) Mo(3) S(13) 84.89(6) yes . . .Mo(1) S(1) Mo(2) 72.13(5) yes . . .Mo(1) S(1) Mo(3) 73.22(6) yes . . .Mo(2) S(1) Mo(3) 73.56(6) yes . . .Mo(1) S(2) Mo(3) 75.60(6) yes . . .Mo(1) S(3) Mo(2) 74.30(6) yes . . .Mo(2) S(4) Mo(3) 75.99(7) yes . . .Mo(1) S(5) C(1) 107.5(3) yes . . .Mo(1) S(6) C(5) 106.3(3) yes . . .Mo(1) S(7) C(9) 108.4(3) yes . . .Mo(2) S(8) C(13) 108.6(3) yes . . .Mo(2) S(9) C(17) 107.7(3) yes . . .

Mo(2) S(10) C(21) 106.2(3) yes . . .Mo(3) S(11) C(25) 108.6(3) yes . . .Mo(3) S(12) C(29) 108.1(3) yes . . .Mo(3) S(13) C(33) 107.9(3) yes . . .F(1) P(1) F(2) 89.2(3) yes . . .F(1) P(1) F(3) 90.4(4) yes . . .F(1) P(1) F(4) 91.6(3) yes . . .F(1) P(1) F(5) 90.6(4) yes . . .F(1) P(1) F(6) 179.8(4) yes . . .F(2) P(1) F(3) 89.4(4) yes . . .F(2) P(1) F(4) 179.0(4) yes . . .F(2) P(1) F(5) 90.5(4) yes . . .F(2) P(1) F(6) 90.7(4) yes . . .F(3) P(1) F(4) 89.8(4) yes . . .F(3) P(1) F(5) 179.0(4) yes . . .F(3) P(1) F(6) 89.4(4) yes . . .F(4) P(1) F(5) 90.2(4) yes . . .F(4) P(1) F(6) 88.5(4) yes . . .F(5) P(1) F(6) 89.6(4) yes . . .C(1) N(1) C(2) 107.8(8) yes . . .C(1) N(1) B(1) 131.9(8) yes . . .C(2) N(1) B(1) 118.7(9) yes . . .C(1) N(2) C(3) 109.1(8) yes . . .C(1) N(2) C(4) 125.9(9) yes . . .C(3) N(2) C(4) 124.8(7) yes . . .C(5) N(3) C(6) 109.2(8) yes . . .C(5) N(3) B(1) 130.3(7) yes . . .C(6) N(3) B(1) 120.0(7) yes . . .C(5) N(4) C(7) 109.5(8) yes . . .C(5) N(4) C(8) 127.3(7) yes . . .C(7) N(4) C(8) 123.1(7) yes . . .C(9) N(5) C(10) 106.1(7) yes . . .C(9) N(5) B(1) 131.5(8) yes . . .C(10) N(5) B(1) 122.2(8) yes . . .C(9) N(6) C(11) 109.2(7) yes . . .C(9) N(6) C(12) 126.6(8) yes . . .

C(11) N(6) C(12) 124.2(7) yes . . .C(13) N(7) C(14) 107.0(7) yes . . .C(13) N(7) B(2) 130.2(7) yes . . .C(14) N(7) B(2) 121.8(8) yes . . .C(13) N(8) C(15) 108.9(7) yes . . .C(13) N(8) C(16) 124.5(7) yes . . .C(15) N(8) C(16) 126.5(7) yes . . .C(17) N(9) C(18) 107.5(8) yes . . .C(17) N(9) B(2) 131.2(8) yes . . .C(18) N(9) B(2) 120.9(8) yes . . .C(17) N(10) C(19) 109.4(7) yes . . .C(17) N(10) C(20) 127.4(8) yes . . .C(19) N(10) C(20) 123.1(8) yes . . .C(21) N(11) C(22) 109.1(8) yes . . .C(21) N(11) B(2) 132.0(8) yes . . .C(22) N(11) B(2) 118.2(7) yes . . .C(21) N(12) C(23) 109.8(7) yes . . .C(21) N(12) C(24) 124.2(7) yes . . .C(23) N(12) C(24) 126.0(9) yes . . .C(25) N(13) C(26) 110.0(7) yes . . .C(25) N(13) B(3) 128.4(6) yes . . .C(26) N(13) B(3) 121.0(6) yes . . .C(25) N(14) C(27) 110.7(6) yes . . .C(25) N(14) C(28) 121.7(6) yes . . .C(27) N(14) C(28) 127.4(7) yes . . .C(29) N(15) C(30) 107.8(6) yes . . .C(29) N(15) B(3) 132.4(8) yes . . .C(30) N(15) B(3) 119.4(6) yes . . .C(29) N(16) C(31) 108.0(6) yes . . .C(29) N(16) C(32) 126.5(8) yes . . .C(31) N(16) C(32) 125.4(8) yes . . .C(33) N(17) C(34) 108.4(7) yes . . .C(33) N(17) B(3) 129.6(6) yes . . .C(34) N(17) B(3) 120.8(7) yes . . .C(33) N(18) C(35) 109.4(8) yes . . .C(33) N(18) C(36) 125.3(7) yes . . .

C(35) N(18) C(36) 125.2(7) yes . . .S(5) C(1) N(1) 127.0(6) yes . . .S(5) C(1) N(2) 125.1(8) yes . . .N(1) C(1) N(2) 107.8(8) yes . . .N(1) C(2) C(3) 108.3(10) yes . . .N(2) C(3) C(2) 107.0(8) yes . . .S(6) C(5) N(3) 129.6(7) yes . . .S(6) C(5) N(4) 122.7(7) yes . . .N(3) C(5) N(4) 107.7(7) yes . . .N(3) C(6) C(7) 107.5(8) yes . . .N(4) C(7) C(6) 106.1(8) yes . . .S(7) C(9) N(5) 127.8(6) yes . . .S(7) C(9) N(6) 123.0(7) yes . . .N(5) C(9) N(6) 109.2(8) yes . . .N(5) C(10) C(11) 110.0(9) yes . . .N(6) C(11) C(10) 105.5(8) yes . . .S(8) C(13) N(7) 127.6(6) yes . . .S(8) C(13) N(8) 123.4(7) yes . . .N(7) C(13) N(8) 108.8(7) yes . . .N(7) C(14) C(15) 108.8(8) yes . . .N(8) C(15) C(14) 106.5(7) yes . . .S(9) C(17) N(9) 128.3(7) yes . . .S(9) C(17) N(10) 124.2(6) yes . . .N(9) C(17) N(10) 107.5(8) yes . . .N(9) C(18) C(19) 109.4(8) yes . . .N(10) C(19) C(18) 106.2(8) yes . . .S(10) C(21) N(11) 129.6(7) yes . . .S(10) C(21) N(12) 123.6(6) yes . . .N(11) C(21) N(12) 106.7(7) yes . . .N(11) C(22) C(23) 107.3(7) yes . . .N(12) C(23) C(22) 107.1(8) yes . . .S(11) C(25) N(13) 130.8(6) yes . . .S(11) C(25) N(14) 124.2(5) yes . . .N(13) C(25) N(14) 105.0(6) yes . . .N(13) C(26) C(27) 107.4(7) yes . . .N(14) C(27) C(26) 106.9(7) yes . . .

S(12) C(29) N(15) 128.1(6) yes . . .S(12) C(29) N(16) 123.3(6) yes . . .N(15) C(29) N(16) 108.6(8) yes . . .N(15) C(30) C(31) 107.5(8) yes . . .N(16) C(31) C(30) 108.0(9) yes . . .S(13) C(33) N(17) 129.4(6) yes . . .S(13) C(33) N(18) 123.5(7) yes . . .N(17) C(33) N(18) 107.1(7) yes . . .N(17) C(34) C(35) 108.1(8) yes . . .N(18) C(35) C(34) 106.9(7) yes . . .N(1) B(1) N(3) 109.8(8) yes . . .N(1) B(1) N(5) 110.6(7) yes . . .N(3) B(1) N(5) 113.1(7) yes . . .N(7) B(2) N(9) 110.8(8) yes . . .N(7) B(2) N(11) 109.2(7) yes . . .N(9) B(2) N(11) 112.8(7) yes . . .N(13) B(3) N(15) 110.8(6) yes . . .N(13) B(3) N(17) 110.0(8) yes . . .N(15) B(3) N(17) 111.3(6) yes . . .N(1) C(2) H(1) 125.853 no . . .C(3) C(2) H(1) 125.829 no . . .N(2) C(3) H(2) 126.503 no . . .C(2) C(3) H(2) 126.492 no . . .N(2) C(4) H(3) 109.475 no . . .N(2) C(4) H(4) 109.477 no . . .N(2) C(4) H(5) 109.472 no . . .H(3) C(4) H(4) 109.468 no . . .H(3) C(4) H(5) 109.464 no . . .H(4) C(4) H(5) 109.472 no . . .N(3) C(6) H(6) 126.271 no . . .C(7) C(6) H(6) 126.270 no . . .N(4) C(7) H(7) 126.979 no . . .C(6) C(7) H(7) 126.968 no . . .N(4) C(8) H(8) 109.473 no . . .N(4) C(8) H(9) 109.476 no . . .N(4) C(8) H(10) 109.472 no . . .

H(8) C(8) H(9) 109.478 no . . .H(8) C(8) H(10) 109.466 no . . .H(9) C(8) H(10) 109.463 no . . .N(5) C(10) H(11) 125.015 no . . .C(11) C(10) H(11) 125.003 no . . .N(6) C(11) H(12) 127.247 no . . .C(10) C(11) H(12) 127.273 no . . .N(6) C(12) H(13) 109.471 no . . .N(6) C(12) H(14) 109.476 no . . .N(6) C(12) H(15) 109.469 no . . .H(13) C(12) H(14) 109.481 no . . .H(13) C(12) H(15) 109.462 no . . .H(14) C(12) H(15) 109.468 no . . .N(7) C(14) H(16) 125.615 no . . .C(15) C(14) H(16) 125.614 no . . .N(8) C(15) H(17) 126.738 no . . .C(14) C(15) H(17) 126.718 no . . .N(8) C(16) H(18) 109.480 no . . .N(8) C(16) H(19) 109.471 no . . .N(8) C(16) H(20) 109.478 no . . .H(18) C(16) H(19) 109.475 no . . .H(18) C(16) H(20) 109.468 no . . .H(19) C(16) H(20) 109.454 no . . .N(9) C(18) H(21) 125.319 no . . .C(19) C(18) H(21) 125.308 no . . .N(10) C(19) H(22) 126.900 no . . .C(18) C(19) H(22) 126.903 no . . .N(10) C(20) H(23) 109.469 no . . .N(10) C(20) H(24) 109.470 no . . .N(10) C(20) H(25) 109.472 no . . .H(23) C(20) H(24) 109.463 no . . .H(23) C(20) H(25) 109.474 no . . .H(24) C(20) H(25) 109.480 no . . .N(11) C(22) H(26) 126.347 no . . .C(23) C(22) H(26) 126.351 no . . .N(12) C(23) H(27) 126.468 no . . .

C(22) C(23) H(27) 126.459 no . . .N(12) C(24) H(28) 109.463 no . . .N(12) C(24) H(29) 109.468 no . . .N(12) C(24) H(30) 109.476 no . . .H(28) C(24) H(29) 109.475 no . . .H(28) C(24) H(30) 109.470 no . . .H(29) C(24) H(30) 109.475 no . . .N(13) C(26) H(31) 126.301 no . . .C(27) C(26) H(31) 126.312 no . . .N(14) C(27) H(32) 126.544 no . . .C(26) C(27) H(32) 126.540 no . . .N(14) C(28) H(33) 109.468 no . . .N(14) C(28) H(34) 109.481 no . . .N(14) C(28) H(35) 109.475 no . . .H(33) C(28) H(34) 109.465 no . . .H(33) C(28) H(35) 109.461 no . . .H(34) C(28) H(35) 109.478 no . . .N(15) C(30) H(36) 126.255 no . . .C(31) C(30) H(36) 126.233 no . . .N(16) C(31) H(37) 125.983 no . . .C(30) C(31) H(37) 125.991 no . . .N(16) C(32) H(38) 109.483 no . . .N(16) C(32) H(39) 109.473 no . . .N(16) C(32) H(40) 109.478 no . . .H(38) C(32) H(39) 109.461 no . . .H(38) C(32) H(40) 109.469 no . . .H(39) C(32) H(40) 109.463 no . . .N(17) C(34) H(41) 125.955 no . . .C(35) C(34) H(41) 125.966 no . . .N(18) C(35) H(42) 126.540 no . . .C(34) C(35) H(42) 126.560 no . . .N(18) C(36) H(43) 109.474 no . . .N(18) C(36) H(44) 109.481 no . . .N(18) C(36) H(45) 109.468 no . . .H(43) C(36) H(44) 109.471 no . . .H(43) C(36) H(45) 109.473 no . . .

H(44) C(36) H(45) 109.461 no . . .N(1) B(1) H(46) 107.717 no . . .N(3) B(1) H(46) 107.723 no . . .N(5) B(1) H(46) 107.712 no . . .N(7) B(2) H(47) 107.988 no . . .N(9) B(2) H(47) 107.998 no . . .N(11) B(2) H(47) 107.981 no . . .N(13) B(3) H(48) 108.204 no . . .N(15) B(3) H(48) 108.215 no . . .N(17) B(3) H(48) 108.192 no . . .

#==============================================================================data_CCDC994302

#==============================================================================# CHEMICAL DATA


#==============================================================================# CRYSTAL DATA_symmetry_cell_setting cubic_symmetry_space_group_name_H-M 'I 2 3'_symmetry_space_group_name_Hall 'I 2 2 3'_symmetry_Int_Tables_number 197loop__symmetry_equiv_pos_site_id_symmetry_equiv_pos_as_xyz1 '+X,+Y,+Z'

2 '+Y,+Z,+X'3 '+Z,+X,+Y'4 '+X,-Y,-Z'5 '+Y,-Z,-X'6 '+Z,-X,-Y'7 '-Y,+Z,-X'8 '-Z,+X,-Y'9 '-Z,-X,+Y'10 '-X,-Y,+Z'11 '-Y,-Z,+X'12 '-X,+Y,-Z'13 '1/2+X,1/2+Y,1/2+Z'14 '1/2+Y,1/2+Z,1/2+X'15 '1/2+Z,1/2+X,1/2+Y'16 '1/2+X,1/2-Y,1/2-Z'17 '1/2+Y,1/2-Z,1/2-X'18 '1/2+Z,1/2-X,1/2-Y'19 '1/2-Y,1/2+Z,1/2-X'20 '1/2-Z,1/2+X,1/2-Y'21 '1/2-Z,1/2-X,1/2+Y'22 '1/2-X,1/2-Y,1/2+Z'23 '1/2-Y,1/2-Z,1/2+X'24 '1/2-X,1/2+Y,1/2-Z'#------------------------------------------------------------------------------_cell_length_a 24.3579(4)_cell_length_b 24.3579(4)_cell_length_c 24.3579(4)_cell_angle_alpha 90.0000_cell_angle_beta 90.0000_cell_angle_gamma 90.0000_cell_volume 14451.8(5)_cell_formula_units_Z 8_cell_measurement_reflns_used 42070_cell_measurement_theta_min 3.13_cell_measurement_theta_max 26.42_cell_measurement_temperature 296

#------------------------------------------------------------------------------_exptl_crystal_description unknown_exptl_crystal_colour unknown_exptl_crystal_size_max 0.100_exptl_crystal_size_mid 0.100_exptl_crystal_size_min 0.100_exptl_crystal_density_diffrn 1.498_exptl_crystal_density_meas ?_exptl_crystal_density_method 'not measured'_exptl_crystal_F_000 6608.00_exptl_absorpt_coefficient_mu 0.949_exptl_absorpt_correction_type multi-scan_exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)'_exptl_absorpt_correction_T_min 0.684_exptl_absorpt_correction_T_max 0.909


_diffrn_ambient_temperature 296_diffrn_radiation_type 'Mo K\a'_diffrn_radiation_wavelength 0.71075_diffrn_measurement_device_type 'Rigaku R-AXIS IV'_diffrn_measurement_method \w_diffrn_detector_area_resol_mean 10.000_diffrn_reflns_number 51266_diffrn_reflns_av_R_equivalents 0.0569_diffrn_reflns_theta_max 25.80_diffrn_reflns_theta_min 3.13_diffrn_reflns_theta_full 25.80_diffrn_measured_fraction_theta_max 0.997_diffrn_measured_fraction_theta_full 0.997_diffrn_reflns_limit_h_min -28_diffrn_reflns_limit_h_max 28_diffrn_reflns_limit_k_min -29

_diffrn_reflns_limit_k_max 29_diffrn_reflns_limit_l_min -29_diffrn_reflns_limit_l_max 29_diffrn_standards_number 0_diffrn_standards_interval_count ._diffrn_standards_decay_% ?

#==============================================================================# REFINEMENT DATA

_refine_special_details; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).;_reflns_number_total 4658_reflns_number_gt 4451_reflns_threshold_expression F^2^>2.0\s(F^2^)_refine_ls_structure_factor_coef Fsqd_refine_ls_R_factor_gt 0.0489_refine_ls_wR_factor_ref 0.1266_refine_ls_number_restraints 0_refine_ls_hydrogen_treatment constr_refine_ls_number_reflns 4658_refine_ls_number_parameters 261_refine_ls_goodness_of_fit_ref 1.079_refine_ls_weighting_scheme calc_refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0740P)^2^+72.6234P] where P=(Fo^2^+2Fc^2^)/3'_atom_sites_solution_hydrogens geom_atom_sites_solution_primary direct_atom_sites_solution_secondary difmap

_refine_ls_shift/su_max 0.001_refine_diff_density_max 0.74_refine_diff_density_min -1.04_refine_ls_extinction_method none_refine_ls_extinction_coef ?_refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2156 Friedel Pairs'_refine_ls_abs_structure_Flack -0.02(6)

loop__atom_type_symbol_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source 'C' 'C' 0.0033 0.0016 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'H' 'H' 0.0000 0.0000 ;International Tables for Crystallography(1992, Vol. C, Table 6.1.1.4); 'O' 'O' 0.0106 0.0060 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'N' 'N' 0.0061 0.0033 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Mo' 'Mo' -1.6832 0.6857

;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Cl' 'Cl' 0.1484 0.1585 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'S' 'S' 0.1246 0.1234 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'B' 'B' 0.0013 0.0007 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);


loop__atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy_atom_site_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags

_atom_site_disorder_assembly_atom_site_disorder_group Mo(1) Mo 0.242459(18) 0.243146(18) 0.163145(17) 0.02055(13) Uani 1 24 d . . . Cl(1) Cl 0.5 0.4183(3) 0.0 0.0349(14) Uani 0.5 12 d . . . Cl(2) Cl 0.5 0.3946(10) 0.0 0.050(6) Uani 0.17 12 d . . . S(1) S 0.25774(5) 0.25774(5) 0.25774(5) 0.0194(4) Uani 1 8 d . . . S(2) S 0.14974(11) 0.24786(10) 0.15119(9) 0.0218(5) Uiso 0.6666 24 d . . . S(3) S 0.26039(5) 0.34446(5) 0.15696(5) 0.0215(3) Uani 1 24 d . . . S(4) S 0.23309(7) 0.24695(8) 0.05698(6) 0.0418(4) Uani 1 24 d . . . S(5) S 0.34785(6) 0.23609(6) 0.14650(6) 0.0268(3) Uani 1 24 d . . . O(1) O 0.1648(8) 0.2510(8) 0.1594(7) 0.045(5) Uiso 0.3333 24 d . . . O(2) O 0.5148(8) 0.4844(11) 0.1323(8) 0.082(9) Uani 0.3333 24 d . . . O(3) O 0.5800(5) 0.4848(4) -0.0260(4) 0.090(3) Uiso 0.75 24 d . . . O(4) O 0.6251(8) 0.5 0.0 0.071(5) Uiso 0.5 12 d . . . O(5) O 0.5231(13) 0.4156(13) 0.2871(13) 0.082(8) Uiso 0.25 24 d . . . O(6) O 0.4832(4) 0.4450(4) 0.2707(4) 0.082(3) Uiso 0.75 24 d . . . N(1) N 0.29120(19) 0.3631(2) 0.0483(2) 0.0271(10) Uani 1 24 d . . . N(2) N 0.2061(2) 0.3856(2) 0.06838(19) 0.0256(10) Uani 1 24 d . . . N(3) N 0.3401(2) 0.2737(2) 0.02527(19) 0.0343(11) Uani 1 24 d . . . N(4) N 0.3146(4) 0.1899(3) 0.0089(3) 0.074(3) Uani 1 24 d . . . N(5) N 0.37704(18) 0.33569(19) 0.10078(19) 0.0249(10) Uani 1 24 d . . . N(6) N 0.40366(19) 0.3243(2) 0.18608(19) 0.0251(10) Uani 1 24 d . . . C(1) C 0.2528(2) 0.3636(2) 0.0890(2) 0.0260(11) Uani 1 24 d . . . C(2) C 0.2666(3) 0.3853(3) 0.0009(2) 0.0328(14) Uani 1 24 d . . . C(3) C 0.2144(3) 0.3985(3) 0.0130(2) 0.0324(14) Uani 1 24 d . . . C(4) C 0.1546(2) 0.3913(3) 0.0973(3) 0.0300(12) Uani 1 24 d . . . C(5) C 0.2987(3) 0.2374(3) 0.0298(3) 0.0433(17) Uani 1 24 d . . . C(6) C 0.3844(3) 0.2473(3) 0.0022(3) 0.0473(17) Uani 1 24 d . . . C(7) C 0.3689(5) 0.1952(4) -0.0077(4) 0.074(3) Uani 1 24 d . . . C(8) C 0.2816(6) 0.1392(4) 0.0052(5) 0.109(5) Uani 1 24 d . . . C(9) C 0.3757(2) 0.3004(2) 0.1440(2) 0.0246(11) Uani 1 24 d . . . C(10) C 0.4070(2) 0.3824(3) 0.1173(3) 0.0306(13) Uani 1 24 d . . . C(11) C 0.4232(2) 0.3754(2) 0.1701(3) 0.0304(13) Uani 1 24 d . . . C(12) C 0.4098(3) 0.3014(3) 0.2416(3) 0.0324(13) Uani 1 24 d . . . C(13) C 0.4997(12) 0.4748(12) 0.1922(14) 0.075(9) Uani 0.3333 24 d . . .

B(1) B 0.3471(3) 0.3332(3) 0.0452(3) 0.0302(14) Uani 1 24 d . . . H(1) H 0.36983 0.35258 0.01822 0.0363 Uiso 1 24 calc R . . H(2) H 0.28349 0.38993 -0.033 0.0393 Uiso 1 24 calc R . . H(3) H 0.1886 0.41347 -0.01089 0.0389 Uiso 1 24 calc R . . H(4A) H 0.13203 0.41774 0.07872 0.0360 Uiso 1 24 calc R . . H(4B) H 0.1615 0.40341 0.13411 0.0360 Uiso 1 24 calc R . . H(4C) H 0.13609 0.35651 0.09811 0.0360 Uiso 1 24 calc R . . H(6) H 0.4186 0.26254 -0.00519 0.0567 Uiso 1 24 calc R . . H(7) H 0.39056 0.1677 -0.02299 0.0886 Uiso 1 24 calc R . . H(8A) H 0.24919 0.14609 -0.01611 0.1309 Uiso 1 24 calc R . . H(8B) H 0.2713 0.12751 0.04141 0.1309 Uiso 1 24 calc R . . H(8C) H 0.30291 0.11087 -0.01212 0.1309 Uiso 1 24 calc R . . H(10) H 0.41434 0.41289 0.09558 0.0367 Uiso 1 24 calc R . . H(11) H 0.4434 0.39985 0.19128 0.0365 Uiso 1 24 calc R . . H(12A) H 0.42785 0.26642 0.23941 0.0389 Uiso 1 24 calc R . . H(12B) H 0.37422 0.29681 0.25791 0.0389 Uiso 1 24 calc R . . H(12C) H 0.43132 0.32595 0.26364 0.0389 Uiso 1 24 calc R . .

loop__atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_12_atom_site_aniso_U_13_atom_site_aniso_U_23 Mo(1) 0.0209(2) 0.0220(2) 0.0188(2) -0.00211(17) 0.00059(16) -0.00227(16) Cl(1) 0.031(2) 0.034(3) 0.039(3) 0.0000 -0.0009(19) 0.0000 Cl(2) 0.053(11) 0.051(13) 0.046(10) 0.0000 -0.007(8) 0.0000 S(1) 0.0194(4) 0.0194(4) 0.0194(4) -0.0025(5) -0.0025(5) -0.0025(5) S(3) 0.0227(6) 0.0227(6) 0.0192(6) -0.0005(5) -0.0001(5) 0.0020(5) S(4) 0.0492(9) 0.0561(10) 0.0202(6) -0.0278(9) 0.0030(6) -0.0063(7) S(5) 0.0265(7) 0.0217(7) 0.0323(7) -0.0001(5) 0.0065(5) 0.0020(5) O(2) 0.058(16) 0.11(2) 0.073(12) -0.061(14) -0.014(9) 0.041(12) N(1) 0.027(3) 0.030(3) 0.024(2) -0.004(2) -0.0005(19) 0.003(2)

N(2) 0.028(2) 0.028(2) 0.021(2) -0.006(2) 0.0022(18) 0.0032(19) N(3) 0.046(3) 0.039(3) 0.018(2) -0.007(2) 0.010(2) -0.002(2) N(4) 0.111(6) 0.041(4) 0.071(5) -0.039(4) 0.057(5) -0.032(4) N(5) 0.021(2) 0.026(2) 0.027(2) -0.0024(19) 0.0028(18) 0.003(2) N(6) 0.024(2) 0.026(2) 0.025(2) 0.0013(19) 0.0012(19) 0.0029(19) C(1) 0.020(3) 0.030(3) 0.028(3) -0.003(2) 0.001(2) 0.001(2) C(2) 0.035(3) 0.050(4) 0.013(2) -0.011(3) -0.007(2) 0.008(2) C(3) 0.038(3) 0.038(3) 0.021(3) -0.005(3) -0.008(2) 0.007(2) C(4) 0.026(3) 0.029(3) 0.034(3) 0.001(2) -0.005(2) -0.002(2) C(5) 0.064(4) 0.041(4) 0.025(3) -0.025(3) 0.013(3) -0.013(3) C(6) 0.067(5) 0.037(4) 0.038(3) -0.001(3) 0.025(3) -0.006(3) C(7) 0.106(8) 0.054(5) 0.062(6) -0.009(5) 0.046(6) -0.023(4) C(8) 0.157(12) 0.054(5) 0.117(9) -0.059(7) 0.082(9) -0.063(6) C(9) 0.029(3) 0.021(3) 0.023(3) 0.008(2) 0.001(2) 0.004(2) C(10) 0.027(3) 0.029(3) 0.036(3) -0.006(2) 0.005(2) 0.010(2) C(11) 0.025(3) 0.027(3) 0.039(3) -0.007(2) -0.002(3) -0.000(2) C(12) 0.029(3) 0.039(3) 0.029(3) 0.001(2) -0.002(3) 0.001(3) C(13) 0.050(14) 0.063(16) 0.11(2) -0.030(14) 0.028(16) -0.013(17) B(1) 0.029(3) 0.034(4) 0.028(3) -0.001(3) 0.006(3) -0.002(3)



_geom_special_details;

ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY;

loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_publ_flag_geom_bond_site_symmetry_1_geom_bond_site_symmetry_2Mo(1) Mo(1) 2.7441(6) yes . 2_555Mo(1) Mo(1) 2.7441(6) yes . 3_555Mo(1) S(1) 2.3609(13) yes . .Mo(1) S(2) 2.280(3) yes . .Mo(1) S(2) 2.267(2) yes . 2_555Mo(1) S(3) 2.5107(13) yes . .Mo(1) S(4) 2.5977(15) yes . .Mo(1) S(5) 2.6046(15) yes . .Mo(1) O(1) 1.904(18) yes . .Mo(1) O(1) 2.051(18) yes . 2_555S(3) C(1) 1.729(5) yes . .S(4) C(5) 1.745(8) yes . .S(5) C(9) 1.709(6) yes . .O(2) O(2) 1.05(3) yes . 10_665O(2) C(13) 1.52(4) yes . .O(2) C(13) 1.80(4) yes . 10_665O(3) O(3) 1.468(15) yes . 4_565O(3) O(4) 1.32(2) yes . .O(5) O(6) 1.27(3) yes . .N(1) C(1) 1.364(7) yes . .N(1) C(2) 1.409(8) yes . .N(1) B(1) 1.546(8) yes . .N(2) C(1) 1.354(7) yes . .N(2) C(3) 1.400(8) yes . .N(2) C(4) 1.445(8) yes . .N(3) C(5) 1.348(9) yes . .

N(3) C(6) 1.376(9) yes . .N(3) B(1) 1.538(9) yes . .N(4) C(5) 1.321(10) yes . .N(4) C(7) 1.389(14) yes . .N(4) C(8) 1.477(13) yes . .N(5) C(9) 1.358(7) yes . .N(5) C(10) 1.409(8) yes . .N(5) B(1) 1.539(8) yes . .N(6) C(9) 1.362(7) yes . .N(6) C(11) 1.387(8) yes . .N(6) C(12) 1.470(8) yes . .C(2) C(3) 1.345(9) yes . .C(6) C(7) 1.346(12) yes . .C(10) C(11) 1.356(9) yes . .C(13) C(13) 1.23(4) yes . 10_665C(2) H(2) 0.930 no . .C(3) H(3) 0.930 no . .C(4) H(4A) 0.960 no . .C(4) H(4B) 0.960 no . .C(4) H(4C) 0.960 no . .C(6) H(6) 0.930 no . .C(7) H(7) 0.930 no . .C(8) H(8A) 0.960 no . .C(8) H(8B) 0.960 no . .C(8) H(8C) 0.960 no . .C(10) H(10) 0.930 no . .C(11) H(11) 0.930 no . .C(12) H(12A) 0.960 no . .C(12) H(12B) 0.960 no . .C(12) H(12C) 0.960 no . .B(1) H(1) 0.980 no . .

loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3

_geom_angle_geom_angle_publ_flag_geom_angle_site_symmetry_1_geom_angle_site_symmetry_2_geom_angle_site_symmetry_3Mo(1) Mo(1) Mo(1) 60.000(16) yes 2_555 . 3_555Mo(1) Mo(1) S(1) 54.47(3) yes 2_555 . .Mo(1) Mo(1) S(2) 97.57(6) yes 2_555 . .Mo(1) Mo(1) S(2) 53.09(7) yes 2_555 . 2_555Mo(1) Mo(1) S(3) 137.66(3) yes 2_555 . .Mo(1) Mo(1) S(4) 136.61(5) yes 2_555 . .Mo(1) Mo(1) S(5) 93.25(4) yes 2_555 . .Mo(1) Mo(1) O(1) 96.4(5) yes 2_555 . .Mo(1) Mo(1) O(1) 43.9(5) yes 2_555 . 2_555Mo(1) Mo(1) S(1) 54.47(3) yes 3_555 . .Mo(1) Mo(1) S(2) 52.67(6) yes 3_555 . .Mo(1) Mo(1) S(2) 97.88(7) yes 3_555 . 2_555Mo(1) Mo(1) S(3) 99.85(3) yes 3_555 . .Mo(1) Mo(1) S(4) 130.19(4) yes 3_555 . .Mo(1) Mo(1) S(5) 143.52(4) yes 3_555 . .Mo(1) Mo(1) O(1) 48.3(5) yes 3_555 . .Mo(1) Mo(1) O(1) 92.9(5) yes 3_555 . 2_555S(1) Mo(1) S(2) 105.86(7) yes . . .S(1) Mo(1) S(2) 106.27(8) yes . . 2_555S(1) Mo(1) S(3) 83.29(4) yes . . .S(1) Mo(1) S(4) 168.53(6) yes . . .S(1) Mo(1) S(5) 90.37(5) yes . . .S(1) Mo(1) O(1) 100.9(5) yes . . .S(1) Mo(1) O(1) 96.6(5) yes . . 2_555S(2) Mo(1) S(2) 95.10(9) yes . . 2_555S(2) Mo(1) S(3) 96.61(7) yes . . .S(2) Mo(1) S(4) 77.53(7) yes . . .S(2) Mo(1) S(5) 163.68(7) yes . . .S(2) Mo(1) O(1) 5.4(5) yes . . .S(2) Mo(1) O(1) 98.8(5) yes . . 2_555S(2) Mo(1) S(3) 162.23(7) yes 2_555 . .

S(2) Mo(1) S(4) 84.09(8) yes 2_555 . .S(2) Mo(1) S(5) 81.67(7) yes 2_555 . .S(2) Mo(1) O(1) 98.6(6) yes 2_555 . .S(2) Mo(1) O(1) 9.7(5) yes 2_555 . 2_555S(3) Mo(1) S(4) 85.44(5) yes . . .S(3) Mo(1) S(5) 83.34(4) yes . . .S(3) Mo(1) O(1) 94.1(6) yes . . .S(3) Mo(1) O(1) 164.0(5) yes . . 2_555S(4) Mo(1) S(5) 86.21(5) yes . . .S(4) Mo(1) O(1) 82.0(5) yes . . .S(4) Mo(1) O(1) 93.6(5) yes . . 2_555S(5) Mo(1) O(1) 168.2(5) yes . . .S(5) Mo(1) O(1) 80.7(5) yes . . 2_555O(1) Mo(1) O(1) 101.6(8) yes . . 2_555Mo(1) S(1) Mo(1) 71.06(4) yes . . 2_555Mo(1) S(1) Mo(1) 71.06(4) yes . . 3_555Mo(1) S(1) Mo(1) 71.06(4) yes 2_555 . 3_555Mo(1) S(2) Mo(1) 74.23(8) yes . . 3_555Mo(1) S(3) C(1) 107.66(19) yes . . .Mo(1) S(4) C(5) 107.0(2) yes . . .Mo(1) S(5) C(9) 109.7(2) yes . . .Mo(1) O(1) Mo(1) 87.8(7) yes . . 3_555O(2) O(2) C(13) 87(2) yes 10_665 . .O(2) O(2) C(13) 57.6(18) yes 10_665 . 10_665C(13) O(2) C(13) 42.3(16) yes . . 10_665O(3) O(3) O(4) 56.2(8) yes 4_565 . .O(3) O(4) O(3) 67.5(12) yes . . 4_565C(1) N(1) C(2) 107.5(5) yes . . .C(1) N(1) B(1) 130.1(5) yes . . .C(2) N(1) B(1) 121.1(5) yes . . .C(1) N(2) C(3) 109.1(5) yes . . .C(1) N(2) C(4) 125.9(5) yes . . .C(3) N(2) C(4) 124.9(5) yes . . .C(5) N(3) C(6) 108.2(6) yes . . .C(5) N(3) B(1) 132.6(6) yes . . .C(6) N(3) B(1) 118.9(5) yes . . .

C(5) N(4) C(7) 108.2(7) yes . . .C(5) N(4) C(8) 126.6(9) yes . . .C(7) N(4) C(8) 125.3(8) yes . . .C(9) N(5) C(10) 107.5(5) yes . . .C(9) N(5) B(1) 130.2(5) yes . . .C(10) N(5) B(1) 121.8(5) yes . . .C(9) N(6) C(11) 110.0(5) yes . . .C(9) N(6) C(12) 125.5(5) yes . . .C(11) N(6) C(12) 124.3(5) yes . . .S(3) C(1) N(1) 128.4(4) yes . . .S(3) C(1) N(2) 123.5(4) yes . . .N(1) C(1) N(2) 108.0(5) yes . . .N(1) C(2) C(3) 108.4(5) yes . . .N(2) C(3) C(2) 107.0(5) yes . . .S(4) C(5) N(3) 129.0(5) yes . . .S(4) C(5) N(4) 122.2(6) yes . . .N(3) C(5) N(4) 108.9(7) yes . . .N(3) C(6) C(7) 107.2(7) yes . . .N(4) C(7) C(6) 107.6(8) yes . . .S(5) C(9) N(5) 128.1(4) yes . . .S(5) C(9) N(6) 124.3(4) yes . . .N(5) C(9) N(6) 107.5(5) yes . . .N(5) C(10) C(11) 108.7(5) yes . . .N(6) C(11) C(10) 106.2(5) yes . . .O(2) C(13) O(2) 35.6(13) yes . . 10_665O(2) C(13) C(13) 81(3) yes . . 10_665O(2) C(13) C(13) 57(2) yes 10_665 . 10_665N(1) B(1) N(3) 111.2(5) yes . . .N(1) B(1) N(5) 110.9(5) yes . . .N(3) B(1) N(5) 111.5(5) yes . . .N(1) C(2) H(2) 125.824 no . . .C(3) C(2) H(2) 125.802 no . . .N(2) C(3) H(3) 126.482 no . . .C(2) C(3) H(3) 126.486 no . . .N(2) C(4) H(4A) 109.475 no . . .N(2) C(4) H(4B) 109.464 no . . .

N(2) C(4) H(4C) 109.476 no . . .H(4A) C(4) H(4B) 109.466 no . . .H(4A) C(4) H(4C) 109.475 no . . .H(4B) C(4) H(4C) 109.471 no . . .N(3) C(6) H(6) 126.430 no . . .C(7) C(6) H(6) 126.405 no . . .N(4) C(7) H(7) 126.205 no . . .C(6) C(7) H(7) 126.238 no . . .N(4) C(8) H(8A) 109.469 no . . .N(4) C(8) H(8B) 109.477 no . . .N(4) C(8) H(8C) 109.481 no . . .H(8A) C(8) H(8B) 109.467 no . . .H(8A) C(8) H(8C) 109.463 no . . .H(8B) C(8) H(8C) 109.471 no . . .N(5) C(10) H(10) 125.672 no . . .C(11) C(10) H(10) 125.656 no . . .N(6) C(11) H(11) 126.886 no . . .C(10) C(11) H(11) 126.911 no . . .N(6) C(12) H(12A) 109.454 no . . .N(6) C(12) H(12B) 109.481 no . . .N(6) C(12) H(12C) 109.467 no . . .H(12A) C(12) H(12B) 109.467 no . . .H(12A) C(12) H(12C) 109.473 no . . .H(12B) C(12) H(12C) 109.485 no . . .N(1) B(1) H(1) 107.686 no . . .N(3) B(1) H(1) 107.679 no . . .N(5) B(1) H(1) 107.695 no . . .

loop__geom_torsion_atom_site_label_1_geom_torsion_atom_site_label_2_geom_torsion_atom_site_label_3_geom_torsion_atom_site_label_4_geom_torsion_geom_torsion_publ_flag_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2_geom_torsion_site_symmetry_3_geom_torsion_site_symmetry_4Mo(1) Mo(1) Mo(1) Mo(1) -0.000(10) no 2_555 . 3_555 2_555Mo(1) Mo(1) Mo(1) S(1) 65.651(14) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) S(2) -38.460(15) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(2) -129.163(19) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) S(3) 70.10(3) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(4) -118.29(3) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(5) 153.782(19) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) O(1) -33.158(16) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) O(1) -133.28(2) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) Mo(1) -0.000(10) no 3_555 . 2_555 3_555Mo(1) Mo(1) Mo(1) S(1) -65.651(14) no 3_555 . 2_555 .Mo(1) Mo(1) Mo(1) S(2) 129.163(19) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(2) 38.748(15) no 3_555 . 2_555 3_555Mo(1) Mo(1) Mo(1) S(3) -140.002(19) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(4) 127.65(3) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(5) -47.89(3) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) O(1) 133.28(2) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) O(1) 30.360(14) no 3_555 . 2_555 3_555Mo(1) Mo(1) S(1) Mo(1) 0.000(11) no 2_555 . . 2_555Mo(1) Mo(1) S(1) Mo(1) -75.82(3) no 2_555 . . 3_555S(1) Mo(1) Mo(1) Mo(1) 65.65(4) no . . 2_555 3_555S(1) Mo(1) Mo(1) S(1) 0.00(4) no . . 2_555 .S(1) Mo(1) Mo(1) S(2) -165.19(4) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(2) 104.40(4) no . . 2_555 3_555S(1) Mo(1) Mo(1) S(3) -74.35(4) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(4) -166.70(5) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(5) 17.76(5) no . . 2_555 2_555S(1) Mo(1) Mo(1) O(1) -161.07(4) no . . 2_555 2_555S(1) Mo(1) Mo(1) O(1) 96.01(4) no . . 2_555 3_555Mo(1) Mo(1) S(2) Mo(1) 42.64(5) no 2_555 . . 3_555S(2) Mo(1) Mo(1) Mo(1) -38.46(6) no . . 2_555 3_555S(2) Mo(1) Mo(1) S(1) -104.11(6) no . . 2_555 .S(2) Mo(1) Mo(1) S(2) 90.70(6) no . . 2_555 2_555

S(2) Mo(1) Mo(1) S(2) 0.29(6) no . . 2_555 3_555S(2) Mo(1) Mo(1) S(3) -178.46(6) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(4) 89.19(6) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(5) -86.35(7) no . . 2_555 2_555S(2) Mo(1) Mo(1) O(1) 94.82(6) no . . 2_555 2_555S(2) Mo(1) Mo(1) O(1) -8.10(6) no . . 2_555 3_555Mo(1) Mo(1) S(2) Mo(1) 0.000(11) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) Mo(1) -129.16(8) no 2_555 . 2_555 3_555S(2) Mo(1) Mo(1) S(1) 165.19(8) no 2_555 . 2_555 .S(2) Mo(1) Mo(1) S(2) 0.00(8) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(2) -90.41(8) no 2_555 . 2_555 3_555S(2) Mo(1) Mo(1) S(3) 90.83(8) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(4) -1.52(8) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(5) -177.05(8) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) O(1) 4.12(8) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) O(1) -98.80(8) no 2_555 . 2_555 3_555Mo(1) Mo(1) S(3) C(1) 178.10(3) no 2_555 . . .S(3) Mo(1) Mo(1) Mo(1) 70.10(5) no . . 2_555 3_555S(3) Mo(1) Mo(1) S(1) 4.45(5) no . . 2_555 .S(3) Mo(1) Mo(1) S(2) -160.74(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(2) 108.85(5) no . . 2_555 3_555S(3) Mo(1) Mo(1) S(3) -69.90(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(4) -162.25(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(5) 22.21(7) no . . 2_555 2_555S(3) Mo(1) Mo(1) O(1) -156.62(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) O(1) 100.46(5) no . . 2_555 3_555Mo(1) Mo(1) S(4) C(5) -85.98(9) no 2_555 . . .S(4) Mo(1) Mo(1) Mo(1) -118.29(6) no . . 2_555 3_555S(4) Mo(1) Mo(1) S(1) 176.06(6) no . . 2_555 .S(4) Mo(1) Mo(1) S(2) 10.87(6) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(2) -79.54(6) no . . 2_555 3_555S(4) Mo(1) Mo(1) S(3) 101.71(6) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(4) 9.36(7) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(5) -166.18(6) no . . 2_555 2_555S(4) Mo(1) Mo(1) O(1) 14.99(6) no . . 2_555 2_555S(4) Mo(1) Mo(1) O(1) -87.93(6) no . . 2_555 3_555

Mo(1) Mo(1) S(5) C(9) -134.17(6) no 2_555 . . .S(5) Mo(1) Mo(1) Mo(1) 153.78(4) no . . 2_555 3_555S(5) Mo(1) Mo(1) S(1) 88.13(3) no . . 2_555 .S(5) Mo(1) Mo(1) S(2) -77.05(3) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(2) -167.47(4) no . . 2_555 3_555S(5) Mo(1) Mo(1) S(3) 13.78(4) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(4) -78.57(4) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(5) 105.90(5) no . . 2_555 2_555S(5) Mo(1) Mo(1) O(1) -72.94(4) no . . 2_555 2_555S(5) Mo(1) Mo(1) O(1) -175.86(4) no . . 2_555 3_555Mo(1) Mo(1) O(1) Mo(1) 39.4(5) no 2_555 . . 3_555O(1) Mo(1) Mo(1) Mo(1) -33.2(5) no . . 2_555 3_555O(1) Mo(1) Mo(1) S(1) -98.8(5) no . . 2_555 .O(1) Mo(1) Mo(1) S(2) 96.0(5) no . . 2_555 2_555O(1) Mo(1) Mo(1) S(2) 5.6(5) no . . 2_555 3_555O(1) Mo(1) Mo(1) S(3) -173.2(5) no . . 2_555 2_555O(1) Mo(1) Mo(1) S(4) 94.5(5) no . . 2_555 2_555O(1) Mo(1) Mo(1) S(5) -81.0(5) no . . 2_555 2_555O(1) Mo(1) Mo(1) O(1) 100.1(5) no . . 2_555 2_555O(1) Mo(1) Mo(1) O(1) -2.8(5) no . . 2_555 3_555Mo(1) Mo(1) O(1) Mo(1) 0.000(13) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) Mo(1) -133.3(7) no 2_555 . 2_555 3_555O(1) Mo(1) Mo(1) S(1) 161.1(7) no 2_555 . 2_555 .O(1) Mo(1) Mo(1) S(2) -4.1(7) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) S(2) -94.5(7) no 2_555 . 2_555 3_555O(1) Mo(1) Mo(1) S(3) 86.7(7) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) S(4) -5.6(7) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) S(5) 178.8(7) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) O(1) 0.0(7) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) O(1) -102.9(7) no 2_555 . 2_555 3_555Mo(1) Mo(1) S(1) Mo(1) 75.82(3) no 3_555 . . 2_555Mo(1) Mo(1) S(1) Mo(1) 0.000(11) no 3_555 . . 3_555S(1) Mo(1) Mo(1) Mo(1) -65.65(4) no . . 3_555 2_555S(1) Mo(1) Mo(1) S(1) 0.00(4) no . . 3_555 .S(1) Mo(1) Mo(1) S(2) -104.11(4) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(2) 165.19(4) no . . 3_555 .

S(1) Mo(1) Mo(1) S(3) 4.45(4) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(4) 176.06(5) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(5) 88.13(4) no . . 3_555 3_555S(1) Mo(1) Mo(1) O(1) -98.81(4) no . . 3_555 3_555S(1) Mo(1) Mo(1) O(1) 161.07(4) no . . 3_555 .Mo(1) Mo(1) S(2) Mo(1) -0.000(12) no 3_555 . . 3_555S(2) Mo(1) Mo(1) Mo(1) 129.16(8) no . . 3_555 2_555S(2) Mo(1) Mo(1) S(1) -165.19(8) no . . 3_555 .S(2) Mo(1) Mo(1) S(2) 90.70(8) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(2) 0.00(8) no . . 3_555 .S(2) Mo(1) Mo(1) S(3) -160.74(8) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(4) 10.87(8) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(5) -77.05(8) no . . 3_555 3_555S(2) Mo(1) Mo(1) O(1) 96.00(8) no . . 3_555 3_555S(2) Mo(1) Mo(1) O(1) -4.12(8) no . . 3_555 .Mo(1) Mo(1) S(2) Mo(1) -42.68(5) no 3_555 . 2_555 2_555S(2) Mo(1) Mo(1) Mo(1) 38.75(7) no 2_555 . 3_555 2_555S(2) Mo(1) Mo(1) S(1) 104.40(7) no 2_555 . 3_555 .S(2) Mo(1) Mo(1) S(2) 0.29(7) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(2) -90.41(7) no 2_555 . 3_555 .S(2) Mo(1) Mo(1) S(3) 108.85(7) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(4) -79.54(7) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(5) -167.47(7) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) O(1) 5.59(7) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) O(1) -94.53(7) no 2_555 . 3_555 .Mo(1) Mo(1) S(3) C(1) -126.16(5) no 3_555 . . .S(3) Mo(1) Mo(1) Mo(1) -140.00(3) no . . 3_555 2_555S(3) Mo(1) Mo(1) S(1) -74.35(3) no . . 3_555 .S(3) Mo(1) Mo(1) S(2) -178.46(3) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(2) 90.83(3) no . . 3_555 .S(3) Mo(1) Mo(1) S(3) -69.90(4) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(4) 101.71(4) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(5) 13.78(3) no . . 3_555 3_555S(3) Mo(1) Mo(1) O(1) -173.16(3) no . . 3_555 3_555S(3) Mo(1) Mo(1) O(1) 86.72(3) no . . 3_555 .Mo(1) Mo(1) S(4) C(5) -172.59(5) no 3_555 . . .

S(4) Mo(1) Mo(1) Mo(1) 127.65(6) no . . 3_555 2_555S(4) Mo(1) Mo(1) S(1) -166.70(6) no . . 3_555 .S(4) Mo(1) Mo(1) S(2) 89.19(6) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(2) -1.52(6) no . . 3_555 .S(4) Mo(1) Mo(1) S(3) -162.25(6) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(4) 9.36(7) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(5) -78.57(6) no . . 3_555 3_555S(4) Mo(1) Mo(1) O(1) 94.49(6) no . . 3_555 3_555S(4) Mo(1) Mo(1) O(1) -5.64(6) no . . 3_555 .Mo(1) Mo(1) S(5) C(9) -94.12(8) no 3_555 . . .S(5) Mo(1) Mo(1) Mo(1) -47.89(6) no . . 3_555 2_555S(5) Mo(1) Mo(1) S(1) 17.76(6) no . . 3_555 .S(5) Mo(1) Mo(1) S(2) -86.35(6) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(2) -177.05(6) no . . 3_555 .S(5) Mo(1) Mo(1) S(3) 22.21(8) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(4) -166.18(6) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(5) 105.90(6) no . . 3_555 3_555S(5) Mo(1) Mo(1) O(1) -81.05(6) no . . 3_555 3_555S(5) Mo(1) Mo(1) O(1) 178.83(7) no . . 3_555 .Mo(1) Mo(1) O(1) Mo(1) -0.000(12) no 3_555 . . 3_555O(1) Mo(1) Mo(1) Mo(1) 133.3(7) no . . 3_555 2_555O(1) Mo(1) Mo(1) S(1) -161.1(7) no . . 3_555 .O(1) Mo(1) Mo(1) S(2) 94.8(7) no . . 3_555 3_555O(1) Mo(1) Mo(1) S(2) 4.1(7) no . . 3_555 .O(1) Mo(1) Mo(1) S(3) -156.6(7) no . . 3_555 3_555O(1) Mo(1) Mo(1) S(4) 15.0(7) no . . 3_555 3_555O(1) Mo(1) Mo(1) S(5) -72.9(7) no . . 3_555 3_555O(1) Mo(1) Mo(1) O(1) 100.1(7) no . . 3_555 3_555O(1) Mo(1) Mo(1) O(1) 0.0(7) no . . 3_555 .Mo(1) Mo(1) O(1) Mo(1) -39.1(6) no 3_555 . 2_555 2_555O(1) Mo(1) Mo(1) Mo(1) 30.4(5) no 2_555 . 3_555 2_555O(1) Mo(1) Mo(1) S(1) 96.0(5) no 2_555 . 3_555 .O(1) Mo(1) Mo(1) S(2) -8.1(5) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) S(2) -98.8(5) no 2_555 . 3_555 .O(1) Mo(1) Mo(1) S(3) 100.5(5) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) S(4) -87.9(5) no 2_555 . 3_555 3_555

O(1) Mo(1) Mo(1) S(5) -175.9(5) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) O(1) -2.8(5) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) O(1) -102.9(5) no 2_555 . 3_555 .S(1) Mo(1) S(2) Mo(1) -12.49(7) no . . . 3_555S(2) Mo(1) S(1) Mo(1) 88.02(7) no . . . 2_555S(2) Mo(1) S(1) Mo(1) 12.20(7) no . . . 3_555S(1) Mo(1) S(2) Mo(1) 12.52(7) no . . 2_555 2_555S(2) Mo(1) S(1) Mo(1) -12.30(7) no 2_555 . . 2_555S(2) Mo(1) S(1) Mo(1) -88.11(7) no 2_555 . . 3_555S(1) Mo(1) S(3) C(1) -178.25(6) no . . . .S(3) Mo(1) S(1) Mo(1) -176.98(4) no . . . 2_555S(3) Mo(1) S(1) Mo(1) 107.20(4) no . . . 3_555S(1) Mo(1) S(5) C(9) -79.74(7) no . . . .S(5) Mo(1) S(1) Mo(1) -93.73(4) no . . . 2_555S(5) Mo(1) S(1) Mo(1) -169.55(4) no . . . 3_555S(1) Mo(1) O(1) Mo(1) -15.6(6) no . . . 3_555O(1) Mo(1) S(1) Mo(1) 90.1(6) no . . . 2_555O(1) Mo(1) S(1) Mo(1) 14.3(6) no . . . 3_555S(1) Mo(1) O(1) Mo(1) 15.4(6) no . . 2_555 2_555O(1) Mo(1) S(1) Mo(1) -13.1(5) no 2_555 . . 2_555O(1) Mo(1) S(1) Mo(1) -88.9(5) no 2_555 . . 3_555S(2) Mo(1) S(2) Mo(1) -95.65(7) no . . 2_555 2_555S(2) Mo(1) S(2) Mo(1) 96.03(8) no 2_555 . . 3_555S(2) Mo(1) S(3) C(1) -72.99(8) no . . . .S(3) Mo(1) S(2) Mo(1) -97.37(6) no . . . 3_555S(2) Mo(1) S(4) C(5) -173.82(11) no . . . .S(4) Mo(1) S(2) Mo(1) 178.81(8) no . . . 3_555S(2) Mo(1) O(1) Mo(1) -91.8(5) no . . 2_555 2_555O(1) Mo(1) S(2) Mo(1) 87.0(5) no 2_555 . . 3_555S(2) Mo(1) S(4) C(5) -77.25(10) no 2_555 . . .S(4) Mo(1) S(2) Mo(1) -172.51(7) no . . 2_555 2_555S(2) Mo(1) S(5) C(9) 173.87(10) no 2_555 . . .S(5) Mo(1) S(2) Mo(1) 100.46(6) no . . 2_555 2_555S(2) Mo(1) O(1) Mo(1) 92.9(5) no 2_555 . . 3_555O(1) Mo(1) S(2) Mo(1) -91.5(5) no . . 2_555 2_555S(3) Mo(1) S(4) C(5) 88.36(8) no . . . .

S(4) Mo(1) S(3) C(1) 3.87(6) no . . . .S(3) Mo(1) S(5) C(9) 3.46(7) no . . . .S(5) Mo(1) S(3) C(1) 90.58(6) no . . . .S(3) Mo(1) O(1) Mo(1) -99.5(5) no . . . 3_555O(1) Mo(1) S(3) C(1) -77.8(5) no . . . .S(4) Mo(1) S(5) C(9) 89.30(8) no . . . .S(5) Mo(1) S(4) C(5) 4.75(8) no . . . .S(4) Mo(1) O(1) Mo(1) 175.7(6) no . . . 3_555O(1) Mo(1) S(4) C(5) -176.8(6) no . . . .S(4) Mo(1) O(1) Mo(1) -169.7(5) no . . 2_555 2_555O(1) Mo(1) S(4) C(5) -75.6(5) no 2_555 . . .S(5) Mo(1) O(1) Mo(1) 104.7(6) no . . 2_555 2_555O(1) Mo(1) S(5) C(9) -176.4(5) no 2_555 . . .O(1) Mo(1) O(1) Mo(1) -87.1(8) no . . 2_555 2_555O(1) Mo(1) O(1) Mo(1) 83.5(7) no 2_555 . . 3_555Mo(1) S(3) C(1) N(1) -87.4(4) no . . . .Mo(1) S(3) C(1) N(2) 97.0(4) no . . . .Mo(1) S(4) C(5) N(3) -78.8(6) no . . . .Mo(1) S(4) C(5) N(4) 102.2(5) no . . . .Mo(1) S(5) C(9) N(5) -81.8(5) no . . . .Mo(1) S(5) C(9) N(6) 101.7(4) no . . . .O(2) O(2) C(13) O(2) 0.0(12) no 10_665 . . 10_665O(2) O(2) C(13) C(13) -43(2) no 10_665 . . 10_665C(13) O(2) O(2) C(13) 32.7(15) no . . 10_665 10_665C(13) O(2) O(2) C(13) 0.0(11) no . . 10_665 .O(2) O(2) C(13) O(2) -0.0(14) no 10_665 . 10_665 10_665O(2) O(2) C(13) C(13) 127(2) no 10_665 . 10_665 .C(13) O(2) O(2) C(13) 0.0(11) no 10_665 . 10_665 10_665C(13) O(2) O(2) C(13) -32.7(15) no 10_665 . 10_665 .C(13) O(2) C(13) O(2) -127(3) no . . 10_665 10_665C(13) O(2) C(13) C(13) -0.0(17) no . . 10_665 .C(13) O(2) C(13) O(2) 43(2) no 10_665 . . 10_665C(13) O(2) C(13) C(13) 0.0(14) no 10_665 . . 10_665O(3) O(3) O(4) O(3) 0.0(5) no 4_565 . . 4_565O(4) O(3) O(3) O(4) 0.0 no . . 4_565 .C(1) N(1) C(2) C(3) -0.2(6) no . . . .

C(2) N(1) C(1) S(3) -176.6(4) no . . . .C(2) N(1) C(1) N(2) -0.6(6) no . . . .C(1) N(1) B(1) N(3) 84.3(7) no . . . .C(1) N(1) B(1) N(5) -40.4(8) no . . . .B(1) N(1) C(1) S(3) 17.0(9) no . . . .B(1) N(1) C(1) N(2) -167.0(5) no . . . .C(2) N(1) B(1) N(3) -80.5(6) no . . . .C(2) N(1) B(1) N(5) 154.8(5) no . . . .B(1) N(1) C(2) C(3) 167.6(5) no . . . .C(1) N(2) C(3) C(2) -1.3(6) no . . . .C(3) N(2) C(1) S(3) 177.4(4) no . . . .C(3) N(2) C(1) N(1) 1.1(6) no . . . .C(4) N(2) C(1) S(3) -6.7(8) no . . . .C(4) N(2) C(1) N(1) 177.0(5) no . . . .C(4) N(2) C(3) C(2) -177.2(5) no . . . .C(5) N(3) C(6) C(7) 0.9(7) no . . . .C(6) N(3) C(5) S(4) 178.9(5) no . . . .C(6) N(3) C(5) N(4) -2.1(7) no . . . .C(5) N(3) B(1) N(1) -29.3(9) no . . . .C(5) N(3) B(1) N(5) 95.0(7) no . . . .B(1) N(3) C(5) S(4) 5.4(10) no . . . .B(1) N(3) C(5) N(4) -175.5(5) no . . . .C(6) N(3) B(1) N(1) 157.8(5) no . . . .C(6) N(3) B(1) N(5) -77.9(6) no . . . .B(1) N(3) C(6) C(7) 175.4(5) no . . . .C(5) N(4) C(7) C(6) -1.8(9) no . . . .C(7) N(4) C(5) S(4) -178.5(6) no . . . .C(7) N(4) C(5) N(3) 2.4(9) no . . . .C(8) N(4) C(5) S(4) -0.3(12) no . . . .C(8) N(4) C(5) N(3) -179.4(8) no . . . .C(8) N(4) C(7) C(6) 180.0(8) no . . . .C(9) N(5) C(10) C(11) -0.4(6) no . . . .C(10) N(5) C(9) S(5) -176.7(4) no . . . .C(10) N(5) C(9) N(6) 0.2(6) no . . . .C(9) N(5) B(1) N(1) 90.7(7) no . . . .C(9) N(5) B(1) N(3) -33.8(8) no . . . .

B(1) N(5) C(9) S(5) 10.8(9) no . . . .B(1) N(5) C(9) N(6) -172.3(5) no . . . .C(10) N(5) B(1) N(1) -80.9(6) no . . . .C(10) N(5) B(1) N(3) 154.6(5) no . . . .B(1) N(5) C(10) C(11) 172.9(4) no . . . .C(9) N(6) C(11) C(10) -0.2(6) no . . . .C(11) N(6) C(9) S(5) 177.1(4) no . . . .C(11) N(6) C(9) N(5) 0.0(6) no . . . .C(12) N(6) C(9) S(5) -6.3(8) no . . . .C(12) N(6) C(9) N(5) 176.7(4) no . . . .C(12) N(6) C(11) C(10) -176.9(4) no . . . .N(1) C(2) C(3) N(2) 0.9(7) no . . . .N(3) C(6) C(7) N(4) 0.6(9) no . . . .N(5) C(10) C(11) N(6) 0.4(6) no . . . .O(2) C(13) C(13) O(2) 28.1(13) no . . 10_665 10_665O(2) C(13) C(13) O(2) 0.0(7) no . . 10_665 .O(2) C(13) C(13) O(2) 0.0(7) no 10_665 . 10_665 10_665O(2) C(13) C(13) O(2) -28.1(13) no 10_665 . 10_665 .

loop__geom_contact_atom_site_label_1_geom_contact_atom_site_label_2_geom_contact_distance_geom_contact_publ_flag_geom_contact_site_symmetry_1_geom_contact_site_symmetry_2S(1) S(3) 3.2391(17) no . 2_555S(1) S(3) 3.2391(17) no . 3_555S(1) S(5) 3.5267(19) no . 2_555S(1) S(5) 3.5267(19) no . 3_555S(1) O(1) 3.300(18) no . 3_555S(3) S(5) 3.3790(19) no . 3_555S(3) N(5) 3.161(5) no . .S(3) N(6) 3.595(5) no . .S(3) C(4) 3.171(6) no . .S(3) C(9) 3.023(6) no . .

S(3) B(1) 3.456(7) no . .S(4) N(1) 3.171(5) no . .S(4) N(2) 3.451(5) no . .S(4) C(1) 2.985(6) no . .S(4) C(8) 3.144(11) no . .S(4) B(1) 3.495(7) no . .S(5) N(3) 3.098(5) no . .S(5) C(4) 3.549(6) no . 2_555S(5) C(5) 3.084(7) no . .S(5) C(12) 3.189(6) no . .S(5) B(1) 3.419(7) no . .N(1) C(5) 3.101(9) no . .N(1) C(9) 3.464(7) no . .N(1) C(10) 3.316(8) no . .N(3) C(1) 3.424(8) no . .N(3) C(2) 3.308(8) no . .N(3) C(9) 3.088(7) no . .N(5) C(1) 3.115(7) no . .N(5) C(5) 3.517(8) no . .N(5) C(6) 3.231(8) no . .C(1) C(5) 3.575(9) no . .Cl(1) O(3) 2.612(12) no . .Cl(1) O(3) 3.127(12) no . 4_565Cl(1) O(3) 3.127(12) no . 10_665Cl(1) O(3) 2.612(12) no . 12_655Cl(2) O(3) 3.00(2) no . .Cl(2) O(3) 3.58(2) no . 4_565Cl(2) O(3) 3.58(2) no . 10_665Cl(2) O(3) 3.00(2) no . 12_655O(2) O(3) 3.13(2) no . 4_565O(2) O(3) 3.47(2) no . 12_655O(2) O(6) 3.59(2) no . .O(2) C(11) 3.59(2) no . .O(3) Cl(1) 2.612(12) no . .O(3) Cl(1) 3.127(12) no . 4_565O(3) Cl(2) 3.00(2) no . .

O(3) Cl(2) 3.58(2) no . 4_565O(3) O(2) 3.13(2) no . 4_565O(3) O(2) 3.47(2) no . 12_655O(3) C(10) 3.357(12) no . 12_655O(5) O(6) 3.42(3) no . 10_665O(5) C(13) 2.78(5) no . .O(5) C(13) 3.57(4) no . 10_665O(6) O(2) 3.59(2) no . .O(6) O(5) 3.42(3) no . 10_665O(6) O(6) 2.802(14) no . 10_665O(6) C(8) 3.557(15) no . 19_555O(6) C(11) 3.320(12) no . .O(6) C(13) 2.08(4) no . .O(6) C(13) 2.77(3) no . 10_665N(2) C(6) 3.269(9) no . 19_555N(5) C(3) 3.529(7) no . 18_555N(6) C(3) 3.497(8) no . 18_555C(1) C(6) 3.438(9) no . 19_555C(1) C(7) 3.533(11) no . 19_555C(2) C(9) 3.531(8) no . 23_554C(3) N(5) 3.529(7) no . 23_554C(3) N(6) 3.497(8) no . 23_554C(3) C(9) 3.519(8) no . 23_554C(3) C(10) 3.517(9) no . 23_554C(3) C(11) 3.514(9) no . 23_554C(6) N(2) 3.269(9) no . 21_554C(6) C(1) 3.438(9) no . 21_554C(7) C(1) 3.533(11) no . 21_554C(8) O(6) 3.557(15) no . 21_554C(8) C(13) 3.49(3) no . 20_545C(8) C(13) 3.52(3) no . 21_554C(9) C(2) 3.531(8) no . 18_555C(9) C(3) 3.519(8) no . 18_555C(10) O(3) 3.357(12) no . 12_655C(10) C(3) 3.517(9) no . 18_555C(11) O(2) 3.59(2) no . .

C(11) O(6) 3.320(12) no . .C(11) C(3) 3.514(9) no . 18_555C(11) C(13) 3.10(3) no . .C(13) O(5) 2.78(5) no . .C(13) O(5) 3.57(4) no . 10_665C(13) O(6) 2.08(4) no . .C(13) O(6) 2.77(3) no . 10_665C(13) C(8) 3.49(3) no . 17_555C(13) C(8) 3.52(3) no . 19_555C(13) C(11) 3.10(3) no . .S(1) H(12B) 2.9926 no . .S(1) H(12B) 2.9926 no . 2_555S(1) H(12B) 2.9926 no . 3_555S(2) H(4C) 2.9641 no . .S(2) H(8B) 2.7607 no . 3_555S(3) H(4B) 2.8590 no . .S(3) H(4C) 3.3627 no . .S(3) H(12A) 3.3905 no . 3_555S(3) H(12B) 3.4833 no . 3_555S(4) H(8A) 3.0592 no . .S(4) H(8B) 3.0780 no . .S(5) H(4B) 2.8523 no . 2_555S(5) H(4C) 3.3771 no . 2_555S(5) H(12A) 3.0765 no . .S(5) H(12B) 3.1566 no . .O(1) H(4C) 3.0539 no . .O(1) H(8B) 3.1429 no . 3_555N(1) H(3) 3.1350 no . .N(1) H(10) 3.4342 no . .N(2) H(2) 3.1085 no . .N(3) H(2) 3.4537 no . .N(3) H(7) 3.0922 no . .N(4) H(6) 3.1085 no . .N(5) H(6) 3.2958 no . .N(5) H(11) 3.1487 no . .N(6) H(10) 3.0952 no . .

C(1) H(1) 3.3429 no . .C(1) H(2) 3.1316 no . .C(1) H(3) 3.1376 no . .C(1) H(4A) 3.2334 no . .C(1) H(4B) 2.6629 no . .C(1) H(4C) 2.8561 no . .C(2) H(1) 2.6722 no . .C(3) H(4A) 2.6081 no . .C(3) H(4B) 3.2208 no . .C(3) H(4C) 2.9964 no . .C(4) H(3) 2.8135 no . .C(5) H(1) 3.3106 no . .C(5) H(6) 3.1042 no . .C(5) H(7) 3.0892 no . .C(5) H(8A) 2.7655 no . .C(5) H(8B) 2.7720 no . .C(5) H(8C) 3.2477 no . .C(6) H(1) 2.6186 no . .C(7) H(8A) 3.1577 no . .C(7) H(8B) 3.1305 no . .C(7) H(8C) 2.6097 no . .C(8) H(7) 2.8278 no . .C(9) H(1) 3.3190 no . .C(9) H(10) 3.1268 no . .C(9) H(11) 3.1480 no . .C(9) H(12A) 2.7756 no . .C(9) H(12B) 2.7770 no . .C(9) H(12C) 3.2738 no . .C(10) H(1) 2.6769 no . .C(11) H(12A) 3.1475 no . .C(11) H(12B) 3.1084 no . .C(11) H(12C) 2.5850 no . .C(12) H(11) 2.8148 no . .B(1) H(2) 2.8173 no . .B(1) H(6) 2.7395 no . .B(1) H(10) 2.8198 no . .

H(1) H(2) 2.6090 no . .H(1) H(6) 2.5586 no . .H(1) H(10) 2.6238 no . .H(2) H(3) 2.4415 no . .H(3) H(4A) 2.5834 no . .H(3) H(4C) 3.2573 no . .H(4C) H(8B) 3.1842 no . 3_555H(6) H(7) 2.4477 no . .H(7) H(8A) 3.4875 no . .H(7) H(8B) 3.4435 no . .H(7) H(8C) 2.5582 no . .H(10) H(11) 2.4568 no . .H(11) H(12A) 3.4758 no . .H(11) H(12B) 3.4312 no . .H(11) H(12C) 2.5364 no . .H(12B) H(12B) 3.5326 no . 2_555H(12B) H(12B) 3.5326 no . 3_555Cl(1) H(1) 3.5795 no . .Cl(1) H(1) 3.5795 no . 12_655Cl(1) H(3) 3.3605 no . 18_555Cl(1) H(3) 3.3605 no . 21_554Cl(1) H(4A) 3.0322 no . 18_555Cl(1) H(4A) 3.0322 no . 21_554Cl(1) H(10) 3.1291 no . .Cl(1) H(10) 3.1291 no . 12_655Cl(2) H(1) 3.3612 no . .Cl(2) H(1) 3.3612 no . 12_655Cl(2) H(3) 2.9359 no . 18_555Cl(2) H(3) 2.9359 no . 21_554Cl(2) H(4A) 2.8482 no . 18_555Cl(2) H(4A) 2.8482 no . 21_554Cl(2) H(10) 3.1579 no . .Cl(2) H(10) 3.1579 no . 12_655S(4) H(12A) 3.1629 no . 23_554S(4) H(12C) 3.3916 no . 23_554S(5) H(2) 3.0721 no . 18_555

O(2) H(4A) 3.4567 no . 18_555O(2) H(4C) 3.5778 no . 18_555O(2) H(8C) 2.9023 no . 17_555O(2) H(8C) 3.4446 no . 19_555O(2) H(10) 3.1334 no . .O(2) H(10) 3.1693 no . 10_665O(2) H(11) 3.0535 no . .O(2) H(11) 3.3248 no . 10_665O(3) H(1) 3.4484 no . 12_655O(3) H(7) 2.9544 no . 14_554O(3) H(10) 2.4406 no . 12_655O(4) H(2) 3.5767 no . 10_665O(4) H(2) 3.5767 no . 12_655O(4) H(7) 2.9150 no . 14_554O(4) H(7) 2.9150 no . 17_555O(4) H(10) 3.2931 no . 10_665O(4) H(10) 3.2931 no . 12_655O(5) H(8B) 3.0971 no . 17_555O(5) H(11) 3.0600 no . .O(5) H(12C) 3.1765 no . .O(6) H(8A) 3.3235 no . 19_555O(6) H(8C) 3.0910 no . 19_555O(6) H(11) 2.4271 no . .O(6) H(12C) 3.1674 no . .N(1) H(6) 3.5574 no . 19_555N(1) H(7) 3.3042 no . 19_555N(2) H(6) 2.7869 no . 19_555N(3) H(4B) 3.4196 no . 21_554N(3) H(12A) 3.5310 no . 23_554N(4) H(12A) 3.2801 no . 23_554N(5) H(3) 2.8147 no . 18_555N(6) H(2) 3.5645 no . 18_555N(6) H(3) 3.2111 no . 18_555C(1) H(6) 3.2238 no . 19_555C(1) H(7) 3.4109 no . 19_555C(2) H(4B) 3.5763 no . 21_554

C(2) H(6) 3.3865 no . 19_555C(3) H(6) 2.9315 no . 19_555C(3) H(6) 3.5150 no . 23_554C(4) H(1) 3.1991 no . 19_555C(4) H(6) 3.2528 no . 19_555C(5) H(12A) 3.0008 no . 23_554C(6) H(2) 3.3938 no . 18_555C(6) H(4B) 3.3057 no . 21_554C(7) H(10) 3.4063 no . 21_554C(8) H(11) 3.3262 no . 21_554C(9) H(2) 3.1314 no . 18_555C(9) H(3) 3.1078 no . 18_555C(10) H(3) 2.7480 no . 18_555C(10) H(7) 2.9428 no . 19_555C(10) H(8C) 3.2520 no . 19_555C(11) H(3) 3.0241 no . 18_555C(11) H(8C) 2.9383 no . 19_555C(12) H(8A) 3.5017 no . 18_555C(13) H(8B) 3.2626 no . 17_555C(13) H(8C) 2.8596 no . 17_555C(13) H(8C) 2.7136 no . 19_555C(13) H(10) 3.4835 no . .C(13) H(11) 2.2832 no . .C(13) H(11) 3.3531 no . 10_665B(1) H(4B) 3.4865 no . 21_554H(1) Cl(1) 3.5795 no . .H(1) Cl(2) 3.3612 no . .H(1) O(3) 3.4484 no . 12_655H(1) C(4) 3.1991 no . 21_554H(1) H(3) 3.4952 no . 18_555H(1) H(4A) 2.7751 no . 21_554H(1) H(4B) 2.8191 no . 21_554H(2) S(5) 3.0721 no . 23_554H(2) O(4) 3.5767 no . 10_665H(2) N(6) 3.5645 no . 23_554H(2) C(6) 3.3938 no . 23_554

H(2) C(9) 3.1314 no . 23_554H(2) H(4B) 2.8279 no . 21_554H(2) H(6) 3.2448 no . 23_554H(2) H(12A) 3.5089 no . 23_554H(3) Cl(1) 3.3605 no . 19_555H(3) Cl(2) 2.9359 no . 19_555H(3) N(5) 2.8147 no . 23_554H(3) N(6) 3.2111 no . 23_554H(3) C(9) 3.1078 no . 23_554H(3) C(10) 2.7480 no . 23_554H(3) C(11) 3.0241 no . 23_554H(3) H(1) 3.4952 no . 23_554H(3) H(6) 3.2242 no . 19_555H(3) H(6) 3.0590 no . 23_554H(3) H(10) 3.0784 no . 23_554H(3) H(11) 3.5202 no . 23_554H(4A) Cl(1) 3.0322 no . 19_555H(4A) Cl(2) 2.8482 no . 19_555H(4A) O(2) 3.4567 no . 23_554H(4A) H(1) 2.7751 no . 19_555H(4A) H(6) 3.1817 no . 19_555H(4B) N(3) 3.4196 no . 19_555H(4B) C(2) 3.5763 no . 19_555H(4B) C(6) 3.3057 no . 19_555H(4B) B(1) 3.4865 no . 19_555H(4B) H(1) 2.8191 no . 19_555H(4B) H(2) 2.8279 no . 19_555H(4B) H(6) 3.1667 no . 19_555H(4C) O(2) 3.5778 no . 23_554H(6) N(1) 3.5574 no . 21_554H(6) N(2) 2.7869 no . 21_554H(6) C(1) 3.2238 no . 21_554H(6) C(2) 3.3865 no . 21_554H(6) C(3) 3.5150 no . 18_555H(6) C(3) 2.9315 no . 21_554H(6) C(4) 3.2528 no . 21_554

H(6) H(2) 3.2448 no . 18_555H(6) H(3) 3.0590 no . 18_555H(6) H(3) 3.2242 no . 21_554H(6) H(4A) 3.1817 no . 21_554H(6) H(4B) 3.1667 no . 21_554H(7) O(3) 2.9544 no . 15_544H(7) O(4) 2.9150 no . 15_544H(7) N(1) 3.3042 no . 21_554H(7) C(1) 3.4109 no . 21_554H(7) C(10) 2.9428 no . 21_554H(7) H(10) 2.5586 no . 21_554H(8A) O(6) 3.3235 no . 21_554H(8A) C(12) 3.5017 no . 23_554H(8A) H(11) 3.3233 no . 21_554H(8A) H(12A) 3.1283 no . 23_554H(8A) H(12C) 3.1344 no . 23_554H(8B) O(5) 3.0971 no . 20_545H(8B) C(13) 3.2626 no . 20_545H(8C) O(2) 2.9023 no . 20_545H(8C) O(2) 3.4446 no . 21_554H(8C) O(6) 3.0910 no . 21_554H(8C) C(10) 3.2520 no . 21_554H(8C) C(11) 2.9383 no . 21_554H(8C) C(13) 2.8596 no . 20_545H(8C) C(13) 2.7136 no . 21_554H(8C) H(10) 3.1348 no . 21_554H(8C) H(11) 2.5229 no . 21_554H(10) Cl(1) 3.1291 no . .H(10) Cl(2) 3.1579 no . .H(10) O(2) 3.1334 no . .H(10) O(2) 3.1693 no . 10_665H(10) O(3) 2.4406 no . 12_655H(10) O(4) 3.2931 no . 10_665H(10) C(7) 3.4063 no . 19_555H(10) C(13) 3.4835 no . .H(10) H(3) 3.0784 no . 18_555

H(10) H(7) 2.5586 no . 19_555H(10) H(8C) 3.1348 no . 19_555H(11) O(2) 3.0535 no . .H(11) O(2) 3.3248 no . 10_665H(11) O(5) 3.0600 no . .H(11) O(6) 2.4271 no . .H(11) C(8) 3.3262 no . 19_555H(11) C(13) 2.2832 no . .H(11) C(13) 3.3531 no . 10_665H(11) H(3) 3.5202 no . 18_555H(11) H(8A) 3.3233 no . 19_555H(11) H(8C) 2.5229 no . 19_555H(12A) S(4) 3.1629 no . 18_555H(12A) N(3) 3.5310 no . 18_555H(12A) N(4) 3.2801 no . 18_555H(12A) C(5) 3.0008 no . 18_555H(12A) H(2) 3.5089 no . 18_555H(12A) H(8A) 3.1283 no . 18_555H(12C) S(4) 3.3916 no . 18_555H(12C) O(5) 3.1765 no . .H(12C) O(6) 3.1674 no . .H(12C) H(8A) 3.1344 no . 18_555

#==============================================================================


loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x

_platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 823 88 ' ' 2 0.500 0.500 0.500 823 88 ' '_platon_squeeze_details ?

#==============================================================================data_CCDC994353

#==============================================================================# CHEMICAL DATA


#==============================================================================# CRYSTAL DATA_symmetry_cell_setting cubic_symmetry_space_group_name_H-M 'I 2 3'_symmetry_space_group_name_Hall 'I 2 2 3'_symmetry_Int_Tables_number 197loop__symmetry_equiv_pos_site_id_symmetry_equiv_pos_as_xyz1 '+X,+Y,+Z'2 '+Y,+Z,+X'3 '+Z,+X,+Y'

4 '+X,-Y,-Z'5 '+Y,-Z,-X'6 '+Z,-X,-Y'7 '-Y,+Z,-X'8 '-Z,+X,-Y'9 '-Z,-X,+Y'10 '-X,-Y,+Z'11 '-Y,-Z,+X'12 '-X,+Y,-Z'13 '1/2+X,1/2+Y,1/2+Z'14 '1/2+Y,1/2+Z,1/2+X'15 '1/2+Z,1/2+X,1/2+Y'16 '1/2+X,1/2-Y,1/2-Z'17 '1/2+Y,1/2-Z,1/2-X'18 '1/2+Z,1/2-X,1/2-Y'19 '1/2-Y,1/2+Z,1/2-X'20 '1/2-Z,1/2+X,1/2-Y'21 '1/2-Z,1/2-X,1/2+Y'22 '1/2-X,1/2-Y,1/2+Z'23 '1/2-Y,1/2-Z,1/2+X'24 '1/2-X,1/2+Y,1/2-Z'#------------------------------------------------------------------------------_cell_length_a 24.3721(4)_cell_length_b 24.3721(4)_cell_length_c 24.3721(4)_cell_angle_alpha 90.0000_cell_angle_beta 90.0000_cell_angle_gamma 90.0000_cell_volume 14477.1(5)_cell_formula_units_Z 8_cell_measurement_reflns_used 50532_cell_measurement_theta_min 3.13_cell_measurement_theta_max 27.52_cell_measurement_temperature 93#------------------------------------------------------------------------------_exptl_crystal_description unknown

_exptl_crystal_colour unknown_exptl_crystal_size_max 0.100_exptl_crystal_size_mid 0.100_exptl_crystal_size_min 0.100_exptl_crystal_density_diffrn 1.495_exptl_crystal_density_meas ?_exptl_crystal_density_method 'not measured'_exptl_crystal_F_000 6608.00_exptl_absorpt_coefficient_mu 0.947_exptl_absorpt_correction_type multi-scan_exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)'_exptl_absorpt_correction_T_min 0.624_exptl_absorpt_correction_T_max 0.910


_diffrn_ambient_temperature 93_diffrn_radiation_type 'Mo K\a'_diffrn_radiation_wavelength 0.71075_diffrn_measurement_device_type 'Rigaku R-AXIS IV'_diffrn_measurement_method \w_diffrn_detector_area_resol_mean 10.000_diffrn_reflns_number 53296_diffrn_reflns_av_R_equivalents 0.0454_diffrn_reflns_theta_max 26.49_diffrn_reflns_theta_min 3.13_diffrn_reflns_theta_full 26.49_diffrn_measured_fraction_theta_max 0.997_diffrn_measured_fraction_theta_full 0.997_diffrn_reflns_limit_h_min -30_diffrn_reflns_limit_h_max 30_diffrn_reflns_limit_k_min -28_diffrn_reflns_limit_k_max 30_diffrn_reflns_limit_l_min -30

_diffrn_reflns_limit_l_max 30_diffrn_standards_number 0_diffrn_standards_interval_count ._diffrn_standards_decay_% ?

#==============================================================================# REFINEMENT DATA

_refine_special_details; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).;_reflns_number_total 5031_reflns_number_gt 4955_reflns_threshold_expression F^2^>2.0\s(F^2^)_refine_ls_structure_factor_coef Fsqd_refine_ls_R_factor_gt 0.0319_refine_ls_wR_factor_ref 0.0865_refine_ls_number_restraints 1_refine_ls_hydrogen_treatment constr_refine_ls_number_reflns 5031_refine_ls_number_parameters 293_refine_ls_goodness_of_fit_ref 1.146_refine_ls_weighting_scheme calc_refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0427P)^2^+37.2602P] where P=(Fo^2^+2Fc^2^)/3'_atom_sites_solution_hydrogens geom_atom_sites_solution_primary direct_atom_sites_solution_secondary difmap_refine_ls_shift/su_max 0.002_refine_diff_density_max 0.80

_refine_diff_density_min -0.49_refine_ls_extinction_method none_refine_ls_extinction_coef ?_refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2333 Friedel Pairs'_refine_ls_abs_structure_Flack 0.00(4)

loop__atom_type_symbol_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source 'C' 'C' 0.0033 0.0016 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'H' 'H' 0.0000 0.0000 ;International Tables for Crystallography(1992, Vol. C, Table 6.1.1.4); 'O' 'O' 0.0106 0.0060 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'N' 'N' 0.0061 0.0033 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Mo' 'Mo' -1.6832 0.6857 ;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'S' 'S' 0.1246 0.1234 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Cl' 'Cl' 0.1484 0.1585 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'B' 'B' 0.0013 0.0007 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);


loop__atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy_atom_site_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_group

Mo(1) Mo 0.757653(12) 0.756858(12) 0.836899(11) 0.01939(8) Uani 1 24 d . . . Cl(1) Cl 0.5 0.58109(17) 1.0 0.0312(8) Uani 0.5 12 d . . . Cl(2) Cl 0.5 0.6052(6) 1.0 0.045(3) Uani 0.17 12 d . . . S(1) S 0.74236(3) 0.74236(3) 0.74236(3) 0.0184(2) Uani 1 8 d . . . S(2) S 0.85040(15) 0.7521(2) 0.84884(15) 0.0224(5) Uani 0.6666 24 d . . . S(3) S 0.73973(4) 0.65548(3) 0.84326(3) 0.02073(17) Uani 1 24 d . . . S(4) S 0.76721(5) 0.75294(5) 0.94299(4) 0.0397(3) Uani 1 24 d . . . S(5) S 0.65228(4) 0.76404(4) 0.85367(4) 0.02520(19) Uani 1 24 d . . . O(1) O 0.8376(8) 0.7495(12) 0.8391(9) 0.033(5) Uani 0.3333 24 d . . . O(2) O 0.5140(7) 0.4871(9) 0.8651(5) 0.087(8) Uani 0.3333 24 d . . . O(3) O 0.4203(3) 0.5153(3) 1.0255(3) 0.094(2) Uani 0.75 24 d . . . O(4) O 0.3760(5) 0.4986(14) 0.9901(9) 0.060(6) Uani 0.5 12 d . . . O(5) O 0.4835(3) 0.4447(2) 0.7297(3) 0.085(2) Uani 0.75 24 d . . . O(6) O 0.5199(7) 0.4150(7) 0.7060(13) 0.114(10) Uani 0.25 24 d . . . N(1) N 0.70929(13) 0.63681(14) 0.95171(13) 0.0260(7) Uani 1 24 d . . . N(2) N 0.79402(13) 0.61427(13) 0.93176(13) 0.0256(7) Uani 1 24 d . . . N(3) N 0.65997(15) 0.72639(15) 0.97445(13) 0.0339(7) Uani 1 24 d . . . N(4) N 0.6855(2) 0.80988(19) 0.9914(2) 0.0689(17) Uani 1 24 d . . . N(5) N 0.62282(12) 0.66447(13) 0.89930(13) 0.0240(6) Uani 1 24 d . . . N(6) N 0.59646(13) 0.67592(13) 0.81396(13) 0.0243(6) Uani 1 24 d . . . C(1) C 0.74722(15) 0.63621(14) 0.91130(14) 0.0234(7) Uani 1 24 d . . . C(2) C 0.73351(16) 0.61486(17) 0.99873(16) 0.0301(8) Uani 1 24 d . . . C(3) C 0.78546(17) 0.60158(18) 0.98670(15) 0.0305(9) Uani 1 24 d . . . C(4) C 0.84563(16) 0.60864(16) 0.90272(17) 0.0290(8) Uani 1 24 d . . . C(5) C 0.7019(2) 0.76280(19) 0.97022(16) 0.0421(11) Uani 1 24 d . . . C(6) C 0.6159(2) 0.75324(19) 0.99777(19) 0.0464(11) Uani 1 24 d . . . C(7) C 0.6318(3) 0.8055(2) 1.0079(3) 0.074(2) Uani 1 24 d . . . C(8) C 0.7186(4) 0.8601(3) 0.9953(4) 0.104(3) Uani 1 24 d . . . C(9) C 0.62407(14) 0.69949(14) 0.85643(15) 0.0230(7) Uani 1 24 d . . . C(10) C 0.59339(16) 0.61816(16) 0.88279(17) 0.0292(8) Uani 1 24 d . . . C(11) C 0.57694(16) 0.62511(16) 0.83041(17) 0.0281(8) Uani 1 24 d . . . C(12) C 0.58989(16) 0.69946(17) 0.75910(17) 0.0316(8) Uani 1 24 d . . . C(13) C 0.5011(6) 0.4745(7) 0.8074(6) 0.048(3) Uani 0.3333 24 d . . . B(1) B 0.65318(17) 0.66656(19) 0.95496(17) 0.0279(8) Uani 1 24 d . . . H(1) H 0.63011 0.64689 0.9826 0.0335 Uiso 1 24 calc R . .

H(2) H 0.71614 0.61015 1.03331 0.0361 Uiso 1 24 calc R . . H(3) H 0.81163 0.58629 1.01121 0.0365 Uiso 1 24 calc R . . H(4A) H 0.86766 0.57977 0.92 0.0348 Uiso 1 24 calc R . . H(4B) H 0.86568 0.64346 0.90415 0.0348 Uiso 1 24 calc R . . H(4C) H 0.83844 0.59887 0.86438 0.0348 Uiso 1 24 calc R . . H(6) H 0.58091 0.73788 1.00535 0.0556 Uiso 1 24 calc R . . H(7) H 0.60993 0.83372 1.02345 0.0890 Uiso 1 24 calc R . . H(8A) H 0.72936 0.87202 0.95848 0.1244 Uiso 1 24 calc R . . H(8B) H 0.75154 0.85274 1.0172 0.1244 Uiso 1 24 calc R . . H(8C) H 0.69699 0.88906 1.01301 0.1244 Uiso 1 24 calc R . . H(10) H 0.58613 0.58686 0.90486 0.0351 Uiso 1 24 calc R . . H(11) H 0.55609 0.60009 0.809 0.0337 Uiso 1 24 calc R . . H(12A) H 0.59443 0.73937 0.761 0.0379 Uiso 1 24 calc R . . H(12B) H 0.5532 0.6908 0.7451 0.0379 Uiso 1 24 calc R . . H(12C) H 0.61763 0.68397 0.73445 0.0379 Uiso 1 24 calc R . .

loop__atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_12_atom_site_aniso_U_13_atom_site_aniso_U_23 Mo(1) 0.01988(14) 0.02053(15) 0.01775(13) -0.00194(11) 0.00091(10) -0.00179(10) Cl(1) 0.0277(14) 0.0298(19) 0.0363(17) 0.0000 -0.0001(11) 0.0000 Cl(2) 0.057(7) 0.039(7) 0.037(5) 0.0000 -0.008(5) 0.0000 S(1) 0.0184(3) 0.0184(3) 0.0184(3) -0.0000(3) -0.0000(3) -0.0000(3) S(2) 0.0231(12) 0.0258(10) 0.0184(9) 0.0002(11) -0.0013(9) 0.0013(8) S(3) 0.0222(4) 0.0218(4) 0.0182(4) -0.0001(3) -0.0001(3) 0.0015(3) S(4) 0.0479(6) 0.0529(7) 0.0183(4) -0.0246(5) 0.0020(4) -0.0056(4) S(5) 0.0239(4) 0.0204(4) 0.0313(4) 0.0008(3) 0.0070(3) 0.0010(3) O(1) 0.034(11) 0.024(6) 0.043(11) -0.003(8) 0.004(7) 0.008(8) O(2) 0.093(18) 0.104(19) 0.065(7) -0.063(13) 0.016(8) -0.039(9)

O(3) 0.083(5) 0.098(6) 0.103(6) 0.010(4) -0.002(4) -0.031(4) O(4) 0.027(5) 0.088(9) 0.063(18) 0.016(8) -0.001(6) -0.106(14) O(5) 0.125(6) 0.056(3) 0.075(4) 0.002(4) 0.041(4) 0.006(3) O(6) 0.046(9) 0.038(8) 0.26(3) 0.017(7) 0.073(14) 0.013(13) N(1) 0.0268(16) 0.0316(17) 0.0196(15) -0.0037(13) -0.0013(12) 0.0019(13) N(2) 0.0257(16) 0.0271(16) 0.0240(16) -0.0052(13) -0.0019(12) 0.0038(13) N(3) 0.0422(19) 0.0397(19) 0.0199(15) -0.0078(16) 0.0082(14) -0.0049(13) N(4) 0.099(4) 0.044(2) 0.063(3) -0.032(3) 0.051(3) -0.031(2) N(5) 0.0220(14) 0.0227(14) 0.0274(16) -0.0013(12) 0.0037(12) 0.0034(13) N(6) 0.0236(15) 0.0217(15) 0.0276(16) 0.0018(12) 0.0006(12) 0.0024(12) C(1) 0.0229(18) 0.0256(16) 0.0218(16) -0.0024(14) -0.0026(14) -0.0008(13) C(2) 0.032(2) 0.041(2) 0.0169(15) -0.0080(17) -0.0040(15) 0.0051(15) C(3) 0.036(2) 0.037(2) 0.0184(18) -0.0045(17) -0.0060(15) 0.0062(16) C(4) 0.0228(18) 0.0300(19) 0.034(2) 0.0002(15) 0.0010(15) 0.0026(16) C(5) 0.067(3) 0.037(2) 0.0218(19) -0.022(2) 0.0136(19) -0.0079(18) C(6) 0.063(3) 0.038(2) 0.038(2) -0.005(2) 0.026(2) -0.007(2) C(7) 0.108(5) 0.041(3) 0.073(4) -0.009(3) 0.060(4) -0.020(3) C(8) 0.151(8) 0.052(3) 0.108(6) -0.060(4) 0.081(6) -0.056(4) C(9) 0.0191(16) 0.0222(17) 0.0276(18) 0.0033(13) 0.0028(14) 0.0036(14) C(10) 0.0260(19) 0.0253(19) 0.036(2) -0.0040(15) 0.0015(16) 0.0040(16) C(11) 0.0232(18) 0.0257(18) 0.035(2) -0.0022(14) -0.0010(16) -0.0004(16) C(12) 0.0267(18) 0.038(2) 0.0302(19) 0.0008(15) -0.0044(16) 0.0028(17) C(13) 0.039(7) 0.047(7) 0.059(9) -0.020(7) 0.001(7) -0.007(7) B(1) 0.028(2) 0.031(2) 0.026(2) -0.0026(18) 0.0062(17) 0.0052(17)

#==============================================================================_computing_data_collection 'RAPID AUTO (Rigaku, ????)'_computing_cell_refinement 'RAPID AUTO'_computing_data_reduction 'RAPID AUTO'_computing_structure_solution 'SIR2004 (Burla, et al., 2005)'_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'_computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)'_computing_molecular_graphics 'CrystalStructure 4.1'

#==============================================

================================# MOLECULAR GEOMETRY


loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_publ_flag_geom_bond_site_symmetry_1_geom_bond_site_symmetry_2Mo(1) Mo(1) 2.7452(4) yes . 2_555Mo(1) Mo(1) 2.7452(4) yes . 3_555Mo(1) S(1) 2.3607(8) yes . .Mo(1) S(2) 2.282(4) yes . .Mo(1) S(2) 2.270(4) yes . 2_555Mo(1) S(3) 2.5139(8) yes . .Mo(1) S(4) 2.5979(10) yes . .Mo(1) S(5) 2.6064(10) yes . .Mo(1) O(1) 1.96(2) yes . .Mo(1) O(1) 2.01(2) yes . 2_555S(3) C(1) 1.733(3) yes . .S(4) C(5) 1.742(5) yes . .S(5) C(9) 1.718(4) yes . .O(2) O(2) 0.93(3) yes . 10_665O(2) C(13) 1.473(19) yes . .O(2) C(13) 1.73(2) yes . 10_665O(3) O(3) 1.450(11) yes . 4_567O(3) O(4) 1.440(19) yes . .O(3) O(4) 1.193(17) yes . 4_567O(4) O(4) 0.49(3) yes . 4_567O(5) O(6) 1.28(2) yes . .

N(1) C(1) 1.351(5) yes . .N(1) C(2) 1.396(5) yes . .N(1) B(1) 1.550(5) yes . .N(2) C(1) 1.355(5) yes . .N(2) C(3) 1.390(5) yes . .N(2) C(4) 1.450(5) yes . .N(3) C(5) 1.357(6) yes . .N(3) C(6) 1.380(6) yes . .N(3) B(1) 1.543(6) yes . .N(4) C(5) 1.320(7) yes . .N(4) C(7) 1.372(9) yes . .N(4) C(8) 1.470(9) yes . .N(5) C(9) 1.349(5) yes . .N(5) C(10) 1.397(5) yes . .N(5) B(1) 1.546(5) yes . .N(6) C(9) 1.362(5) yes . .N(6) C(11) 1.386(5) yes . .N(6) C(12) 1.464(5) yes . .C(2) C(3) 1.339(6) yes . .C(6) C(7) 1.352(7) yes . .C(10) C(11) 1.349(6) yes . .C(13) C(13) 1.25(2) yes . 10_665C(2) H(2) 0.950 no . .C(3) H(3) 0.950 no . .C(4) H(4A) 0.980 no . .C(4) H(4B) 0.980 no . .C(4) H(4C) 0.980 no . .C(6) H(6) 0.950 no . .C(7) H(7) 0.950 no . .C(8) H(8A) 0.980 no . .C(8) H(8B) 0.980 no . .C(8) H(8C) 0.980 no . .C(10) H(10) 0.950 no . .C(11) H(11) 0.950 no . .C(12) H(12A) 0.980 no . .C(12) H(12B) 0.980 no . .

C(12) H(12C) 0.980 no . .B(1) H(1) 1.000 no . .

loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3_geom_angle_geom_angle_publ_flag_geom_angle_site_symmetry_1_geom_angle_site_symmetry_2_geom_angle_site_symmetry_3Mo(1) Mo(1) Mo(1) 60.000(10) yes 2_555 . 3_555Mo(1) Mo(1) S(1) 54.45(2) yes 2_555 . .Mo(1) Mo(1) S(2) 97.64(12) yes 2_555 . .Mo(1) Mo(1) S(2) 53.11(9) yes 2_555 . 2_555Mo(1) Mo(1) S(3) 137.78(2) yes 2_555 . .Mo(1) Mo(1) S(4) 136.63(3) yes 2_555 . .Mo(1) Mo(1) S(5) 93.19(2) yes 2_555 . .Mo(1) Mo(1) O(1) 95.3(8) yes 2_555 . .Mo(1) Mo(1) O(1) 45.4(6) yes 2_555 . 2_555Mo(1) Mo(1) S(1) 54.45(2) yes 3_555 . .Mo(1) Mo(1) S(2) 52.71(9) yes 3_555 . .Mo(1) Mo(1) S(2) 97.94(12) yes 3_555 . 2_555Mo(1) Mo(1) S(3) 99.96(2) yes 3_555 . .Mo(1) Mo(1) S(4) 130.12(3) yes 3_555 . .Mo(1) Mo(1) S(5) 143.53(2) yes 3_555 . .Mo(1) Mo(1) O(1) 47.2(7) yes 3_555 . .Mo(1) Mo(1) O(1) 93.9(7) yes 3_555 . 2_555S(1) Mo(1) S(2) 105.86(10) yes . . .S(1) Mo(1) S(2) 106.25(10) yes . . 2_555S(1) Mo(1) S(3) 83.43(3) yes . . .S(1) Mo(1) S(4) 168.55(3) yes . . .S(1) Mo(1) S(5) 90.43(3) yes . . .S(1) Mo(1) O(1) 99.8(7) yes . . .S(1) Mo(1) O(1) 98.1(6) yes . . 2_555

S(2) Mo(1) S(2) 95.2(2) yes . . 2_555S(2) Mo(1) S(3) 96.55(14) yes . . .S(2) Mo(1) S(4) 77.43(10) yes . . .S(2) Mo(1) S(5) 163.62(10) yes . . .S(2) Mo(1) O(1) 6.2(7) yes . . .S(2) Mo(1) O(1) 98.5(9) yes . . 2_555S(2) Mo(1) S(3) 162.06(12) yes 2_555 . .S(2) Mo(1) S(4) 84.11(10) yes 2_555 . .S(2) Mo(1) S(5) 81.49(14) yes 2_555 . .S(2) Mo(1) O(1) 98.4(9) yes 2_555 . .S(2) Mo(1) O(1) 8.2(6) yes 2_555 . 2_555S(3) Mo(1) S(4) 85.30(3) yes . . .S(3) Mo(1) S(5) 83.40(3) yes . . .S(3) Mo(1) O(1) 94.7(9) yes . . .S(3) Mo(1) O(1) 163.8(8) yes . . 2_555S(4) Mo(1) S(5) 86.26(4) yes . . .S(4) Mo(1) O(1) 83.1(7) yes . . .S(4) Mo(1) O(1) 92.1(6) yes . . 2_555S(5) Mo(1) O(1) 169.3(7) yes . . .S(5) Mo(1) O(1) 80.5(9) yes . . 2_555O(1) Mo(1) O(1) 100.9(12) yes . . 2_555Mo(1) S(1) Mo(1) 71.10(2) yes . . 2_555Mo(1) S(1) Mo(1) 71.10(2) yes . . 3_555Mo(1) S(1) Mo(1) 71.10(2) yes 2_555 . 3_555Mo(1) S(2) Mo(1) 74.18(11) yes . . 3_555Mo(1) S(3) C(1) 107.88(12) yes . . .Mo(1) S(4) C(5) 106.99(15) yes . . .Mo(1) S(5) C(9) 109.81(12) yes . . .Mo(1) O(1) Mo(1) 87.4(8) yes . . 3_555O(2) O(2) C(13) 89.2(15) yes 10_665 . .O(2) O(2) C(13) 58.4(13) yes 10_665 . 10_665C(13) O(2) C(13) 44.9(9) yes . . 10_665O(3) O(3) O(4) 48.8(9) yes 4_567 . .O(3) O(3) O(4) 65.2(12) yes 4_567 . 4_567O(4) O(3) O(4) 18.4(12) yes . . 4_567O(3) O(4) O(3) 66.0(8) yes . . 4_567

O(3) O(4) O(4) 51(2) yes . . 4_567O(3) O(4) O(4) 111(3) yes 4_567 . 4_567C(1) N(1) C(2) 107.8(3) yes . . .C(1) N(1) B(1) 130.3(3) yes . . .C(2) N(1) B(1) 120.7(3) yes . . .C(1) N(2) C(3) 108.4(3) yes . . .C(1) N(2) C(4) 126.0(3) yes . . .C(3) N(2) C(4) 125.4(3) yes . . .C(5) N(3) C(6) 107.9(4) yes . . .C(5) N(3) B(1) 132.5(4) yes . . .C(6) N(3) B(1) 119.5(4) yes . . .C(5) N(4) C(7) 109.6(5) yes . . .C(5) N(4) C(8) 125.7(6) yes . . .C(7) N(4) C(8) 124.7(5) yes . . .C(9) N(5) C(10) 107.4(3) yes . . .C(9) N(5) B(1) 130.4(3) yes . . .C(10) N(5) B(1) 121.7(3) yes . . .C(9) N(6) C(11) 109.1(3) yes . . .C(9) N(6) C(12) 125.7(3) yes . . .C(11) N(6) C(12) 125.2(3) yes . . .S(3) C(1) N(1) 128.5(3) yes . . .S(3) C(1) N(2) 123.2(3) yes . . .N(1) C(1) N(2) 108.2(3) yes . . .N(1) C(2) C(3) 108.2(3) yes . . .N(2) C(3) C(2) 107.4(3) yes . . .S(4) C(5) N(3) 128.8(3) yes . . .S(4) C(5) N(4) 123.1(4) yes . . .N(3) C(5) N(4) 108.1(5) yes . . .N(3) C(6) C(7) 107.4(5) yes . . .N(4) C(7) C(6) 107.0(5) yes . . .S(5) C(9) N(5) 128.2(3) yes . . .S(5) C(9) N(6) 123.7(3) yes . . .N(5) C(9) N(6) 108.1(3) yes . . .N(5) C(10) C(11) 108.9(3) yes . . .N(6) C(11) C(10) 106.5(3) yes . . .O(2) C(13) O(2) 32.4(10) yes . . 10_665

O(2) C(13) C(13) 78.5(13) yes . . 10_665O(2) C(13) C(13) 56.6(11) yes 10_665 . 10_665N(1) B(1) N(3) 111.3(3) yes . . .N(1) B(1) N(5) 111.2(3) yes . . .N(3) B(1) N(5) 110.7(3) yes . . .N(1) C(2) H(2) 125.888 no . . .C(3) C(2) H(2) 125.889 no . . .N(2) C(3) H(3) 126.316 no . . .C(2) C(3) H(3) 126.287 no . . .N(2) C(4) H(4A) 109.477 no . . .N(2) C(4) H(4B) 109.471 no . . .N(2) C(4) H(4C) 109.470 no . . .H(4A) C(4) H(4B) 109.466 no . . .H(4A) C(4) H(4C) 109.462 no . . .H(4B) C(4) H(4C) 109.480 no . . .N(3) C(6) H(6) 126.306 no . . .C(7) C(6) H(6) 126.302 no . . .N(4) C(7) H(7) 126.467 no . . .C(6) C(7) H(7) 126.494 no . . .N(4) C(8) H(8A) 109.480 no . . .N(4) C(8) H(8B) 109.473 no . . .N(4) C(8) H(8C) 109.457 no . . .H(8A) C(8) H(8B) 109.478 no . . .H(8A) C(8) H(8C) 109.475 no . . .H(8B) C(8) H(8C) 109.465 no . . .N(5) C(10) H(10) 125.555 no . . .C(11) C(10) H(10) 125.547 no . . .N(6) C(11) H(11) 126.751 no . . .C(10) C(11) H(11) 126.750 no . . .N(6) C(12) H(12A) 109.481 no . . .N(6) C(12) H(12B) 109.476 no . . .N(6) C(12) H(12C) 109.481 no . . .H(12A) C(12) H(12B) 109.462 no . . .H(12A) C(12) H(12C) 109.474 no . . .H(12B) C(12) H(12C) 109.452 no . . .N(1) B(1) H(1) 107.836 no . . .

N(3) B(1) H(1) 107.825 no . . .N(5) B(1) H(1) 107.831 no . . .

loop__geom_torsion_atom_site_label_1_geom_torsion_atom_site_label_2_geom_torsion_atom_site_label_3_geom_torsion_atom_site_label_4_geom_torsion_geom_torsion_publ_flag_geom_torsion_site_symmetry_1_geom_torsion_site_symmetry_2_geom_torsion_site_symmetry_3_geom_torsion_site_symmetry_4Mo(1) Mo(1) Mo(1) Mo(1) -0.0 no 2_555 . 3_555 2_555Mo(1) Mo(1) Mo(1) S(1) -65.6 no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) S(2) 38.4 no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(2) 129.252(12) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) S(3) -70.183(19) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(4) 118.19(2) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) S(5) -153.880(12) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) O(1) 32.686(10) no 2_555 . 3_555 3_555Mo(1) Mo(1) Mo(1) O(1) 132.824(14) no 2_555 . 3_555 .Mo(1) Mo(1) Mo(1) Mo(1) -0.0 no 3_555 . 2_555 3_555Mo(1) Mo(1) Mo(1) S(1) 65.6 no 3_555 . 2_555 .Mo(1) Mo(1) Mo(1) S(2) -129.252(12) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(2) -38.7 no 3_555 . 2_555 3_555Mo(1) Mo(1) Mo(1) S(3) 140.070(13) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(4) -127.680(18) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) S(5) 47.70(2) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) O(1) -132.824(14) no 3_555 . 2_555 2_555Mo(1) Mo(1) Mo(1) O(1) -31.6 no 3_555 . 2_555 3_555Mo(1) Mo(1) S(1) Mo(1) 0.0 no 2_555 . . 2_555Mo(1) Mo(1) S(1) Mo(1) 75.841(18) no 2_555 . . 3_555S(1) Mo(1) Mo(1) Mo(1) -65.63(2) no . . 2_555 3_555S(1) Mo(1) Mo(1) S(1) 0.00(2) no . . 2_555 .

S(1) Mo(1) Mo(1) S(2) 165.12(3) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(2) -104.34(2) no . . 2_555 3_555S(1) Mo(1) Mo(1) S(3) 74.44(2) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(4) 166.69(3) no . . 2_555 2_555S(1) Mo(1) Mo(1) S(5) -17.94(3) no . . 2_555 2_555S(1) Mo(1) Mo(1) O(1) 161.55(3) no . . 2_555 2_555S(1) Mo(1) Mo(1) O(1) -97.20(2) no . . 2_555 3_555Mo(1) Mo(1) S(2) Mo(1) -42.58(12) no 2_555 . . 3_555S(2) Mo(1) Mo(1) Mo(1) 38.43(12) no . . 2_555 3_555S(2) Mo(1) Mo(1) S(1) 104.06(12) no . . 2_555 .S(2) Mo(1) Mo(1) S(2) -90.82(12) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(2) -0.28(12) no . . 2_555 3_555S(2) Mo(1) Mo(1) S(3) 178.50(12) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(4) -89.25(12) no . . 2_555 2_555S(2) Mo(1) Mo(1) S(5) 86.13(12) no . . 2_555 2_555S(2) Mo(1) Mo(1) O(1) -94.39(12) no . . 2_555 2_555S(2) Mo(1) Mo(1) O(1) 6.86(12) no . . 2_555 3_555Mo(1) Mo(1) S(2) Mo(1) 0.0 no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) Mo(1) 129.25(18) no 2_555 . 2_555 3_555S(2) Mo(1) Mo(1) S(1) -165.12(18) no 2_555 . 2_555 .S(2) Mo(1) Mo(1) S(2) 0.00(18) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(2) 90.54(18) no 2_555 . 2_555 3_555S(2) Mo(1) Mo(1) S(3) -90.68(18) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(4) 1.57(18) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) S(5) 176.95(18) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) O(1) -3.57(18) no 2_555 . 2_555 2_555S(2) Mo(1) Mo(1) O(1) 97.68(18) no 2_555 . 2_555 3_555Mo(1) Mo(1) S(3) C(1) -177.91(2) no 2_555 . . .S(3) Mo(1) Mo(1) Mo(1) -70.18(4) no . . 2_555 3_555S(3) Mo(1) Mo(1) S(1) -4.55(4) no . . 2_555 .S(3) Mo(1) Mo(1) S(2) 160.56(4) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(2) -108.89(4) no . . 2_555 3_555S(3) Mo(1) Mo(1) S(3) 69.89(4) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(4) 162.14(4) no . . 2_555 2_555S(3) Mo(1) Mo(1) S(5) -22.49(5) no . . 2_555 2_555S(3) Mo(1) Mo(1) O(1) 156.99(4) no . . 2_555 2_555

S(3) Mo(1) Mo(1) O(1) -101.75(4) no . . 2_555 3_555Mo(1) Mo(1) S(4) C(5) 85.73(6) no 2_555 . . .S(4) Mo(1) Mo(1) Mo(1) 118.19(4) no . . 2_555 3_555S(4) Mo(1) Mo(1) S(1) -176.18(4) no . . 2_555 .S(4) Mo(1) Mo(1) S(2) -11.06(4) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(2) 79.49(4) no . . 2_555 3_555S(4) Mo(1) Mo(1) S(3) -101.74(4) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(4) -9.49(5) no . . 2_555 2_555S(4) Mo(1) Mo(1) S(5) 165.89(4) no . . 2_555 2_555S(4) Mo(1) Mo(1) O(1) -14.63(4) no . . 2_555 2_555S(4) Mo(1) Mo(1) O(1) 86.62(4) no . . 2_555 3_555Mo(1) Mo(1) S(5) C(9) 134.34(4) no 2_555 . . .S(5) Mo(1) Mo(1) Mo(1) -153.88(2) no . . 2_555 3_555S(5) Mo(1) Mo(1) S(1) -88.25(2) no . . 2_555 .S(5) Mo(1) Mo(1) S(2) 76.87(2) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(2) 167.41(2) no . . 2_555 3_555S(5) Mo(1) Mo(1) S(3) -13.81(2) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(4) 78.44(3) no . . 2_555 2_555S(5) Mo(1) Mo(1) S(5) -106.18(3) no . . 2_555 2_555S(5) Mo(1) Mo(1) O(1) 73.30(2) no . . 2_555 2_555S(5) Mo(1) Mo(1) O(1) 174.55(2) no . . 2_555 3_555Mo(1) Mo(1) O(1) Mo(1) -39.6(9) no 2_555 . . 3_555O(1) Mo(1) Mo(1) Mo(1) 32.7(8) no . . 2_555 3_555O(1) Mo(1) Mo(1) S(1) 98.3(8) no . . 2_555 .O(1) Mo(1) Mo(1) S(2) -96.6(8) no . . 2_555 2_555O(1) Mo(1) Mo(1) S(2) -6.0(8) no . . 2_555 3_555O(1) Mo(1) Mo(1) S(3) 172.8(8) no . . 2_555 2_555O(1) Mo(1) Mo(1) S(4) -95.0(8) no . . 2_555 2_555O(1) Mo(1) Mo(1) S(5) 80.4(8) no . . 2_555 2_555O(1) Mo(1) Mo(1) O(1) -100.1(8) no . . 2_555 2_555O(1) Mo(1) Mo(1) O(1) 1.1(8) no . . 2_555 3_555Mo(1) Mo(1) O(1) Mo(1) 0.0 no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) Mo(1) 132.8(12) no 2_555 . 2_555 3_555O(1) Mo(1) Mo(1) S(1) -161.5(12) no 2_555 . 2_555 .O(1) Mo(1) Mo(1) S(2) 3.6(12) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) S(2) 94.1(12) no 2_555 . 2_555 3_555

O(1) Mo(1) Mo(1) S(3) -87.1(12) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) S(4) 5.1(12) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) S(5) -179.5(12) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) O(1) 0.0(12) no 2_555 . 2_555 2_555O(1) Mo(1) Mo(1) O(1) 101.3(12) no 2_555 . 2_555 3_555Mo(1) Mo(1) S(1) Mo(1) -75.841(18) no 3_555 . . 2_555Mo(1) Mo(1) S(1) Mo(1) 0.0 no 3_555 . . 3_555S(1) Mo(1) Mo(1) Mo(1) 65.63(2) no . . 3_555 2_555S(1) Mo(1) Mo(1) S(1) 0.00(2) no . . 3_555 .S(1) Mo(1) Mo(1) S(2) 104.06(2) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(2) -165.12(3) no . . 3_555 .S(1) Mo(1) Mo(1) S(3) -4.55(3) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(4) -176.18(3) no . . 3_555 3_555S(1) Mo(1) Mo(1) S(5) -88.25(2) no . . 3_555 3_555S(1) Mo(1) Mo(1) O(1) 98.32(2) no . . 3_555 3_555S(1) Mo(1) Mo(1) O(1) -161.55(3) no . . 3_555 .Mo(1) Mo(1) S(2) Mo(1) 0.0 no 3_555 . . 3_555S(2) Mo(1) Mo(1) Mo(1) -129.25(18) no . . 3_555 2_555S(2) Mo(1) Mo(1) S(1) 165.12(18) no . . 3_555 .S(2) Mo(1) Mo(1) S(2) -90.82(18) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(2) 0.00(18) no . . 3_555 .S(2) Mo(1) Mo(1) S(3) 160.56(18) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(4) -11.06(18) no . . 3_555 3_555S(2) Mo(1) Mo(1) S(5) 76.87(18) no . . 3_555 3_555S(2) Mo(1) Mo(1) O(1) -96.57(18) no . . 3_555 3_555S(2) Mo(1) Mo(1) O(1) 3.57(18) no . . 3_555 .Mo(1) Mo(1) S(2) Mo(1) 42.62(12) no 3_555 . 2_555 2_555S(2) Mo(1) Mo(1) Mo(1) -38.71(12) no 2_555 . 3_555 2_555S(2) Mo(1) Mo(1) S(1) -104.34(12) no 2_555 . 3_555 .S(2) Mo(1) Mo(1) S(2) -0.28(12) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(2) 90.54(12) no 2_555 . 3_555 .S(2) Mo(1) Mo(1) S(3) -108.89(12) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(4) 79.49(12) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) S(5) 167.41(12) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) O(1) -6.02(12) no 2_555 . 3_555 3_555S(2) Mo(1) Mo(1) O(1) 94.12(12) no 2_555 . 3_555 .

Mo(1) Mo(1) S(3) C(1) 126.28(4) no 3_555 . . .S(3) Mo(1) Mo(1) Mo(1) 140.07(2) no . . 3_555 2_555S(3) Mo(1) Mo(1) S(1) 74.44(2) no . . 3_555 .S(3) Mo(1) Mo(1) S(2) 178.50(2) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(2) -90.68(2) no . . 3_555 .S(3) Mo(1) Mo(1) S(3) 69.89(3) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(4) -101.74(3) no . . 3_555 3_555S(3) Mo(1) Mo(1) S(5) -13.81(2) no . . 3_555 3_555S(3) Mo(1) Mo(1) O(1) 172.76(2) no . . 3_555 3_555S(3) Mo(1) Mo(1) O(1) -87.11(2) no . . 3_555 .Mo(1) Mo(1) S(4) C(5) 172.30(3) no 3_555 . . .S(4) Mo(1) Mo(1) Mo(1) -127.68(4) no . . 3_555 2_555S(4) Mo(1) Mo(1) S(1) 166.69(4) no . . 3_555 .S(4) Mo(1) Mo(1) S(2) -89.25(4) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(2) 1.57(4) no . . 3_555 .S(4) Mo(1) Mo(1) S(3) 162.14(4) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(4) -9.49(5) no . . 3_555 3_555S(4) Mo(1) Mo(1) S(5) 78.44(4) no . . 3_555 3_555S(4) Mo(1) Mo(1) O(1) -94.99(4) no . . 3_555 3_555S(4) Mo(1) Mo(1) O(1) 5.14(4) no . . 3_555 .Mo(1) Mo(1) S(5) C(9) 94.43(5) no 3_555 . . .S(5) Mo(1) Mo(1) Mo(1) 47.70(4) no . . 3_555 2_555S(5) Mo(1) Mo(1) S(1) -17.94(4) no . . 3_555 .S(5) Mo(1) Mo(1) S(2) 86.13(4) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(2) 176.95(4) no . . 3_555 .S(5) Mo(1) Mo(1) S(3) -22.49(5) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(4) 165.89(4) no . . 3_555 3_555S(5) Mo(1) Mo(1) S(5) -106.18(4) no . . 3_555 3_555S(5) Mo(1) Mo(1) O(1) 80.38(4) no . . 3_555 3_555S(5) Mo(1) Mo(1) O(1) -179.48(4) no . . 3_555 .Mo(1) Mo(1) O(1) Mo(1) 0.0 no 3_555 . . 3_555O(1) Mo(1) Mo(1) Mo(1) -132.8(12) no . . 3_555 2_555O(1) Mo(1) Mo(1) S(1) 161.5(12) no . . 3_555 .O(1) Mo(1) Mo(1) S(2) -94.4(12) no . . 3_555 3_555O(1) Mo(1) Mo(1) S(2) -3.6(12) no . . 3_555 .O(1) Mo(1) Mo(1) S(3) 157.0(12) no . . 3_555 3_555

O(1) Mo(1) Mo(1) S(4) -14.6(12) no . . 3_555 3_555O(1) Mo(1) Mo(1) S(5) 73.3(12) no . . 3_555 3_555O(1) Mo(1) Mo(1) O(1) -100.1(12) no . . 3_555 3_555O(1) Mo(1) Mo(1) O(1) 0.0(12) no . . 3_555 .Mo(1) Mo(1) O(1) Mo(1) 39.5(9) no 3_555 . 2_555 2_555O(1) Mo(1) Mo(1) Mo(1) -31.6(7) no 2_555 . 3_555 2_555O(1) Mo(1) Mo(1) S(1) -97.2(7) no 2_555 . 3_555 .O(1) Mo(1) Mo(1) S(2) 6.9(7) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) S(2) 97.7(7) no 2_555 . 3_555 .O(1) Mo(1) Mo(1) S(3) -101.8(7) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) S(4) 86.6(7) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) S(5) 174.5(7) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) O(1) 1.1(7) no 2_555 . 3_555 3_555O(1) Mo(1) Mo(1) O(1) 101.3(7) no 2_555 . 3_555 .S(1) Mo(1) S(2) Mo(1) 12.55(15) no . . . 3_555S(2) Mo(1) S(1) Mo(1) -88.10(15) no . . . 2_555S(2) Mo(1) S(1) Mo(1) -12.26(15) no . . . 3_555S(1) Mo(1) S(2) Mo(1) -12.57(15) no . . 2_555 2_555S(2) Mo(1) S(1) Mo(1) 12.36(15) no 2_555 . . 2_555S(2) Mo(1) S(1) Mo(1) 88.20(15) no 2_555 . . 3_555S(1) Mo(1) S(3) C(1) 178.36(5) no . . . .S(3) Mo(1) S(1) Mo(1) 176.92(3) no . . . 2_555S(3) Mo(1) S(1) Mo(1) -107.24(3) no . . . 3_555S(1) Mo(1) S(5) C(9) 79.93(5) no . . . .S(5) Mo(1) S(1) Mo(1) 93.61(3) no . . . 2_555S(5) Mo(1) S(1) Mo(1) 169.45(3) no . . . 3_555S(1) Mo(1) O(1) Mo(1) 15.2(10) no . . . 3_555O(1) Mo(1) S(1) Mo(1) -89.5(9) no . . . 2_555O(1) Mo(1) S(1) Mo(1) -13.6(9) no . . . 3_555S(1) Mo(1) O(1) Mo(1) -15.1(10) no . . 2_555 2_555O(1) Mo(1) S(1) Mo(1) 13.2(9) no 2_555 . . 2_555O(1) Mo(1) S(1) Mo(1) 89.0(9) no 2_555 . . 3_555S(2) Mo(1) S(2) Mo(1) 95.64(14) no . . 2_555 2_555S(2) Mo(1) S(2) Mo(1) -96.01(14) no 2_555 . . 3_555S(2) Mo(1) S(3) C(1) 73.08(10) no . . . .S(3) Mo(1) S(2) Mo(1) 97.55(11) no . . . 3_555

S(2) Mo(1) S(4) C(5) 173.58(15) no . . . .S(4) Mo(1) S(2) Mo(1) -178.77(14) no . . . 3_555S(2) Mo(1) O(1) Mo(1) 92.4(8) no . . 2_555 2_555O(1) Mo(1) S(2) Mo(1) -88.5(6) no 2_555 . . 3_555S(2) Mo(1) S(4) C(5) 76.86(15) no 2_555 . . .S(4) Mo(1) S(2) Mo(1) 172.39(12) no . . 2_555 2_555S(2) Mo(1) S(5) C(9) -173.70(11) no 2_555 . . .S(5) Mo(1) S(2) Mo(1) -100.53(11) no . . 2_555 2_555S(2) Mo(1) O(1) Mo(1) -93.1(8) no 2_555 . . 3_555O(1) Mo(1) S(2) Mo(1) 90.3(7) no . . 2_555 2_555S(3) Mo(1) S(4) C(5) -88.63(6) no . . . .S(4) Mo(1) S(3) C(1) -3.67(5) no . . . .S(3) Mo(1) S(5) C(9) -3.41(4) no . . . .S(5) Mo(1) S(3) C(1) -90.44(5) no . . . .S(3) Mo(1) O(1) Mo(1) 99.3(8) no . . . 3_555O(1) Mo(1) S(3) C(1) 79.0(7) no . . . .S(4) Mo(1) S(5) C(9) -89.11(5) no . . . .S(5) Mo(1) S(4) C(5) -4.95(5) no . . . .S(4) Mo(1) O(1) Mo(1) -176.0(9) no . . . 3_555O(1) Mo(1) S(4) C(5) 176.1(9) no . . . .S(4) Mo(1) O(1) Mo(1) 170.0(8) no . . 2_555 2_555O(1) Mo(1) S(4) C(5) 75.4(9) no 2_555 . . .S(5) Mo(1) O(1) Mo(1) -104.1(9) no . . 2_555 2_555O(1) Mo(1) S(5) C(9) 178.1(6) no 2_555 . . .O(1) Mo(1) O(1) Mo(1) 86.6(11) no . . 2_555 2_555O(1) Mo(1) O(1) Mo(1) -85.2(10) no 2_555 . . 3_555Mo(1) S(3) C(1) N(1) 87.1(3) no . . . .Mo(1) S(3) C(1) N(2) -96.9(2) no . . . .Mo(1) S(4) C(5) N(3) 78.3(4) no . . . .Mo(1) S(4) C(5) N(4) -102.3(3) no . . . .Mo(1) S(5) C(9) N(5) 81.6(3) no . . . .Mo(1) S(5) C(9) N(6) -101.2(2) no . . . .O(2) O(2) C(13) O(2) -0.0(12) no 10_665 . . 10_665O(2) O(2) C(13) C(13) 43.2(17) no 10_665 . . 10_665C(13) O(2) O(2) C(13) -34.6(12) no . . 10_665 10_665C(13) O(2) O(2) C(13) 0.0(6) no . . 10_665 .

O(2) O(2) C(13) O(2) 0.0(14) no 10_665 . 10_665 10_665O(2) O(2) C(13) C(13) -127(2) no 10_665 . 10_665 .C(13) O(2) O(2) C(13) 0.0(6) no 10_665 . 10_665 10_665C(13) O(2) O(2) C(13) 34.6(12) no 10_665 . 10_665 .C(13) O(2) C(13) O(2) 126.5(17) no . . 10_665 10_665C(13) O(2) C(13) C(13) 0.0(9) no . . 10_665 .C(13) O(2) C(13) O(2) -43.2(14) no 10_665 . . 10_665C(13) O(2) C(13) C(13) -0.0(7) no 10_665 . . 10_665O(3) O(3) O(4) O(3) -0.0(4) no 4_567 . . 4_567O(3) O(3) O(4) O(4) 150(5) no 4_567 . . 4_567O(4) O(3) O(3) O(4) -9.9(16) no . . 4_567 4_567O(4) O(3) O(3) O(4) -0.0(16) no . . 4_567 .O(3) O(3) O(4) O(3) 0.0(3) no 4_567 . 4_567 4_567O(3) O(3) O(4) O(4) -24(4) no 4_567 . 4_567 .O(4) O(3) O(3) O(4) -0.0(16) no 4_567 . 4_567 4_567O(4) O(3) O(3) O(4) 9.9(16) no 4_567 . 4_567 .O(3) O(4) O(4) O(3) -29(6) no . . 4_567 4_567O(3) O(4) O(4) O(3) 0.0(4) no . . 4_567 .O(3) O(4) O(4) O(3) 0.0(4) no 4_567 . 4_567 4_567O(3) O(4) O(4) O(3) 29(6) no 4_567 . 4_567 .C(1) N(1) C(2) C(3) 0.4(4) no . . . .C(2) N(1) C(1) S(3) 176.8(3) no . . . .C(2) N(1) C(1) N(2) 0.4(4) no . . . .C(1) N(1) B(1) N(3) -84.1(4) no . . . .C(1) N(1) B(1) N(5) 39.8(5) no . . . .B(1) N(1) C(1) S(3) -16.4(6) no . . . .B(1) N(1) C(1) N(2) 167.2(3) no . . . .C(2) N(1) B(1) N(3) 81.3(4) no . . . .C(2) N(1) B(1) N(5) -154.8(3) no . . . .B(1) N(1) C(2) C(3) -167.9(3) no . . . .C(1) N(2) C(3) C(2) 1.2(4) no . . . .C(3) N(2) C(1) S(3) -177.6(3) no . . . .C(3) N(2) C(1) N(1) -1.0(4) no . . . .C(4) N(2) C(1) S(3) 6.6(5) no . . . .C(4) N(2) C(1) N(1) -176.7(3) no . . . .C(4) N(2) C(3) C(2) 177.0(3) no . . . .

C(5) N(3) C(6) C(7) -0.6(4) no . . . .C(6) N(3) C(5) S(4) -178.8(3) no . . . .C(6) N(3) C(5) N(4) 1.7(4) no . . . .C(5) N(3) B(1) N(1) 27.8(6) no . . . .C(5) N(3) B(1) N(5) -96.4(5) no . . . .B(1) N(3) C(5) S(4) -3.8(7) no . . . .B(1) N(3) C(5) N(4) 176.6(3) no . . . .C(6) N(3) B(1) N(1) -157.7(3) no . . . .C(6) N(3) B(1) N(5) 78.0(4) no . . . .B(1) N(3) C(6) C(7) -176.3(3) no . . . .C(5) N(4) C(7) C(6) 1.9(6) no . . . .C(7) N(4) C(5) S(4) 178.2(4) no . . . .C(7) N(4) C(5) N(3) -2.3(6) no . . . .C(8) N(4) C(5) S(4) -0.1(8) no . . . .C(8) N(4) C(5) N(3) 179.5(5) no . . . .C(8) N(4) C(7) C(6) -179.8(5) no . . . .C(9) N(5) C(10) C(11) -0.0(4) no . . . .C(10) N(5) C(9) S(5) 177.3(3) no . . . .C(10) N(5) C(9) N(6) -0.3(4) no . . . .C(9) N(5) B(1) N(1) -90.2(4) no . . . .C(9) N(5) B(1) N(3) 34.1(5) no . . . .B(1) N(5) C(9) S(5) -10.9(6) no . . . .B(1) N(5) C(9) N(6) 171.5(3) no . . . .C(10) N(5) B(1) N(1) 80.6(4) no . . . .C(10) N(5) B(1) N(3) -155.2(3) no . . . .B(1) N(5) C(10) C(11) -172.7(3) no . . . .C(9) N(6) C(11) C(10) -0.5(4) no . . . .C(11) N(6) C(9) S(5) -177.3(3) no . . . .C(11) N(6) C(9) N(5) 0.5(4) no . . . .C(12) N(6) C(9) S(5) 4.6(5) no . . . .C(12) N(6) C(9) N(5) -177.6(3) no . . . .C(12) N(6) C(11) C(10) 177.6(3) no . . . .N(1) C(2) C(3) N(2) -0.9(4) no . . . .N(3) C(6) C(7) N(4) -0.8(6) no . . . .N(5) C(10) C(11) N(6) 0.3(4) no . . . .O(2) C(13) C(13) O(2) -26.1(8) no . . 10_665 10_665

O(2) C(13) C(13) O(2) 0.0(7) no . . 10_665 .O(2) C(13) C(13) O(2) 0.0(7) no 10_665 . 10_665 10_665O(2) C(13) C(13) O(2) 26.1(8) no 10_665 . 10_665 .

loop__geom_contact_atom_site_label_1_geom_contact_atom_site_label_2_geom_contact_distance_geom_contact_publ_flag_geom_contact_site_symmetry_1_geom_contact_site_symmetry_2S(1) S(3) 3.2458(10) no . 2_555S(1) S(3) 3.2458(10) no . 3_555S(1) S(5) 3.5297(12) no . 2_555S(1) S(5) 3.5297(12) no . 3_555S(1) O(1) 3.31(2) no . 3_555S(3) S(5) 3.3831(13) no . 3_555S(3) N(5) 3.167(3) no . .S(3) N(6) 3.599(3) no . .S(3) C(4) 3.173(4) no . .S(3) C(9) 3.033(4) no . .S(3) B(1) 3.455(4) no . .S(4) N(1) 3.170(4) no . .S(4) N(2) 3.453(3) no . .S(4) C(1) 2.988(4) no . .S(4) C(8) 3.139(7) no . .S(4) B(1) 3.499(4) no . .S(5) N(3) 3.089(3) no . .S(5) C(4) 3.549(4) no . 2_555S(5) C(5) 3.087(4) no . .S(5) C(12) 3.178(4) no . .S(5) B(1) 3.426(4) no . .N(1) C(4) 3.597(5) no . .N(1) C(5) 3.109(6) no . .N(1) C(9) 3.470(5) no . .N(1) C(10) 3.318(5) no . .

N(3) C(1) 3.424(5) no . .N(3) C(2) 3.309(5) no . .N(3) C(8) 3.595(8) no . .N(3) C(9) 3.077(5) no . .N(5) C(1) 3.123(5) no . .N(5) C(5) 3.527(6) no . .N(5) C(6) 3.236(6) no . .C(1) C(5) 3.578(6) no . .Cl(1) O(3) 2.595(8) no . .Cl(1) O(3) 3.111(8) no . 4_567Cl(1) O(3) 3.111(8) no . 10_665Cl(1) O(3) 2.595(8) no . 12_657Cl(1) O(4) 3.60(2) no . 4_567Cl(1) O(4) 3.60(2) no . 10_665Cl(2) O(3) 2.994(13) no . .Cl(2) O(3) 3.575(14) no . 4_567Cl(2) O(3) 3.575(14) no . 10_665Cl(2) O(3) 2.994(13) no . 12_657O(2) O(3) 3.510(17) no . 4_567O(2) O(3) 3.185(16) no . 12_657O(2) O(5) 3.537(15) no . .O(3) Cl(1) 2.595(8) no . .O(3) Cl(1) 3.111(8) no . 4_567O(3) Cl(2) 2.994(13) no . .O(3) Cl(2) 3.575(14) no . 4_567O(3) O(2) 3.510(17) no . 4_567O(3) O(2) 3.185(16) no . 12_657O(3) C(10) 3.375(9) no . 12_657O(4) Cl(1) 3.60(2) no . 4_567O(4) C(7) 3.44(2) no . 17_466O(5) O(2) 3.537(15) no . .O(5) O(5) 2.813(9) no . 10_665O(5) O(6) 3.468(18) no . 10_665O(5) C(8) 3.573(10) no . 17_466O(5) C(11) 3.330(8) no . 10_665O(5) C(13) 2.073(16) no . .

O(5) C(13) 2.758(16) no . 10_665O(6) O(5) 3.468(18) no . 10_665O(6) C(13) 2.90(3) no . .N(2) C(6) 3.277(6) no . 19_646N(5) C(3) 3.535(5) no . 18_466N(6) C(3) 3.504(5) no . 18_466C(1) C(6) 3.439(6) no . 19_646C(1) C(7) 3.540(7) no . 19_646C(2) C(9) 3.534(5) no . 23_665C(3) N(5) 3.535(5) no . 23_665C(3) N(6) 3.504(5) no . 23_665C(3) C(9) 3.520(5) no . 23_665C(3) C(10) 3.525(6) no . 23_665C(3) C(11) 3.512(6) no . 23_665C(6) N(2) 3.277(6) no . 21_665C(6) C(1) 3.439(6) no . 21_665C(7) O(4) 3.44(2) no . 20_656C(7) C(1) 3.540(7) no . 21_665C(8) O(5) 3.573(10) no . 20_656C(8) C(13) 3.572(17) no . 20_656C(8) C(13) 3.478(17) no . 21_665C(9) C(2) 3.534(5) no . 18_466C(9) C(3) 3.520(5) no . 18_466C(10) O(3) 3.375(9) no . 12_657C(10) C(3) 3.525(6) no . 18_466C(11) O(5) 3.330(8) no . 10_665C(11) C(3) 3.512(6) no . 18_466C(11) C(13) 3.135(16) no . 10_665C(13) O(5) 2.073(16) no . .C(13) O(5) 2.758(16) no . 10_665C(13) O(6) 2.90(3) no . .C(13) C(8) 3.572(17) no . 17_466C(13) C(8) 3.478(17) no . 19_646C(13) C(11) 3.135(16) no . 10_665S(1) H(12C) 3.3621 no . .S(1) H(12C) 3.3621 no . 2_555

S(1) H(12C) 3.3621 no . 3_555S(2) H(4B) 2.9940 no . .S(2) H(8A) 2.7504 no . 3_555S(3) H(4B) 3.4221 no . .S(3) H(4C) 2.8207 no . .S(3) H(12A) 2.9822 no . 3_555S(4) H(8A) 3.0686 no . .S(4) H(8B) 3.0551 no . .S(5) H(4B) 3.4340 no . 2_555S(5) H(4C) 2.7951 no . 2_555S(5) H(12A) 2.7296 no . .O(1) H(4B) 3.1081 no . .O(1) H(8A) 3.0929 no . 3_555N(1) H(3) 3.1369 no . .N(1) H(10) 3.4345 no . .N(2) H(2) 3.1206 no . .N(3) H(2) 3.4580 no . .N(3) H(7) 3.1235 no . .N(4) H(6) 3.1124 no . .N(5) H(6) 3.3053 no . .N(5) H(11) 3.1545 no . .N(6) H(10) 3.1117 no . .C(1) H(1) 3.3517 no . .C(1) H(2) 3.1336 no . .C(1) H(3) 3.1423 no . .C(1) H(4A) 3.2486 no . .C(1) H(4B) 2.8978 no . .C(1) H(4C) 2.6606 no . .C(2) H(1) 2.6673 no . .C(3) H(4A) 2.6342 no . .C(3) H(4B) 2.9853 no . .C(3) H(4C) 3.2495 no . .C(4) H(3) 2.8240 no . .C(5) H(1) 3.3362 no . .C(5) H(6) 3.1294 no . .C(5) H(7) 3.1132 no . .

C(5) H(8A) 2.7598 no . .C(5) H(8B) 2.7535 no . .C(5) H(8C) 3.2513 no . .C(6) H(1) 2.6409 no . .C(7) H(8A) 3.1203 no . .C(7) H(8B) 3.1461 no . .C(7) H(8C) 2.5871 no . .C(8) H(7) 2.8103 no . .C(9) H(1) 3.3348 no . .C(9) H(10) 3.1279 no . .C(9) H(11) 3.1544 no . .C(9) H(12A) 2.6222 no . .C(9) H(12B) 3.2234 no . .C(9) H(12C) 3.0010 no . .C(10) H(1) 2.6849 no . .C(11) H(12A) 3.2861 no . .C(11) H(12B) 2.6872 no . .C(11) H(12C) 2.9174 no . .C(12) H(11) 2.8325 no . .B(1) H(2) 2.8091 no . .B(1) H(6) 2.7626 no . .B(1) H(10) 2.8168 no . .H(1) H(2) 2.5934 no . .H(1) H(6) 2.5813 no . .H(1) H(10) 2.6228 no . .H(2) H(3) 2.4586 no . .H(3) H(4A) 2.6137 no . .H(3) H(4B) 3.2381 no . .H(4B) H(8A) 3.1799 no . 3_555H(4C) H(12A) 3.5856 no . 3_555H(6) H(7) 2.4801 no . .H(7) H(8A) 3.4426 no . .H(7) H(8B) 3.4857 no . .H(7) H(8C) 2.5271 no . .H(10) H(11) 2.4695 no . .H(11) H(12B) 2.7052 no . .

H(11) H(12C) 3.1193 no . .H(12C) H(12C) 3.4977 no . 2_555H(12C) H(12C) 3.4977 no . 3_555Cl(1) H(1) 3.5787 no . .Cl(1) H(1) 3.5787 no . 12_657Cl(1) H(3) 3.3666 no . 18_466Cl(1) H(3) 3.3666 no . 21_665Cl(1) H(4A) 3.0235 no . 18_466Cl(1) H(4A) 3.0235 no . 21_665Cl(1) H(10) 3.1310 no . .Cl(1) H(10) 3.1310 no . 12_657Cl(2) H(1) 3.3568 no . .Cl(2) H(1) 3.3568 no . 12_657Cl(2) H(3) 2.9337 no . 18_466Cl(2) H(3) 2.9337 no . 21_665Cl(2) H(4A) 2.8318 no . 18_466Cl(2) H(4A) 2.8318 no . 21_665Cl(2) H(10) 3.1596 no . .Cl(2) H(10) 3.1596 no . 12_657S(4) H(12B) 2.8748 no . 23_665S(5) H(2) 3.0689 no . 18_466O(2) H(4A) 3.5872 no . 20_646O(2) H(4B) 3.5752 no . 20_646O(2) H(8C) 3.3993 no . 17_466O(2) H(8C) 2.8770 no . 19_646O(2) H(10) 3.1540 no . .O(2) H(10) 3.1837 no . 10_665O(2) H(11) 3.2420 no . .O(2) H(11) 3.0491 no . 10_665O(3) H(1) 3.4406 no . 12_657O(3) H(7) 2.9539 no . 14_445O(3) H(10) 2.4387 no . 12_657O(4) H(1) 3.5528 no . 10_665O(4) H(2) 3.5734 no . 12_657O(4) H(7) 3.1554 no . 14_445O(4) H(7) 2.7015 no . 17_466

O(4) H(10) 3.0828 no . 10_665O(4) H(10) 3.4687 no . 12_657O(5) H(8B) 3.3505 no . 17_466O(5) H(8C) 3.0907 no . 17_466O(5) H(11) 2.4207 no . 10_665O(5) H(12B) 3.4422 no . 10_665O(6) H(8A) 3.2473 no . 19_646O(6) H(11) 3.1421 no . 10_665O(6) H(12B) 3.2767 no . 10_665N(1) H(6) 3.5433 no . 19_646N(1) H(7) 3.3150 no . 19_646N(2) H(6) 2.7833 no . 19_646N(3) H(4C) 3.4705 no . 21_665N(4) H(12A) 3.5568 no . 23_665N(5) H(3) 2.8039 no . 18_466N(6) H(2) 3.5652 no . 18_466N(6) H(3) 3.2124 no . 18_466C(1) H(6) 3.2156 no . 19_646C(1) H(7) 3.4223 no . 19_646C(2) H(4C) 3.5978 no . 21_665C(2) H(6) 3.3730 no . 19_646C(3) H(6) 2.9222 no . 19_646C(3) H(6) 3.5196 no . 23_665C(4) H(1) 3.1796 no . 19_646C(4) H(2) 3.5950 no . 19_646C(4) H(6) 3.2617 no . 19_646C(5) H(12A) 3.3988 no . 23_665C(5) H(12B) 3.3121 no . 23_665C(6) H(2) 3.3956 no . 18_466C(6) H(4C) 3.3607 no . 21_665C(7) H(10) 3.3892 no . 21_665C(8) H(11) 3.3379 no . 21_665C(9) H(2) 3.1281 no . 18_466C(9) H(3) 3.0965 no . 18_466C(10) H(3) 2.7400 no . 18_466C(10) H(7) 2.9181 no . 19_646

C(10) H(8C) 3.2452 no . 19_646C(11) H(3) 3.0108 no . 18_466C(11) H(8C) 2.9321 no . 19_646C(12) H(8B) 3.4633 no . 18_466C(13) H(8A) 3.2419 no . 19_646C(13) H(8C) 2.7507 no . 17_466C(13) H(8C) 2.8382 no . 19_646C(13) H(10) 3.5216 no . 10_665C(13) H(11) 3.3422 no . .C(13) H(11) 2.2909 no . 10_665B(1) H(4C) 3.5355 no . 21_665H(1) Cl(1) 3.5787 no . .H(1) Cl(2) 3.3568 no . .H(1) O(3) 3.4406 no . 12_657H(1) O(4) 3.5528 no . 10_665H(1) C(4) 3.1796 no . 21_665H(1) H(3) 3.4984 no . 18_466H(1) H(4A) 2.6881 no . 21_665H(1) H(4C) 2.8594 no . 21_665H(2) S(5) 3.0689 no . 23_665H(2) O(4) 3.5734 no . 12_657H(2) N(6) 3.5652 no . 23_665H(2) C(4) 3.5950 no . 21_665H(2) C(6) 3.3956 no . 23_665H(2) C(9) 3.1281 no . 23_665H(2) H(4A) 3.5474 no . 21_665H(2) H(4C) 2.8239 no . 21_665H(2) H(6) 3.2443 no . 23_665H(3) Cl(1) 3.3666 no . 19_646H(3) Cl(2) 2.9337 no . 19_646H(3) N(5) 2.8039 no . 23_665H(3) N(6) 3.2124 no . 23_665H(3) C(9) 3.0965 no . 23_665H(3) C(10) 2.7400 no . 23_665H(3) C(11) 3.0108 no . 23_665H(3) H(1) 3.4984 no . 23_665

H(3) H(6) 3.2231 no . 19_646H(3) H(6) 3.0545 no . 23_665H(3) H(10) 3.0824 no . 23_665H(3) H(11) 3.5126 no . 23_665H(4A) Cl(1) 3.0235 no . 19_646H(4A) Cl(2) 2.8318 no . 19_646H(4A) O(2) 3.5872 no . 17_566H(4A) H(1) 2.6881 no . 19_646H(4A) H(2) 3.5474 no . 19_646H(4A) H(6) 3.1475 no . 19_646H(4B) O(2) 3.5752 no . 17_566H(4C) N(3) 3.4705 no . 19_646H(4C) C(2) 3.5978 no . 19_646H(4C) C(6) 3.3607 no . 19_646H(4C) B(1) 3.5355 no . 19_646H(4C) H(1) 2.8594 no . 19_646H(4C) H(2) 2.8239 no . 19_646H(4C) H(6) 3.2300 no . 19_646H(6) N(1) 3.5433 no . 21_665H(6) N(2) 2.7833 no . 21_665H(6) C(1) 3.2156 no . 21_665H(6) C(2) 3.3730 no . 21_665H(6) C(3) 3.5196 no . 18_466H(6) C(3) 2.9222 no . 21_665H(6) C(4) 3.2617 no . 21_665H(6) H(2) 3.2443 no . 18_466H(6) H(3) 3.0545 no . 18_466H(6) H(3) 3.2231 no . 21_665H(6) H(4A) 3.1475 no . 21_665H(6) H(4C) 3.2300 no . 21_665H(7) O(3) 2.9539 no . 15_455H(7) O(4) 3.1554 no . 15_455H(7) O(4) 2.7015 no . 20_656H(7) N(1) 3.3150 no . 21_665H(7) C(1) 3.4223 no . 21_665H(7) C(10) 2.9181 no . 21_665

H(7) H(10) 2.5168 no . 21_665H(8A) O(6) 3.2473 no . 21_665H(8A) C(13) 3.2419 no . 21_665H(8B) O(5) 3.3505 no . 20_656H(8B) C(12) 3.4633 no . 23_665H(8B) H(11) 3.3460 no . 21_665H(8B) H(12A) 3.3580 no . 23_665H(8B) H(12B) 2.9036 no . 23_665H(8C) O(2) 3.3993 no . 20_656H(8C) O(2) 2.8770 no . 21_665H(8C) O(5) 3.0907 no . 20_656H(8C) C(10) 3.2452 no . 21_665H(8C) C(11) 2.9321 no . 21_665H(8C) C(13) 2.7507 no . 20_656H(8C) C(13) 2.8382 no . 21_665H(8C) H(10) 3.1252 no . 21_665H(8C) H(11) 2.5125 no . 21_665H(10) Cl(1) 3.1310 no . .H(10) Cl(2) 3.1596 no . .H(10) O(2) 3.1540 no . .H(10) O(2) 3.1837 no . 10_665H(10) O(3) 2.4387 no . 12_657H(10) O(4) 3.0828 no . 10_665H(10) O(4) 3.4687 no . 12_657H(10) C(7) 3.3892 no . 19_646H(10) C(13) 3.5216 no . 10_665H(10) H(3) 3.0824 no . 18_466H(10) H(7) 2.5168 no . 19_646H(10) H(8C) 3.1252 no . 19_646H(11) O(2) 3.2420 no . .H(11) O(2) 3.0491 no . 10_665H(11) O(5) 2.4207 no . 10_665H(11) O(6) 3.1421 no . 10_665H(11) C(8) 3.3379 no . 19_646H(11) C(13) 3.3422 no . .H(11) C(13) 2.2909 no . 10_665

H(11) H(3) 3.5126 no . 18_466H(11) H(8B) 3.3460 no . 19_646H(11) H(8C) 2.5125 no . 19_646H(12A) N(4) 3.5568 no . 18_466H(12A) C(5) 3.3988 no . 18_466H(12A) H(8B) 3.3580 no . 18_466H(12B) S(4) 2.8748 no . 18_466H(12B) O(5) 3.4422 no . 10_665H(12B) O(6) 3.2767 no . 10_665H(12B) C(5) 3.3121 no . 18_466H(12B) H(8B) 2.9036 no . 18_466

#==============================================================================



#==============================================================================

data_CCDC994385

#==============================================================================# CHEMICAL DATA

_chemical_formula_sum 'C38 H64 B3 F Mo3 N18 O7 P S12'_chemical_formula_moiety 'C38 H64 B3 F Mo3 N18 O7 P S12'_chemical_formula_weight 1639.98_chemical_melting_point ?

#==============================================================================# CRYSTAL DATA_symmetry_cell_setting monoclinic_symmetry_space_group_name_H-M 'P 1 21/n 1'_symmetry_space_group_name_Hall '-P 2yn'_symmetry_Int_Tables_number 14loop__symmetry_equiv_pos_site_id_symmetry_equiv_pos_as_xyz1 '+X,+Y,+Z'2 '1/2-X,1/2+Y,1/2-Z'3 '-X,-Y,-Z'4 '1/2+X,1/2-Y,1/2+Z'#------------------------------------------------------------------------------_cell_length_a 22.6355(12)_cell_length_b 13.5794(6)_cell_length_c 22.9938(8)_cell_angle_alpha 90.0000_cell_angle_beta 112.1798(17)_cell_angle_gamma 90.0000_cell_volume 6544.8(6)_cell_formula_units_Z 4_cell_measurement_reflns_used 43407_cell_measurement_theta_min 1.78

_cell_measurement_theta_max 25.51_cell_measurement_temperature 296#------------------------------------------------------------------------------_exptl_crystal_description unknown_exptl_crystal_colour unknown_exptl_crystal_size_max 0.100_exptl_crystal_size_mid 0.100_exptl_crystal_size_min 0.100_exptl_crystal_density_diffrn 1.664_exptl_crystal_density_meas ?_exptl_crystal_density_method 'not measured'_exptl_crystal_F_000 3324.00_exptl_absorpt_coefficient_mu 1.033_exptl_absorpt_correction_type multi-scan_exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)'_exptl_absorpt_correction_T_min 0.715_exptl_absorpt_correction_T_max 0.902


_diffrn_ambient_temperature 296_diffrn_radiation_type 'Mo K\a'_diffrn_radiation_wavelength 0.71069_diffrn_measurement_device_type 'Rigaku R-AXIS IV'_diffrn_measurement_method \w_diffrn_detector_area_resol_mean 10.000_diffrn_reflns_number 33199_diffrn_reflns_av_R_equivalents 0.0455_diffrn_reflns_theta_max 25.25_diffrn_reflns_theta_full 25.25_diffrn_measured_fraction_theta_max 0.937_diffrn_measured_fraction_theta_full 0.937_diffrn_reflns_limit_h_min -27_diffrn_reflns_limit_h_max 24

_diffrn_reflns_limit_k_min -16_diffrn_reflns_limit_k_max 16_diffrn_reflns_limit_l_min -25_diffrn_reflns_limit_l_max 27_diffrn_standards_number 0_diffrn_standards_interval_count ._diffrn_standards_decay_% ?

#==============================================================================# REFINEMENT DATA

_refine_special_details; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).;_reflns_number_total 11122_reflns_number_gt 10020_reflns_threshold_expression F^2^>2.0\s(F^2^)_refine_ls_structure_factor_coef Fsqd_refine_ls_R_factor_gt 0.0479_refine_ls_wR_factor_ref 0.1276_refine_ls_number_restraints 0_refine_ls_hydrogen_treatment constr_refine_ls_number_reflns 11108_refine_ls_number_parameters 777_refine_ls_goodness_of_fit_ref 1.070_refine_ls_weighting_scheme calc_refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0630P)^2^+27.7491P] where P=(Fo^2^+2Fc^2^)/3'_atom_sites_solution_hydrogens geom_atom_sites_solution_primary direct

_atom_sites_solution_secondary difmap_refine_ls_shift/su_max 0.000_refine_diff_density_max 1.490_refine_diff_density_min -0.870_refine_ls_extinction_method none_refine_ls_extinction_coef ?

loop__atom_type_symbol_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source 'C' 'C' 0.0033 0.0016 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'H' 'H' 0.0000 0.0000 ;International Tables for Crystallography(1992, Vol. C, Table 6.1.1.4); 'O' 'O' 0.0106 0.0060 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'N' 'N' 0.0061 0.0033 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Mo' 'Mo' -1.6832 0.6857 ;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'B' 'B' 0.0013 0.0007 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'F' 'F' 0.0171 0.0103 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'P' 'P' 0.1023 0.0942 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'S' 'S' 0.1246 0.1234 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);


loop__atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy

_atom_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_group Mo1 Mo 0.283906(18) 0.12628(3) -0.036157(18) 0.01523(11) Uani 1.0 4 d . . . Mo2 Mo 0.250956(19) 0.12938(3) 0.064867(18) 0.01583(11) Uani 1.0 4 d . . . Mo3 Mo 0.355078(19) 0.23570(3) 0.067611(18) 0.01597(11) Uani 1.0 4 d . . . S1 S 0.24792(6) 0.26604(8) 0.00120(5) 0.0165(3) Uani 1.0 4 d . . . S2 S 0.39340(10) 0.12570(12) 0.01554(8) 0.0173(4) Uiso 0.8000 4 d . . . S3 S 0.26183(13) -0.0063(3) 0.01166(13) 0.0225(7) Uiso 0.5000 4 d . . . S4 S 0.35113(12) 0.12998(15) 0.14347(12) 0.0149(6) Uiso 0.7000 4 d . . . S5 S 0.31223(6) 0.23468(9) -0.11578(5) 0.0191(3) Uani 1.0 4 d . . . S6 S 0.30535(6) -0.02304(9) -0.09525(6) 0.0250(3) Uani 1.0 4 d . . . S7 S 0.17356(6) 0.12718(8) -0.12202(5) 0.0172(3) Uani 1.0 4 d . . . S8 S 0.12797(6) 0.09917(9) -0.00086(6) 0.0203(3) Uani 1.0 4 d . . . S9 S 0.24253(6) -0.00544(9) 0.13983(6) 0.0248(3) Uani 1.0 4 d . . . S10 S 0.20750(6) 0.24841(8) 0.12341(5) 0.0193(3) Uani 1.0 4 d . . . S11 S 0.34574(6) 0.36586(9) 0.14657(6) 0.0206(3) Uani 1.0 4 d . . . S12 S 0.47737(6) 0.23571(9) 0.13649(6) 0.0247(3) Uani 1.0 4 d . . . S13 S 0.37704(6) 0.38414(8) 0.01385(6) 0.0187(3) Uani 1.0 4 d . . . P1 P -0.08897(7) 0.39972(10) 0.12298(7) 0.0305(4) Uani 1.0 4 d . . . F1 F -0.03011(18) 0.4422(3) 0.10975(19) 0.0504(10) Uani 1.0 4 d . . . F2 F -0.10381(18) 0.3239(3) 0.06630(16) 0.0439(9) Uani 1.0 4 d . . . F3 F -0.0428(3) 0.3188(3) 0.16952(19) 0.0582(11) Uani 1.0 4 d . . . F4 F -0.1347(2) 0.4783(4) 0.07763(19) 0.0604(12) Uani 1.0 4 d . . . F5 F -0.07442(19) 0.4728(3) 0.18056(18) 0.0484(10) Uani 1.0 4 d . . . F6 F -0.1468(2) 0.3554(3) 0.1379(2) 0.0566(11) Uani 1.0 4 d . . . O1 O 0.2641(4) 0.0284(7) 0.0132(4) 0.022(2) Uiso 0.5000 4 d . . . O2 O 0.3399(8) 0.1350(11) 0.1291(8) 0.023(5) Uiso 0.3000 4 d . . . O3 O 0.3737(13) 0.1286(16) 0.0131(11) 0.031(7) Uiso 0.2000 4 d . . . O4 O 0.3774(3) 0.1100(4) 0.3849(3) 0.0561(13) Uani 1.0 4 d . . . O5 O 0.3441(3) -0.2344(4) -0.0354(3) 0.0739(17) Uani 1.0 4 d . . . O6 O 0.0915(4) 0.5389(6) 0.0677(4) 0.088(2) Uani 1.0 4 d . . . O7 O -0.2832(4) 0.2801(6) 0.0785(4) 0.067(2) Uiso 0.7000 4 d . . . O8 O -0.2423(11) 0.2533(17) 0.0598(11) 0.084(6) Uiso 0.3000 4 d . . .

O9 O 0.1696(6) 0.4818(8) 0.2158(5) 0.053(3) Uiso 0.5000 4 d . . . O9a O 0.1442(8) 0.5131(11) 0.2179(7) 0.088(5) Uiso 0.5000 4 d . . . O10 O 0.5688(6) 0.1582(8) -0.0824(6) 0.071(3) Uiso 0.6000 4 d . . . O10a O 0.5987(10) 0.1476(15) -0.0411(11) 0.099(6) Uiso 0.4000 4 d . . . N1 N 0.1418(2) -0.0597(3) -0.1632(2) 0.0221(9) Uani 1.0 4 d . . . N2 N 0.18673(19) 0.0169(3) -0.21828(19) 0.0200(9) Uani 1.0 4 d . . . N3 N 0.3004(2) 0.0624(3) -0.20623(19) 0.0231(9) Uani 1.0 4 d . . . N4 N 0.3964(2) 0.0253(4) -0.1403(3) 0.0323(11) Uani 1.0 4 d . . . N5 N 0.4949(2) 0.4514(3) 0.0965(2) 0.0253(10) Uani 1.0 4 d . . . N6 N 0.4979(2) 0.3687(4) 0.0171(2) 0.0271(10) Uani 1.0 4 d . . . N7 N 0.4105(2) 0.5289(3) 0.1296(2) 0.0244(10) Uani 1.0 4 d . . . N8 N 0.4914(2) 0.4104(4) 0.2033(2) 0.0271(10) Uani 1.0 4 d . . . N9 N 0.3068(2) 0.5405(4) 0.0883(2) 0.0273(10) Uani 1.0 4 d . . . N10 N 0.0611(2) 0.2616(3) 0.0050(2) 0.0235(9) Uani 1.0 4 d . . . N11 N 0.0710(2) 0.1583(3) 0.08001(19) 0.0231(9) Uani 1.0 4 d . . . N12 N 0.1552(3) 0.1232(3) 0.1873(2) 0.0260(10) Uani 1.0 4 d . . . N13 N 0.2439(3) 0.1961(4) 0.2455(2) 0.0300(11) Uani 1.0 4 d . . . N14 N 0.1520(3) -0.1368(3) 0.0744(3) 0.0324(11) Uani 1.0 4 d . . . N15 N 0.1111(2) -0.0170(3) 0.1086(2) 0.0246(10) Uani 1.0 4 d . . . N16 N 0.21470(19) 0.1948(3) -0.23073(18) 0.0197(9) Uani 1.0 4 d . . . N17 N 0.2080(2) 0.3371(3) -0.18945(19) 0.0234(9) Uani 1.0 4 d . . . N18 N 0.4965(3) 0.2784(4) 0.2580(2) 0.0307(11) Uani 1.0 4 d . . . C1 C 0.1682(3) 0.0260(4) -0.1694(3) 0.0182(10) Uani 1.0 4 d . . . C2 C 0.1439(3) -0.1249(4) -0.2080(3) 0.0276(12) Uani 1.0 4 d . . . C3 C 0.1722(3) -0.0772(4) -0.2416(3) 0.0248(11) Uani 1.0 4 d . . . C4 C 0.1180(3) -0.0831(4) -0.1139(3) 0.0307(12) Uani 1.0 4 d . . . C5 C 0.3335(3) 0.0220(4) -0.1492(3) 0.0247(11) Uani 1.0 4 d . . . C6 C 0.3438(3) 0.0917(4) -0.2317(3) 0.0298(12) Uani 1.0 4 d . . . C7 C 0.4024(3) 0.0690(5) -0.1919(3) 0.0385(15) Uani 1.0 4 d . . . C8 C 0.4490(3) -0.0127(6) -0.0863(3) 0.0456(16) Uani 1.0 4 d . . . C9 C 0.3305(3) 0.6279(4) 0.0760(3) 0.0369(14) Uani 1.0 4 d . . . C10 C 0.3946(3) 0.6208(4) 0.1017(3) 0.0346(14) Uani 1.0 4 d . . . C11 C 0.2392(3) 0.5128(5) 0.0656(3) 0.0378(14) Uani 1.0 4 d . . . C12 C 0.3552(3) 0.4799(4) 0.1205(3) 0.0221(11) Uani 1.0 4 d . . . C13 C 0.5576(3) 0.4481(5) 0.1011(3) 0.0305(12) Uani 1.0 4 d . . . C14 C 0.5593(3) 0.3976(4) 0.0517(3) 0.0316(13) Uani 1.0 4 d . . .

C15 C 0.4587(3) 0.4016(4) 0.0447(3) 0.0227(11) Uani 1.0 4 d . . . C16 C 0.3001(3) 0.2592(5) 0.2649(3) 0.0388(15) Uani 1.0 4 d . . . C17 C 0.2009(3) 0.1859(4) 0.1860(3) 0.0233(11) Uani 1.0 4 d . . . C18 C 0.1711(3) 0.0930(5) 0.2483(3) 0.0334(13) Uani 1.0 4 d . . . C19 C 0.2257(3) 0.1383(5) 0.2847(3) 0.0373(14) Uani 1.0 4 d . . . C20 C 0.0373(3) 0.2392(4) 0.0873(3) 0.0281(12) Uani 1.0 4 d . . . C21 C 0.0310(3) 0.3029(4) 0.0410(3) 0.0294(12) Uani 1.0 4 d . . . C22 C 0.0680(3) 0.3093(4) -0.0486(3) 0.0307(12) Uani 1.0 4 d . . . C23 C 0.0860(3) 0.1745(4) 0.0296(3) 0.0209(10) Uani 1.0 4 d . . . C24 C 0.1664(3) -0.0525(4) 0.1074(3) 0.0286(12) Uani 1.0 4 d . . . C25 C 0.1980(3) -0.1999(5) 0.0611(4) 0.0443(16) Uani 1.0 4 d . . . C26 C 0.5000(4) 0.1762(5) 0.2772(3) 0.0425(15) Uani 1.0 4 d . . . C27 C 0.5029(3) 0.3574(5) 0.2966(3) 0.0383(14) Uani 1.0 4 d . . . C28 C 0.5000(3) 0.4379(5) 0.2631(3) 0.0320(13) Uani 1.0 4 d . . . C29 C 0.4883(3) 0.3115(4) 0.1998(3) 0.0274(12) Uani 1.0 4 d . . . C30 C 0.4779(3) 0.3082(5) -0.0397(3) 0.0335(13) Uani 1.0 4 d . . . C31 C 0.2432(3) 0.2540(4) -0.1801(3) 0.0199(10) Uani 1.0 4 d . . . C32 C 0.2205(3) 0.4169(4) -0.1438(3) 0.0322(13) Uani 1.0 4 d . . . C33 C 0.1605(3) 0.2422(4) -0.2707(3) 0.0263(11) Uani 1.0 4 d . . . C34 C 0.0622(3) -0.0801(4) 0.0748(3) 0.0324(13) Uani 1.0 4 d . . . C35 C 0.0875(3) -0.1548(4) 0.0542(3) 0.0384(14) Uani 1.0 4 d . . . C36 C 0.1556(3) 0.3293(4) -0.2457(3) 0.0279(12) Uani 1.0 4 d . . . C37 C 0.1222(5) 0.4179(8) 0.2238(5) 0.078(3) Uiso 1.0 4 d . . . C38 C 0.5985(5) 0.0993(8) -0.1100(5) 0.079(3) Uiso 1.0 4 d . . . B1 B 0.4794(3) 0.4899(5) 0.1519(3) 0.0271(13) Uani 1.0 4 d . . . B2 B 0.2286(3) 0.0869(5) -0.2399(3) 0.0221(12) Uani 1.0 4 d . . . B3 B 0.0964(3) 0.0818(5) 0.1329(3) 0.0269(13) Uani 1.0 4 d . . . H1 H 0.1288 -0.1893 -0.2139 0.0331 Uiso 1.0 4 calc R . . H46 H 0.5082 0.5452 0.1705 0.0325 Uiso 1.0 4 calc R . . H2 H 0.1806 -0.1033 -0.2751 0.0298 Uiso 1.0 4 calc R . . H47 H 0.2174 0.0762 -0.2849 0.0265 Uiso 1.0 4 calc R . . H3 H 0.1517 -0.1118 -0.0788 0.0368 Uiso 1.0 4 calc R . . H48 H 0.0629 0.0700 0.1494 0.0323 Uiso 1.0 4 calc R . . H4 H 0.0833 -0.1290 -0.1298 0.0368 Uiso 1.0 4 calc R . . H5 H 0.1034 -0.0240 -0.1008 0.0368 Uiso 1.0 4 calc R . . H6 H 0.3337 0.1225 -0.2704 0.0357 Uiso 1.0 4 calc R . .

H7 H 0.4402 0.0805 -0.1978 0.0462 Uiso 1.0 4 calc R . . H8 H 0.4642 0.0378 -0.0550 0.0547 Uiso 1.0 4 calc R . . H9 H 0.4830 -0.0330 -0.0991 0.0547 Uiso 1.0 4 calc R . . H10 H 0.4347 -0.0681 -0.0693 0.0547 Uiso 1.0 4 calc R . . H11 H 0.3069 0.6815 0.0543 0.0443 Uiso 1.0 4 calc R . . H12 H 0.4233 0.6693 0.1008 0.0415 Uiso 1.0 4 calc R . . H13 H 0.2214 0.5336 0.0954 0.0454 Uiso 1.0 4 calc R . . H14 H 0.2353 0.4426 0.0605 0.0454 Uiso 1.0 4 calc R . . H15 H 0.2166 0.5441 0.0259 0.0454 Uiso 1.0 4 calc R . . H16 H 0.5924 0.4759 0.1330 0.0366 Uiso 1.0 4 calc R . . H17 H 0.5952 0.3846 0.0425 0.0379 Uiso 1.0 4 calc R . . H18 H 0.3357 0.2227 0.2631 0.0466 Uiso 1.0 4 calc R . . H19 H 0.3097 0.2816 0.3070 0.0466 Uiso 1.0 4 calc R . . H20 H 0.2919 0.3149 0.2372 0.0466 Uiso 1.0 4 calc R . . H21 H 0.1481 0.0486 0.2623 0.0400 Uiso 1.0 4 calc R . . H22 H 0.2468 0.1316 0.3279 0.0447 Uiso 1.0 4 calc R . . H23 H 0.0217 0.2478 0.1190 0.0337 Uiso 1.0 4 calc R . . H24 H 0.0103 0.3635 0.0345 0.0353 Uiso 1.0 4 calc R . . H25 H 0.0322 0.2928 -0.0860 0.0368 Uiso 1.0 4 calc R . . H26 H 0.1066 0.2872 -0.0524 0.0368 Uiso 1.0 4 calc R . . H27 H 0.0697 0.3794 -0.0426 0.0368 Uiso 1.0 4 calc R . . H28 H 0.2014 -0.1793 0.0225 0.0532 Uiso 1.0 4 calc R . . H29 H 0.1838 -0.2670 0.0572 0.0532 Uiso 1.0 4 calc R . . H30 H 0.2390 -0.1946 0.0947 0.0532 Uiso 1.0 4 calc R . . H31 H 0.5433 0.1539 0.2910 0.0510 Uiso 1.0 4 calc R . . H32 H 0.4737 0.1369 0.2423 0.0510 Uiso 1.0 4 calc R . . H33 H 0.4850 0.1703 0.3110 0.0510 Uiso 1.0 4 calc R . . H34 H 0.5083 0.3550 0.3387 0.0460 Uiso 1.0 4 calc R . . H35 H 0.5033 0.5023 0.2779 0.0384 Uiso 1.0 4 calc R . . H36 H 0.4675 0.3500 -0.0758 0.0402 Uiso 1.0 4 calc R . . H37 H 0.4410 0.2703 -0.0427 0.0402 Uiso 1.0 4 calc R . . H38 H 0.5119 0.2646 -0.0378 0.0402 Uiso 1.0 4 calc R . . H39 H 0.1979 0.4047 -0.1166 0.0386 Uiso 1.0 4 calc R . . H40 H 0.2063 0.4781 -0.1656 0.0386 Uiso 1.0 4 calc R . . H41 H 0.2654 0.4205 -0.1194 0.0386 Uiso 1.0 4 calc R . . H42 H 0.1321 0.2176 -0.3087 0.0315 Uiso 1.0 4 calc R . .

H43 H 0.0192 -0.0720 0.0677 0.0388 Uiso 1.0 4 calc R . . H44 H 0.0658 -0.2086 0.0308 0.0460 Uiso 1.0 4 calc R . . H45 H 0.1235 0.3757 -0.2626 0.0335 Uiso 1.0 4 calc R . .

loop__atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_12_atom_site_aniso_U_13_atom_site_aniso_U_23 Mo1 0.0164(2) 0.0151(2) 0.0155(2) 0.00134(14) 0.00743(18) 0.00115(14) Mo2 0.0195(3) 0.0153(2) 0.0137(2) 0.00040(15) 0.00731(18) 0.00080(14) Mo3 0.0187(3) 0.0180(2) 0.0138(2) 0.00325(15) 0.00901(18) 0.00136(14) S1 0.0192(6) 0.0170(6) 0.0156(6) 0.0036(5) 0.0092(5) 0.0022(4) S5 0.0213(6) 0.0219(6) 0.0160(6) -0.0022(5) 0.0095(6) -0.0010(5) S6 0.0260(7) 0.0223(7) 0.0251(7) 0.0071(5) 0.0078(6) -0.0026(5) S7 0.0179(6) 0.0186(6) 0.0167(6) 0.0011(5) 0.0081(6) -0.0004(5) S8 0.0217(6) 0.0222(6) 0.0196(6) -0.0005(5) 0.0109(6) -0.0024(5) S9 0.0284(7) 0.0200(6) 0.0253(7) 0.0001(5) 0.0092(6) 0.0067(5) S10 0.0249(7) 0.0202(6) 0.0172(6) -0.0011(5) 0.0128(6) -0.0002(5) S11 0.0243(7) 0.0219(6) 0.0200(6) -0.0024(5) 0.0136(6) -0.0033(5) S12 0.0228(7) 0.0300(7) 0.0208(7) 0.0085(5) 0.0077(6) 0.0010(5) S13 0.0186(6) 0.0208(6) 0.0196(6) 0.0001(5) 0.0103(6) 0.0018(5) P1 0.0411(9) 0.0243(7) 0.0379(9) 0.0019(6) 0.0283(8) -0.0006(6) F1 0.052(3) 0.053(3) 0.064(3) -0.0095(18) 0.042(3) -0.0109(19) F2 0.060(3) 0.043(2) 0.043(2) -0.0072(17) 0.035(2) -0.0116(16) F3 0.082(3) 0.049(3) 0.051(3) 0.027(2) 0.033(3) 0.0112(19) F4 0.070(3) 0.064(3) 0.055(3) 0.030(3) 0.033(3) 0.020(2) F5 0.068(3) 0.040(2) 0.053(3) -0.0070(18) 0.041(3) -0.0147(17) F6 0.072(3) 0.056(3) 0.067(3) -0.018(2) 0.055(3) -0.011(2) O4 0.069(4) 0.040(3) 0.054(3) 0.003(3) 0.017(3) 0.012(3) O5 0.068(4) 0.054(4) 0.099(5) 0.014(3) 0.030(4) 0.017(3) O6 0.075(5) 0.099(5) 0.080(5) -0.003(4) 0.018(4) -0.005(4)

N1 0.022(3) 0.018(2) 0.028(3) 0.0014(16) 0.011(2) -0.0001(17) N2 0.021(3) 0.020(2) 0.020(2) 0.0001(16) 0.0078(19) -0.0053(16) N3 0.025(3) 0.024(3) 0.024(3) -0.0008(17) 0.013(2) -0.0104(17) N4 0.021(3) 0.043(3) 0.032(3) 0.004(2) 0.009(3) -0.013(2) N5 0.022(3) 0.027(3) 0.030(3) -0.0044(17) 0.013(2) -0.0010(18) N6 0.023(3) 0.033(3) 0.030(3) 0.0029(18) 0.016(3) 0.0024(19) N7 0.026(3) 0.021(2) 0.030(3) -0.0024(17) 0.014(3) -0.0028(17) N8 0.020(3) 0.034(3) 0.027(3) -0.0007(18) 0.008(2) -0.0039(19) N9 0.021(3) 0.029(3) 0.031(3) 0.0028(18) 0.009(3) -0.0044(19) N10 0.024(3) 0.024(3) 0.023(3) 0.0002(17) 0.008(2) -0.0017(17) N11 0.026(3) 0.025(3) 0.023(3) -0.0008(18) 0.015(2) -0.0018(17) N12 0.033(3) 0.029(3) 0.025(3) -0.0066(19) 0.021(3) 0.0008(18) N13 0.039(3) 0.034(3) 0.022(3) -0.007(2) 0.018(3) -0.0004(19) N14 0.032(3) 0.020(3) 0.040(3) -0.0023(19) 0.009(3) 0.0017(19) N15 0.027(3) 0.024(3) 0.023(3) -0.0047(18) 0.010(2) 0.0063(17) N16 0.023(3) 0.023(2) 0.015(2) 0.0007(17) 0.0083(19) 0.0023(16) N17 0.033(3) 0.019(2) 0.023(3) 0.0043(18) 0.016(3) 0.0045(17) N18 0.033(3) 0.036(3) 0.021(3) 0.009(2) 0.008(3) 0.0048(19) C1 0.015(3) 0.021(3) 0.017(3) 0.0013(18) 0.004(3) -0.0037(18) C2 0.026(3) 0.020(3) 0.034(3) 0.002(2) 0.009(3) -0.005(2) C3 0.026(3) 0.023(3) 0.024(3) 0.003(2) 0.008(3) -0.004(2) C4 0.031(3) 0.027(3) 0.042(4) -0.002(3) 0.023(3) 0.003(3) C5 0.022(3) 0.026(3) 0.027(3) 0.005(2) 0.010(3) -0.011(2) C6 0.031(3) 0.035(3) 0.029(3) -0.006(3) 0.018(3) -0.011(3) C7 0.028(4) 0.053(4) 0.038(4) -0.003(3) 0.018(3) -0.016(3) C8 0.025(4) 0.069(5) 0.040(4) 0.014(3) 0.009(3) -0.008(4) C9 0.044(4) 0.023(3) 0.053(4) 0.009(3) 0.029(4) 0.007(3) C10 0.033(4) 0.021(3) 0.057(4) -0.001(3) 0.026(4) 0.005(3) C11 0.023(3) 0.037(4) 0.049(4) 0.007(3) 0.008(3) -0.011(3) C12 0.023(3) 0.025(3) 0.022(3) 0.001(2) 0.012(3) -0.003(2) C13 0.017(3) 0.041(4) 0.035(3) -0.002(3) 0.010(3) 0.002(3) C14 0.023(3) 0.036(3) 0.042(4) 0.001(3) 0.021(3) 0.006(3) C15 0.026(3) 0.026(3) 0.022(3) 0.001(2) 0.016(3) 0.005(2) C16 0.045(4) 0.045(4) 0.020(3) -0.015(3) 0.005(3) 0.001(3) C17 0.026(3) 0.028(3) 0.015(3) -0.001(2) 0.008(3) -0.0019(19) C18 0.042(4) 0.041(4) 0.020(3) -0.011(3) 0.014(3) 0.007(3)

C19 0.051(4) 0.047(4) 0.016(3) -0.005(3) 0.014(3) 0.006(3) C20 0.027(3) 0.035(3) 0.028(3) 0.004(3) 0.018(3) -0.006(3) C21 0.030(3) 0.030(3) 0.034(3) 0.003(3) 0.018(3) -0.005(3) C22 0.037(4) 0.029(3) 0.026(3) 0.007(3) 0.013(3) 0.008(3) C23 0.022(3) 0.022(3) 0.019(3) -0.0022(19) 0.008(3) -0.0001(19) C24 0.040(4) 0.019(3) 0.030(3) 0.003(3) 0.017(3) 0.008(2) C25 0.042(4) 0.024(3) 0.064(5) 0.001(3) 0.016(4) -0.011(3) C26 0.053(5) 0.042(4) 0.027(3) 0.009(3) 0.009(4) 0.010(3) C27 0.044(4) 0.046(4) 0.025(3) 0.004(3) 0.012(3) -0.003(3) C28 0.026(3) 0.041(4) 0.021(3) -0.000(3) 0.000(3) -0.007(3) C29 0.019(3) 0.037(3) 0.026(3) 0.006(3) 0.008(3) 0.003(3) C30 0.030(3) 0.043(4) 0.032(3) 0.003(3) 0.017(3) -0.002(3) C31 0.025(3) 0.019(3) 0.018(3) -0.0010(19) 0.010(3) 0.0008(18) C32 0.050(4) 0.026(3) 0.029(3) 0.008(3) 0.025(3) 0.004(3) C33 0.026(3) 0.031(3) 0.019(3) 0.002(3) 0.006(3) 0.006(2) C34 0.024(3) 0.032(3) 0.037(4) -0.008(3) 0.007(3) 0.003(3) C35 0.035(4) 0.025(3) 0.046(4) -0.013(3) 0.006(3) 0.003(3) C36 0.026(3) 0.033(3) 0.023(3) 0.006(3) 0.007(3) 0.008(3) B1 0.022(3) 0.029(4) 0.031(4) -0.004(3) 0.011(3) -0.005(3) B2 0.028(4) 0.027(3) 0.016(3) -0.000(3) 0.015(3) -0.001(3) B3 0.030(4) 0.030(4) 0.025(3) -0.003(3) 0.015(3) 0.001(3)




loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_publ_flag_geom_bond_site_symmetry_1_geom_bond_site_symmetry_2Mo1 Mo2 2.6948(7) yes . .Mo1 Mo3 2.7557(6) yes . .Mo1 S1 2.3519(14) yes . .Mo1 S2 2.309(2) yes . .Mo1 S3 2.261(4) yes . .Mo1 S5 2.6108(15) yes . .Mo1 S6 2.5868(15) yes . .Mo1 S7 2.5325(11) yes . .Mo1 O1 1.908(10) yes . .Mo1 O3 1.92(3) yes . .Mo2 Mo3 2.7443(7) yes . .Mo2 S1 2.3486(13) yes . .Mo2 S3 2.275(4) yes . .Mo2 S4 2.305(3) yes . .Mo2 S8 2.6506(13) yes . .Mo2 S9 2.5705(15) yes . .Mo2 S10 2.5282(14) yes . .Mo2 O1 1.910(9) yes . .Mo2 O2 1.999(15) yes . .Mo3 S1 2.3640(12) yes . .Mo3 S2 2.281(3) yes . .Mo3 S4 2.287(3) yes . .Mo3 S11 2.5990(15) yes . .Mo3 S12 2.6193(13) yes . .

Mo3 S13 2.5105(14) yes . .Mo3 O2 2.087(18) yes . .Mo3 O3 2.07(3) yes . .S5 C31 1.718(5) yes . .S6 C5 1.707(7) yes . .S7 C1 1.730(5) yes . .S8 C23 1.715(6) yes . .S9 C24 1.722(6) yes . .S10 C17 1.724(6) yes . .S11 C12 1.703(6) yes . .S12 C29 1.722(6) yes . .S13 C15 1.728(6) yes . .P1 F1 1.583(5) yes . .P1 F2 1.594(4) yes . .P1 F3 1.612(4) yes . .P1 F4 1.575(5) yes . .P1 F5 1.586(5) yes . .P1 F6 1.592(6) yes . .O4 O6 1.428(8) yes . 2_545O5 O7 1.495(10) yes . 3_555O7 O8 1.21(3) yes . .O9 O9a 0.73(2) yes . .O9 C37 1.444(17) yes . .O9a C37 1.410(19) yes . .O10 O10a 0.95(3) yes . .O10 C38 1.347(18) yes . .O10a C38 1.71(3) yes . .N1 C1 1.340(7) yes . .N1 C2 1.373(8) yes . .N1 C4 1.461(9) yes . .N2 C1 1.345(8) yes . .N2 C3 1.376(7) yes . .N2 B2 1.551(9) yes . .N3 C5 1.357(6) yes . .N3 C6 1.377(9) yes . .N3 B2 1.549(7) yes . .

N4 C5 1.361(8) yes . .N4 C7 1.378(9) yes . .N4 C8 1.452(7) yes . .N5 C13 1.384(8) yes . .N5 C15 1.345(6) yes . .N5 B1 1.533(9) yes . .N6 C14 1.373(7) yes . .N6 C15 1.346(9) yes . .N6 C30 1.462(8) yes . .N7 C10 1.387(7) yes . .N7 C12 1.362(7) yes . .N7 B1 1.541(8) yes . .N8 C28 1.366(8) yes . .N8 C29 1.346(7) yes . .N8 B1 1.549(8) yes . .N9 C9 1.374(8) yes . .N9 C11 1.468(7) yes . .N9 C12 1.346(7) yes . .N10 C21 1.376(9) yes . .N10 C22 1.449(8) yes . .N10 C23 1.341(6) yes . .N11 C20 1.383(8) yes . .N11 C23 1.344(8) yes . .N11 B3 1.537(7) yes . .N12 C17 1.350(8) yes . .N12 C18 1.373(8) yes . .N12 B3 1.547(7) yes . .N13 C16 1.457(8) yes . .N13 C17 1.354(6) yes . .N13 C19 1.371(9) yes . .N14 C24 1.343(7) yes . .N14 C25 1.468(10) yes . .N14 C35 1.377(8) yes . .N15 C24 1.352(8) yes . .N15 C34 1.383(7) yes . .N15 B3 1.538(8) yes . .

N16 C31 1.360(6) yes . .N16 C33 1.383(6) yes . .N16 B2 1.531(7) yes . .N17 C31 1.351(7) yes . .N17 C32 1.460(7) yes . .N17 C36 1.389(6) yes . .N18 C26 1.449(8) yes . .N18 C27 1.365(8) yes . .N18 C29 1.355(8) yes . .C2 C3 1.342(9) yes . .C6 C7 1.333(8) yes . .C9 C10 1.347(9) yes . .C13 C14 1.341(10) yes . .C18 C19 1.351(8) yes . .C20 C21 1.337(9) yes . .C27 C28 1.325(9) yes . .C33 C36 1.338(8) yes . .C34 C35 1.337(9) yes . .C2 H1 0.930 no . .C3 H2 0.930 no . .C4 H3 0.960 no . .C4 H4 0.960 no . .C4 H5 0.960 no . .C6 H6 0.930 no . .C7 H7 0.930 no . .C8 H8 0.960 no . .C8 H9 0.960 no . .C8 H10 0.960 no . .C9 H11 0.930 no . .C10 H12 0.930 no . .C11 H13 0.960 no . .C11 H14 0.960 no . .C11 H15 0.960 no . .C13 H16 0.930 no . .C14 H17 0.930 no . .C16 H18 0.960 no . .

C16 H19 0.960 no . .C16 H20 0.960 no . .C18 H21 0.930 no . .C19 H22 0.930 no . .C20 H23 0.930 no . .C21 H24 0.930 no . .C22 H25 0.960 no . .C22 H26 0.960 no . .C22 H27 0.960 no . .C25 H28 0.960 no . .C25 H29 0.960 no . .C25 H30 0.960 no . .C26 H31 0.960 no . .C26 H32 0.960 no . .C26 H33 0.960 no . .C27 H34 0.930 no . .C28 H35 0.930 no . .C30 H36 0.960 no . .C30 H37 0.960 no . .C30 H38 0.960 no . .C32 H39 0.960 no . .C32 H40 0.960 no . .C32 H41 0.960 no . .C33 H42 0.930 no . .C34 H43 0.930 no . .C35 H44 0.930 no . .C36 H45 0.930 no . .B1 H46 0.980 no . .B2 H47 0.980 no . .B3 H48 0.980 no . .

loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3_geom_angle

_geom_angle_publ_flag_geom_angle_site_symmetry_1_geom_angle_site_symmetry_2_geom_angle_site_symmetry_3Mo2 Mo1 Mo3 60.449(16) yes . . .Mo2 Mo1 S1 54.96(4) yes . . .Mo2 Mo1 S2 98.56(6) yes . . .Mo2 Mo1 S3 53.80(9) yes . . .Mo2 Mo1 S5 144.77(4) yes . . .Mo2 Mo1 S6 129.27(4) yes . . .Mo2 Mo1 S7 99.18(4) yes . . .Mo2 Mo1 O1 45.1(3) yes . . .Mo2 Mo1 O3 93.9(9) yes . . .Mo3 Mo1 S1 54.45(3) yes . . .Mo3 Mo1 S2 52.63(5) yes . . .Mo3 Mo1 S3 99.93(8) yes . . .Mo3 Mo1 S5 94.88(3) yes . . .Mo3 Mo1 S6 135.49(3) yes . . .Mo3 Mo1 S7 138.99(4) yes . . .Mo3 Mo1 O1 93.0(3) yes . . .Mo3 Mo1 O3 48.5(8) yes . . .S1 Mo1 S2 105.50(6) yes . . .S1 Mo1 S3 107.11(10) yes . . .S1 Mo1 S5 90.67(5) yes . . .S1 Mo1 S6 169.71(4) yes . . .S1 Mo1 S7 84.56(4) yes . . .S1 Mo1 O1 98.8(3) yes . . .S1 Mo1 O3 102.0(8) yes . . .S2 Mo1 S3 97.95(8) yes . . .S2 Mo1 S5 82.12(6) yes . . .S2 Mo1 S6 83.68(6) yes . . .S2 Mo1 S7 162.26(7) yes . . .S2 Mo1 O1 98.0(2) yes . . .S2 Mo1 O3 4.8(9) yes . . .S3 Mo1 S5 161.38(10) yes . . .S3 Mo1 S6 75.59(10) yes . . .

S3 Mo1 S7 92.81(7) yes . . .S3 Mo1 O1 8.7(3) yes . . .S3 Mo1 O3 96.1(8) yes . . .S5 Mo1 S6 85.94(5) yes . . .S5 Mo1 S7 83.20(4) yes . . .S5 Mo1 O1 170.1(3) yes . . .S5 Mo1 O3 85.3(8) yes . . .S6 Mo1 S7 85.39(4) yes . . .S6 Mo1 O1 84.2(3) yes . . .S6 Mo1 O3 87.5(8) yes . . .S7 Mo1 O1 94.8(2) yes . . .S7 Mo1 O3 166.9(9) yes . . .O1 Mo1 O3 95.4(8) yes . . .Mo1 Mo2 Mo3 60.874(16) yes . . .Mo1 Mo2 S1 55.08(4) yes . . .Mo1 Mo2 S3 53.32(9) yes . . .Mo1 Mo2 S4 99.53(9) yes . . .Mo1 Mo2 S8 94.53(4) yes . . .Mo1 Mo2 S9 132.97(4) yes . . .Mo1 Mo2 S10 139.36(4) yes . . .Mo1 Mo2 O1 45.1(3) yes . . .Mo1 Mo2 O2 96.2(6) yes . . .Mo3 Mo2 S1 54.65(4) yes . . .Mo3 Mo2 S3 99.90(9) yes . . .Mo3 Mo2 S4 52.99(7) yes . . .Mo3 Mo2 S8 143.38(4) yes . . .Mo3 Mo2 S9 129.78(3) yes . . .Mo3 Mo2 S10 98.91(4) yes . . .Mo3 Mo2 O1 93.3(3) yes . . .Mo3 Mo2 O2 49.2(6) yes . . .S1 Mo2 S3 106.75(9) yes . . .S1 Mo2 S4 105.94(7) yes . . .S1 Mo2 S8 89.40(5) yes . . .S1 Mo2 S9 171.36(6) yes . . .S1 Mo2 S10 84.32(5) yes . . .S1 Mo2 O1 98.9(3) yes . . .

S1 Mo2 O2 102.4(5) yes . . .S3 Mo2 S4 98.65(9) yes . . .S3 Mo2 S8 82.63(8) yes . . .S3 Mo2 S9 80.47(10) yes . . .S3 Mo2 S10 161.19(9) yes . . .S3 Mo2 O1 8.3(3) yes . . .S3 Mo2 O2 98.3(5) yes . . .S4 Mo2 S8 163.35(9) yes . . .S4 Mo2 S9 77.10(8) yes . . .S4 Mo2 S10 92.61(8) yes . . .S4 Mo2 O1 98.7(2) yes . . .S4 Mo2 O2 3.9(6) yes . . .S8 Mo2 S9 86.81(5) yes . . .S8 Mo2 S10 82.33(5) yes . . .S8 Mo2 O1 84.9(3) yes . . .S8 Mo2 O2 167.2(6) yes . . .S9 Mo2 S10 87.48(5) yes . . .S9 Mo2 O1 88.5(3) yes . . .S9 Mo2 O2 80.8(5) yes . . .S10 Mo2 O1 166.8(3) yes . . .S10 Mo2 O2 93.9(6) yes . . .O1 Mo2 O2 97.9(6) yes . . .Mo1 Mo3 Mo2 58.677(16) yes . . .Mo1 Mo3 S1 54.04(3) yes . . .Mo1 Mo3 S2 53.57(5) yes . . .Mo1 Mo3 S4 98.25(6) yes . . .Mo1 Mo3 S11 142.79(4) yes . . .Mo1 Mo3 S12 131.49(4) yes . . .Mo1 Mo3 S13 99.57(3) yes . . .Mo1 Mo3 O2 92.4(4) yes . . .Mo1 Mo3 O3 44.0(7) yes . . .Mo2 Mo3 S1 54.12(4) yes . . .Mo2 Mo3 S2 97.87(6) yes . . .Mo2 Mo3 S4 53.61(6) yes . . .Mo2 Mo3 S11 94.49(4) yes . . .Mo2 Mo3 S12 135.75(4) yes . . .

Mo2 Mo3 S13 137.66(4) yes . . .Mo2 Mo3 O2 46.5(4) yes . . .Mo2 Mo3 O3 89.2(8) yes . . .S1 Mo3 S2 106.01(6) yes . . .S1 Mo3 S4 106.03(8) yes . . .S1 Mo3 S11 89.92(5) yes . . .S1 Mo3 S12 169.42(5) yes . . .S1 Mo3 S13 83.55(5) yes . . .S1 Mo3 O2 99.3(5) yes . . .S1 Mo3 O3 97.2(7) yes . . .S2 Mo3 S4 96.97(9) yes . . .S2 Mo3 S11 163.64(6) yes . . .S2 Mo3 S12 78.05(6) yes . . .S2 Mo3 S13 94.71(7) yes . . .S2 Mo3 O2 96.8(5) yes . . .S2 Mo3 O3 9.8(7) yes . . .S4 Mo3 S11 81.79(7) yes . . .S4 Mo3 S12 82.85(7) yes . . .S4 Mo3 S13 162.12(7) yes . . .S4 Mo3 O2 7.2(4) yes . . .S4 Mo3 O3 95.6(7) yes . . .S11 Mo3 S12 85.62(5) yes . . .S11 Mo3 S13 83.19(5) yes . . .S11 Mo3 O2 84.0(5) yes . . .S11 Mo3 O3 172.9(6) yes . . .S12 Mo3 S13 86.40(5) yes . . .S12 Mo3 O2 89.8(5) yes . . .S12 Mo3 O3 87.5(7) yes . . .S13 Mo3 O2 166.8(5) yes . . .S13 Mo3 O3 98.2(8) yes . . .O2 Mo3 O3 94.2(9) yes . . .Mo1 S1 Mo2 69.96(4) yes . . .Mo1 S1 Mo3 71.51(4) yes . . .Mo2 S1 Mo3 71.23(4) yes . . .Mo1 S2 Mo3 73.80(7) yes . . .Mo1 S3 Mo2 72.88(11) yes . . .

Mo2 S4 Mo3 73.40(7) yes . . .Mo1 S5 C31 107.8(2) yes . . .Mo1 S6 C5 107.25(19) yes . . .Mo1 S7 C1 107.57(16) yes . . .Mo2 S8 C23 107.40(16) yes . . .Mo2 S9 C24 106.81(19) yes . . .Mo2 S10 C17 107.64(19) yes . . .Mo3 S11 C12 108.5(2) yes . . .Mo3 S12 C29 107.02(19) yes . . .Mo3 S13 C15 106.74(18) yes . . .F1 P1 F2 90.6(3) yes . . .F1 P1 F3 89.7(3) yes . . .F1 P1 F4 90.9(3) yes . . .F1 P1 F5 90.5(3) yes . . .F1 P1 F6 178.4(2) yes . . .F2 P1 F3 89.2(2) yes . . .F2 P1 F4 90.8(2) yes . . .F2 P1 F5 178.4(3) yes . . .F2 P1 F6 89.7(3) yes . . .F3 P1 F4 179.4(3) yes . . .F3 P1 F5 89.7(2) yes . . .F3 P1 F6 88.8(3) yes . . .F4 P1 F5 90.4(3) yes . . .F4 P1 F6 90.6(3) yes . . .F5 P1 F6 89.2(3) yes . . .Mo1 O1 Mo2 89.8(4) yes . . .Mo2 O2 Mo3 84.4(6) yes . . .Mo1 O3 Mo3 87.5(12) yes . . .O5 O7 O8 106.1(12) yes 3_555 . .O9a O9 C37 72.6(17) yes . . .O9 O9a C37 77.7(16) yes . . .O10a O10 C38 95.0(18) yes . . .O10 O10a C38 51.6(15) yes . . .C1 N1 C2 109.7(5) yes . . .C1 N1 C4 125.6(5) yes . . .C2 N1 C4 124.6(5) yes . . .

C1 N2 C3 107.9(5) yes . . .C1 N2 B2 129.2(4) yes . . .C3 N2 B2 121.9(5) yes . . .C5 N3 C6 107.9(5) yes . . .C5 N3 B2 131.4(6) yes . . .C6 N3 B2 120.4(5) yes . . .C5 N4 C7 108.8(5) yes . . .C5 N4 C8 126.2(6) yes . . .C7 N4 C8 125.0(6) yes . . .C13 N5 C15 108.4(5) yes . . .C13 N5 B1 119.7(5) yes . . .C15 N5 B1 130.8(5) yes . . .C14 N6 C15 109.6(5) yes . . .C14 N6 C30 125.6(6) yes . . .C15 N6 C30 124.8(5) yes . . .C10 N7 C12 107.8(5) yes . . .C10 N7 B1 121.0(5) yes . . .C12 N7 B1 129.8(5) yes . . .C28 N8 C29 108.5(5) yes . . .C28 N8 B1 119.7(5) yes . . .C29 N8 B1 131.3(5) yes . . .C9 N9 C11 125.7(5) yes . . .C9 N9 C12 110.0(5) yes . . .C11 N9 C12 124.1(5) yes . . .C21 N10 C22 124.5(5) yes . . .C21 N10 C23 109.3(5) yes . . .C22 N10 C23 126.1(6) yes . . .C20 N11 C23 107.8(5) yes . . .C20 N11 B3 119.9(5) yes . . .C23 N11 B3 130.7(5) yes . . .C17 N12 C18 107.7(4) yes . . .C17 N12 B3 130.2(5) yes . . .C18 N12 B3 122.0(5) yes . . .C16 N13 C17 125.4(6) yes . . .C16 N13 C19 125.5(5) yes . . .C17 N13 C19 109.1(5) yes . . .

C24 N14 C25 125.2(5) yes . . .C24 N14 C35 110.0(6) yes . . .C25 N14 C35 124.8(5) yes . . .C24 N15 C34 108.6(5) yes . . .C24 N15 B3 130.4(5) yes . . .C34 N15 B3 120.5(5) yes . . .C31 N16 C33 108.0(4) yes . . .C31 N16 B2 128.9(4) yes . . .C33 N16 B2 122.1(4) yes . . .C31 N17 C32 124.3(4) yes . . .C31 N17 C36 109.3(4) yes . . .C32 N17 C36 126.1(5) yes . . .C26 N18 C27 124.9(6) yes . . .C26 N18 C29 126.2(5) yes . . .C27 N18 C29 108.9(5) yes . . .S7 C1 N1 123.4(5) yes . . .S7 C1 N2 129.0(4) yes . . .N1 C1 N2 107.6(5) yes . . .N1 C2 C3 106.3(5) yes . . .N2 C3 C2 108.6(6) yes . . .S6 C5 N3 128.8(5) yes . . .S6 C5 N4 124.0(4) yes . . .N3 C5 N4 107.2(6) yes . . .N3 C6 C7 109.0(6) yes . . .N4 C7 C6 107.1(6) yes . . .N9 C9 C10 106.8(5) yes . . .N7 C10 C9 108.3(6) yes . . .S11 C12 N7 128.4(4) yes . . .S11 C12 N9 124.4(5) yes . . .N7 C12 N9 107.1(5) yes . . .N5 C13 C14 108.0(5) yes . . .N6 C14 C13 106.8(6) yes . . .S13 C15 N5 129.1(5) yes . . .S13 C15 N6 123.6(4) yes . . .N5 C15 N6 107.2(5) yes . . .S10 C17 N12 129.6(4) yes . . .

S10 C17 N13 122.6(5) yes . . .N12 C17 N13 107.8(5) yes . . .N12 C18 C19 108.8(6) yes . . .N13 C19 C18 106.5(5) yes . . .N11 C20 C21 108.4(6) yes . . .N10 C21 C20 106.7(5) yes . . .S8 C23 N10 124.3(5) yes . . .S8 C23 N11 127.9(4) yes . . .N10 C23 N11 107.8(5) yes . . .S9 C24 N14 123.4(5) yes . . .S9 C24 N15 130.0(4) yes . . .N14 C24 N15 106.7(5) yes . . .N18 C27 C28 107.5(6) yes . . .N8 C28 C27 108.4(6) yes . . .S12 C29 N8 129.4(5) yes . . .S12 C29 N18 123.9(5) yes . . .N8 C29 N18 106.7(5) yes . . .S5 C31 N16 129.1(4) yes . . .S5 C31 N17 123.7(4) yes . . .N16 C31 N17 107.2(4) yes . . .N16 C33 C36 108.8(4) yes . . .N15 C34 C35 108.1(6) yes . . .N14 C35 C34 106.7(5) yes . . .N17 C36 C33 106.7(5) yes . . .O9 C37 O9a 29.7(9) yes . . .O10 C38 O10a 33.4(8) yes . . .N5 B1 N7 111.2(4) yes . . .N5 B1 N8 111.6(5) yes . . .N7 B1 N8 110.9(6) yes . . .N2 B2 N3 111.2(4) yes . . .N2 B2 N16 111.1(5) yes . . .N3 B2 N16 111.7(4) yes . . .N11 B3 N12 110.1(5) yes . . .N11 B3 N15 111.7(5) yes . . .N12 B3 N15 111.9(5) yes . . .N1 C2 H1 126.879 no . . .

C3 C2 H1 126.851 no . . .N2 C3 H2 125.690 no . . .C2 C3 H2 125.680 no . . .N1 C4 H3 109.466 no . . .N1 C4 H4 109.463 no . . .N1 C4 H5 109.462 no . . .H3 C4 H4 109.489 no . . .H3 C4 H5 109.474 no . . .H4 C4 H5 109.473 no . . .N3 C6 H6 125.498 no . . .C7 C6 H6 125.513 no . . .N4 C7 H7 126.436 no . . .C6 C7 H7 126.428 no . . .N4 C8 H8 109.473 no . . .N4 C8 H9 109.467 no . . .N4 C8 H10 109.477 no . . .H8 C8 H9 109.471 no . . .H8 C8 H10 109.464 no . . .H9 C8 H10 109.475 no . . .N9 C9 H11 126.613 no . . .C10 C9 H11 126.626 no . . .N7 C10 H12 125.843 no . . .C9 C10 H12 125.842 no . . .N9 C11 H13 109.485 no . . .N9 C11 H14 109.471 no . . .N9 C11 H15 109.459 no . . .H13 C11 H14 109.467 no . . .H13 C11 H15 109.475 no . . .H14 C11 H15 109.470 no . . .N5 C13 H16 125.991 no . . .C14 C13 H16 126.002 no . . .N6 C14 H17 126.597 no . . .C13 C14 H17 126.598 no . . .N13 C16 H18 109.480 no . . .N13 C16 H19 109.490 no . . .N13 C16 H20 109.472 no . . .

H18 C16 H19 109.463 no . . .H18 C16 H20 109.455 no . . .H19 C16 H20 109.467 no . . .N12 C18 H21 125.569 no . . .C19 C18 H21 125.584 no . . .N13 C19 H22 126.725 no . . .C18 C19 H22 126.736 no . . .N11 C20 H23 125.800 no . . .C21 C20 H23 125.817 no . . .N10 C21 H24 126.647 no . . .C20 C21 H24 126.636 no . . .N10 C22 H25 109.466 no . . .N10 C22 H26 109.469 no . . .N10 C22 H27 109.459 no . . .H25 C22 H26 109.477 no . . .H25 C22 H27 109.474 no . . .H26 C22 H27 109.481 no . . .N14 C25 H28 109.463 no . . .N14 C25 H29 109.455 no . . .N14 C25 H30 109.463 no . . .H28 C25 H29 109.482 no . . .H28 C25 H30 109.486 no . . .H29 C25 H30 109.477 no . . .N18 C26 H31 109.476 no . . .N18 C26 H32 109.475 no . . .N18 C26 H33 109.474 no . . .H31 C26 H32 109.468 no . . .H31 C26 H33 109.466 no . . .H32 C26 H33 109.469 no . . .N18 C27 H34 126.253 no . . .C28 C27 H34 126.243 no . . .N8 C28 H35 125.796 no . . .C27 C28 H35 125.791 no . . .N6 C30 H36 109.469 no . . .N6 C30 H37 109.470 no . . .N6 C30 H38 109.479 no . . .

H36 C30 H37 109.465 no . . .H36 C30 H38 109.468 no . . .H37 C30 H38 109.476 no . . .N17 C32 H39 109.473 no . . .N17 C32 H40 109.464 no . . .N17 C32 H41 109.464 no . . .H39 C32 H40 109.476 no . . .H39 C32 H41 109.480 no . . .H40 C32 H41 109.471 no . . .N16 C33 H42 125.587 no . . .C36 C33 H42 125.579 no . . .N15 C34 H43 125.965 no . . .C35 C34 H43 125.962 no . . .N14 C35 H44 126.658 no . . .C34 C35 H44 126.642 no . . .N17 C36 H45 126.664 no . . .C33 C36 H45 126.684 no . . .N5 B1 H46 107.698 no . . .N7 B1 H46 107.679 no . . .N8 B1 H46 107.682 no . . .N2 B2 H47 107.542 no . . .N3 B2 H47 107.558 no . . .N16 B2 H47 107.556 no . . .N11 B3 H48 107.643 no . . .N12 B3 H48 107.653 no . . .N15 B3 H48 107.659 no . . .

#==============================================================================data_CCDC994303

#==============================================================================# CHEMICAL DATA

_chemical_formula_sum 'C40 H70 B3 F6 Mo3 N18 O10 P S10'

_chemical_formula_moiety 'C40 H70 B3 F6 Mo3 N18 O10 P S10'_chemical_formula_weight 1748.92_chemical_melting_point ?

#==============================================================================# CRYSTAL DATA_symmetry_cell_setting monoclinic_symmetry_space_group_name_H-M 'P 1 21/n 1'_symmetry_space_group_name_Hall '-P 2yn'_symmetry_Int_Tables_number 14loop__symmetry_equiv_pos_site_id_symmetry_equiv_pos_as_xyz1 '+X,+Y,+Z'2 '1/2-X,1/2+Y,1/2-Z'3 '-X,-Y,-Z'4 '1/2+X,1/2-Y,1/2+Z'#------------------------------------------------------------------------------_cell_length_a 18.2519(5)_cell_length_b 19.7642(5)_cell_length_c 19.5666(7)_cell_angle_alpha 90.0000_cell_angle_beta 84.9341(13)_cell_angle_gamma 90.0000_cell_volume 7030.8(4)_cell_formula_units_Z 4_cell_measurement_reflns_used 32805_cell_measurement_theta_min 1.04_cell_measurement_theta_max 25.51_cell_measurement_temperature 93#------------------------------------------------------------------------------_exptl_crystal_description unknown_exptl_crystal_colour black_exptl_crystal_size_max 0.300_exptl_crystal_size_mid 0.300

_exptl_crystal_size_min 0.200_exptl_crystal_density_diffrn 1.652_exptl_crystal_density_meas ?_exptl_crystal_density_method 'not measured'_exptl_crystal_F_000 3544.00_exptl_absorpt_coefficient_mu 0.923_exptl_absorpt_correction_type multi-scan_exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)'_exptl_absorpt_correction_T_min 0.638_exptl_absorpt_correction_T_max 0.831


_diffrn_ambient_temperature 93_diffrn_radiation_type 'Mo K\a'_diffrn_radiation_wavelength 0.71069_diffrn_measurement_device_type 'Rigaku R-AXIS IV'_diffrn_measurement_method \w_diffrn_detector_area_resol_mean 10.000_diffrn_reflns_number 42506_diffrn_reflns_av_R_equivalents 0.0803_diffrn_reflns_theta_max 25.51_diffrn_reflns_theta_full 25.51_diffrn_measured_fraction_theta_max 0.995_diffrn_measured_fraction_theta_full 0.995_diffrn_reflns_limit_h_min -22_diffrn_reflns_limit_h_max 22_diffrn_reflns_limit_k_min -22_diffrn_reflns_limit_k_max 23_diffrn_reflns_limit_l_min -23_diffrn_reflns_limit_l_max 23_diffrn_standards_number 0_diffrn_standards_interval_count ._diffrn_standards_decay_% ?

#==============================================================================# REFINEMENT DATA

_refine_special_details; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).;_reflns_number_total 13040_reflns_number_gt 9903_reflns_threshold_expression F^2^>2.0\s(F^2^)_refine_ls_structure_factor_coef Fsqd_refine_ls_R_factor_gt 0.0613_refine_ls_wR_factor_ref 0.1607_refine_ls_number_restraints 0_refine_ls_hydrogen_treatment mixed_refine_ls_number_reflns 13040_refine_ls_number_parameters 819_refine_ls_goodness_of_fit_ref 1.060_refine_ls_weighting_scheme calc_refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0798P)^2^+23.1923P] where P=(Fo^2^+2Fc^2^)/3'_atom_sites_solution_hydrogens geom_atom_sites_solution_primary direct_atom_sites_solution_secondary difmap_refine_ls_shift/su_max 0.001_refine_diff_density_max 2.190_refine_diff_density_min -0.700_refine_ls_extinction_method none_refine_ls_extinction_coef ?

loop__atom_type_symbol_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source 'C' 'C' 0.0033 0.0016 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'H' 'H' 0.0000 0.0000 ;International Tables for Crystallography(1992, Vol. C, Table 6.1.1.4); 'O' 'O' 0.0106 0.0060 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'N' 'N' 0.0061 0.0033 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'Mo' 'Mo' -1.6832 0.6857 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'B' 'B' 0.0013 0.0007 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);

'S' 'S' 0.1246 0.1234 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'F' 'F' 0.0171 0.0103 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4); 'P' 'P' 0.1023 0.0942 ;International Tables for Crystallography(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4);


loop__atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy_atom_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_group Mo(1) Mo 0.14671(3) 0.20681(3) 0.69692(3) 0.01447(14) Uani 1.0 4 d . . . Mo(2) Mo 0.17793(3) 0.25504(3) 0.57244(3) 0.01452(14) Uani 1.0 4 d . . .

Mo(3) Mo 0.05123(3) 0.19541(3) 0.60532(3) 0.01337(14) Uani 1.0 4 d . . . S(1) S 0.08490(8) 0.30023(8) 0.65252(8) 0.0159(4) Uani 1.0 4 d . . . S(2) S 0.04974(9) 0.19827(8) 0.80376(8) 0.0193(4) Uani 1.0 4 d . . . S(3) S 0.22025(9) 0.11422(8) 0.75361(8) 0.0190(4) Uani 1.0 4 d . . . S(4) S 0.20871(9) 0.29239(8) 0.76647(8) 0.0190(4) Uani 1.0 4 d . . . S(5) S 0.27099(9) 0.34799(8) 0.60571(8) 0.0203(4) Uani 1.0 4 d . . . S(6) S 0.27657(9) 0.21416(8) 0.47967(8) 0.0209(4) Uani 1.0 4 d . . . S(7) S 0.14068(9) 0.34263(8) 0.48745(8) 0.0185(4) Uani 1.0 4 d . . . S(8) S -0.02107(9) 0.26042(8) 0.51463(8) 0.0182(4) Uani 1.0 4 d . . . S(9) S 0.00059(9) 0.08552(8) 0.56033(8) 0.0168(4) Uani 1.0 4 d . . . S(10) S -0.06881(9) 0.20562(8) 0.67852(8) 0.0170(4) Uani 1.0 4 d . . . P(1) P 0.08937(10) 0.12821(10) 0.16660(9) 0.0230(4) Uani 1.0 4 d . . . F(1) F 0.1255(3) 0.1520(3) 0.0936(2) 0.0358(11) Uani 1.0 4 d . . . F(2) F 0.0544(3) 0.1024(3) 0.2395(3) 0.0523(14) Uani 1.0 4 d . . . F(3) F 0.1540(3) 0.0734(3) 0.1701(3) 0.0400(12) Uani 1.0 4 d . . . F(4) F 0.1386(3) 0.1814(3) 0.2027(3) 0.0419(12) Uani 1.0 4 d . . . F(5) F 0.0266(3) 0.1820(3) 0.1636(3) 0.0635(16) Uani 1.0 4 d . . . F(6) F 0.0415(3) 0.0736(3) 0.1308(3) 0.0521(14) Uani 1.0 4 d . . . O(1) O 0.0912(3) 0.1305(3) 0.6653(2) 0.0171(10) Uani 1.0 4 d . . . O(2) O 0.2313(3) 0.1955(2) 0.6304(2) 0.0175(10) Uani 1.0 4 d . . . O(3) O 0.1258(3) 0.1847(2) 0.5294(3) 0.0171(10) Uani 1.0 4 d . . . O(4) O 0.2687(5) 0.0670(4) 0.5712(4) 0.067(2) Uani 1.0 4 d . . . O(5) O 0.3198(4) 0.0664(3) 0.3199(4) 0.0601(19) Uani 1.0 4 d . . . O(6) O 0.6108(4) 0.0071(4) 0.7772(4) 0.067(2) Uani 1.0 4 d . . . O(7) O 0.3420(5) 0.0464(4) 0.4475(4) 0.077(3) Uiso 1.0 4 d . . . O(8) O 0.4552(5) 0.0970(5) 0.9319(5) 0.046(3) Uiso 0.6666 4 d . . . O(9) O 0.4935(10) 0.0536(9) 0.9058(9) 0.044(5) Uiso 0.3333 4 d . . . O(10) O 0.3927(9) -0.0001(8) 0.6852(9) 0.074(5) Uiso 0.5000 4 d . . . O(11) O 0.4338(8) 0.0163(8) 0.6292(8) 0.062(4) Uiso 0.5000 4 d . . . O(12) O 0.0339(15) 0.3777(14) 0.2130(14) 0.086(8) Uiso 0.3333 4 d . . . O(13) O 0.0896(9) 0.3517(8) 0.1723(8) 0.104(5) Uiso 0.6666 4 d . . . N(1) N 0.1278(4) 0.2471(3) 0.9080(3) 0.0232(13) Uani 1.0 4 d . . . N(2) N 0.0406(4) 0.3137(3) 0.8785(4) 0.0302(15) Uani 1.0 4 d . . . N(3) N 0.1626(3) 0.1222(3) 0.8903(3) 0.0213(13) Uani 1.0 4 d . . . N(4) N 0.1308(3) 0.0321(3) 0.8351(3) 0.0201(12) Uani 1.0 4 d . . . N(5) N 0.2601(3) 0.2144(3) 0.8705(3) 0.0210(13) Uani 1.0 4 d . . .

N(6) N 0.3423(4) 0.2399(3) 0.7870(3) 0.0263(14) Uani 1.0 4 d . . . N(7) N 0.2866(3) 0.4269(3) 0.4879(3) 0.0222(13) Uani 1.0 4 d . . . N(8) N 0.2216(4) 0.4723(3) 0.5753(3) 0.0270(14) Uani 1.0 4 d . . . N(9) N 0.3707(4) 0.3241(4) 0.4661(3) 0.0284(14) Uani 1.0 4 d . . . N(10) N 0.4129(4) 0.2381(4) 0.5201(4) 0.0303(15) Uani 1.0 4 d . . . N(11) N 0.2646(4) 0.3445(3) 0.3922(3) 0.0227(13) Uani 1.0 4 d . . . N(12) N 0.1690(4) 0.2918(3) 0.3585(3) 0.0227(13) Uani 1.0 4 d . . . N(13) N -0.1676(3) 0.2339(3) 0.5581(3) 0.0193(12) Uani 1.0 4 d . . . N(14) N -0.1300(4) 0.3349(3) 0.5810(3) 0.0248(14) Uani 1.0 4 d . . . N(15) N -0.1159(3) 0.1321(3) 0.4888(3) 0.0172(12) Uani 1.0 4 d . . . N(16) N -0.0156(3) 0.1049(3) 0.4261(3) 0.0203(13) Uani 1.0 4 d . . . N(17) N -0.1643(3) 0.1198(3) 0.6158(3) 0.0185(12) Uani 1.0 4 d . . . N(18) N -0.1178(3) 0.0785(3) 0.7057(3) 0.0218(13) Uani 1.0 4 d . . . C(1) C 0.0746(4) 0.2537(4) 0.8653(4) 0.0207(15) Uani 1.0 4 d . . . C(2) C 0.1274(5) 0.3055(4) 0.9478(4) 0.0299(17) Uani 1.0 4 d . . . C(3) C 0.0740(5) 0.3456(4) 0.9295(4) 0.0352(19) Uani 1.0 4 d . . . C(4) C -0.0217(5) 0.3388(5) 0.8439(5) 0.040(2) Uani 1.0 4 d . . . C(5) C 0.1694(4) 0.0905(4) 0.8287(4) 0.0201(15) Uani 1.0 4 d . . . C(6) C 0.1185(4) 0.0818(4) 0.9349(4) 0.0223(15) Uani 1.0 4 d . . . C(7) C 0.0989(4) 0.0268(4) 0.9017(4) 0.0274(17) Uani 1.0 4 d . . . C(8) C 0.1230(4) -0.0169(4) 0.7800(4) 0.0261(16) Uani 1.0 4 d . . . C(9) C 0.2707(4) 0.2465(4) 0.8098(4) 0.0193(14) Uani 1.0 4 d . . . C(10) C 0.3273(4) 0.1861(4) 0.8842(4) 0.0283(17) Uani 1.0 4 d . . . C(11) C 0.3776(5) 0.2015(4) 0.8323(5) 0.0328(18) Uani 1.0 4 d . . . C(12) C 0.3764(4) 0.2636(4) 0.7205(4) 0.0326(18) Uani 1.0 4 d . . . C(13) C 0.2597(4) 0.4162(4) 0.5539(4) 0.0215(15) Uani 1.0 4 d . . . C(14) C 0.2646(5) 0.4899(4) 0.4685(4) 0.0311(18) Uani 1.0 4 d . . . C(15) C 0.2229(5) 0.5177(4) 0.5222(4) 0.0331(19) Uani 1.0 4 d . . . C(16) C 0.1815(4) 0.4802(4) 0.6423(4) 0.0280(17) Uani 1.0 4 d . . . C(17) C 0.3547(4) 0.2621(4) 0.4887(4) 0.0251(16) Uani 1.0 4 d . . . C(18) C 0.4410(5) 0.3390(5) 0.4839(4) 0.0349(19) Uani 1.0 4 d . . . C(19) C 0.4664(5) 0.2878(5) 0.5165(5) 0.040(2) Uani 1.0 4 d . . . C(20) C 0.4171(5) 0.1717(5) 0.5536(5) 0.043(3) Uani 1.0 4 d . . . C(21) C 0.1946(4) 0.3259(4) 0.4110(4) 0.0207(15) Uani 1.0 4 d . . . C(22) C 0.2833(5) 0.3186(4) 0.3274(4) 0.0276(17) Uani 1.0 4 d . . . C(23) C 0.2249(4) 0.2870(4) 0.3055(4) 0.0257(16) Uani 1.0 4 d . . .

C(24) C 0.0953(4) 0.2637(4) 0.3584(4) 0.0299(17) Uani 1.0 4 d . . . C(25) C -0.1079(4) 0.2753(4) 0.5522(4) 0.0192(14) Uani 1.0 4 d . . . C(26) C -0.2259(4) 0.2694(4) 0.5911(4) 0.0250(16) Uani 1.0 4 d . . . C(27) C -0.2035(4) 0.3310(4) 0.6060(4) 0.0280(17) Uani 1.0 4 d . . . C(28) C -0.0832(5) 0.3925(4) 0.5906(5) 0.041(3) Uani 1.0 4 d . . . C(29) C -0.0463(4) 0.1095(3) 0.4907(4) 0.0190(14) Uani 1.0 4 d . . . C(30) C -0.1276(4) 0.1424(4) 0.4212(4) 0.0230(15) Uani 1.0 4 d . . . C(31) C -0.0658(4) 0.1255(4) 0.3819(4) 0.0238(15) Uani 1.0 4 d . . . C(32) C 0.0610(4) 0.0848(4) 0.4064(4) 0.0237(16) Uani 1.0 4 d . . . C(33) C -0.1174(4) 0.1324(4) 0.6639(4) 0.0168(14) Uani 1.0 4 d . . . C(34) C -0.1947(4) 0.0565(4) 0.6281(4) 0.0222(15) Uani 1.0 4 d . . . C(35) C -0.1658(4) 0.0309(4) 0.6834(4) 0.0226(15) Uani 1.0 4 d . . . C(36) C -0.0670(4) 0.0678(4) 0.7579(4) 0.0266(16) Uani 1.0 4 d . . . C(37) C 0.2047(6) 0.0220(5) 0.5768(6) 0.061(3) Uani 1.0 4 d . . . C(38) C 0.2903(6) 0.1306(5) 0.3038(6) 0.058(3) Uani 1.0 4 d . . . C(39) C 0.6745(6) 0.0315(6) 0.8119(6) 0.058(3) Uani 1.0 4 d . . . C(40) C 0.3886(8) -0.0073(7) 0.4636(7) 0.084(4) Uiso 1.0 4 d . . . B(1) B 0.1886(5) 0.1926(4) 0.9129(4) 0.0220(17) Uani 1.0 4 d . . . B(2) B 0.3236(5) 0.3777(5) 0.4340(5) 0.0264(18) Uani 1.0 4 d . . . B(3) B -0.1729(5) 0.1562(4) 0.5468(4) 0.0206(16) Uani 1.0 4 d . . . H(1) H 0.1597 0.3150 0.9821 0.0358 Uiso 1.0 4 calc R . . H(2) H 0.0612 0.3887 0.9486 0.0422 Uiso 1.0 4 calc R . . H(3) H 0.1045 0.0918 0.9818 0.0268 Uiso 1.0 4 calc R . . H(4) H 0.0688 -0.0092 0.9202 0.0328 Uiso 1.0 4 calc R . . H(5) H 0.3359 0.1602 0.9236 0.0340 Uiso 1.0 4 calc R . . H(6) H 0.4279 0.1883 0.8279 0.0393 Uiso 1.0 4 calc R . . H(7) H 0.2764 0.5105 0.4251 0.0373 Uiso 1.0 4 calc R . . H(8) H 0.1991 0.5605 0.5229 0.0397 Uiso 1.0 4 calc R . . H(9) H 0.4666 0.3802 0.4739 0.0419 Uiso 1.0 4 calc R . . H(10) H 0.5131 0.2851 0.5344 0.0479 Uiso 1.0 4 calc R . . H(11) H 0.3302 0.3227 0.3024 0.0331 Uiso 1.0 4 calc R . . H(12) H 0.2222 0.2655 0.2624 0.0308 Uiso 1.0 4 calc R . . H(13) H -0.2742 0.2522 0.6015 0.0300 Uiso 1.0 4 calc R . . H(14) H -0.2321 0.3656 0.6291 0.0336 Uiso 1.0 4 calc R . . H(15) H -0.1718 0.1586 0.4048 0.0276 Uiso 1.0 4 calc R . . H(16) H -0.0584 0.1276 0.3333 0.0286 Uiso 1.0 4 calc R . .

H(17) H -0.2296 0.0350 0.6022 0.0266 Uiso 1.0 4 calc R . . H(18) H -0.1765 -0.0121 0.7036 0.0271 Uiso 1.0 4 calc R . . H(19) H -0.0036 0.3648 0.8032 0.0475 Uiso 1.0 4 calc R . . H(20) H -0.0523 0.3681 0.8752 0.0475 Uiso 1.0 4 calc R . . H(21) H -0.0511 0.3005 0.8300 0.0475 Uiso 1.0 4 calc R . . H(22) H 0.0798 -0.0053 0.7559 0.0313 Uiso 1.0 4 calc R . . H(23) H 0.1168 -0.0624 0.7996 0.0313 Uiso 1.0 4 calc R . . H(24) H 0.1671 -0.0158 0.7476 0.0313 Uiso 1.0 4 calc R . . H(25) H 0.3737 0.2277 0.6862 0.0391 Uiso 1.0 4 calc R . . H(26) H 0.4280 0.2750 0.7248 0.0391 Uiso 1.0 4 calc R . . H(27) H 0.3503 0.3037 0.7061 0.0391 Uiso 1.0 4 calc R . . H(28) H 0.1308 0.4643 0.6405 0.0336 Uiso 1.0 4 calc R . . H(29) H 0.1810 0.5280 0.6555 0.0336 Uiso 1.0 4 calc R . . H(30) H 0.2055 0.4536 0.6763 0.0336 Uiso 1.0 4 calc R . . H(31) H 0.3983 0.1755 0.6019 0.0520 Uiso 1.0 4 calc R . . H(32) H 0.4684 0.1564 0.5506 0.0520 Uiso 1.0 4 calc R . . H(33) H 0.3874 0.1388 0.5306 0.0520 Uiso 1.0 4 calc R . . H(34) H 0.0950 0.2173 0.3759 0.0359 Uiso 1.0 4 calc R . . H(35) H 0.0803 0.2638 0.3115 0.0359 Uiso 1.0 4 calc R . . H(36) H 0.0608 0.2913 0.3879 0.0359 Uiso 1.0 4 calc R . . H(37) H -0.0632 0.3892 0.6353 0.0490 Uiso 1.0 4 calc R . . H(38) H -0.1119 0.4342 0.5887 0.0490 Uiso 1.0 4 calc R . . H(39) H -0.0427 0.3932 0.5542 0.0490 Uiso 1.0 4 calc R . . H(40) H 0.0926 0.1250 0.4043 0.0284 Uiso 1.0 4 calc R . . H(41) H 0.0641 0.0629 0.3614 0.0284 Uiso 1.0 4 calc R . . H(42) H 0.0774 0.0532 0.4406 0.0284 Uiso 1.0 4 calc R . . H(43) H -0.0240 0.0428 0.7379 0.0319 Uiso 1.0 4 calc R . . H(44) H -0.0915 0.0417 0.7959 0.0319 Uiso 1.0 4 calc R . . H(45) H -0.0514 0.1116 0.7749 0.0319 Uiso 1.0 4 calc R . . H(46) H 0.199(4) 0.190(4) 0.968(4) 0.03(2) Uiso 1.0 4 d . . . H(47) H 0.356(5) 0.406(4) 0.399(5) 0.04(3) Uiso 1.0 4 d . . . H(48) H -0.227(4) 0.146(4) 0.533(4) 0.012(16) Uiso 1.0 4 d . . .

loop__atom_site_aniso_label

_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_12_atom_site_aniso_U_13_atom_site_aniso_U_23 Mo(1) 0.0160(3) 0.0149(3) 0.0127(3) -0.0018(3) -0.0022(2) 0.0014(2) Mo(2) 0.0172(3) 0.0132(3) 0.0131(3) -0.0023(3) -0.0012(2) 0.0010(2) Mo(3) 0.0145(3) 0.0129(3) 0.0127(3) -0.0008(3) -0.0011(2) 0.0010(2) S(1) 0.0171(8) 0.0155(8) 0.0151(8) -0.0002(7) -0.0020(6) 0.0001(6) S(2) 0.0203(9) 0.0247(9) 0.0130(8) -0.0036(8) -0.0021(7) -0.0010(7) S(3) 0.0209(9) 0.0171(8) 0.0192(9) -0.0005(7) -0.0030(7) 0.0030(7) S(4) 0.0226(9) 0.0174(8) 0.0174(9) -0.0030(7) -0.0038(7) 0.0025(7) S(5) 0.0254(9) 0.0188(8) 0.0169(9) -0.0056(7) -0.0025(7) 0.0004(7) S(6) 0.0243(9) 0.0196(9) 0.0183(9) -0.0021(7) 0.0014(7) -0.0033(7) S(7) 0.0258(9) 0.0156(8) 0.0140(8) -0.0018(7) -0.0009(7) 0.0020(7) S(8) 0.0192(8) 0.0164(8) 0.0193(9) -0.0016(7) -0.0031(7) 0.0035(7) S(9) 0.0188(8) 0.0133(8) 0.0180(9) 0.0002(7) -0.0004(7) 0.0010(7) S(10) 0.0173(8) 0.0187(8) 0.0149(8) -0.0004(7) -0.0012(6) -0.0013(7) P(1) 0.0186(9) 0.0317(10) 0.0180(10) -0.0031(8) 0.0029(7) -0.0023(8) F(1) 0.030(3) 0.053(3) 0.024(3) -0.017(3) 0.0018(18) 0.007(2) F(2) 0.046(3) 0.084(4) 0.024(3) -0.014(3) 0.012(3) 0.006(3) F(3) 0.034(3) 0.029(3) 0.057(4) 0.002(2) -0.002(3) 0.003(3) F(4) 0.043(3) 0.044(3) 0.039(3) -0.008(3) -0.003(3) -0.020(3) F(5) 0.038(3) 0.074(4) 0.077(5) 0.024(3) 0.004(3) 0.007(4) F(6) 0.044(3) 0.071(4) 0.041(3) -0.036(3) -0.003(3) -0.004(3) O(1) 0.013(3) 0.027(3) 0.012(3) -0.000(2) -0.0016(17) 0.0008(19) O(2) 0.021(3) 0.017(3) 0.014(3) -0.006(2) -0.0006(18) 0.0006(18) O(3) 0.018(3) 0.015(3) 0.019(3) -0.0025(19) -0.0024(19) 0.0051(18) O(4) 0.087(6) 0.041(4) 0.070(5) -0.007(4) 0.013(4) -0.004(4) O(5) 0.088(6) 0.035(4) 0.060(5) 0.006(4) -0.019(4) -0.008(4) O(6) 0.071(5) 0.060(5) 0.067(5) -0.006(4) 0.005(4) -0.010(4) N(1) 0.029(4) 0.022(3) 0.020(3) -0.003(3) -0.004(3) -0.000(3) N(2) 0.032(4) 0.029(4) 0.030(4) 0.001(3) -0.006(3) -0.003(3) N(3) 0.026(3) 0.021(3) 0.017(3) -0.003(3) -0.005(3) 0.004(3) N(4) 0.021(3) 0.020(3) 0.020(3) -0.004(3) -0.001(3) 0.000(3)

N(5) 0.021(3) 0.023(3) 0.019(3) -0.005(3) -0.008(3) 0.003(3) N(6) 0.023(4) 0.023(4) 0.034(4) -0.008(3) -0.009(3) 0.007(3) N(7) 0.028(4) 0.016(3) 0.022(3) -0.008(3) 0.004(3) -0.001(3) N(8) 0.039(4) 0.019(3) 0.023(4) -0.005(3) 0.001(3) -0.003(3) N(9) 0.023(4) 0.035(4) 0.026(4) -0.008(3) 0.006(3) -0.012(3) N(10) 0.024(4) 0.035(4) 0.032(4) 0.004(3) -0.005(3) -0.013(3) N(11) 0.032(4) 0.021(3) 0.014(3) -0.007(3) 0.003(3) 0.000(3) N(12) 0.034(4) 0.017(3) 0.018(3) -0.003(3) -0.003(3) -0.001(3) N(13) 0.023(3) 0.019(3) 0.017(3) 0.001(3) -0.006(3) -0.002(3) N(14) 0.027(4) 0.015(3) 0.035(4) 0.005(3) -0.010(3) -0.009(3) N(15) 0.020(3) 0.015(3) 0.017(3) -0.002(3) -0.004(3) -0.002(3) N(16) 0.025(3) 0.016(3) 0.018(3) -0.002(3) 0.005(3) -0.000(3) N(17) 0.013(3) 0.018(3) 0.024(3) 0.002(3) 0.000(3) -0.002(3) N(18) 0.022(3) 0.022(3) 0.021(3) 0.002(3) 0.002(3) -0.001(3) C(1) 0.025(4) 0.018(4) 0.020(4) -0.006(3) -0.001(3) -0.001(3) C(2) 0.035(5) 0.030(4) 0.025(4) -0.007(4) -0.005(4) -0.007(4) C(3) 0.040(5) 0.030(5) 0.036(5) 0.001(4) -0.004(4) -0.013(4) C(4) 0.036(5) 0.043(5) 0.040(5) 0.011(4) -0.009(4) -0.002(4) C(5) 0.017(4) 0.018(4) 0.026(4) -0.003(3) -0.005(3) 0.002(3) C(6) 0.026(4) 0.023(4) 0.018(4) -0.006(3) -0.007(3) 0.001(3) C(7) 0.033(5) 0.025(4) 0.023(4) -0.012(4) 0.002(3) 0.005(3) C(8) 0.025(4) 0.020(4) 0.034(5) -0.007(3) -0.004(3) -0.005(3) C(9) 0.022(4) 0.016(4) 0.021(4) -0.008(3) -0.010(3) 0.005(3) C(10) 0.031(4) 0.024(4) 0.033(5) -0.008(4) -0.015(4) 0.011(4) C(11) 0.024(4) 0.029(4) 0.048(5) -0.003(4) -0.016(4) 0.010(4) C(12) 0.023(4) 0.041(5) 0.034(5) -0.005(4) -0.001(4) 0.004(4) C(13) 0.029(4) 0.012(3) 0.023(4) -0.006(3) 0.002(3) -0.003(3) C(14) 0.053(6) 0.015(4) 0.026(4) -0.006(4) -0.008(4) 0.006(3) C(15) 0.056(6) 0.015(4) 0.029(5) -0.001(4) -0.006(4) 0.000(3) C(16) 0.036(5) 0.022(4) 0.025(4) -0.004(4) -0.000(4) -0.005(3) C(17) 0.025(4) 0.026(4) 0.023(4) -0.002(4) -0.000(3) -0.010(3) C(18) 0.027(4) 0.035(5) 0.040(5) -0.003(4) 0.008(4) -0.012(4) C(19) 0.025(5) 0.042(5) 0.053(6) -0.001(4) -0.004(4) -0.019(5) C(20) 0.037(5) 0.044(5) 0.051(6) 0.010(5) -0.012(4) -0.005(5) C(21) 0.031(4) 0.011(3) 0.021(4) -0.000(3) -0.005(3) -0.002(3) C(22) 0.037(5) 0.025(4) 0.019(4) -0.004(4) 0.004(4) 0.002(3)

C(23) 0.036(5) 0.023(4) 0.017(4) -0.003(4) -0.002(3) -0.003(3) C(24) 0.034(5) 0.026(4) 0.030(5) -0.012(4) -0.005(4) -0.009(4) C(25) 0.025(4) 0.019(4) 0.016(4) 0.000(3) -0.008(3) 0.001(3) C(26) 0.021(4) 0.031(4) 0.024(4) 0.009(4) -0.005(3) -0.003(3) C(27) 0.027(4) 0.029(4) 0.028(4) 0.011(4) -0.001(3) -0.009(4) C(28) 0.030(5) 0.022(4) 0.072(7) 0.005(4) -0.014(5) -0.017(4) C(29) 0.025(4) 0.010(3) 0.022(4) -0.004(3) -0.002(3) -0.004(3) C(30) 0.031(4) 0.018(4) 0.021(4) -0.002(3) -0.011(3) -0.000(3) C(31) 0.033(4) 0.022(4) 0.016(4) 0.003(4) -0.004(3) -0.001(3) C(32) 0.023(4) 0.019(4) 0.027(4) 0.002(3) 0.011(3) 0.003(3) C(33) 0.012(3) 0.019(4) 0.018(4) 0.004(3) 0.004(3) -0.001(3) C(34) 0.016(4) 0.022(4) 0.028(4) -0.005(3) 0.001(3) 0.002(3) C(35) 0.018(4) 0.019(4) 0.029(4) -0.003(3) 0.008(3) 0.001(3) C(36) 0.032(4) 0.027(4) 0.021(4) 0.006(4) -0.003(3) 0.009(3) C(37) 0.061(7) 0.047(6) 0.072(8) -0.017(6) 0.009(6) -0.026(6) C(38) 0.062(7) 0.043(6) 0.071(7) 0.016(5) -0.027(6) -0.011(5) C(39) 0.062(7) 0.061(7) 0.052(7) -0.021(6) -0.007(5) -0.012(5) B(1) 0.029(5) 0.022(4) 0.015(4) -0.004(4) -0.005(4) 0.003(3) B(2) 0.032(5) 0.026(5) 0.020(5) -0.009(4) 0.003(4) -0.002(4) B(3) 0.021(4) 0.021(4) 0.019(4) -0.000(4) -0.004(4) -0.001(4)



_geom_special_details

; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY;

loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_publ_flag_geom_bond_site_symmetry_1_geom_bond_site_symmetry_2Mo(1) Mo(2) 2.6307(9) yes . .Mo(1) Mo(3) 2.6176(9) yes . .Mo(1) S(1) 2.3685(17) yes . .Mo(1) S(2) 2.6225(17) yes . .Mo(1) S(3) 2.5775(18) yes . .Mo(1) S(4) 2.5031(18) yes . .Mo(1) O(1) 1.948(5) yes . .Mo(1) O(2) 1.941(5) yes . .Mo(2) Mo(3) 2.6245(8) yes . .Mo(2) S(1) 2.3804(16) yes . .Mo(2) S(5) 2.6228(18) yes . .Mo(2) S(6) 2.5714(17) yes . .Mo(2) S(7) 2.5346(18) yes . .Mo(2) O(2) 1.953(5) yes . .Mo(2) O(3) 1.920(5) yes . .Mo(3) S(1) 2.3712(17) yes . .Mo(3) S(8) 2.6372(18) yes . .Mo(3) S(9) 2.5475(18) yes . .Mo(3) S(10) 2.5176(17) yes . .Mo(3) O(1) 1.925(5) yes . .Mo(3) O(3) 1.936(4) yes . .S(2) C(1) 1.718(7) yes . .S(3) C(5) 1.731(7) yes . .S(4) C(9) 1.730(7) yes . .S(5) C(13) 1.711(7) yes . .

S(6) C(17) 1.734(8) yes . .S(7) C(21) 1.747(7) yes . .S(8) C(25) 1.712(7) yes . .S(9) C(29) 1.738(7) yes . .S(10) C(33) 1.734(7) yes . .P(1) F(1) 1.591(5) yes . .P(1) F(2) 1.594(5) yes . .P(1) F(3) 1.607(5) yes . .P(1) F(4) 1.589(6) yes . .P(1) F(5) 1.569(6) yes . .P(1) F(6) 1.590(6) yes . .O(4) C(37) 1.465(13) yes . .O(5) C(38) 1.425(12) yes . .O(6) C(39) 1.477(14) yes . .O(7) C(40) 1.411(16) yes . .O(8) O(9) 1.19(2) yes . .O(10) O(11) 1.31(2) yes . .O(12) O(13) 1.34(3) yes . .N(1) C(1) 1.342(10) yes . .N(1) C(2) 1.392(10) yes . .N(1) B(1) 1.555(10) yes . .N(2) C(1) 1.353(9) yes . .N(2) C(3) 1.368(11) yes . .N(2) C(4) 1.463(11) yes . .N(3) C(5) 1.354(9) yes . .N(3) C(6) 1.387(9) yes . .N(3) B(1) 1.547(10) yes . .N(4) C(5) 1.352(9) yes . .N(4) C(7) 1.383(9) yes . .N(4) C(8) 1.467(9) yes . .N(5) C(9) 1.346(9) yes . .N(5) C(10) 1.395(10) yes . .N(5) B(1) 1.544(10) yes . .N(6) C(9) 1.349(9) yes . .N(6) C(11) 1.372(10) yes . .N(6) C(12) 1.468(10) yes . .

N(7) C(13) 1.357(9) yes . .N(7) C(14) 1.372(9) yes . .N(7) B(2) 1.546(10) yes . .N(8) C(13) 1.354(9) yes . .N(8) C(15) 1.372(10) yes . .N(8) C(16) 1.454(9) yes . .N(9) C(17) 1.326(10) yes . .N(9) C(18) 1.391(10) yes . .N(9) B(2) 1.532(11) yes . .N(10) C(17) 1.361(10) yes . .N(10) C(19) 1.382(11) yes . .N(10) C(20) 1.472(11) yes . .N(11) C(21) 1.349(9) yes . .N(11) C(22) 1.381(9) yes . .N(11) B(2) 1.556(11) yes . .N(12) C(21) 1.347(9) yes . .N(12) C(23) 1.392(9) yes . .N(12) C(24) 1.456(10) yes . .N(13) C(25) 1.359(9) yes . .N(13) C(26) 1.386(9) yes . .N(13) B(3) 1.556(10) yes . .N(14) C(25) 1.353(9) yes . .N(14) C(27) 1.390(9) yes . .N(14) C(28) 1.445(10) yes . .N(15) C(29) 1.350(9) yes . .N(15) C(30) 1.375(9) yes . .N(15) B(3) 1.546(9) yes . .N(16) C(29) 1.340(9) yes . .N(16) C(31) 1.376(10) yes . .N(16) C(32) 1.471(9) yes . .N(17) C(33) 1.352(9) yes . .N(17) C(34) 1.381(9) yes . .N(17) B(3) 1.548(10) yes . .N(18) C(33) 1.342(9) yes . .N(18) C(35) 1.382(9) yes . .N(18) C(36) 1.453(10) yes . .

C(2) C(3) 1.330(12) yes . .C(6) C(7) 1.332(10) yes . .C(10) C(11) 1.342(11) yes . .C(14) C(15) 1.358(11) yes . .C(18) C(19) 1.304(12) yes . .C(22) C(23) 1.338(11) yes . .C(26) C(27) 1.324(11) yes . .C(30) C(31) 1.349(10) yes . .C(34) C(35) 1.343(10) yes . .C(2) H(1) 0.950 no . .C(3) H(2) 0.950 no . .C(4) H(19) 0.980 no . .C(4) H(20) 0.980 no . .C(4) H(21) 0.980 no . .C(6) H(3) 0.950 no . .C(7) H(4) 0.950 no . .C(8) H(22) 0.980 no . .C(8) H(23) 0.980 no . .C(8) H(24) 0.980 no . .C(10) H(5) 0.950 no . .C(11) H(6) 0.950 no . .C(12) H(25) 0.980 no . .C(12) H(26) 0.980 no . .C(12) H(27) 0.980 no . .C(14) H(7) 0.950 no . .C(15) H(8) 0.950 no . .C(16) H(28) 0.980 no . .C(16) H(29) 0.980 no . .C(16) H(30) 0.980 no . .C(18) H(9) 0.950 no . .C(19) H(10) 0.950 no . .C(20) H(31) 0.980 no . .C(20) H(32) 0.980 no . .C(20) H(33) 0.980 no . .C(22) H(11) 0.950 no . .C(23) H(12) 0.950 no . .

C(24) H(34) 0.980 no . .C(24) H(35) 0.980 no . .C(24) H(36) 0.980 no . .C(26) H(13) 0.950 no . .C(27) H(14) 0.950 no . .C(28) H(37) 0.980 no . .C(28) H(38) 0.980 no . .C(28) H(39) 0.980 no . .C(30) H(15) 0.950 no . .C(31) H(16) 0.950 no . .C(32) H(40) 0.980 no . .C(32) H(41) 0.980 no . .C(32) H(42) 0.980 no . .C(34) H(17) 0.950 no . .C(35) H(18) 0.950 no . .C(36) H(43) 0.980 no . .C(36) H(44) 0.980 no . .C(36) H(45) 0.980 no . .B(1) H(46) 1.12(8) no . .B(2) H(47) 1.04(8) no . .B(3) H(48) 1.07(7) no . .

loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3_geom_angle_geom_angle_publ_flag_geom_angle_site_symmetry_1_geom_angle_site_symmetry_2_geom_angle_site_symmetry_3Mo(2) Mo(1) Mo(3) 60.01(3) yes . . .Mo(2) Mo(1) S(1) 56.58(4) yes . . .Mo(2) Mo(1) S(2) 146.84(5) yes . . .Mo(2) Mo(1) S(3) 125.26(5) yes . . .Mo(2) Mo(1) S(4) 100.79(5) yes . . .

Mo(2) Mo(1) O(1) 93.57(13) yes . . .Mo(2) Mo(1) O(2) 47.69(13) yes . . .Mo(3) Mo(1) S(1) 56.53(5) yes . . .Mo(3) Mo(1) S(2) 95.57(5) yes . . .Mo(3) Mo(1) S(3) 129.57(5) yes . . .Mo(3) Mo(1) S(4) 142.25(5) yes . . .Mo(3) Mo(1) O(1) 47.11(13) yes . . .Mo(3) Mo(1) O(2) 93.97(14) yes . . .S(1) Mo(1) S(2) 91.88(6) yes . . .S(1) Mo(1) S(3) 173.89(6) yes . . .S(1) Mo(1) S(4) 85.73(6) yes . . .S(1) Mo(1) O(1) 102.07(14) yes . . .S(1) Mo(1) O(2) 102.70(14) yes . . .S(2) Mo(1) S(3) 87.23(6) yes . . .S(2) Mo(1) S(4) 85.17(6) yes . . .S(2) Mo(1) O(1) 82.56(13) yes . . .S(2) Mo(1) O(2) 165.31(14) yes . . .S(3) Mo(1) S(4) 88.18(6) yes . . .S(3) Mo(1) O(1) 83.81(14) yes . . .S(3) Mo(1) O(2) 78.08(14) yes . . .S(4) Mo(1) O(1) 165.64(13) yes . . .S(4) Mo(1) O(2) 94.08(14) yes . . .O(1) Mo(1) O(2) 95.89(18) yes . . .Mo(1) Mo(2) Mo(3) 59.75(3) yes . . .Mo(1) Mo(2) S(1) 56.14(5) yes . . .Mo(1) Mo(2) S(5) 96.67(5) yes . . .Mo(1) Mo(2) S(6) 128.36(5) yes . . .Mo(1) Mo(2) S(7) 143.73(5) yes . . .Mo(1) Mo(2) O(2) 47.31(12) yes . . .Mo(1) Mo(2) O(3) 93.95(13) yes . . .Mo(3) Mo(2) S(1) 56.31(5) yes . . .Mo(3) Mo(2) S(5) 146.06(5) yes . . .Mo(3) Mo(2) S(6) 125.37(5) yes . . .Mo(3) Mo(2) S(7) 100.72(5) yes . . .Mo(3) Mo(2) O(2) 93.48(13) yes . . .Mo(3) Mo(2) O(3) 47.37(13) yes . . .

S(1) Mo(2) S(5) 90.79(6) yes . . .S(1) Mo(2) S(6) 175.46(6) yes . . .S(1) Mo(2) S(7) 87.62(6) yes . . .S(1) Mo(2) O(2) 101.92(13) yes . . .S(1) Mo(2) O(3) 102.02(13) yes . . .S(5) Mo(2) S(6) 88.10(6) yes . . .S(5) Mo(2) S(7) 84.35(6) yes . . .S(5) Mo(2) O(2) 84.88(14) yes . . .S(5) Mo(2) O(3) 166.53(13) yes . . .S(6) Mo(2) S(7) 87.89(6) yes . . .S(6) Mo(2) O(2) 82.37(13) yes . . .S(6) Mo(2) O(3) 78.80(13) yes . . .S(7) Mo(2) O(2) 165.69(14) yes . . .S(7) Mo(2) O(3) 91.97(14) yes . . .O(2) Mo(2) O(3) 96.35(19) yes . . .Mo(1) Mo(3) Mo(2) 60.24(3) yes . . .Mo(1) Mo(3) S(1) 56.43(5) yes . . .Mo(1) Mo(3) S(8) 145.26(5) yes . . .Mo(1) Mo(3) S(9) 126.43(5) yes . . .Mo(1) Mo(3) S(10) 101.66(5) yes . . .Mo(1) Mo(3) O(1) 47.85(14) yes . . .Mo(1) Mo(3) O(3) 93.97(14) yes . . .Mo(2) Mo(3) S(1) 56.64(4) yes . . .Mo(2) Mo(3) S(8) 95.66(5) yes . . .Mo(2) Mo(3) S(9) 129.56(5) yes . . .Mo(2) Mo(3) S(10) 143.82(5) yes . . .Mo(2) Mo(3) O(1) 94.31(13) yes . . .Mo(2) Mo(3) O(3) 46.85(13) yes . . .S(1) Mo(3) S(8) 89.93(6) yes . . .S(1) Mo(3) S(9) 173.64(6) yes . . .S(1) Mo(3) S(10) 87.18(6) yes . . .S(1) Mo(3) O(1) 102.69(14) yes . . .S(1) Mo(3) O(3) 101.84(14) yes . . .S(8) Mo(3) S(9) 87.96(6) yes . . .S(8) Mo(3) S(10) 83.21(6) yes . . .S(8) Mo(3) O(1) 166.88(14) yes . . .

S(8) Mo(3) O(3) 84.06(14) yes . . .S(9) Mo(3) S(10) 86.61(6) yes . . .S(9) Mo(3) O(1) 79.11(14) yes . . .S(9) Mo(3) O(3) 83.92(14) yes . . .S(10) Mo(3) O(1) 93.71(13) yes . . .S(10) Mo(3) O(3) 164.37(14) yes . . .O(1) Mo(3) O(3) 96.66(18) yes . . .Mo(1) S(1) Mo(2) 67.28(5) yes . . .Mo(1) S(1) Mo(3) 67.05(5) yes . . .Mo(2) S(1) Mo(3) 67.05(5) yes . . .Mo(1) S(2) C(1) 108.5(3) yes . . .Mo(1) S(3) C(5) 107.3(3) yes . . .Mo(1) S(4) C(9) 105.0(3) yes . . .Mo(2) S(5) C(13) 106.9(3) yes . . .Mo(2) S(6) C(17) 106.7(3) yes . . .Mo(2) S(7) C(21) 105.6(3) yes . . .Mo(3) S(8) C(25) 107.1(3) yes . . .Mo(3) S(9) C(29) 104.9(3) yes . . .Mo(3) S(10) C(33) 105.7(2) yes . . .F(1) P(1) F(2) 178.4(3) yes . . .F(1) P(1) F(3) 89.4(3) yes . . .F(1) P(1) F(4) 89.9(3) yes . . .F(1) P(1) F(5) 90.7(3) yes . . .F(1) P(1) F(6) 90.3(3) yes . . .F(2) P(1) F(3) 89.1(3) yes . . .F(2) P(1) F(4) 90.7(3) yes . . .F(2) P(1) F(5) 90.8(3) yes . . .F(2) P(1) F(6) 89.1(3) yes . . .F(3) P(1) F(4) 88.9(3) yes . . .F(3) P(1) F(5) 179.6(3) yes . . .F(3) P(1) F(6) 89.8(3) yes . . .F(4) P(1) F(5) 90.7(3) yes . . .F(4) P(1) F(6) 178.7(3) yes . . .F(5) P(1) F(6) 90.6(3) yes . . .Mo(1) O(1) Mo(3) 85.04(19) yes . . .Mo(1) O(2) Mo(2) 85.00(18) yes . . .

Mo(2) O(3) Mo(3) 85.78(18) yes . . .C(1) N(1) C(2) 107.5(6) yes . . .C(1) N(1) B(1) 131.7(6) yes . . .C(2) N(1) B(1) 120.5(6) yes . . .C(1) N(2) C(3) 108.6(7) yes . . .C(1) N(2) C(4) 124.8(7) yes . . .C(3) N(2) C(4) 126.6(7) yes . . .C(5) N(3) C(6) 107.3(6) yes . . .C(5) N(3) B(1) 131.6(6) yes . . .C(6) N(3) B(1) 120.9(6) yes . . .C(5) N(4) C(7) 109.0(6) yes . . .C(5) N(4) C(8) 125.4(6) yes . . .C(7) N(4) C(8) 125.6(6) yes . . .C(9) N(5) C(10) 107.3(6) yes . . .C(9) N(5) B(1) 130.9(6) yes . . .C(10) N(5) B(1) 120.1(6) yes . . .C(9) N(6) C(11) 109.6(6) yes . . .C(9) N(6) C(12) 125.8(6) yes . . .C(11) N(6) C(12) 124.3(6) yes . . .C(13) N(7) C(14) 108.3(6) yes . . .C(13) N(7) B(2) 130.6(6) yes . . .C(14) N(7) B(2) 120.3(6) yes . . .C(13) N(8) C(15) 109.1(6) yes . . .C(13) N(8) C(16) 124.8(6) yes . . .C(15) N(8) C(16) 125.9(6) yes . . .C(17) N(9) C(18) 107.1(7) yes . . .C(17) N(9) B(2) 131.3(7) yes . . .C(18) N(9) B(2) 121.3(7) yes . . .C(17) N(10) C(19) 107.7(7) yes . . .C(17) N(10) C(20) 125.9(7) yes . . .C(19) N(10) C(20) 126.3(7) yes . . .C(21) N(11) C(22) 107.6(6) yes . . .C(21) N(11) B(2) 130.9(6) yes . . .C(22) N(11) B(2) 120.8(6) yes . . .C(21) N(12) C(23) 108.8(6) yes . . .C(21) N(12) C(24) 125.0(6) yes . . .

C(23) N(12) C(24) 126.2(6) yes . . .C(25) N(13) C(26) 108.3(6) yes . . .C(25) N(13) B(3) 129.8(6) yes . . .C(26) N(13) B(3) 120.7(6) yes . . .C(25) N(14) C(27) 110.0(6) yes . . .C(25) N(14) C(28) 125.6(6) yes . . .C(27) N(14) C(28) 124.2(6) yes . . .C(29) N(15) C(30) 107.5(6) yes . . .C(29) N(15) B(3) 131.0(6) yes . . .C(30) N(15) B(3) 120.6(6) yes . . .C(29) N(16) C(31) 109.0(6) yes . . .C(29) N(16) C(32) 125.0(6) yes . . .C(31) N(16) C(32) 125.9(6) yes . . .C(33) N(17) C(34) 108.2(6) yes . . .C(33) N(17) B(3) 129.9(6) yes . . .C(34) N(17) B(3) 120.3(6) yes . . .C(33) N(18) C(35) 108.5(6) yes . . .C(33) N(18) C(36) 125.0(6) yes . . .C(35) N(18) C(36) 125.7(6) yes . . .S(2) C(1) N(1) 128.7(5) yes . . .S(2) C(1) N(2) 123.3(6) yes . . .N(1) C(1) N(2) 108.0(6) yes . . .N(1) C(2) C(3) 108.1(7) yes . . .N(2) C(3) C(2) 107.8(7) yes . . .S(3) C(5) N(3) 129.1(5) yes . . .S(3) C(5) N(4) 123.1(5) yes . . .N(3) C(5) N(4) 107.8(6) yes . . .N(3) C(6) C(7) 109.1(6) yes . . .N(4) C(7) C(6) 106.8(6) yes . . .S(4) C(9) N(5) 129.0(5) yes . . .S(4) C(9) N(6) 123.0(5) yes . . .N(5) C(9) N(6) 107.9(6) yes . . .N(5) C(10) C(11) 108.6(7) yes . . .N(6) C(11) C(10) 106.6(7) yes . . .S(5) C(13) N(7) 129.3(5) yes . . .S(5) C(13) N(8) 123.2(5) yes . . .

N(7) C(13) N(8) 107.4(6) yes . . .N(7) C(14) C(15) 108.2(7) yes . . .N(8) C(15) C(14) 106.9(7) yes . . .S(6) C(17) N(9) 129.1(6) yes . . .S(6) C(17) N(10) 122.5(6) yes . . .N(9) C(17) N(10) 108.4(7) yes . . .N(9) C(18) C(19) 109.5(8) yes . . .N(10) C(19) C(18) 107.3(8) yes . . .S(7) C(21) N(11) 129.1(6) yes . . .S(7) C(21) N(12) 122.8(6) yes . . .N(11) C(21) N(12) 108.1(6) yes . . .N(11) C(22) C(23) 109.0(7) yes . . .N(12) C(23) C(22) 106.4(6) yes . . .S(8) C(25) N(13) 129.7(5) yes . . .S(8) C(25) N(14) 124.0(5) yes . . .N(13) C(25) N(14) 106.3(6) yes . . .N(13) C(26) C(27) 109.1(7) yes . . .N(14) C(27) C(26) 106.3(6) yes . . .S(9) C(29) N(15) 129.9(5) yes . . .S(9) C(29) N(16) 121.8(5) yes . . .N(15) C(29) N(16) 108.3(6) yes . . .N(15) C(30) C(31) 108.6(7) yes . . .N(16) C(31) C(30) 106.6(6) yes . . .S(10) C(33) N(17) 129.3(5) yes . . .S(10) C(33) N(18) 122.5(5) yes . . .N(17) C(33) N(18) 108.0(6) yes . . .N(17) C(34) C(35) 107.6(6) yes . . .N(18) C(35) C(34) 107.6(6) yes . . .N(1) B(1) N(3) 111.5(6) yes . . .N(1) B(1) N(5) 110.4(6) yes . . .N(3) B(1) N(5) 111.3(6) yes . . .N(7) B(2) N(9) 112.5(6) yes . . .N(7) B(2) N(11) 110.1(6) yes . . .N(9) B(2) N(11) 111.3(6) yes . . .N(13) B(3) N(15) 111.3(6) yes . . .N(13) B(3) N(17) 108.8(6) yes . . .

N(15) B(3) N(17) 112.5(6) yes . . .N(1) C(2) H(1) 125.929 no . . .C(3) C(2) H(1) 125.937 no . . .N(2) C(3) H(2) 126.110 no . . .C(2) C(3) H(2) 126.116 no . . .N(2) C(4) H(19) 109.465 no . . .N(2) C(4) H(20) 109.476 no . . .N(2) C(4) H(21) 109.468 no . . .H(19) C(4) H(20) 109.476 no . . .H(19) C(4) H(21) 109.478 no . . .H(20) C(4) H(21) 109.464 no . . .N(3) C(6) H(3) 125.431 no . . .C(7) C(6) H(3) 125.421 no . . .N(4) C(7) H(4) 126.610 no . . .C(6) C(7) H(4) 126.615 no . . .N(4) C(8) H(22) 109.477 no . . .N(4) C(8) H(23) 109.477 no . . .N(4) C(8) H(24) 109.477 no . . .H(22) C(8) H(23) 109.465 no . . .H(22) C(8) H(24) 109.469 no . . .H(23) C(8) H(24) 109.463 no . . .N(5) C(10) H(5) 125.707 no . . .C(11) C(10) H(5) 125.718 no . . .N(6) C(11) H(6) 126.715 no . . .C(10) C(11) H(6) 126.698 no . . .N(6) C(12) H(25) 109.471 no . . .N(6) C(12) H(26) 109.457 no . . .N(6) C(12) H(27) 109.477 no . . .H(25) C(12) H(26) 109.467 no . . .H(25) C(12) H(27) 109.479 no . . .H(26) C(12) H(27) 109.476 no . . .N(7) C(14) H(7) 125.898 no . . .C(15) C(14) H(7) 125.907 no . . .N(8) C(15) H(8) 126.537 no . . .C(14) C(15) H(8) 126.550 no . . .N(8) C(16) H(28) 109.473 no . . .

N(8) C(16) H(29) 109.475 no . . .N(8) C(16) H(30) 109.476 no . . .H(28) C(16) H(29) 109.451 no . . .H(28) C(16) H(30) 109.481 no . . .H(29) C(16) H(30) 109.470 no . . .N(9) C(18) H(9) 125.260 no . . .C(19) C(18) H(9) 125.252 no . . .N(10) C(19) H(10) 126.348 no . . .C(18) C(19) H(10) 126.348 no . . .N(10) C(20) H(31) 109.464 no . . .N(10) C(20) H(32) 109.470 no . . .N(10) C(20) H(33) 109.463 no . . .H(31) C(20) H(32) 109.484 no . . .H(31) C(20) H(33) 109.476 no . . .H(32) C(20) H(33) 109.470 no . . .N(11) C(22) H(11) 125.471 no . . .C(23) C(22) H(11) 125.487 no . . .N(12) C(23) H(12) 126.799 no . . .C(22) C(23) H(12) 126.788 no . . .N(12) C(24) H(34) 109.469 no . . .N(12) C(24) H(35) 109.470 no . . .N(12) C(24) H(36) 109.472 no . . .H(34) C(24) H(35) 109.465 no . . .H(34) C(24) H(36) 109.469 no . . .H(35) C(24) H(36) 109.482 no . . .N(13) C(26) H(13) 125.435 no . . .C(27) C(26) H(13) 125.418 no . . .N(14) C(27) H(14) 126.819 no . . .C(26) C(27) H(14) 126.840 no . . .N(14) C(28) H(37) 109.473 no . . .N(14) C(28) H(38) 109.477 no . . .N(14) C(28) H(39) 109.478 no . . .H(37) C(28) H(38) 109.467 no . . .H(37) C(28) H(39) 109.463 no . . .H(38) C(28) H(39) 109.469 no . . .N(15) C(30) H(15) 125.706 no . . .

C(31) C(30) H(15) 125.721 no . . .N(16) C(31) H(16) 126.713 no . . .C(30) C(31) H(16) 126.716 no . . .N(16) C(32) H(40) 109.474 no . . .N(16) C(32) H(41) 109.465 no . . .N(16) C(32) H(42) 109.477 no . . .H(40) C(32) H(41) 109.467 no . . .H(40) C(32) H(42) 109.469 no . . .H(41) C(32) H(42) 109.475 no . . .N(17) C(34) H(17) 126.185 no . . .C(35) C(34) H(17) 126.172 no . . .N(18) C(35) H(18) 126.198 no . . .C(34) C(35) H(18) 126.195 no . . .N(18) C(36) H(43) 109.468 no . . .N(18) C(36) H(44) 109.468 no . . .N(18) C(36) H(45) 109.477 no . . .H(43) C(36) H(44) 109.469 no . . .H(43) C(36) H(45) 109.471 no . . .H(44) C(36) H(45) 109.474 no . . .N(1) B(1) H(46) 106(4) no . . .N(3) B(1) H(46) 109(4) no . . .N(5) B(1) H(46) 109(4) no . . .N(7) B(2) H(47) 108(5) no . . .N(9) B(2) H(47) 109(5) no . . .N(11) B(2) H(47) 105(5) no . . .N(13) B(3) H(48) 107(4) no . . .N(15) B(3) H(48) 110(4) no . . .N(17) B(3) H(48) 108(4) no . . .

loop__geom_torsion_atom_site_label_1_geom_torsion_atom_site_label_2_geom_torsion_atom_site_label_3_geom_torsion_atom_site_label_4_geom_torsion_geom_torsion_publ_flag

_geom_torsion_site_symmetry_1_geom_torsion_site_symmetry_2_geom_torsion_site_symmetry_3_geom_torsion_site_symmetry_4Mo(2) Mo(1) Mo(3) Mo(2) 0.000(15) no . . . .Mo(2) Mo(1) Mo(3) S(1) -67.62(2) no . . . .Mo(2) Mo(1) Mo(3) S(8) -51.33(5) no . . . .Mo(2) Mo(1) Mo(3) S(9) 119.33(4) no . . . .Mo(2) Mo(1) Mo(3) S(10) -146.24(3) no . . . .Mo(2) Mo(1) Mo(3) O(1) 129.37(3) no . . . .Mo(2) Mo(1) Mo(3) O(3) 33.97(2) no . . . .Mo(3) Mo(1) Mo(2) Mo(3) 0.000(15) no . . . .Mo(3) Mo(1) Mo(2) S(1) 67.538(19) no . . . .Mo(3) Mo(1) Mo(2) S(5) 154.00(3) no . . . .Mo(3) Mo(1) Mo(2) S(6) -113.14(4) no . . . .Mo(3) Mo(1) Mo(2) S(7) 64.47(5) no . . . .Mo(3) Mo(1) Mo(2) O(2) -129.30(3) no . . . .Mo(3) Mo(1) Mo(2) O(3) -34.30(2) no . . . .Mo(2) Mo(1) S(1) Mo(2) 0.000(16) no . . . .Mo(2) Mo(1) S(1) Mo(3) 73.64(4) no . . . .S(1) Mo(1) Mo(2) Mo(3) -67.54(5) no . . . .S(1) Mo(1) Mo(2) S(1) 0.00(5) no . . . .S(1) Mo(1) Mo(2) S(5) 86.46(5) no . . . .S(1) Mo(1) Mo(2) S(6) 179.33(6) no . . . .S(1) Mo(1) Mo(2) S(7) -3.07(6) no . . . .S(1) Mo(1) Mo(2) O(2) 163.16(6) no . . . .S(1) Mo(1) Mo(2) O(3) -101.84(5) no . . . .Mo(2) Mo(1) S(2) C(1) -101.57(10) no . . . .S(2) Mo(1) Mo(2) Mo(3) -47.28(8) no . . . .S(2) Mo(1) Mo(2) S(1) 20.26(8) no . . . .S(2) Mo(1) Mo(2) S(5) 106.72(8) no . . . .S(2) Mo(1) Mo(2) S(6) -160.41(8) no . . . .S(2) Mo(1) Mo(2) S(7) 17.19(11) no . . . .S(2) Mo(1) Mo(2) O(2) -176.58(9) no . . . .S(2) Mo(1) Mo(2) O(3) -81.58(9) no . . . .Mo(2) Mo(1) S(3) C(5) -170.17(5) no . . . .

S(3) Mo(1) Mo(2) Mo(3) 119.52(6) no . . . .S(3) Mo(1) Mo(2) S(1) -172.94(6) no . . . .S(3) Mo(1) Mo(2) S(5) -86.48(6) no . . . .S(3) Mo(1) Mo(2) S(6) 6.39(7) no . . . .S(3) Mo(1) Mo(2) S(7) -176.01(6) no . . . .S(3) Mo(1) Mo(2) O(2) -9.78(5) no . . . .S(3) Mo(1) Mo(2) O(3) 85.22(6) no . . . .Mo(2) Mo(1) S(4) C(9) -121.62(7) no . . . .S(4) Mo(1) Mo(2) Mo(3) -145.03(5) no . . . .S(4) Mo(1) Mo(2) S(1) -77.49(5) no . . . .S(4) Mo(1) Mo(2) S(5) 8.97(5) no . . . .S(4) Mo(1) Mo(2) S(6) 101.84(5) no . . . .S(4) Mo(1) Mo(2) S(7) -80.56(6) no . . . .S(4) Mo(1) Mo(2) O(2) 85.67(5) no . . . .S(4) Mo(1) Mo(2) O(3) -179.33(5) no . . . .Mo(2) Mo(1) O(1) Mo(3) -42.14(12) no . . . .O(1) Mo(1) Mo(2) Mo(3) 34.58(13) no . . . .O(1) Mo(1) Mo(2) S(1) 102.12(13) no . . . .O(1) Mo(1) Mo(2) S(5) -171.42(13) no . . . .O(1) Mo(1) Mo(2) S(6) -78.56(13) no . . . .O(1) Mo(1) Mo(2) S(7) 99.05(14) no . . . .O(1) Mo(1) Mo(2) O(2) -94.72(13) no . . . .O(1) Mo(1) Mo(2) O(3) 0.28(13) no . . . .Mo(2) Mo(1) O(2) Mo(2) 0.000(18) no . . . .O(2) Mo(1) Mo(2) Mo(3) 129.30(18) no . . . .O(2) Mo(1) Mo(2) S(1) -163.16(18) no . . . .O(2) Mo(1) Mo(2) S(5) -76.70(18) no . . . .O(2) Mo(1) Mo(2) S(6) 16.17(18) no . . . .O(2) Mo(1) Mo(2) S(7) -166.23(18) no . . . .O(2) Mo(1) Mo(2) O(2) 0.00(17) no . . . .O(2) Mo(1) Mo(2) O(3) 95.00(18) no . . . .Mo(3) Mo(1) S(1) Mo(2) -73.64(4) no . . . .Mo(3) Mo(1) S(1) Mo(3) 0.000(15) no . . . .S(1) Mo(1) Mo(3) Mo(2) 67.62(5) no . . . .S(1) Mo(1) Mo(3) S(1) 0.00(5) no . . . .S(1) Mo(1) Mo(3) S(8) 16.29(6) no . . . .

S(1) Mo(1) Mo(3) S(9) -173.06(6) no . . . .S(1) Mo(1) Mo(3) S(10) -78.63(5) no . . . .S(1) Mo(1) Mo(3) O(1) -163.02(5) no . . . .S(1) Mo(1) Mo(3) O(3) 101.58(5) no . . . .Mo(3) Mo(1) S(2) C(1) -141.31(7) no . . . .S(2) Mo(1) Mo(3) Mo(2) 156.18(5) no . . . .S(2) Mo(1) Mo(3) S(1) 88.57(4) no . . . .S(2) Mo(1) Mo(3) S(8) 104.86(6) no . . . .S(2) Mo(1) Mo(3) S(9) -84.49(5) no . . . .S(2) Mo(1) Mo(3) S(10) 9.94(5) no . . . .S(2) Mo(1) Mo(3) O(1) -74.45(4) no . . . .S(2) Mo(1) Mo(3) O(3) -169.85(4) no . . . .Mo(3) Mo(1) S(3) C(5) -92.29(8) no . . . .S(3) Mo(1) Mo(3) Mo(2) -112.81(6) no . . . .S(3) Mo(1) Mo(3) S(1) 179.58(6) no . . . .S(3) Mo(1) Mo(3) S(8) -164.13(6) no . . . .S(3) Mo(1) Mo(3) S(9) 6.52(7) no . . . .S(3) Mo(1) Mo(3) S(10) 100.95(6) no . . . .S(3) Mo(1) Mo(3) O(1) 16.56(6) no . . . .S(3) Mo(1) Mo(3) O(3) -78.84(6) no . . . .Mo(3) Mo(1) S(4) C(9) -175.80(5) no . . . .S(4) Mo(1) Mo(3) Mo(2) 66.89(7) no . . . .S(4) Mo(1) Mo(3) S(1) -0.73(7) no . . . .S(4) Mo(1) Mo(3) S(8) 15.56(10) no . . . .S(4) Mo(1) Mo(3) S(9) -173.78(7) no . . . .S(4) Mo(1) Mo(3) S(10) -79.35(8) no . . . .S(4) Mo(1) Mo(3) O(1) -163.75(8) no . . . .S(4) Mo(1) Mo(3) O(3) 100.86(7) no . . . .Mo(3) Mo(1) O(1) Mo(3) 0.000(17) no . . . .O(1) Mo(1) Mo(3) Mo(2) -129.37(16) no . . . .O(1) Mo(1) Mo(3) S(1) 163.02(16) no . . . .O(1) Mo(1) Mo(3) S(8) 179.31(17) no . . . .O(1) Mo(1) Mo(3) S(9) -10.04(16) no . . . .O(1) Mo(1) Mo(3) S(10) 84.39(16) no . . . .O(1) Mo(1) Mo(3) O(1) 0.00(16) no . . . .O(1) Mo(1) Mo(3) O(3) -95.40(16) no . . . .

Mo(3) Mo(1) O(2) Mo(2) 42.21(13) no . . . .O(2) Mo(1) Mo(3) Mo(2) -35.00(13) no . . . .O(2) Mo(1) Mo(3) S(1) -102.62(13) no . . . .O(2) Mo(1) Mo(3) S(8) -86.33(14) no . . . .O(2) Mo(1) Mo(3) S(9) 84.33(13) no . . . .O(2) Mo(1) Mo(3) S(10) 178.76(13) no . . . .O(2) Mo(1) Mo(3) O(1) 94.36(13) no . . . .O(2) Mo(1) Mo(3) O(3) -1.04(13) no . . . .S(1) Mo(1) S(2) C(1) -84.76(8) no . . . .S(2) Mo(1) S(1) Mo(2) -169.07(5) no . . . .S(2) Mo(1) S(1) Mo(3) -95.43(5) no . . . .S(1) Mo(1) S(4) C(9) -176.41(8) no . . . .S(4) Mo(1) S(1) Mo(2) 105.91(5) no . . . .S(4) Mo(1) S(1) Mo(3) 179.55(5) no . . . .S(1) Mo(1) O(1) Mo(3) 14.43(14) no . . . .O(1) Mo(1) S(1) Mo(2) -86.28(13) no . . . .O(1) Mo(1) S(1) Mo(3) -12.64(13) no . . . .S(1) Mo(1) O(2) Mo(2) -14.35(15) no . . . .O(2) Mo(1) S(1) Mo(2) 12.69(14) no . . . .O(2) Mo(1) S(1) Mo(3) 86.33(14) no . . . .S(2) Mo(1) S(3) C(5) 2.64(8) no . . . .S(3) Mo(1) S(2) C(1) 89.19(8) no . . . .S(2) Mo(1) S(4) C(9) 91.34(8) no . . . .S(4) Mo(1) S(2) C(1) 0.79(8) no . . . .S(2) Mo(1) O(1) Mo(3) 104.76(12) no . . . .O(1) Mo(1) S(2) C(1) 173.30(15) no . . . .S(3) Mo(1) S(4) C(9) 3.96(8) no . . . .S(4) Mo(1) S(3) C(5) 87.89(8) no . . . .S(3) Mo(1) O(1) Mo(3) -167.23(13) no . . . .O(1) Mo(1) S(3) C(5) -80.17(14) no . . . .S(3) Mo(1) O(2) Mo(2) 171.85(15) no . . . .O(2) Mo(1) S(3) C(5) -177.55(15) no . . . .S(4) Mo(1) O(2) Mo(2) -100.88(12) no . . . .O(2) Mo(1) S(4) C(9) -73.95(15) no . . . .O(1) Mo(1) O(2) Mo(2) 89.47(18) no . . . .O(2) Mo(1) O(1) Mo(3) -89.94(17) no . . . .

Mo(1) Mo(2) Mo(3) Mo(1) 0.000(15) no . . . .Mo(1) Mo(2) Mo(3) S(1) 67.28(2) no . . . .Mo(1) Mo(2) Mo(3) S(8) 153.44(3) no . . . .Mo(1) Mo(2) Mo(3) S(9) -114.51(4) no . . . .Mo(1) Mo(2) Mo(3) S(10) 67.21(5) no . . . .Mo(1) Mo(2) Mo(3) O(1) -35.08(3) no . . . .Mo(1) Mo(2) Mo(3) O(3) -130.18(3) no . . . .Mo(1) Mo(2) S(1) Mo(1) 0.000(16) no . . . .Mo(1) Mo(2) S(1) Mo(3) -73.63(4) no . . . .Mo(1) Mo(2) S(5) C(13) -144.42(7) no . . . .Mo(1) Mo(2) S(6) C(17) -92.96(8) no . . . .Mo(1) Mo(2) S(7) C(21) -173.83(5) no . . . .Mo(1) Mo(2) O(2) Mo(1) 0.000(18) no . . . .Mo(1) Mo(2) O(3) Mo(3) 41.42(13) no . . . .Mo(3) Mo(2) S(1) Mo(1) 73.63(4) no . . . .Mo(3) Mo(2) S(1) Mo(3) -0.000(16) no . . . .S(1) Mo(2) Mo(3) Mo(1) -67.28(5) no . . . .S(1) Mo(2) Mo(3) S(1) 0.00(5) no . . . .S(1) Mo(2) Mo(3) S(8) 86.17(5) no . . . .S(1) Mo(2) Mo(3) S(9) 178.21(6) no . . . .S(1) Mo(2) Mo(3) S(10) -0.06(7) no . . . .S(1) Mo(2) Mo(3) O(1) -102.36(6) no . . . .S(1) Mo(2) Mo(3) O(3) 162.54(6) no . . . .Mo(3) Mo(2) S(5) C(13) -101.72(9) no . . . .S(5) Mo(2) Mo(3) Mo(1) -51.25(8) no . . . .S(5) Mo(2) Mo(3) S(1) 16.03(8) no . . . .S(5) Mo(2) Mo(3) S(8) 102.19(8) no . . . .S(5) Mo(2) Mo(3) S(9) -165.76(8) no . . . .S(5) Mo(2) Mo(3) S(10) 15.96(11) no . . . .S(5) Mo(2) Mo(3) O(1) -86.33(9) no . . . .S(5) Mo(2) Mo(3) O(3) 178.57(9) no . . . .Mo(3) Mo(2) S(6) C(17) -169.89(5) no . . . .S(6) Mo(2) Mo(3) Mo(1) 117.85(6) no . . . .S(6) Mo(2) Mo(3) S(1) -174.88(6) no . . . .S(6) Mo(2) Mo(3) S(8) -88.71(6) no . . . .S(6) Mo(2) Mo(3) S(9) 3.33(7) no . . . .

S(6) Mo(2) Mo(3) S(10) -174.94(6) no . . . .S(6) Mo(2) Mo(3) O(1) 82.76(6) no . . . .S(6) Mo(2) Mo(3) O(3) -12.33(6) no . . . .Mo(3) Mo(2) S(7) C(21) -121.33(7) no . . . .S(7) Mo(2) Mo(3) Mo(1) -147.09(5) no . . . .S(7) Mo(2) Mo(3) S(1) -79.81(4) no . . . .S(7) Mo(2) Mo(3) S(8) 6.35(5) no . . . .S(7) Mo(2) Mo(3) S(9) 98.40(5) no . . . .S(7) Mo(2) Mo(3) S(10) -79.88(6) no . . . .S(7) Mo(2) Mo(3) O(1) 177.83(5) no . . . .S(7) Mo(2) Mo(3) O(3) 82.73(5) no . . . .Mo(3) Mo(2) O(2) Mo(1) -42.04(13) no . . . .O(2) Mo(2) Mo(3) Mo(1) 34.74(13) no . . . .O(2) Mo(2) Mo(3) S(1) 102.02(13) no . . . .O(2) Mo(2) Mo(3) S(8) -171.81(13) no . . . .O(2) Mo(2) Mo(3) S(9) -79.77(13) no . . . .O(2) Mo(2) Mo(3) S(10) 101.95(13) no . . . .O(2) Mo(2) Mo(3) O(1) -0.34(13) no . . . .O(2) Mo(2) Mo(3) O(3) -95.44(13) no . . . .Mo(3) Mo(2) O(3) Mo(3) 0.000(18) no . . . .O(3) Mo(2) Mo(3) Mo(1) 130.18(18) no . . . .O(3) Mo(2) Mo(3) S(1) -162.54(18) no . . . .O(3) Mo(2) Mo(3) S(8) -76.38(18) no . . . .O(3) Mo(2) Mo(3) S(9) 15.67(18) no . . . .O(3) Mo(2) Mo(3) S(10) -162.61(19) no . . . .O(3) Mo(2) Mo(3) O(1) 95.10(18) no . . . .O(3) Mo(2) Mo(3) O(3) 0.00(18) no . . . .S(1) Mo(2) S(5) C(13) -88.43(8) no . . . .S(5) Mo(2) S(1) Mo(1) -97.50(5) no . . . .S(5) Mo(2) S(1) Mo(3) -171.13(5) no . . . .S(1) Mo(2) S(7) C(21) -176.37(8) no . . . .S(7) Mo(2) S(1) Mo(1) 178.19(5) no . . . .S(7) Mo(2) S(1) Mo(3) 104.56(5) no . . . .S(1) Mo(2) O(2) Mo(1) 14.23(15) no . . . .O(2) Mo(2) S(1) Mo(1) -12.57(14) no . . . .O(2) Mo(2) S(1) Mo(3) -86.20(14) no . . . .

S(1) Mo(2) O(3) Mo(3) -14.79(16) no . . . .O(3) Mo(2) S(1) Mo(1) 86.67(14) no . . . .O(3) Mo(2) S(1) Mo(3) 13.04(14) no . . . .S(5) Mo(2) S(6) C(17) 4.04(8) no . . . .S(6) Mo(2) S(5) C(13) 87.16(8) no . . . .S(5) Mo(2) S(7) C(21) 92.60(8) no . . . .S(7) Mo(2) S(5) C(13) -0.90(8) no . . . .S(5) Mo(2) O(2) Mo(1) 103.96(13) no . . . .O(2) Mo(2) S(5) C(13) 169.67(14) no . . . .S(6) Mo(2) S(7) C(21) 4.30(8) no . . . .S(7) Mo(2) S(6) C(17) 88.46(8) no . . . .S(6) Mo(2) O(2) Mo(1) -167.28(14) no . . . .O(2) Mo(2) S(6) C(17) -81.04(15) no . . . .S(6) Mo(2) O(3) Mo(3) 169.77(15) no . . . .O(3) Mo(2) S(6) C(17) -179.11(15) no . . . .S(7) Mo(2) O(3) Mo(3) -102.78(13) no . . . .O(3) Mo(2) S(7) C(21) -74.42(14) no . . . .O(2) Mo(2) O(3) Mo(3) 88.88(17) no . . . .O(3) Mo(2) O(2) Mo(1) -89.52(17) no . . . .Mo(1) Mo(3) S(1) Mo(1) 0.000(15) no . . . .Mo(1) Mo(3) S(1) Mo(2) 73.97(4) no . . . .Mo(1) Mo(3) S(8) C(25) -100.22(9) no . . . .Mo(1) Mo(3) S(9) C(29) -169.46(5) no . . . .Mo(1) Mo(3) S(10) C(33) -122.81(7) no . . . .Mo(1) Mo(3) O(1) Mo(1) 0.000(16) no . . . .Mo(1) Mo(3) O(3) Mo(2) -41.67(13) no . . . .Mo(2) Mo(3) S(1) Mo(1) -73.97(4) no . . . .Mo(2) Mo(3) S(1) Mo(2) 0.000(16) no . . . .Mo(2) Mo(3) S(8) C(25) -143.15(7) no . . . .Mo(2) Mo(3) S(9) C(29) -90.44(8) no . . . .Mo(2) Mo(3) S(10) C(33) -177.62(5) no . . . .Mo(2) Mo(3) O(1) Mo(1) 42.31(12) no . . . .Mo(2) Mo(3) O(3) Mo(2) 0.000(18) no . . . .S(1) Mo(3) S(8) C(25) -86.71(8) no . . . .S(8) Mo(3) S(1) Mo(1) -170.80(5) no . . . .S(8) Mo(3) S(1) Mo(2) -96.84(5) no . . . .

S(1) Mo(3) S(10) C(33) -177.68(8) no . . . .S(10) Mo(3) S(1) Mo(1) 105.99(5) no . . . .S(10) Mo(3) S(1) Mo(2) 179.96(5) no . . . .S(1) Mo(3) O(1) Mo(1) -14.44(14) no . . . .O(1) Mo(3) S(1) Mo(1) 12.82(13) no . . . .O(1) Mo(3) S(1) Mo(2) 86.79(13) no . . . .S(1) Mo(3) O(3) Mo(2) 14.83(16) no . . . .O(3) Mo(3) S(1) Mo(1) -86.89(14) no . . . .O(3) Mo(3) S(1) Mo(2) -12.92(14) no . . . .S(8) Mo(3) S(9) C(29) 5.23(7) no . . . .S(9) Mo(3) S(8) C(25) 87.29(8) no . . . .S(8) Mo(3) S(10) C(33) 92.06(8) no . . . .S(10) Mo(3) S(8) C(25) 0.46(8) no . . . .S(8) Mo(3) O(3) Mo(2) 103.51(13) no . . . .O(3) Mo(3) S(8) C(25) 171.38(15) no . . . .S(9) Mo(3) S(10) C(33) 3.71(8) no . . . .S(10) Mo(3) S(9) C(29) 88.54(8) no . . . .S(9) Mo(3) O(1) Mo(1) 171.79(14) no . . . .O(1) Mo(3) S(9) C(29) -177.02(14) no . . . .S(9) Mo(3) O(3) Mo(2) -167.91(14) no . . . .O(3) Mo(3) S(9) C(29) -79.01(15) no . . . .S(10) Mo(3) O(1) Mo(1) -102.39(11) no . . . .O(1) Mo(3) S(10) C(33) -75.13(15) no . . . .O(1) Mo(3) O(3) Mo(2) -89.67(18) no . . . .O(3) Mo(3) O(1) Mo(1) 89.32(17) no . . . .Mo(1) S(2) C(1) N(1) -76.7(6) no . . . .Mo(1) S(2) C(1) N(2) 103.7(5) no . . . .Mo(1) S(3) C(5) N(3) -78.8(6) no . . . .Mo(1) S(3) C(5) N(4) 104.2(5) no . . . .Mo(1) S(4) C(9) N(5) -87.1(6) no . . . .Mo(1) S(4) C(9) N(6) 96.0(5) no . . . .Mo(2) S(5) C(13) N(7) -80.5(6) no . . . .Mo(2) S(5) C(13) N(8) 101.9(5) no . . . .Mo(2) S(6) C(17) N(9) -81.0(6) no . . . .Mo(2) S(6) C(17) N(10) 101.6(5) no . . . .Mo(2) S(7) C(21) N(11) -81.7(6) no . . . .

Mo(2) S(7) C(21) N(12) 100.2(5) no . . . .Mo(3) S(8) C(25) N(13) -82.8(6) no . . . .Mo(3) S(8) C(25) N(14) 99.3(5) no . . . .Mo(3) S(9) C(29) N(15) -84.9(6) no . . . .Mo(3) S(9) C(29) N(16) 98.0(5) no . . . .Mo(3) S(10) C(33) N(17) -89.2(5) no . . . .Mo(3) S(10) C(33) N(18) 96.7(5) no . . . .C(1) N(1) C(2) C(3) 0.8(7) no . . . .C(2) N(1) C(1) S(2) 179.2(6) no . . . .C(2) N(1) C(1) N(2) -1.1(7) no . . . .C(1) N(1) B(1) N(3) -31.7(10) no . . . .C(1) N(1) B(1) N(5) 92.6(8) no . . . .B(1) N(1) C(1) S(2) 6.2(11) no . . . .B(1) N(1) C(1) N(2) -174.1(6) no . . . .C(2) N(1) B(1) N(3) 156.1(6) no . . . .C(2) N(1) B(1) N(5) -79.7(8) no . . . .B(1) N(1) C(2) C(3) 174.8(5) no . . . .C(1) N(2) C(3) C(2) -0.4(8) no . . . .C(3) N(2) C(1) S(2) -179.4(6) no . . . .C(3) N(2) C(1) N(1) 0.9(8) no . . . .C(4) N(2) C(1) S(2) 1.2(10) no . . . .C(4) N(2) C(1) N(1) -178.4(6) no . . . .C(4) N(2) C(3) C(2) 179.0(6) no . . . .C(5) N(3) C(6) C(7) 0.1(8) no . . . .C(6) N(3) C(5) S(3) -177.4(6) no . . . .C(6) N(3) C(5) N(4) -0.1(7) no . . . .C(5) N(3) B(1) N(1) 92.7(8) no . . . .C(5) N(3) B(1) N(5) -31.0(10) no . . . .B(1) N(3) C(5) S(3) 8.5(11) no . . . .B(1) N(3) C(5) N(4) -174.2(6) no . . . .C(6) N(3) B(1) N(1) -80.7(8) no . . . .C(6) N(3) B(1) N(5) 155.5(6) no . . . .B(1) N(3) C(6) C(7) 174.9(6) no . . . .C(5) N(4) C(7) C(6) -0.0(8) no . . . .C(7) N(4) C(5) S(3) 177.6(5) no . . . .C(7) N(4) C(5) N(3) 0.1(7) no . . . .

C(8) N(4) C(5) S(3) -3.4(10) no . . . .C(8) N(4) C(5) N(3) 179.0(6) no . . . .C(8) N(4) C(7) C(6) -179.0(6) no . . . .C(9) N(5) C(10) C(11) 0.3(8) no . . . .C(10) N(5) C(9) S(4) -178.6(6) no . . . .C(10) N(5) C(9) N(6) -1.3(7) no . . . .C(9) N(5) B(1) N(1) -37.7(10) no . . . .C(9) N(5) B(1) N(3) 86.6(8) no . . . .B(1) N(5) C(9) S(4) 16.8(11) no . . . .B(1) N(5) C(9) N(6) -165.9(6) no . . . .C(10) N(5) B(1) N(1) 159.3(6) no . . . .C(10) N(5) B(1) N(3) -76.3(8) no . . . .B(1) N(5) C(10) C(11) 166.9(6) no . . . .C(9) N(6) C(11) C(10) -1.6(8) no . . . .C(11) N(6) C(9) S(4) 179.3(6) no . . . .C(11) N(6) C(9) N(5) 1.8(8) no . . . .C(12) N(6) C(9) S(4) -6.8(10) no . . . .C(12) N(6) C(9) N(5) 175.8(6) no . . . .C(12) N(6) C(11) C(10) -175.6(6) no . . . .C(13) N(7) C(14) C(15) -1.0(8) no . . . .C(14) N(7) C(13) S(5) -178.3(6) no . . . .C(14) N(7) C(13) N(8) -0.3(8) no . . . .C(13) N(7) B(2) N(9) -34.6(11) no . . . .C(13) N(7) B(2) N(11) 90.2(9) no . . . .B(2) N(7) C(13) S(5) 12.5(12) no . . . .B(2) N(7) C(13) N(8) -169.5(7) no . . . .C(14) N(7) B(2) N(9) 157.3(6) no . . . .C(14) N(7) B(2) N(11) -77.9(8) no . . . .B(2) N(7) C(14) C(15) 169.5(6) no . . . .C(13) N(8) C(15) C(14) -2.2(8) no . . . .C(15) N(8) C(13) S(5) 179.7(6) no . . . .C(15) N(8) C(13) N(7) 1.6(8) no . . . .C(16) N(8) C(13) S(5) -4.5(11) no . . . .C(16) N(8) C(13) N(7) 177.4(6) no . . . .C(16) N(8) C(15) C(14) -178.0(6) no . . . .C(17) N(9) C(18) C(19) -0.3(8) no . . . .

C(18) N(9) C(17) S(6) -177.5(6) no . . . .C(18) N(9) C(17) N(10) 0.1(8) no . . . .C(17) N(9) B(2) N(7) 92.6(9) no . . . .C(17) N(9) B(2) N(11) -31.5(10) no . . . .B(2) N(9) C(17) S(6) 9.6(12) no . . . .B(2) N(9) C(17) N(10) -172.7(7) no . . . .C(18) N(9) B(2) N(7) -79.4(8) no . . . .C(18) N(9) B(2) N(11) 156.5(6) no . . . .B(2) N(9) C(18) C(19) 173.4(6) no . . . .C(17) N(10) C(19) C(18) -0.3(9) no . . . .C(19) N(10) C(17) S(6) 178.0(6) no . . . .C(19) N(10) C(17) N(9) 0.1(8) no . . . .C(20) N(10) C(17) S(6) -3.6(11) no . . . .C(20) N(10) C(17) N(9) 178.6(7) no . . . .C(20) N(10) C(19) C(18) -178.7(7) no . . . .C(21) N(11) C(22) C(23) 2.4(8) no . . . .C(22) N(11) C(21) S(7) 179.3(6) no . . . .C(22) N(11) C(21) N(12) -2.4(7) no . . . .C(21) N(11) B(2) N(7) -34.4(10) no . . . .C(21) N(11) B(2) N(9) 91.1(8) no . . . .B(2) N(11) C(21) S(7) 9.2(11) no . . . .B(2) N(11) C(21) N(12) -172.5(6) no . . . .C(22) N(11) B(2) N(7) 156.7(6) no . . . .C(22) N(11) B(2) N(9) -77.8(8) no . . . .B(2) N(11) C(22) C(23) 173.7(6) no . . . .C(21) N(12) C(23) C(22) -0.1(7) no . . . .C(23) N(12) C(21) S(7) 180.0(5) no . . . .C(23) N(12) C(21) N(11) 1.6(7) no . . . .C(24) N(12) C(21) S(7) -1.1(10) no . . . .C(24) N(12) C(21) N(11) -179.5(6) no . . . .C(24) N(12) C(23) C(22) -179.0(6) no . . . .C(25) N(13) C(26) C(27) -0.4(8) no . . . .C(26) N(13) C(25) S(8) -178.4(6) no . . . .C(26) N(13) C(25) N(14) -0.2(7) no . . . .C(25) N(13) B(3) N(15) -34.2(10) no . . . .C(25) N(13) B(3) N(17) 90.4(8) no . . . .

B(3) N(13) C(25) S(8) 14.4(11) no . . . .B(3) N(13) C(25) N(14) -167.5(6) no . . . .C(26) N(13) B(3) N(15) 160.0(6) no . . . .C(26) N(13) B(3) N(17) -75.5(8) no . . . .B(3) N(13) C(26) C(27) 168.2(6) no . . . .C(25) N(14) C(27) C(26) -1.0(8) no . . . .C(27) N(14) C(25) S(8) 179.0(6) no . . . .C(27) N(14) C(25) N(13) 0.7(8) no . . . .C(28) N(14) C(25) S(8) -6.2(11) no . . . .C(28) N(14) C(25) N(13) 175.5(7) no . . . .C(28) N(14) C(27) C(26) -175.8(7) no . . . .C(29) N(15) C(30) C(31) 0.6(7) no . . . .C(30) N(15) C(29) S(9) -178.2(5) no . . . .C(30) N(15) C(29) N(16) -0.8(7) no . . . .C(29) N(15) B(3) N(13) 91.1(8) no . . . .C(29) N(15) B(3) N(17) -31.3(10) no . . . .B(3) N(15) C(29) S(9) 12.3(11) no . . . .B(3) N(15) C(29) N(16) -170.3(6) no . . . .C(30) N(15) B(3) N(13) -77.2(8) no . . . .C(30) N(15) B(3) N(17) 160.4(6) no . . . .B(3) N(15) C(30) C(31) 171.4(5) no . . . .C(29) N(16) C(31) C(30) -0.3(7) no . . . .C(31) N(16) C(29) S(9) 178.4(5) no . . . .C(31) N(16) C(29) N(15) 0.7(7) no . . . .C(32) N(16) C(29) S(9) -4.9(9) no . . . .C(32) N(16) C(29) N(15) 177.4(5) no . . . .C(32) N(16) C(31) C(30) -177.0(6) no . . . .C(33) N(17) C(34) C(35) -0.3(7) no . . . .C(34) N(17) C(33) S(10) -174.6(5) no . . . .C(34) N(17) C(33) N(18) 0.1(7) no . . . .C(33) N(17) B(3) N(13) -42.2(9) no . . . .C(33) N(17) B(3) N(15) 81.6(8) no . . . .B(3) N(17) C(33) S(10) 20.2(10) no . . . .B(3) N(17) C(33) N(18) -165.1(6) no . . . .C(34) N(17) B(3) N(13) 154.2(5) no . . . .C(34) N(17) B(3) N(15) -82.0(7) no . . . .

B(3) N(17) C(34) C(35) 166.6(5) no . . . .C(33) N(18) C(35) C(34) -0.3(7) no . . . .C(35) N(18) C(33) S(10) 175.3(5) no . . . .C(35) N(18) C(33) N(17) 0.2(7) no . . . .C(36) N(18) C(33) S(10) -14.4(9) no . . . .C(36) N(18) C(33) N(17) 170.5(5) no . . . .C(36) N(18) C(35) C(34) -170.6(6) no . . . .N(1) C(2) C(3) N(2) -0.3(8) no . . . .N(3) C(6) C(7) N(4) -0.0(8) no . . . .N(5) C(10) C(11) N(6) 0.8(8) no . . . .N(7) C(14) C(15) N(8) 2.0(9) no . . . .N(9) C(18) C(19) N(10) 0.4(9) no . . . .N(11) C(22) C(23) N(12) -1.4(8) no . . . .N(13) C(26) C(27) N(14) 0.8(8) no . . . .N(15) C(30) C(31) N(16) -0.2(7) no . . . .N(17) C(34) C(35) N(18) 0.4(7) no . . . .

loop__geom_contact_atom_site_label_1_geom_contact_atom_site_label_2_geom_contact_distance_geom_contact_publ_flag_geom_contact_site_symmetry_1_geom_contact_site_symmetry_2S(2) S(10) 3.412(3) no . .S(2) N(3) 3.159(6) no . .S(2) C(4) 3.139(9) no . .S(2) C(5) 3.120(7) no . .S(2) C(36) 3.513(8) no . .S(2) B(1) 3.456(9) no . .S(3) N(5) 3.157(6) no . .S(3) N(6) 3.437(6) no . .S(3) C(8) 3.158(7) no . .S(3) C(9) 3.011(7) no . .S(3) B(1) 3.482(8) no . .S(4) S(5) 3.430(3) no . .

S(4) N(1) 3.151(6) no . .S(4) C(1) 3.080(7) no . .S(4) C(12) 3.165(8) no . .S(4) B(1) 3.470(8) no . .S(5) N(9) 3.181(6) no . .S(5) C(12) 3.506(8) no . .S(5) C(16) 3.131(8) no . .S(5) C(17) 3.137(7) no . .S(5) B(2) 3.461(9) no . .S(6) N(11) 3.111(6) no . .S(6) N(12) 3.558(6) no . .S(6) C(20) 3.168(10) no . .S(6) C(21) 3.047(7) no . .S(6) B(2) 3.441(9) no . .S(7) S(8) 3.371(3) no . .S(7) N(7) 3.143(6) no . .S(7) N(8) 3.485(6) no . .S(7) C(13) 3.003(8) no . .S(7) C(24) 3.140(8) no . .S(7) B(2) 3.480(9) no . .S(8) N(15) 3.137(6) no . .S(8) N(16) 3.525(6) no . .S(8) C(24) 3.564(8) no . .S(8) C(28) 3.164(8) no . .S(8) C(29) 3.060(7) no . .S(8) B(3) 3.466(8) no . .S(9) N(17) 3.181(6) no . .S(9) N(18) 3.420(6) no . .S(9) C(32) 3.114(7) no . .S(9) C(33) 2.972(6) no . .S(9) B(3) 3.492(8) no . .S(10) N(13) 3.141(6) no . .S(10) N(14) 3.434(6) no . .S(10) C(25) 2.970(7) no . .S(10) C(36) 3.137(8) no . .S(10) B(3) 3.474(9) no . .

O(1) C(36) 3.499(8) no . .O(2) C(12) 3.572(9) no . .O(3) C(32) 3.404(9) no . .N(1) C(4) 3.593(11) no . .N(1) C(5) 3.515(9) no . .N(1) C(6) 3.311(9) no . .N(1) C(9) 3.101(9) no . .N(3) C(1) 3.116(9) no . .N(3) C(9) 3.444(9) no . .N(3) C(10) 3.252(10) no . .N(5) C(1) 3.484(9) no . .N(5) C(2) 3.279(9) no . .N(5) C(5) 3.104(9) no . .N(7) C(16) 3.592(9) no . .N(7) C(17) 3.486(9) no . .N(7) C(18) 3.306(10) no . .N(7) C(21) 3.085(9) no . .N(9) C(13) 3.124(9) no . .N(9) C(21) 3.480(10) no . .N(9) C(22) 3.269(10) no . .N(11) C(13) 3.462(9) no . .N(11) C(14) 3.240(9) no . .N(11) C(17) 3.077(10) no . .N(11) C(24) 3.590(10) no . .N(13) C(28) 3.574(10) no . .N(13) C(29) 3.489(9) no . .N(13) C(30) 3.262(9) no . .N(13) C(33) 3.081(9) no . .N(15) C(25) 3.099(9) no . .N(15) C(33) 3.424(8) no . .N(15) C(34) 3.321(9) no . .N(17) C(25) 3.438(9) no . .N(17) C(26) 3.213(9) no . .N(17) C(29) 3.121(9) no . .N(17) C(36) 3.580(10) no . .C(2) C(4) 3.599(12) no . .

C(5) C(9) 3.596(9) no . .C(10) C(12) 3.592(11) no . .C(18) C(20) 3.590(12) no . .C(22) C(24) 3.600(11) no . .C(25) C(33) 3.566(9) no . .C(26) C(28) 3.564(11) no . .C(29) C(33) 3.550(9) no . .S(6) O(4) 3.413(7) no . .S(6) O(7) 3.563(9) no . .S(8) O(8) 3.297(10) no . 4_454S(9) C(32) 3.591(7) no . 3_556F(1) C(6) 3.413(8) no . 1_554F(1) C(19) 3.590(10) no . 4_454F(1) C(26) 3.122(9) no . 4_554F(1) C(27) 3.169(9) no . 4_554F(2) C(31) 3.421(8) no . .F(2) C(32) 3.298(9) no . .F(2) C(36) 3.373(10) no . 3_556F(3) C(14) 3.402(9) no . 2_545F(3) C(27) 3.365(9) no . 4_554F(3) C(35) 3.554(9) no . 3_556F(3) C(36) 3.450(9) no . 3_556F(4) O(13) 3.547(17) no . .F(4) C(23) 3.383(9) no . .F(4) C(24) 3.483(9) no . .F(4) C(26) 3.298(8) no . 4_554F(4) C(27) 3.314(9) no . 4_554F(5) O(13) 3.555(17) no . .F(5) C(12) 3.061(9) no . 4_454F(5) C(19) 3.226(11) no . 4_454F(6) C(7) 3.346(9) no . 3_556F(6) C(8) 3.520(9) no . 3_556O(1) C(37) 3.354(11) no . .O(2) O(4) 2.851(8) no . .O(4) S(6) 3.413(7) no . .O(4) O(2) 2.851(8) no . .

O(4) O(7) 2.692(11) no . .O(4) O(10) 3.570(19) no . .O(4) O(11) 3.460(17) no . .O(4) C(20) 3.401(12) no . .O(4) C(40) 3.249(15) no . .O(5) O(6) 2.627(10) no . 3_656O(5) O(7) 2.594(11) no . .O(5) C(4) 3.512(12) no . 4_554O(5) C(34) 3.427(10) no . 3_556O(5) C(35) 3.411(10) no . 3_556O(5) C(39) 3.219(13) no . 3_656O(5) C(40) 3.496(16) no . .O(6) O(5) 2.627(10) no . 3_656O(6) O(9) 3.287(19) no . .O(6) O(12) 3.01(3) no . 4_555O(6) O(13) 3.506(17) no . 4_555O(6) C(28) 3.441(12) no . 2_546O(6) C(38) 3.559(13) no . 3_656O(7) S(6) 3.563(9) no . .O(7) O(4) 2.692(11) no . .O(7) O(5) 2.594(11) no . .O(7) C(20) 3.582(13) no . .O(7) C(37) 3.435(13) no . .O(7) C(38) 3.470(14) no . .O(8) S(8) 3.297(10) no . 4_555O(8) N(14) 3.456(11) no . 4_555O(8) C(10) 3.132(12) no . .O(8) C(11) 3.248(13) no . .O(8) C(25) 3.572(11) no . 4_555O(8) C(28) 3.129(13) no . 4_555O(9) O(6) 3.287(19) no . .O(9) C(28) 3.58(2) no . 2_546O(10) O(4) 3.570(19) no . .O(10) C(16) 3.544(17) no . 2_546O(11) O(4) 3.460(17) no . .O(11) O(12) 3.31(3) no . 4_555

O(11) C(3) 3.570(17) no . 2_546O(11) C(20) 3.434(17) no . .O(11) C(40) 3.45(2) no . .O(11) C(40) 3.578(19) no . 3_656O(12) O(6) 3.01(3) no . 4_454O(12) O(11) 3.31(3) no . 4_454O(13) F(4) 3.547(17) no . .O(13) F(5) 3.555(17) no . .O(13) O(6) 3.506(17) no . 4_454N(1) C(19) 3.542(10) no . 4_455N(2) C(19) 3.535(11) no . 4_455N(3) C(15) 3.493(10) no . 2_546N(4) N(8) 3.545(9) no . 2_546N(6) C(30) 3.587(9) no . 4_555N(8) N(4) 3.545(9) no . 2_556N(8) C(7) 3.516(10) no . 2_556N(11) C(39) 3.411(12) no . 4_454N(14) O(8) 3.456(11) no . 4_454N(18) C(22) 3.507(9) no . 4_455C(1) C(19) 3.505(11) no . 4_455C(3) O(11) 3.570(17) no . 2_556C(4) O(5) 3.512(12) no . 4_455C(5) C(16) 3.571(10) no . 2_546C(6) F(1) 3.413(8) no . 1_556C(6) C(14) 3.484(11) no . 2_546C(6) C(15) 3.335(11) no . 2_546C(7) F(6) 3.346(9) no . 3_556C(7) N(8) 3.516(10) no . 2_546C(7) C(13) 3.548(10) no . 2_546C(8) F(6) 3.520(9) no . 3_556C(10) O(8) 3.132(12) no . .C(10) C(30) 3.579(10) no . 4_555C(11) O(8) 3.248(13) no . .C(11) C(30) 3.540(10) no . 4_555C(12) F(5) 3.061(9) no . 4_555C(13) C(7) 3.548(10) no . 2_556

C(14) F(3) 3.402(9) no . 2_555C(14) C(6) 3.484(11) no . 2_556C(15) N(3) 3.493(10) no . 2_556C(15) C(6) 3.335(11) no . 2_556C(16) O(10) 3.544(17) no . 2_556C(16) C(5) 3.571(10) no . 2_556C(19) F(1) 3.590(10) no . 4_555C(19) F(5) 3.226(11) no . 4_555C(19) N(1) 3.542(10) no . 4_554C(19) N(2) 3.535(11) no . 4_554C(19) C(1) 3.505(11) no . 4_554C(20) O(4) 3.401(12) no . .C(20) O(7) 3.582(13) no . .C(20) O(11) 3.434(17) no . .C(21) C(39) 3.458(13) no . 4_454C(22) N(18) 3.507(9) no . 4_554C(22) C(39) 3.594(13) no . 4_454C(23) F(4) 3.383(9) no . .C(23) C(38) 3.312(12) no . .C(24) F(4) 3.483(9) no . .C(25) O(8) 3.572(11) no . 4_454C(26) F(1) 3.122(9) no . 4_455C(26) F(4) 3.298(8) no . 4_455C(27) F(1) 3.169(9) no . 4_455C(27) F(3) 3.365(9) no . 4_455C(27) F(4) 3.314(9) no . 4_455C(28) O(6) 3.441(12) no . 2_556C(28) O(8) 3.129(13) no . 4_454C(28) O(9) 3.58(2) no . 2_556C(30) N(6) 3.587(9) no . 4_454C(30) C(10) 3.579(10) no . 4_454C(30) C(11) 3.540(10) no . 4_454C(30) C(37) 3.538(13) no . 3_556C(31) F(2) 3.421(8) no . .C(32) S(9) 3.591(7) no . 3_556C(32) F(2) 3.298(9) no . .

C(32) C(35) 3.375(10) no . 3_556C(34) O(5) 3.427(10) no . 3_556C(35) F(3) 3.554(9) no . 3_556C(35) O(5) 3.411(10) no . 3_556C(35) C(32) 3.375(10) no . 3_556C(36) F(2) 3.373(10) no . 3_556C(36) F(3) 3.450(9) no . 3_556C(37) O(1) 3.354(11) no . .C(37) O(7) 3.435(13) no . .C(37) C(30) 3.538(13) no . 3_556C(38) O(6) 3.559(13) no . 3_656C(38) O(7) 3.470(14) no . .C(38) C(23) 3.312(12) no . .C(39) O(5) 3.219(13) no . 3_656C(39) N(11) 3.411(12) no . 4_555C(39) C(21) 3.458(13) no . 4_555C(39) C(22) 3.594(13) no . 4_555C(40) O(4) 3.249(15) no . .C(40) O(5) 3.496(16) no . .C(40) O(11) 3.45(2) no . .C(40) O(11) 3.578(19) no . 3_656S(1) H(19) 3.4757 no . .S(1) H(28) 3.3518 no . .S(1) H(37) 3.2666 no . .S(2) H(19) 3.4317 no . .S(2) H(21) 2.7514 no . .S(2) H(45) 2.6157 no . .S(3) H(22) 3.4830 no . .S(3) H(24) 2.7527 no . .S(4) H(25) 3.5118 no . .S(4) H(27) 2.7534 no . .S(5) H(25) 3.4877 no . .S(5) H(27) 2.6874 no . .S(5) H(28) 3.4614 no . .S(5) H(30) 2.7201 no . .S(6) H(31) 3.4905 no . .

S(6) H(33) 2.7674 no . .S(7) H(34) 3.4527 no . .S(7) H(36) 2.7295 no . .S(8) H(34) 3.4013 no . .S(8) H(36) 2.8461 no . .S(8) H(37) 3.5106 no . .S(8) H(39) 2.7544 no . .S(9) H(40) 3.4418 no . .S(9) H(42) 2.6984 no . .S(9) H(43) 3.5656 no . .S(10) H(21) 3.5464 no . .S(10) H(43) 3.5426 no . .S(10) H(45) 2.6866 no . .O(1) H(22) 3.2132 no . .O(1) H(43) 2.9872 no . .O(1) H(45) 3.2449 no . .O(2) H(25) 2.9757 no . .O(2) H(27) 3.4717 no . .O(2) H(31) 3.0763 no . .O(2) H(33) 3.4941 no . .O(3) H(34) 3.1699 no . .O(3) H(40) 2.8311 no . .O(3) H(42) 3.2911 no . .N(1) H(2) 3.1250 no . .N(1) H(3) 3.4028 no . .N(2) H(1) 3.0989 no . .N(3) H(4) 3.1367 no . .N(3) H(5) 3.3710 no . .N(4) H(3) 3.1005 no . .N(4) H(43) 3.5485 no . .N(5) H(1) 3.3732 no . .N(5) H(6) 3.1441 no . .N(6) H(5) 3.0962 no . .N(7) H(8) 3.1304 no . .N(7) H(9) 3.4002 no . .N(8) H(7) 3.1124 no . .

N(9) H(10) 3.1219 no . .N(9) H(11) 3.3504 no . .N(10) H(9) 3.0845 no . .N(10) H(25) 3.2713 no . .N(11) H(7) 3.3542 no . .N(11) H(12) 3.1346 no . .N(12) H(11) 3.1075 no . .N(13) H(14) 3.1300 no . .N(13) H(15) 3.3559 no . .N(14) H(13) 3.0946 no . .N(15) H(16) 3.1323 no . .N(15) H(17) 3.4787 no . .N(16) H(15) 3.1052 no . .N(16) H(34) 3.1010 no . .N(17) H(13) 3.3236 no . .N(17) H(18) 3.1196 no . .N(18) H(17) 3.1200 no . .C(1) H(1) 3.1195 no . .C(1) H(2) 3.1248 no . .C(1) H(19) 2.9393 no . .C(1) H(20) 3.2298 no . .C(1) H(21) 2.6223 no . .C(1) H(46) 3.40(8) no . .C(2) H(46) 2.67(8) no . .C(3) H(19) 2.9801 no . .C(3) H(20) 2.6595 no . .C(3) H(21) 3.2535 no . .C(4) H(2) 2.8297 no . .C(5) H(3) 3.1231 no . .C(5) H(4) 3.1434 no . .C(5) H(22) 2.9499 no . .C(5) H(23) 3.2369 no . .C(5) H(24) 2.6359 no . .C(5) H(46) 3.45(8) no . .C(6) H(46) 2.71(8) no . .C(7) H(22) 2.9728 no . .

C(7) H(23) 2.6631 no . .C(7) H(24) 3.2698 no . .C(8) H(4) 2.8368 no . .C(8) H(43) 3.1062 no . .C(9) H(5) 3.1225 no . .C(9) H(6) 3.1387 no . .C(9) H(25) 2.9515 no . .C(9) H(26) 3.2373 no . .C(9) H(27) 2.6419 no . .C(9) H(46) 3.44(8) no . .C(10) H(46) 2.74(7) no . .C(11) H(25) 2.9133 no . .C(11) H(26) 2.6542 no . .C(11) H(27) 3.2632 no . .C(12) H(6) 2.8038 no . .C(12) H(31) 2.8993 no . .C(13) H(7) 3.1269 no . .C(13) H(8) 3.1371 no . .C(13) H(28) 2.9323 no . .C(13) H(29) 3.2243 no . .C(13) H(30) 2.6147 no . .C(13) H(47) 3.38(8) no . .C(14) H(47) 2.65(8) no . .C(15) H(28) 2.9345 no . .C(15) H(29) 2.6611 no . .C(15) H(30) 3.2598 no . .C(16) H(8) 2.8213 no . .C(17) H(9) 3.0982 no . .C(17) H(10) 3.1338 no . .C(17) H(31) 2.9650 no . .C(17) H(32) 3.2534 no . .C(17) H(33) 2.6562 no . .C(17) H(47) 3.34(8) no . .C(18) H(47) 2.71(9) no . .C(19) H(31) 2.9830 no . .C(19) H(32) 2.6808 no . .

C(19) H(33) 3.2786 no . .C(20) H(10) 2.8488 no . .C(20) H(25) 2.8672 no . .C(21) H(11) 3.1168 no . .C(21) H(12) 3.1426 no . .C(21) H(34) 2.9340 no . .C(21) H(35) 3.2185 no . .C(21) H(36) 2.6129 no . .C(21) H(47) 3.34(8) no . .C(22) H(47) 2.65(9) no . .C(23) H(34) 2.9736 no . .C(23) H(35) 2.6709 no . .C(23) H(36) 3.2748 no . .C(24) H(12) 2.8516 no . .C(24) H(40) 2.8835 no . .C(25) H(13) 3.1374 no . .C(25) H(14) 3.1609 no . .C(25) H(37) 2.9349 no . .C(25) H(38) 3.2213 no . .C(25) H(39) 2.6184 no . .C(25) H(48) 3.40(7) no . .C(26) H(48) 2.69(7) no . .C(27) H(37) 2.9113 no . .C(27) H(38) 2.6409 no . .C(27) H(39) 3.2608 no . .C(28) H(14) 2.8065 no . .C(29) H(15) 3.1136 no . .C(29) H(16) 3.1277 no . .C(29) H(40) 2.9358 no . .C(29) H(41) 3.2270 no . .C(29) H(42) 2.6271 no . .C(29) H(48) 3.42(7) no . .C(30) H(48) 2.72(6) no . .C(31) H(34) 3.4427 no . .C(31) H(40) 2.9615 no . .C(31) H(41) 2.6747 no . .

C(31) H(42) 3.2739 no . .C(32) H(16) 2.8398 no . .C(32) H(34) 2.7436 no . .C(33) H(17) 3.1303 no . .C(33) H(18) 3.1262 no . .C(33) H(43) 2.9287 no . .C(33) H(44) 3.2121 no . .C(33) H(45) 2.6074 no . .C(33) H(48) 3.40(7) no . .C(34) H(48) 2.68(7) no . .C(35) H(43) 2.8949 no . .C(35) H(44) 2.6930 no . .C(35) H(45) 3.2817 no . .C(36) H(18) 2.8256 no . .C(36) H(22) 3.0413 no . .B(1) H(1) 2.7995 no . .B(1) H(3) 2.7893 no . .B(1) H(5) 2.7908 no . .B(2) H(7) 2.7729 no . .B(2) H(9) 2.7890 no . .B(2) H(11) 2.7882 no . .B(3) H(13) 2.7961 no . .B(3) H(15) 2.7778 no . .B(3) H(17) 2.7910 no . .H(1) H(2) 2.4471 no . .H(1) H(46) 2.5771 no . .H(2) H(19) 3.2109 no . .H(2) H(20) 2.6542 no . .H(3) H(4) 2.4494 no . .H(3) H(46) 2.5971 no . .H(4) H(22) 3.2035 no . .H(4) H(23) 2.6601 no . .H(5) H(6) 2.4645 no . .H(5) H(46) 2.6411 no . .H(6) H(25) 3.1242 no . .H(6) H(26) 2.6471 no . .

H(7) H(8) 2.4806 no . .H(7) H(47) 2.5586 no . .H(8) H(28) 3.1569 no . .H(8) H(29) 2.6665 no . .H(9) H(10) 2.4153 no . .H(9) H(47) 2.6420 no . .H(10) H(31) 3.2147 no . .H(10) H(32) 2.6799 no . .H(11) H(12) 2.4588 no . .H(11) H(47) 2.5772 no . .H(12) H(34) 3.2125 no . .H(12) H(35) 2.6812 no . .H(13) H(14) 2.4446 no . .H(13) H(48) 2.5914 no . .H(14) H(37) 3.1312 no . .H(14) H(38) 2.6396 no . .H(15) H(16) 2.4719 no . .H(15) H(48) 2.6327 no . .H(16) H(34) 3.4772 no . .H(16) H(40) 3.1940 no . .H(16) H(41) 2.6755 no . .H(17) H(18) 2.4650 no . .H(17) H(48) 2.5811 no . .H(18) H(43) 3.1151 no . .H(18) H(44) 2.7005 no . .H(19) H(37) 3.5823 no . .H(22) H(43) 2.1748 no . .H(22) H(44) 3.2895 no . .H(22) H(45) 3.3233 no . .H(23) H(43) 3.5945 no . .H(25) H(31) 1.9630 no . .H(25) H(32) 3.3469 no . .H(25) H(33) 3.5042 no . .H(26) H(31) 3.1897 no . .H(27) H(31) 3.3212 no . .H(34) H(40) 1.9048 no . .

H(34) H(41) 3.1208 no . .H(34) H(42) 3.4849 no . .H(35) H(40) 3.3063 no . .H(36) H(40) 3.3572 no . .S(3) H(29) 3.1428 no . 2_546S(5) H(23) 3.3823 no . 2_556S(9) H(41) 3.4673 no . 3_556S(9) H(42) 3.0899 no . 3_556S(10) H(11) 2.9667 no . 4_455P(1) H(10) 3.4936 no . 4_454P(1) H(13) 3.5836 no . 4_554P(1) H(14) 3.2787 no . 4_554P(1) H(44) 3.4386 no . 3_556F(1) H(3) 2.5491 no . 1_554F(1) H(7) 3.3245 no . 2_545F(1) H(10) 2.7415 no . 4_454F(1) H(13) 2.6466 no . 4_554F(1) H(14) 2.7713 no . 4_554F(1) H(46) 2.79(8) no . 1_554F(2) H(16) 2.6801 no . .F(2) H(18) 3.1365 no . 3_556F(2) H(22) 3.1066 no . 3_556F(2) H(23) 3.3747 no . 3_556F(2) H(26) 3.3735 no . 4_454F(2) H(35) 3.5355 no . .F(2) H(40) 3.3884 no . .F(2) H(41) 2.5314 no . .F(2) H(43) 2.9484 no . 3_556F(2) H(44) 2.9954 no . 3_556F(3) H(7) 2.4916 no . 2_545F(3) H(14) 2.4741 no . 4_554F(3) H(18) 2.8165 no . 3_556F(3) H(44) 2.6054 no . 3_556F(3) H(47) 3.59(8) no . 2_545F(4) H(12) 2.6017 no . .F(4) H(13) 2.7596 no . 4_554

F(4) H(14) 2.8124 no . 4_554F(4) H(34) 3.4843 no . .F(4) H(35) 2.8135 no . .F(5) H(10) 2.6435 no . 4_454F(5) H(23) 3.5527 no . 3_556F(5) H(25) 3.3081 no . 4_454F(5) H(26) 2.2378 no . 4_454F(5) H(27) 3.2635 no . 4_454F(5) H(35) 3.5289 no . .F(6) H(3) 3.0588 no . 1_554F(6) H(4) 2.6501 no . 3_556F(6) H(9) 3.5865 no . 4_454F(6) H(10) 3.4343 no . 4_454F(6) H(22) 3.2826 no . 3_556F(6) H(23) 3.0914 no . 3_556F(6) H(43) 3.4428 no . 3_556F(6) H(44) 2.8853 no . 3_556O(4) H(31) 3.2874 no . .O(4) H(33) 2.6525 no . .O(5) H(17) 2.9324 no . 3_556O(5) H(18) 2.9013 no . 3_556O(5) H(19) 3.4881 no . 4_554O(5) H(20) 2.9567 no . 4_554O(5) H(21) 3.5482 no . 4_554O(6) H(37) 2.9745 no . 2_546O(6) H(38) 2.9941 no . 2_546O(7) H(17) 2.8445 no . 3_556O(7) H(20) 2.8458 no . 4_554O(7) H(33) 2.6292 no . .O(8) H(5) 2.5281 no . .O(8) H(6) 2.7970 no . .O(8) H(8) 2.9666 no . 2_546O(8) H(28) 3.4279 no . 2_546O(8) H(29) 3.4231 no . 2_546O(8) H(36) 3.0054 no . 4_555O(8) H(38) 3.2604 no . 4_555

O(8) H(39) 2.4043 no . 4_555O(9) H(5) 3.5582 no . .O(9) H(6) 3.3420 no . .O(9) H(28) 3.0739 no . 2_546O(9) H(29) 3.5374 no . 2_546O(9) H(36) 3.3094 no . 4_555O(9) H(37) 3.5549 no . 2_546O(9) H(38) 3.2075 no . 2_546O(9) H(39) 3.4047 no . 2_546O(9) H(39) 3.1045 no . 4_555O(10) H(2) 3.4640 no . 2_546O(10) H(19) 3.3711 no . 2_546O(10) H(28) 3.4717 no . 2_546O(10) H(29) 3.3298 no . 2_546O(10) H(30) 3.2463 no . 2_546O(11) H(2) 2.9421 no . 2_546O(11) H(19) 3.5547 no . 2_546O(11) H(31) 3.2666 no . .O(11) H(32) 3.2047 no . .O(11) H(33) 3.2553 no . .O(12) H(6) 3.1201 no . 4_454O(12) H(26) 3.5805 no . 4_454O(12) H(31) 3.5923 no . 4_454O(12) H(32) 3.5575 no . 4_454O(12) H(35) 3.1293 no . .O(13) H(12) 3.5521 no . .O(13) H(13) 3.4219 no . 4_554O(13) H(32) 3.3944 no . 4_454O(13) H(35) 3.2239 no . .N(1) H(10) 3.1611 no . 4_455N(2) H(32) 3.5548 no . 4_455N(3) H(8) 3.3919 no . 2_546N(3) H(29) 3.4597 no . 2_546N(4) H(29) 3.4571 no . 2_546N(4) H(30) 3.3564 no . 2_546N(5) H(15) 2.9064 no . 4_555

N(6) H(15) 3.0505 no . 4_555N(6) H(16) 3.3557 no . 4_555N(7) H(4) 3.5538 no . 2_556N(10) H(20) 3.5392 no . 4_554N(13) H(5) 3.3580 no . 4_454N(13) H(46) 3.47(8) no . 4_454N(14) H(5) 3.1979 no . 4_454N(14) H(8) 3.2325 no . 3_566N(18) H(11) 2.8244 no . 4_455N(18) H(41) 3.2038 no . 3_556C(1) H(10) 3.4837 no . 4_455C(2) H(10) 3.1311 no . 4_455C(2) H(32) 3.4644 no . 4_455C(2) H(48) 3.39(7) no . 4_555C(3) H(10) 3.4221 no . 4_455C(3) H(32) 2.9186 no . 4_455C(5) H(29) 3.0367 no . 2_546C(5) H(30) 3.5356 no . 2_546C(6) H(8) 3.5253 no . 2_546C(6) H(9) 2.9073 no . 4_455C(7) H(9) 3.2556 no . 4_455C(8) H(16) 3.3973 no . 3_556C(8) H(27) 3.5928 no . 2_546C(8) H(30) 3.3686 no . 2_546C(9) H(15) 2.9021 no . 4_555C(10) H(8) 3.0889 no . 2_546C(10) H(15) 3.0969 no . 4_555C(10) H(29) 3.2250 no . 2_546C(11) H(15) 3.2014 no . 4_555C(11) H(16) 3.5762 no . 4_555C(11) H(29) 3.5921 no . 2_546C(12) H(16) 3.3734 no . 4_555C(12) H(23) 3.4637 no . 2_556C(13) H(4) 3.5372 no . 2_556C(14) H(3) 3.3357 no . 2_556C(14) H(14) 3.5145 no . 3_566

C(14) H(38) 3.4370 no . 3_566C(15) H(3) 3.4695 no . 2_556C(15) H(5) 3.1632 no . 2_556C(15) H(38) 3.2374 no . 3_566C(18) H(3) 3.2780 no . 4_554C(18) H(4) 3.5353 no . 2_556C(19) H(3) 3.4886 no . 4_554C(20) H(2) 3.4078 no . 4_554C(20) H(20) 3.5741 no . 4_554C(22) H(45) 3.3936 no . 4_554C(24) H(6) 3.3031 no . 4_454C(25) H(5) 3.0768 no . 4_454C(26) H(1) 3.5337 no . 4_454C(26) H(12) 3.4699 no . 4_455C(26) H(46) 2.98(8) no . 4_454C(27) H(5) 3.5818 no . 4_454C(27) H(7) 3.4786 no . 3_566C(27) H(8) 3.3047 no . 3_566C(27) H(46) 3.38(8) no . 4_454C(28) H(8) 3.3308 no . 3_566C(29) H(42) 3.5129 no . 3_556C(32) H(18) 3.2154 no . 3_556C(33) H(11) 2.9309 no . 4_455C(34) H(41) 3.3723 no . 3_556C(34) H(42) 3.2543 no . 3_556C(35) H(41) 2.7132 no . 3_556C(35) H(42) 3.2510 no . 3_556C(36) H(11) 2.9464 no . 4_455C(36) H(41) 3.4768 no . 3_556C(36) H(47) 3.02(8) no . 4_455C(37) H(24) 3.4321 no . .C(38) H(12) 3.0803 no . .C(38) H(14) 3.4790 no . 4_554C(38) H(18) 3.1436 no . 3_556C(38) H(20) 3.3033 no . 4_554C(38) H(21) 3.2787 no . 4_554

C(39) H(7) 3.1275 no . 4_555C(39) H(18) 3.4086 no . 1_655C(39) H(37) 3.5678 no . 2_546C(39) H(38) 2.8962 no . 2_546C(40) H(2) 2.8809 no . 2_546C(40) H(17) 3.3217 no . 3_556C(40) H(20) 3.3760 no . 4_554C(40) H(33) 3.1714 no . .B(2) H(44) 3.3916 no . 4_554B(3) H(1) 3.4570 no . 4_454H(1) C(26) 3.5337 no . 4_555H(1) B(3) 3.4570 no . 4_555H(1) H(10) 3.4116 no . 4_455H(1) H(13) 3.0306 no . 4_555H(1) H(15) 3.3455 no . 4_555H(1) H(48) 2.4864 no . 4_555H(2) O(10) 3.4640 no . 2_556H(2) O(11) 2.9421 no . 2_556H(2) C(20) 3.4078 no . 4_455H(2) C(40) 2.8809 no . 2_556H(2) H(32) 2.6563 no . 4_455H(2) H(33) 3.4698 no . 4_455H(3) F(1) 2.5491 no . 1_556H(3) F(6) 3.0588 no . 1_556H(3) C(14) 3.3357 no . 2_546H(3) C(15) 3.4695 no . 2_546H(3) C(18) 3.2780 no . 4_455H(3) C(19) 3.4886 no . 4_455H(3) H(7) 3.3662 no . 2_546H(3) H(9) 2.5939 no . 4_455H(3) H(10) 3.0759 no . 4_455H(4) F(6) 2.6501 no . 3_556H(4) N(7) 3.5538 no . 2_546H(4) C(13) 3.5372 no . 2_546H(4) C(18) 3.5353 no . 2_546H(4) H(9) 3.0432 no . 2_546

H(4) H(9) 3.2767 no . 4_455H(5) O(8) 2.5281 no . .H(5) O(9) 3.5582 no . .H(5) N(13) 3.3580 no . 4_555H(5) N(14) 3.1979 no . 4_555H(5) C(15) 3.1632 no . 2_546H(5) C(25) 3.0768 no . 4_555H(5) C(27) 3.5818 no . 4_555H(5) H(8) 2.2957 no . 2_546H(5) H(29) 3.0662 no . 2_546H(6) O(8) 2.7970 no . .H(6) O(9) 3.3420 no . .H(6) O(12) 3.1201 no . 4_555H(6) C(24) 3.3031 no . 4_555H(6) H(35) 2.9303 no . 4_555H(6) H(36) 2.8159 no . 4_555H(7) F(1) 3.3245 no . 2_555H(7) F(3) 2.4916 no . 2_555H(7) C(27) 3.4786 no . 3_566H(7) C(39) 3.1275 no . 4_454H(7) H(3) 3.3662 no . 2_556H(7) H(14) 2.8153 no . 3_566H(7) H(38) 3.2286 no . 3_566H(7) H(44) 3.4905 no . 4_554H(8) O(8) 2.9666 no . 2_556H(8) N(3) 3.3919 no . 2_556H(8) N(14) 3.2325 no . 3_566H(8) C(6) 3.5253 no . 2_556H(8) C(10) 3.0889 no . 2_556H(8) C(27) 3.3047 no . 3_566H(8) C(28) 3.3308 no . 3_566H(8) H(5) 2.2957 no . 2_556H(8) H(14) 3.3183 no . 3_566H(8) H(38) 2.8139 no . 3_566H(8) H(39) 3.4674 no . 3_566H(8) H(46) 3.1801 no . 2_556

H(9) F(6) 3.5865 no . 4_555H(9) C(6) 2.9073 no . 4_554H(9) C(7) 3.2556 no . 4_554H(9) H(3) 2.5939 no . 4_554H(9) H(4) 3.0432 no . 2_556H(9) H(4) 3.2767 no . 4_554H(10) P(1) 3.4936 no . 4_555H(10) F(1) 2.7415 no . 4_555H(10) F(5) 2.6435 no . 4_555H(10) F(6) 3.4343 no . 4_555H(10) N(1) 3.1611 no . 4_554H(10) C(1) 3.4837 no . 4_554H(10) C(2) 3.1311 no . 4_554H(10) C(3) 3.4221 no . 4_554H(10) H(1) 3.4116 no . 4_554H(10) H(3) 3.0759 no . 4_554H(10) H(46) 3.5573 no . 4_554H(11) S(10) 2.9667 no . 4_554H(11) N(18) 2.8244 no . 4_554H(11) C(33) 2.9309 no . 4_554H(11) C(36) 2.9464 no . 4_554H(11) H(21) 3.3349 no . 4_554H(11) H(44) 3.0351 no . 4_554H(11) H(45) 2.5398 no . 4_554H(12) F(4) 2.6017 no . .H(12) O(13) 3.5521 no . .H(12) C(26) 3.4699 no . 4_554H(12) C(38) 3.0803 no . .H(12) H(13) 3.1619 no . 4_554H(13) P(1) 3.5836 no . 4_455H(13) F(1) 2.6466 no . 4_455H(13) F(4) 2.7596 no . 4_455H(13) O(13) 3.4219 no . 4_455H(13) H(1) 3.0306 no . 4_454H(13) H(12) 3.1619 no . 4_455H(13) H(46) 2.9265 no . 4_454

H(14) P(1) 3.2787 no . 4_455H(14) F(1) 2.7713 no . 4_455H(14) F(3) 2.4741 no . 4_455H(14) F(4) 2.8124 no . 4_455H(14) C(14) 3.5145 no . 3_566H(14) C(38) 3.4790 no . 4_455H(14) H(7) 2.8153 no . 3_566H(14) H(8) 3.3183 no . 3_566H(15) N(5) 2.9064 no . 4_454H(15) N(6) 3.0505 no . 4_454H(15) C(9) 2.9021 no . 4_454H(15) C(10) 3.0969 no . 4_454H(15) C(11) 3.2014 no . 4_454H(15) H(1) 3.3455 no . 4_454H(16) F(2) 2.6801 no . .H(16) N(6) 3.3557 no . 4_454H(16) C(8) 3.3973 no . 3_556H(16) C(11) 3.5762 no . 4_454H(16) C(12) 3.3734 no . 4_454H(16) H(22) 3.0262 no . 3_556H(16) H(23) 3.1684 no . 3_556H(16) H(24) 3.4450 no . 3_556H(16) H(26) 2.8921 no . 4_454H(16) H(27) 3.3977 no . 4_454H(17) O(5) 2.9324 no . 3_556H(17) O(7) 2.8445 no . 3_556H(17) C(40) 3.3217 no . 3_556H(17) H(42) 3.3251 no . 3_556H(18) F(2) 3.1365 no . 3_556H(18) F(3) 2.8165 no . 3_556H(18) O(5) 2.9013 no . 3_556H(18) C(32) 3.2154 no . 3_556H(18) C(38) 3.1436 no . 3_556H(18) C(39) 3.4086 no . 1_455H(18) H(40) 3.3481 no . 3_556H(18) H(41) 2.5227 no . 3_556

H(18) H(42) 3.3143 no . 3_556H(19) O(5) 3.4881 no . 4_455H(19) O(10) 3.3711 no . 2_556H(19) O(11) 3.5547 no . 2_556H(20) O(5) 2.9567 no . 4_455H(20) O(7) 2.8458 no . 4_455H(20) N(10) 3.5392 no . 4_455H(20) C(20) 3.5741 no . 4_455H(20) C(38) 3.3033 no . 4_455H(20) C(40) 3.3760 no . 4_455H(20) H(32) 3.5194 no . 4_455H(20) H(33) 3.1446 no . 4_455H(21) O(5) 3.5482 no . 4_455H(21) C(38) 3.2787 no . 4_455H(21) H(11) 3.3349 no . 4_455H(22) F(2) 3.1066 no . 3_556H(22) F(6) 3.2826 no . 3_556H(22) H(16) 3.0262 no . 3_556H(23) S(5) 3.3823 no . 2_546H(23) F(2) 3.3747 no . 3_556H(23) F(5) 3.5527 no . 3_556H(23) F(6) 3.0914 no . 3_556H(23) C(12) 3.4637 no . 2_546H(23) H(16) 3.1684 no . 3_556H(23) H(26) 3.3605 no . 2_546H(23) H(27) 2.7142 no . 2_546H(23) H(30) 3.3335 no . 2_546H(24) C(37) 3.4321 no . .H(24) H(16) 3.4450 no . 3_556H(24) H(30) 2.9342 no . 2_546H(25) F(5) 3.3081 no . 4_555H(26) F(2) 3.3735 no . 4_555H(26) F(5) 2.2378 no . 4_555H(26) O(12) 3.5805 no . 4_555H(26) H(16) 2.8921 no . 4_555H(26) H(23) 3.3605 no . 2_556

H(26) H(35) 3.4682 no . 4_555H(27) F(5) 3.2635 no . 4_555H(27) C(8) 3.5928 no . 2_556H(27) H(16) 3.3977 no . 4_555H(27) H(23) 2.7142 no . 2_556H(28) O(8) 3.4279 no . 2_556H(28) O(9) 3.0739 no . 2_556H(28) O(10) 3.4717 no . 2_556H(29) S(3) 3.1428 no . 2_556H(29) O(8) 3.4231 no . 2_556H(29) O(9) 3.5374 no . 2_556H(29) O(10) 3.3298 no . 2_556H(29) N(3) 3.4597 no . 2_556H(29) N(4) 3.4571 no . 2_556H(29) C(5) 3.0367 no . 2_556H(29) C(10) 3.2250 no . 2_556H(29) C(11) 3.5921 no . 2_556H(29) H(5) 3.0662 no . 2_556H(30) O(10) 3.2463 no . 2_556H(30) N(4) 3.3564 no . 2_556H(30) C(5) 3.5356 no . 2_556H(30) C(8) 3.3686 no . 2_556H(30) H(23) 3.3335 no . 2_556H(30) H(24) 2.9342 no . 2_556H(31) O(4) 3.2874 no . .H(31) O(11) 3.2666 no . .H(31) O(12) 3.5923 no . 4_555H(32) O(11) 3.2047 no . .H(32) O(12) 3.5575 no . 4_555H(32) O(13) 3.3944 no . 4_555H(32) N(2) 3.5548 no . 4_554H(32) C(2) 3.4644 no . 4_554H(32) C(3) 2.9186 no . 4_554H(32) H(2) 2.6563 no . 4_554H(32) H(20) 3.5194 no . 4_554H(33) O(4) 2.6525 no . .

H(33) O(7) 2.6292 no . .H(33) O(11) 3.2553 no . .H(33) C(40) 3.1714 no . .H(33) H(2) 3.4698 no . 4_554H(33) H(20) 3.1446 no . 4_554H(34) F(4) 3.4843 no . .H(35) F(2) 3.5355 no . .H(35) F(4) 2.8135 no . .H(35) F(5) 3.5289 no . .H(35) O(12) 3.1293 no . .H(35) O(13) 3.2239 no . .H(35) H(6) 2.9303 no . 4_454H(35) H(26) 3.4682 no . 4_454H(36) O(8) 3.0054 no . 4_454H(36) O(9) 3.3094 no . 4_454H(36) H(6) 2.8159 no . 4_454H(37) O(6) 2.9745 no . 2_556H(37) O(9) 3.5549 no . 2_556H(37) C(39) 3.5678 no . 2_556H(38) O(6) 2.9941 no . 2_556H(38) O(8) 3.2604 no . 4_454H(38) O(9) 3.2075 no . 2_556H(38) C(14) 3.4370 no . 3_566H(38) C(15) 3.2374 no . 3_566H(38) C(39) 2.8962 no . 2_556H(38) H(7) 3.2286 no . 3_566H(38) H(8) 2.8139 no . 3_566H(39) O(8) 2.4043 no . 4_454H(39) O(9) 3.4047 no . 2_556H(39) O(9) 3.1045 no . 4_454H(39) H(8) 3.4674 no . 3_566H(40) F(2) 3.3884 no . .H(40) H(18) 3.3481 no . 3_556H(41) S(9) 3.4673 no . 3_556H(41) F(2) 2.5314 no . .H(41) N(18) 3.2038 no . 3_556

H(41) C(34) 3.3723 no . 3_556H(41) C(35) 2.7132 no . 3_556H(41) C(36) 3.4768 no . 3_556H(41) H(18) 2.5227 no . 3_556H(41) H(43) 2.9865 no . 3_556H(42) S(9) 3.0899 no . 3_556H(42) C(29) 3.5129 no . 3_556H(42) C(34) 3.2543 no . 3_556H(42) C(35) 3.2510 no . 3_556H(42) H(17) 3.3251 no . 3_556H(42) H(18) 3.3143 no . 3_556H(43) F(2) 2.9484 no . 3_556H(43) F(6) 3.4428 no . 3_556H(43) H(41) 2.9865 no . 3_556H(44) P(1) 3.4386 no . 3_556H(44) F(2) 2.9954 no . 3_556H(44) F(3) 2.6054 no . 3_556H(44) F(6) 2.8853 no . 3_556H(44) B(2) 3.3916 no . 4_455H(44) H(7) 3.4905 no . 4_455H(44) H(11) 3.0351 no . 4_455H(44) H(47) 2.3855 no . 4_455H(45) C(22) 3.3936 no . 4_455H(45) H(11) 2.5398 no . 4_455H(45) H(47) 2.8462 no . 4_455H(46) F(1) 2.79(8) no . 1_556H(46) N(13) 3.47(8) no . 4_555H(46) C(26) 2.98(8) no . 4_555H(46) C(27) 3.38(8) no . 4_555H(46) H(8) 3.1801 no . 2_546H(46) H(10) 3.5573 no . 4_455H(46) H(13) 2.9265 no . 4_555H(47) F(3) 3.59(8) no . 2_555H(47) C(36) 3.02(8) no . 4_554H(47) H(44) 2.3855 no . 4_554H(47) H(45) 2.8462 no . 4_554

H(48) C(2) 3.39(7) no . 4_454H(48) H(1) 2.4864 no . 4_454

#==============================================================================# End of CIF#==============================================================================

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link. · Web viewdata_CCDC994301 # # CHEMICAL DATA _chemical_formula_sum 'C38 H66 B3 Cl Mo3 N18 O7 S13' _chemical_formula_moiety 'C38 H66 B3 Cl Mo3 N18 O7 S13' _chemical_formula_weight