# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_1 _database_code_depnum_ccdc_archive 'CCDC 911480' #TrackingRef '1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H64 Fe2 N8 S6 Sn4, 3(C H2 Cl2)' _chemical_formula_sum 'C51 H70 Cl6 Fe2 N8 S6 Sn4' _chemical_formula_weight 1786.81 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 12.60540(10) _cell_length_b 25.6456(2) _cell_length_c 41.9115(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13548.9(2) _cell_formula_units_Z 8 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 77481 _cell_measurement_theta_min 1.25 _cell_measurement_theta_max 24.58 _exptl_crystal_description Block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.752 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7056 _exptl_absorpt_coefficient_mu 2.330 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.743 _exptl_absorpt_correction_T_max 0.890 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 77481 _diffrn_reflns_av_R_equivalents 0.0315 _diffrn_reflns_av_sigmaI/netI 0.0253 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 24.58 _reflns_number_total 22698 _reflns_number_gt 21123 _reflns_threshold_expression >2\s(I) _computing_data_collection 'XAREA 1.54' _computing_cell_refinement 'XAREA 1.54' _computing_data_reduction 'STOE X-RED' _computing_structure_solution Sir-2004 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+14.8676P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.538(17) _refine_ls_number_reflns 22698 _refine_ls_number_parameters 1397 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.1081 _refine_ls_wR_factor_gt 0.1062 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.001 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 C1 C 0.9198(7) 0.9154(3) 0.14958(19) 0.0579(19) Uani 1 1 d . . . C2 C 0.8254(7) 0.9506(3) 0.1492(2) 0.067(2) Uani 1 1 d . . . H2A H 0.7763 0.9405 0.1662 0.100 Uiso 1 1 calc R . . H2B H 0.7895 0.9478 0.1285 0.100 Uiso 1 1 calc R . . H2C H 0.8484 0.9867 0.1525 0.100 Uiso 1 1 calc R . . C3 C 0.9988(7) 0.9297(4) 0.1243(2) 0.068(2) Uani 1 1 d . . . H3A H 1.0597 0.9060 0.1254 0.102 Uiso 1 1 calc R . . H3B H 1.0228 0.9656 0.1277 0.102 Uiso 1 1 calc R . . H3C H 0.9655 0.9268 0.1032 0.102 Uiso 1 1 calc R . . C4 C 0.9730(8) 0.9171(3) 0.1824(2) 0.068(2) Uani 1 1 d . . . H4A H 1.0131 0.9502 0.1840 0.082 Uiso 1 1 calc R . . H4B H 0.9166 0.9181 0.1988 0.082 Uiso 1 1 calc R . . C5 C 1.0470(6) 0.8731(3) 0.19025(18) 0.0582(19) Uani 1 1 d . . . C6 C 1.1307(7) 0.8821(4) 0.2144(2) 0.076(2) Uani 1 1 d . . . H6A H 1.1720 0.8500 0.2173 0.113 Uiso 1 1 calc R . . H6B H 1.0979 0.8920 0.2348 0.113 Uiso 1 1 calc R . . H6C H 1.1777 0.9101 0.2072 0.113 Uiso 1 1 calc R . . C7 C 1.0538(6) 0.7432(3) 0.18033(17) 0.0517(17) Uani 1 1 d . . . H7 H 0.9862 0.7413 0.1704 0.062 Uiso 1 1 calc R . . C8 C 1.1074(6) 0.6960(3) 0.18882(16) 0.0516(17) Uani 1 1 d . . . C9 C 1.2171(6) 0.6891(3) 0.19689(18) 0.0583(19) Uani 1 1 d . . . H9 H 1.2692 0.7159 0.1978 0.070 Uiso 1 1 calc R . . C10 C 1.2347(6) 0.6345(3) 0.20330(17) 0.0565(18) Uani 1 1 d . . . H10 H 1.2997 0.6190 0.2096 0.068 Uiso 1 1 calc R . . C11 C 1.1356(7) 0.6080(4) 0.1983(2) 0.065(2) Uani 1 1 d . . . H11 H 1.1239 0.5716 0.2005 0.078 Uiso 1 1 calc R . . C12 C 1.0592(6) 0.6451(3) 0.18972(17) 0.0542(18) Uani 1 1 d . . . H12 H 0.9869 0.6378 0.1852 0.065 Uiso 1 1 calc R . . C13 C 1.1887(6) 0.5916(3) 0.1219(2) 0.062(2) Uani 1 1 d . . . H13 H 1.1689 0.5560 0.1238 0.074 Uiso 1 1 calc R . . C14 C 1.2906(6) 0.6129(4) 0.1278(2) 0.065(2) Uani 1 1 d . . . H14 H 1.3514 0.5933 0.1337 0.078 Uiso 1 1 calc R . . C15 C 1.2891(6) 0.6670(4) 0.12362(19) 0.061(2) Uani 1 1 d . . . H15 H 1.3470 0.6902 0.1266 0.073 Uiso 1 1 calc R . . C16 C 1.1840(6) 0.6809(3) 0.11414(18) 0.0553(18) Uani 1 1 d . . . H16 H 1.1600 0.7153 0.1097 0.066 Uiso 1 1 calc R . . C17 C 1.1203(6) 0.6342(3) 0.11241(16) 0.0490(16) Uani 1 1 d . . . C18 C 1.0104(5) 0.6332(3) 0.10340(17) 0.0510(17) Uani 1 1 d . . . H18 H 0.9715 0.6647 0.1011 0.061 Uiso 1 1 calc R . . C19 C 0.8174(6) 0.5565(3) 0.07389(19) 0.0537(17) Uani 1 1 d . . . C20 C 0.8781(7) 0.5101(3) 0.0633(3) 0.073(2) Uani 1 1 d . . . H20A H 0.9499 0.5114 0.0723 0.110 Uiso 1 1 calc R . . H20B H 0.8824 0.5097 0.0400 0.110 Uiso 1 1 calc R . . H20C H 0.8423 0.4784 0.0707 0.110 Uiso 1 1 calc R . . C21 C 0.7034(6) 0.5617(4) 0.0638(2) 0.069(2) Uani 1 1 d . . . H21A H 0.7021 0.5769 0.0421 0.082 Uiso 1 1 calc R . . H21B H 0.6727 0.5263 0.0623 0.082 Uiso 1 1 calc R . . C22 C 0.6324(6) 0.5940(3) 0.0848(2) 0.0586(19) Uani 1 1 d . . . C23 C 0.6014(7) 0.5632(3) 0.1147(2) 0.073(2) Uani 1 1 d . . . H23A H 0.5548 0.5846 0.1281 0.109 Uiso 1 1 calc R . . H23B H 0.6654 0.5541 0.1267 0.109 Uiso 1 1 calc R . . H23C H 0.5641 0.5313 0.1084 0.109 Uiso 1 1 calc R . . C24 C 0.5339(7) 0.6129(4) 0.0669(2) 0.073(2) Uani 1 1 d . . . H24A H 0.4891 0.6332 0.0815 0.110 Uiso 1 1 calc R . . H24B H 0.4940 0.5828 0.0589 0.110 Uiso 1 1 calc R . . H24C H 0.5555 0.6349 0.0489 0.110 Uiso 1 1 calc R . . C25 C 0.9205(6) 0.8163(3) 0.02203(17) 0.0537(18) Uani 1 1 d . . . C26 C 1.0183(6) 0.7826(4) 0.01948(19) 0.065(2) Uani 1 1 d . . . H26A H 0.9972 0.7461 0.0165 0.098 Uiso 1 1 calc R . . H26B H 1.0603 0.7858 0.0391 0.098 Uiso 1 1 calc R . . H26C H 1.0610 0.7939 0.0012 0.098 Uiso 1 1 calc R . . C27 C 0.9474(7) 0.8733(4) 0.0265(2) 0.070(2) Uani 1 1 d . . . H27A H 0.8817 0.8937 0.0279 0.105 Uiso 1 1 calc R . . H27B H 0.9892 0.8855 0.0082 0.105 Uiso 1 1 calc R . . H27C H 0.9886 0.8777 0.0461 0.105 Uiso 1 1 calc R . . C28 C 0.8496(6) 0.8072(4) -0.00775(17) 0.060(2) Uani 1 1 d . . . H28A H 0.8820 0.8257 -0.0260 0.072 Uiso 1 1 calc R . . H28B H 0.8504 0.7695 -0.0128 0.072 Uiso 1 1 calc R . . C29 C 0.7375(6) 0.8242(3) -0.00488(16) 0.0558(18) Uani 1 1 d . . . C30 C 0.6808(8) 0.8421(5) -0.03413(19) 0.088(3) Uani 1 1 d . . . H30A H 0.6080 0.8520 -0.0286 0.131 Uiso 1 1 calc R . . H30B H 0.6793 0.8139 -0.0499 0.131 Uiso 1 1 calc R . . H30C H 0.7178 0.8723 -0.0432 0.131 Uiso 1 1 calc R . . C31 C 0.5369(5) 0.8121(3) 0.04715(16) 0.0466(16) Uani 1 1 d . . . H31 H 0.5732 0.7876 0.0602 0.056 Uiso 1 1 calc R . . C32 C 0.4249(6) 0.8225(3) 0.05287(17) 0.0533(17) Uani 1 1 d . . . C33 C 0.3602(6) 0.8609(3) 0.03764(19) 0.0574(19) Uani 1 1 d . . . H33 H 0.3842 0.8850 0.0220 0.069 Uiso 1 1 calc R . . C34 C 0.2562(7) 0.8576(3) 0.04914(19) 0.064(2) Uani 1 1 d . . . H34 H 0.1980 0.8791 0.0432 0.077 Uiso 1 1 calc R . . C35 C 0.2545(6) 0.8151(3) 0.0719(2) 0.065(2) Uani 1 1 d . . . H35 H 0.1945 0.8033 0.0836 0.078 Uiso 1 1 calc R . . C36 C 0.3579(6) 0.7946(3) 0.07381(18) 0.0553(18) Uani 1 1 d . . . H36 H 0.3791 0.7664 0.0871 0.066 Uiso 1 1 calc R . . C37 C 0.4738(6) 0.9152(3) 0.10807(19) 0.060(2) Uani 1 1 d . . . H37 H 0.5469 0.9158 0.1026 0.072 Uiso 1 1 calc R . . C38 C 0.3981(7) 0.9479(3) 0.0960(2) 0.063(2) Uani 1 1 d . . . H38 H 0.4095 0.9749 0.0809 0.076 Uiso 1 1 calc R . . C39 C 0.2971(6) 0.9342(4) 0.1105(2) 0.066(2) Uani 1 1 d . . . H39 H 0.2311 0.9510 0.1067 0.079 Uiso 1 1 calc R . . C40 C 0.3139(7) 0.8924(4) 0.1309(2) 0.066(2) Uani 1 1 d . . . H40 H 0.2614 0.8750 0.1431 0.080 Uiso 1 1 calc R . . C41 C 0.4260(6) 0.8800(3) 0.13011(19) 0.0579(19) Uani 1 1 d . . . C42 C 0.4811(6) 0.8397(3) 0.14789(17) 0.0564(18) Uani 1 1 d . . . H42 H 0.5519 0.8309 0.1423 0.068 Uiso 1 1 calc R . . C43 C 0.4740(6) 0.7678(3) 0.21457(18) 0.0555(18) Uani 1 1 d . . . C44 C 0.3886(7) 0.7907(4) 0.2334(2) 0.076(3) Uani 1 1 d . . . H44A H 0.3467 0.8141 0.2199 0.114 Uiso 1 1 calc R . . H44B H 0.4187 0.8104 0.2512 0.114 Uiso 1 1 calc R . . H44C H 0.3428 0.7629 0.2416 0.114 Uiso 1 1 calc R . . C45 C 0.5478(6) 0.7297(4) 0.23187(18) 0.061(2) Uani 1 1 d . . . H45A H 0.6006 0.7505 0.2439 0.074 Uiso 1 1 calc R . . H45B H 0.5050 0.7103 0.2477 0.074 Uiso 1 1 calc R . . C46 C 0.6080(6) 0.6901(3) 0.21169(17) 0.0572(19) Uani 1 1 d . . . C47 C 0.7037(7) 0.6690(4) 0.22963(19) 0.067(2) Uani 1 1 d . . . H47A H 0.7479 0.6981 0.2369 0.101 Uiso 1 1 calc R . . H47B H 0.7452 0.6465 0.2155 0.101 Uiso 1 1 calc R . . H47C H 0.6796 0.6488 0.2481 0.101 Uiso 1 1 calc R . . C48 C 0.5367(8) 0.6463(4) 0.2000(2) 0.076(3) Uani 1 1 d . . . H48A H 0.5787 0.6215 0.1874 0.115 Uiso 1 1 calc R . . H48B H 0.4801 0.6608 0.1867 0.115 Uiso 1 1 calc R . . H48C H 0.5054 0.6283 0.2183 0.115 Uiso 1 1 calc R . . C49 C 0.1348(7) 0.3235(4) 0.20948(19) 0.070(2) Uani 1 1 d . . . C50 C 0.0623(8) 0.3673(4) 0.1974(2) 0.086(3) Uani 1 1 d . . . H50A H 0.1033 0.3912 0.1840 0.129 Uiso 1 1 calc R . . H50B H 0.0331 0.3864 0.2157 0.129 Uiso 1 1 calc R . . H50C H 0.0042 0.3523 0.1849 0.129 Uiso 1 1 calc R . . C51 C 0.2311(7) 0.3462(4) 0.22652(19) 0.076(3) Uani 1 1 d . . . H51A H 0.2678 0.3705 0.2122 0.114 Uiso 1 1 calc R . . H51B H 0.2794 0.3179 0.2325 0.114 Uiso 1 1 calc R . . H51C H 0.2079 0.3648 0.2457 0.114 Uiso 1 1 calc R . . C52 C 0.0766(7) 0.2864(4) 0.23039(19) 0.072(2) Uani 1 1 d . . . H52A H 0.0349 0.3070 0.2459 0.086 Uiso 1 1 calc R . . H52B H 0.1296 0.2662 0.2427 0.086 Uiso 1 1 calc R . . C53 C 0.0032(7) 0.2485(4) 0.21461(18) 0.065(2) Uani 1 1 d . . . C54 C -0.0861(8) 0.2240(4) 0.2327(2) 0.079(3) Uani 1 1 d . . . H54A H -0.1261 0.2009 0.2184 0.119 Uiso 1 1 calc R . . H54B H -0.1333 0.2513 0.2408 0.119 Uiso 1 1 calc R . . H54C H -0.0576 0.2037 0.2505 0.119 Uiso 1 1 calc R . . C55 C 0.0013(6) 0.1740(3) 0.14875(18) 0.0570(19) Uani 1 1 d . . . H55 H 0.0719 0.1825 0.1428 0.068 Uiso 1 1 calc R . . C56 C -0.0526(6) 0.1330(4) 0.13192(18) 0.060(2) Uani 1 1 d . . . C57 C -0.1630(7) 0.1224(4) 0.1331(2) 0.066(2) Uani 1 1 d . . . H57 H -0.2136 0.1406 0.1457 0.079 Uiso 1 1 calc R . . C58 C -0.1860(7) 0.0786(4) 0.1116(2) 0.076(3) Uani 1 1 d . . . H58 H -0.2536 0.0640 0.1072 0.091 Uiso 1 1 calc R . . C59 C -0.0886(7) 0.0630(3) 0.0992(2) 0.068(2) Uani 1 1 d . . . H59 H -0.0781 0.0349 0.0848 0.082 Uiso 1 1 calc R . . C60 C -0.0083(6) 0.0955(3) 0.11124(19) 0.059(2) Uani 1 1 d . . . H60 H 0.0649 0.0927 0.1062 0.071 Uiso 1 1 calc R . . C61 C -0.1151(6) 0.2140(3) 0.07219(18) 0.0570(18) Uani 1 1 d . . . H61 H -0.0919 0.2431 0.0843 0.068 Uiso 1 1 calc R . . C62 C -0.2186(6) 0.1950(4) 0.0709(2) 0.066(2) Uani 1 1 d . . . H62 H -0.2782 0.2088 0.0819 0.079 Uiso 1 1 calc R . . C63 C -0.2183(6) 0.1508(4) 0.0501(2) 0.064(2) Uani 1 1 d . . . H63 H -0.2780 0.1298 0.0449 0.077 Uiso 1 1 calc R . . C64 C -0.1132(6) 0.1437(4) 0.03860(19) 0.061(2) Uani 1 1 d . . . H64 H -0.0901 0.1174 0.0242 0.074 Uiso 1 1 calc R . . C65 C -0.0502(6) 0.1825(3) 0.05231(17) 0.0520(17) Uani 1 1 d . . . C66 C 0.0647(6) 0.1908(3) 0.04768(17) 0.0528(18) Uani 1 1 d . . . H66 H 0.1018 0.2155 0.0603 0.063 Uiso 1 1 calc R . . C67 C 0.2636(6) 0.1719(3) -0.00321(17) 0.0567(18) Uani 1 1 d . . . C68 C 0.2079(8) 0.1530(4) -0.0320(2) 0.078(3) Uani 1 1 d . . . H68A H 0.1345 0.1441 -0.0264 0.117 Uiso 1 1 calc R . . H68B H 0.2441 0.1220 -0.0402 0.117 Uiso 1 1 calc R . . H68C H 0.2080 0.1803 -0.0483 0.117 Uiso 1 1 calc R . . C69 C 0.3779(6) 0.1870(4) -0.00661(19) 0.065(2) Uani 1 1 d . . . H69A H 0.3807 0.2233 -0.0146 0.078 Uiso 1 1 calc R . . H69B H 0.4098 0.1645 -0.0233 0.078 Uiso 1 1 calc R . . C70 C 0.4467(7) 0.1836(3) 0.02273(19) 0.060(2) Uani 1 1 d . . . C71 C 0.4794(8) 0.1281(3) 0.0304(2) 0.071(2) Uani 1 1 d . . . H71A H 0.4159 0.1062 0.0323 0.107 Uiso 1 1 calc R . . H71B H 0.5185 0.1276 0.0506 0.107 Uiso 1 1 calc R . . H71C H 0.5247 0.1146 0.0133 0.107 Uiso 1 1 calc R . . C72 C 0.5431(6) 0.2198(3) 0.01992(19) 0.0585(19) Uani 1 1 d . . . H72A H 0.5192 0.2551 0.0147 0.088 Uiso 1 1 calc R . . H72B H 0.5901 0.2070 0.0030 0.088 Uiso 1 1 calc R . . H72C H 0.5815 0.2203 0.0402 0.088 Uiso 1 1 calc R . . C73 C 0.4416(7) 0.0944(3) 0.15232(19) 0.060(2) Uani 1 1 d . . . C74 C 0.3442(8) 0.0582(3) 0.1524(2) 0.075(2) Uani 1 1 d . . . H74A H 0.2944 0.0697 0.1689 0.113 Uiso 1 1 calc R . . H74B H 0.3669 0.0224 0.1569 0.113 Uiso 1 1 calc R . . H74C H 0.3094 0.0595 0.1315 0.113 Uiso 1 1 calc R . . C75 C 0.5225(7) 0.0777(4) 0.1266(2) 0.072(2) Uani 1 1 d . . . H75A H 0.4882 0.0780 0.1056 0.107 Uiso 1 1 calc R . . H75B H 0.5481 0.0424 0.1313 0.107 Uiso 1 1 calc R . . H75C H 0.5825 0.1020 0.1266 0.107 Uiso 1 1 calc R . . C76 C 0.4948(7) 0.0939(4) 0.1849(2) 0.069(2) Uani 1 1 d . . . H76A H 0.5349 0.0609 0.1871 0.083 Uiso 1 1 calc R . . H76B H 0.4387 0.0939 0.2014 0.083 Uiso 1 1 calc R . . C77 C 0.5711(6) 0.1396(4) 0.19195(18) 0.060(2) Uani 1 1 d . . . C78 C 0.6582(8) 0.1301(4) 0.2148(2) 0.077(3) Uani 1 1 d . . . H78A H 0.7006 0.1618 0.2172 0.116 Uiso 1 1 calc R . . H78B H 0.7033 0.1018 0.2068 0.116 Uiso 1 1 calc R . . H78C H 0.6285 0.1202 0.2355 0.116 Uiso 1 1 calc R . . C79 C 0.5772(6) 0.2698(3) 0.17969(16) 0.0559(19) Uani 1 1 d . . . H79 H 0.5090 0.2718 0.1702 0.067 Uiso 1 1 calc R . . C80 C 0.6321(6) 0.3164(3) 0.18658(16) 0.0538(18) Uani 1 1 d . . . C81 C 0.7395(6) 0.3252(4) 0.19560(18) 0.064(2) Uani 1 1 d . . . H81 H 0.7915 0.2988 0.1983 0.077 Uiso 1 1 calc R . . C82 C 0.7570(7) 0.3781(4) 0.1998(2) 0.069(2) Uani 1 1 d . . . H82 H 0.8225 0.3942 0.2052 0.083 Uiso 1 1 calc R . . C83 C 0.6588(7) 0.4037(4) 0.1948(2) 0.073(2) Uani 1 1 d . . . H83 H 0.6468 0.4401 0.1971 0.088 Uiso 1 1 calc R . . C84 C 0.5842(7) 0.3679(4) 0.1861(2) 0.067(2) Uani 1 1 d . . . H84 H 0.5127 0.3754 0.1806 0.080 Uiso 1 1 calc R . . C85 C 0.7098(6) 0.3254(3) 0.11309(16) 0.0523(17) Uani 1 1 d . . . H85 H 0.6840 0.2910 0.1097 0.063 Uiso 1 1 calc R . . C86 C 0.8170(7) 0.3388(4) 0.12233(18) 0.066(2) Uani 1 1 d . . . H86 H 0.8747 0.3156 0.1257 0.079 Uiso 1 1 calc R . . C87 C 0.8177(8) 0.3949(4) 0.1254(2) 0.072(2) Uani 1 1 d . . . H87 H 0.8767 0.4156 0.1316 0.086 Uiso 1 1 calc R . . C88 C 0.7154(8) 0.4139(4) 0.1175(2) 0.077(3) Uani 1 1 d . . . H88 H 0.6943 0.4494 0.1175 0.093 Uiso 1 1 calc R . . C89 C 0.6504(7) 0.3711(3) 0.10990(17) 0.0600(19) Uani 1 1 d . . . C90 C 0.5400(7) 0.3727(3) 0.09978(17) 0.060(2) Uani 1 1 d . . . H90 H 0.5001 0.3413 0.0996 0.071 Uiso 1 1 calc R . . C91 C 0.3583(10) 0.4390(4) 0.0597(3) 0.110(5) Uani 1 1 d . . . C92 C 0.4254(16) 0.4762(7) 0.0412(6) 0.254(16) Uani 1 1 d . . . H92A H 0.4967 0.4773 0.0505 0.380 Uiso 1 1 calc R . . H92B H 0.3937 0.5110 0.0420 0.380 Uiso 1 1 calc R . . H92C H 0.4299 0.4646 0.0190 0.380 Uiso 1 1 calc R . . C93 C 0.2407(10) 0.4343(4) 0.0504(4) 0.122(6) Uani 1 1 d . . . H93A H 0.2352 0.4117 0.0313 0.147 Uiso 1 1 calc R . . H93B H 0.2143 0.4693 0.0444 0.147 Uiso 1 1 calc R . . C94 C 0.1675(9) 0.4118(4) 0.0770(3) 0.083(3) Uani 1 1 d . . . C95 C 0.1459(13) 0.4494(5) 0.1037(3) 0.157(8) Uani 1 1 d . . . H95A H 0.2133 0.4619 0.1125 0.236 Uiso 1 1 calc R . . H95B H 0.1053 0.4318 0.1205 0.236 Uiso 1 1 calc R . . H95C H 0.1050 0.4791 0.0956 0.236 Uiso 1 1 calc R . . C96 C 0.0609(8) 0.3921(4) 0.0624(2) 0.081(3) Uani 1 1 d . . . H96A H 0.0757 0.3677 0.0450 0.122 Uiso 1 1 calc R . . H96B H 0.0206 0.4219 0.0542 0.122 Uiso 1 1 calc R . . H96C H 0.0194 0.3744 0.0790 0.122 Uiso 1 1 calc R . . S7 S 0.96897(13) 0.78047(8) 0.10462(4) 0.0494(4) Uani 1 1 d . . . S9 S 0.80633(14) 0.67000(8) 0.15068(4) 0.0529(4) Uani 1 1 d . . . S8 S 0.73415(13) 0.85089(8) 0.09714(4) 0.0497(4) Uani 1 1 d . . . S10 S 0.57353(14) 0.72138(8) 0.11854(4) 0.0505(4) Uani 1 1 d . . . S11 S 0.76350(14) 0.80668(8) 0.18416(4) 0.0523(4) Uani 1 1 d . . . S12 S 0.77662(15) 0.70340(8) 0.05134(4) 0.0547(4) Uani 1 1 d . . . S2 S 0.33108(16) 0.34119(9) 0.14742(4) 0.0600(5) Uani 1 1 d . . . S4 S 0.49239(14) 0.22598(8) 0.10507(4) 0.0506(4) Uani 1 1 d . . . S1 S 0.09803(15) 0.28835(9) 0.11673(5) 0.0588(5) Uani 1 1 d . . . S3 S 0.25666(14) 0.15482(8) 0.09903(4) 0.0516(4) Uani 1 1 d . . . S6 S 0.28697(15) 0.20654(9) 0.18435(4) 0.0593(5) Uani 1 1 d . . . S5 S 0.30073(16) 0.29803(7) 0.04904(4) 0.0540(4) Uani 1 1 d . . . Sn6 Sn 0.86942(4) 0.835838(19) 0.139343(11) 0.04562(11) Uani 1 1 d . . . Sn7 Sn 0.66344(4) 0.73083(2) 0.168434(11) 0.04802(12) Uani 1 1 d . . . Sn5 Sn 0.82823(4) 0.79178(2) 0.063224(11) 0.04612(11) Uani 1 1 d . . . Sn8 Sn 0.71960(4) 0.66320(2) 0.100290(11) 0.04744(11) Uani 1 1 d . . . Sn2 Sn 0.18829(4) 0.28197(2) 0.166786(12) 0.05616(14) Uani 1 1 d . . . Sn3 Sn 0.39211(4) 0.17310(2) 0.140861(11) 0.04843(12) Uani 1 1 d . . . Sn1 Sn 0.24605(4) 0.34336(2) 0.096577(12) 0.05307(13) Uani 1 1 d . . . Sn4 Sn 0.35244(4) 0.210807(19) 0.063588(11) 0.04558(11) Uani 1 1 d . . . Fe3 Fe 1.17994(8) 0.64582(4) 0.15771(2) 0.0478(2) Uani 1 1 d . . . Fe4 Fe 0.36034(8) 0.87180(4) 0.08610(3) 0.0532(3) Uani 1 1 d . . . Fe1 Fe -0.11855(8) 0.13859(4) 0.08717(3) 0.0542(3) Uani 1 1 d . . . Fe2 Fe 0.70603(9) 0.36421(5) 0.15493(2) 0.0540(3) Uani 1 1 d . . . N12 N 1.0270(4) 0.8295(2) 0.17659(13) 0.0471(13) Uani 1 1 d . . . N11 N 1.0948(5) 0.7876(3) 0.18584(15) 0.0562(15) Uani 1 1 d . . . N9 N 0.9659(5) 0.5890(3) 0.09857(16) 0.0578(16) Uani 1 1 d . . . N10 N 0.8569(5) 0.5946(2) 0.08979(15) 0.0549(15) Uani 1 1 d . . . N14 N 0.6949(5) 0.8208(3) 0.02273(14) 0.0525(14) Uani 1 1 d . . . N13 N 0.5862(5) 0.8351(3) 0.02522(14) 0.0539(15) Uani 1 1 d . . . N15 N 0.4352(5) 0.8154(3) 0.17125(15) 0.0604(17) Uani 1 1 d . . . N16 N 0.5015(5) 0.7782(3) 0.18600(13) 0.0549(16) Uani 1 1 d . . . N7 N 0.0272(6) 0.2365(3) 0.18538(17) 0.0678(19) Uani 1 1 d . . . N8 N -0.0423(5) 0.1995(3) 0.17150(15) 0.0654(18) Uani 1 1 d . . . N6 N 0.1132(5) 0.1645(2) 0.02647(14) 0.0520(14) Uani 1 1 d . . . N5 N 0.2192(5) 0.1786(2) 0.02467(13) 0.0467(13) Uani 1 1 d . . . N3 N 0.5500(5) 0.1822(3) 0.17840(14) 0.0555(15) Uani 1 1 d . . . N4 N 0.6171(5) 0.2244(3) 0.18597(15) 0.0603(17) Uani 1 1 d . . . N2 N 0.4940(7) 0.4158(3) 0.0910(2) 0.078(2) Uani 1 1 d . . . N1 N 0.3883(7) 0.4097(3) 0.08278(19) 0.080(2) Uani 1 1 d . . . C97 C 0.1661(11) 0.0384(4) 0.0401(3) 0.114(4) Uani 1 1 d D . . H97A H 0.1923 0.0483 0.0615 0.137 Uiso 1 1 calc R . . H97B H 0.1314 0.0693 0.0305 0.137 Uiso 1 1 calc R . . Cl1 Cl 0.2715(4) 0.02066(19) 0.01679(14) 0.1587(19) Uani 1 1 d D . . Cl2 Cl 0.0801(4) -0.00719(16) 0.04380(15) 0.163(2) Uani 1 1 d D . . C98 C 0.6444(13) 0.9587(5) 0.0354(4) 0.122(5) Uani 1 1 d . . . H98A H 0.6085 0.9480 0.0554 0.146 Uiso 1 1 calc R . . H98B H 0.6787 0.9275 0.0261 0.146 Uiso 1 1 calc R . . Cl3 Cl 0.5542(5) 0.9823(3) 0.0097(2) 0.232(4) Uani 1 1 d . . . Cl4 Cl 0.7351(8) 1.0025(2) 0.0436(2) 0.286(5) Uani 1 1 d . . . C99 C 0.8743(15) 0.5224(8) 0.1706(5) 0.154(7) Uani 1 1 d . . . H99A H 0.8316 0.5034 0.1546 0.185 Uiso 1 1 calc R . . H99B H 0.8892 0.5573 0.1617 0.185 Uiso 1 1 calc R . . Cl5 Cl 0.9770(5) 0.4948(2) 0.1736(2) 0.235(4) Uani 1 1 d . . . Cl6 Cl 0.8003(13) 0.5307(4) 0.2017(4) 0.441(10) Uani 1 1 d . . . C100 C 1.009(2) 0.0877(8) 0.2192(7) 0.39(3) Uani 1 1 d D . . H10A H 0.9913 0.1100 0.2007 0.463 Uiso 1 1 calc R . . H10B H 1.0165 0.1103 0.2383 0.463 Uiso 1 1 calc R . . Cl7 Cl 0.9093(8) 0.0405(5) 0.2255(3) 0.334(7) Uani 1 1 d D . . Cl8 Cl 1.1161(13) 0.0580(7) 0.2128(4) 0.507(13) Uani 1 1 d D . . C101 C 0.5498(13) 0.9200(8) 0.2198(8) 0.28(2) Uani 1 1 d D . . H10C H 0.5592 0.8943 0.2372 0.340 Uiso 1 1 calc R . . H10D H 0.5548 0.9011 0.1992 0.340 Uiso 1 1 calc R . . Cl9 Cl 0.4203(10) 0.9503(6) 0.2232(3) 0.461(12) Uani 1 1 d D . . Cl10 Cl 0.6389(14) 0.9615(5) 0.2216(4) 0.507(14) Uani 1 1 d D . . C102 C -0.1275(13) 0.0321(8) -0.1776(7) 0.245(15) Uani 1 1 d D . . H10E H -0.1260 0.0444 -0.1552 0.294 Uiso 1 1 calc R A 1 H10F H -0.1100 0.0621 -0.1915 0.294 Uiso 1 1 calc R A 1 Cl12 Cl -0.0338(7) -0.0138(3) -0.1823(3) 0.308(6) Uani 1 1 d D B . ClA Cl -0.2414(6) 0.0133(3) -0.1856(2) 0.121(3) Uani 0.506(12) 1 d PD B 1 Cl11 Cl -0.191(2) 0.0079(5) -0.2196(3) 0.301(13) Uani 0.494(12) 1 d P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.063(4) 0.058(4) 0.053(4) -0.008(4) -0.004(4) -0.005(4) C2 0.078(5) 0.057(4) 0.065(5) -0.011(4) -0.003(4) 0.003(4) C3 0.068(5) 0.077(6) 0.058(5) 0.004(4) -0.005(4) -0.008(4) C4 0.081(6) 0.062(5) 0.061(5) -0.011(4) -0.010(4) -0.002(4) C5 0.063(5) 0.069(5) 0.043(4) 0.005(4) -0.004(3) -0.013(4) C6 0.067(5) 0.087(6) 0.073(6) -0.008(5) -0.020(4) -0.008(5) C7 0.048(4) 0.067(5) 0.040(4) 0.000(3) -0.007(3) -0.001(3) C8 0.045(4) 0.075(5) 0.035(4) -0.002(3) -0.005(3) -0.010(3) C9 0.051(4) 0.076(5) 0.048(4) -0.001(4) -0.018(3) -0.007(4) C10 0.053(4) 0.079(5) 0.038(4) 0.003(4) -0.006(3) 0.007(4) C11 0.068(5) 0.075(5) 0.052(4) 0.014(4) -0.002(4) -0.008(4) C12 0.044(4) 0.076(5) 0.042(4) 0.009(4) -0.004(3) 0.002(3) C13 0.054(4) 0.068(5) 0.063(5) 0.006(4) -0.018(4) 0.001(4) C14 0.053(4) 0.082(6) 0.061(5) -0.010(4) -0.017(4) 0.015(4) C15 0.047(4) 0.079(5) 0.058(5) 0.010(4) -0.010(3) -0.007(4) C16 0.048(4) 0.069(5) 0.048(4) -0.001(4) -0.005(3) -0.006(3) C17 0.050(4) 0.062(4) 0.035(4) -0.003(3) -0.008(3) -0.003(3) C18 0.046(4) 0.063(4) 0.044(4) 0.002(3) -0.004(3) 0.001(3) C19 0.046(4) 0.055(4) 0.059(4) -0.005(3) 0.000(3) 0.001(3) C20 0.058(5) 0.060(5) 0.102(7) -0.021(5) 0.001(5) 0.004(4) C21 0.055(4) 0.076(5) 0.076(6) -0.011(5) -0.028(4) 0.000(4) C22 0.044(4) 0.062(4) 0.069(5) -0.017(4) -0.015(3) -0.004(3) C23 0.071(5) 0.067(5) 0.081(6) -0.004(5) -0.016(5) -0.016(4) C24 0.058(5) 0.087(6) 0.075(6) -0.014(5) -0.025(4) 0.002(4) C25 0.048(4) 0.077(5) 0.036(4) -0.007(4) 0.008(3) 0.013(4) C26 0.053(4) 0.098(7) 0.045(4) -0.011(4) 0.000(3) 0.009(4) C27 0.068(5) 0.091(6) 0.051(5) -0.003(4) 0.009(4) -0.019(5) C28 0.057(4) 0.085(6) 0.038(4) -0.004(4) 0.004(3) 0.000(4) C29 0.063(4) 0.076(5) 0.028(3) 0.004(3) 0.005(3) 0.003(4) C30 0.075(6) 0.153(10) 0.035(4) 0.019(5) -0.009(4) 0.009(6) C31 0.047(4) 0.060(4) 0.033(3) -0.010(3) -0.006(3) -0.002(3) C32 0.056(4) 0.064(4) 0.039(4) -0.003(3) -0.009(3) -0.010(4) C33 0.048(4) 0.073(5) 0.051(4) -0.001(4) -0.007(3) 0.005(4) C34 0.069(5) 0.070(5) 0.053(5) 0.001(4) -0.009(4) -0.006(4) C35 0.053(4) 0.074(5) 0.068(5) 0.008(4) -0.009(4) -0.009(4) C36 0.050(4) 0.068(5) 0.048(4) -0.003(4) -0.004(3) -0.008(4) C37 0.054(4) 0.074(5) 0.051(4) -0.011(4) 0.002(3) 0.000(4) C38 0.066(5) 0.058(4) 0.066(5) -0.006(4) 0.000(4) 0.003(4) C39 0.051(4) 0.081(6) 0.067(5) -0.008(4) 0.000(4) 0.010(4) C40 0.057(4) 0.084(6) 0.058(5) -0.005(4) 0.005(4) 0.007(4) C41 0.049(4) 0.071(5) 0.054(5) -0.009(4) 0.002(3) 0.007(4) C42 0.065(4) 0.067(5) 0.037(4) -0.006(3) 0.002(3) -0.014(4) C43 0.053(4) 0.068(5) 0.046(4) -0.005(4) -0.004(3) -0.006(4) C44 0.076(5) 0.107(7) 0.046(4) -0.013(5) 0.010(4) -0.004(5) C45 0.052(4) 0.090(6) 0.042(4) 0.001(4) 0.001(3) -0.001(4) C46 0.061(4) 0.075(5) 0.035(4) 0.007(3) -0.004(3) -0.012(4) C47 0.070(5) 0.083(6) 0.049(4) 0.012(4) -0.004(4) 0.001(5) C48 0.084(6) 0.083(6) 0.062(5) 0.006(5) 0.012(5) -0.026(5) C49 0.069(5) 0.098(6) 0.044(4) -0.010(4) -0.002(4) 0.029(5) C50 0.095(7) 0.103(7) 0.060(5) -0.017(5) -0.008(5) 0.050(6) C51 0.083(6) 0.108(7) 0.037(4) -0.012(4) -0.009(4) 0.022(5) C52 0.068(5) 0.108(7) 0.040(4) -0.010(5) -0.011(4) 0.022(5) C53 0.070(5) 0.087(6) 0.038(4) 0.004(4) 0.001(4) 0.035(5) C54 0.097(7) 0.097(7) 0.045(5) 0.007(4) 0.009(5) 0.022(6) C55 0.053(4) 0.072(5) 0.046(4) 0.010(4) -0.005(3) 0.001(4) C56 0.055(4) 0.080(5) 0.044(4) 0.004(4) 0.004(3) 0.010(4) C57 0.053(4) 0.088(6) 0.057(5) 0.000(4) 0.007(4) 0.000(4) C58 0.059(5) 0.082(6) 0.085(7) 0.014(5) 0.017(5) -0.002(4) C59 0.068(5) 0.068(5) 0.069(5) 0.008(4) 0.005(4) 0.018(4) C60 0.055(4) 0.073(5) 0.049(4) 0.011(4) -0.002(3) 0.001(4) C61 0.051(4) 0.066(5) 0.053(4) -0.005(4) -0.007(3) 0.017(4) C62 0.056(4) 0.085(6) 0.057(5) -0.013(4) -0.004(4) 0.020(4) C63 0.049(4) 0.078(5) 0.066(5) -0.005(4) 0.000(4) 0.003(4) C64 0.059(4) 0.078(5) 0.047(4) -0.013(4) 0.002(3) 0.010(4) C65 0.054(4) 0.063(4) 0.039(4) -0.001(3) -0.006(3) 0.010(3) C66 0.056(4) 0.065(5) 0.038(4) 0.003(3) -0.008(3) 0.012(4) C67 0.063(4) 0.070(5) 0.038(4) -0.004(3) 0.002(3) 0.007(4) C68 0.085(6) 0.103(7) 0.046(4) -0.008(5) -0.007(4) -0.017(5) C69 0.062(5) 0.086(6) 0.046(4) -0.008(4) 0.011(4) -0.010(4) C70 0.074(5) 0.063(5) 0.043(4) 0.007(4) 0.008(4) 0.001(4) C71 0.087(6) 0.057(5) 0.069(6) -0.003(4) 0.026(5) 0.009(4) C72 0.050(4) 0.079(5) 0.046(4) 0.005(4) 0.008(3) 0.004(4) C73 0.063(4) 0.064(5) 0.052(4) 0.011(4) 0.004(4) 0.018(4) C74 0.079(6) 0.065(5) 0.083(6) 0.010(5) 0.002(5) 0.011(4) C75 0.074(5) 0.072(5) 0.069(6) 0.001(4) 0.016(4) 0.025(5) C76 0.065(5) 0.081(6) 0.062(5) 0.014(4) -0.006(4) 0.013(4) C77 0.060(4) 0.081(5) 0.040(4) 0.006(4) -0.001(3) 0.021(4) C78 0.077(6) 0.104(7) 0.051(5) 0.016(5) -0.014(4) 0.014(5) C79 0.058(4) 0.080(5) 0.030(3) 0.001(3) 0.004(3) 0.014(4) C80 0.050(4) 0.081(5) 0.031(3) -0.009(3) -0.004(3) 0.014(4) C81 0.058(4) 0.096(6) 0.039(4) 0.002(4) -0.007(3) 0.015(4) C82 0.051(4) 0.106(7) 0.050(4) 0.000(5) -0.006(4) 0.004(4) C83 0.074(5) 0.092(6) 0.054(5) -0.027(4) -0.024(4) 0.006(5) C84 0.063(5) 0.085(6) 0.052(5) -0.023(4) -0.009(4) 0.019(4) C85 0.062(4) 0.063(4) 0.032(3) -0.006(3) -0.001(3) -0.005(4) C86 0.068(5) 0.085(6) 0.046(4) -0.003(4) -0.005(4) 0.004(5) C87 0.076(6) 0.079(6) 0.061(5) 0.003(4) -0.008(4) -0.011(5) C88 0.082(6) 0.089(6) 0.061(5) 0.006(5) -0.026(5) -0.004(5) C89 0.079(5) 0.065(5) 0.037(4) -0.007(3) -0.004(4) -0.002(4) C90 0.076(5) 0.068(5) 0.035(4) -0.005(4) -0.010(4) -0.009(4) C91 0.129(9) 0.073(6) 0.127(9) 0.048(6) -0.093(8) -0.049(6) C92 0.24(2) 0.185(16) 0.34(3) 0.194(19) -0.22(2) -0.150(16) C93 0.134(10) 0.068(6) 0.164(13) 0.035(7) -0.111(10) -0.027(6) C94 0.098(7) 0.058(5) 0.093(7) -0.025(5) -0.063(6) 0.022(5) C95 0.206(15) 0.108(8) 0.159(12) -0.082(9) -0.143(12) 0.099(10) C96 0.089(6) 0.075(6) 0.080(6) -0.016(5) -0.044(5) 0.035(5) S7 0.0456(8) 0.0652(11) 0.0373(9) -0.0052(8) -0.0052(7) 0.0024(8) S9 0.0471(9) 0.0702(11) 0.0413(9) -0.0022(8) -0.0107(7) -0.0016(8) S8 0.0471(9) 0.0678(11) 0.0343(8) -0.0061(8) -0.0042(7) 0.0081(8) S10 0.0463(9) 0.0665(11) 0.0386(9) -0.0056(8) -0.0073(7) 0.0026(8) S11 0.0516(9) 0.0706(11) 0.0345(8) -0.0055(8) 0.0023(7) -0.0137(8) S12 0.0612(10) 0.0638(11) 0.0392(9) -0.0073(8) -0.0028(8) -0.0022(9) S2 0.0557(10) 0.0803(13) 0.0439(10) -0.0086(9) -0.0152(8) 0.0125(10) S4 0.0530(9) 0.0629(11) 0.0360(9) 0.0013(8) -0.0018(7) -0.0005(8) S1 0.0541(10) 0.0805(13) 0.0418(9) -0.0064(9) -0.0113(8) 0.0124(10) S3 0.0522(9) 0.0659(11) 0.0367(9) 0.0047(8) 0.0015(7) -0.0001(8) S6 0.0579(10) 0.0855(13) 0.0344(9) 0.0024(9) 0.0045(8) 0.0240(10) S5 0.0708(11) 0.0540(10) 0.0371(9) 0.0006(7) -0.0062(8) 0.0049(9) Sn6 0.0461(2) 0.0570(3) 0.0337(2) -0.0031(2) -0.00113(18) -0.0049(2) Sn7 0.0444(2) 0.0655(3) 0.0341(2) -0.0004(2) -0.00286(19) -0.0075(2) Sn5 0.0467(2) 0.0600(3) 0.0316(2) -0.0036(2) -0.00048(18) 0.0016(2) Sn8 0.0444(2) 0.0565(3) 0.0415(2) -0.0046(2) -0.00947(19) -0.0017(2) Sn2 0.0517(3) 0.0794(3) 0.0373(2) -0.0085(2) -0.0053(2) 0.0195(2) Sn3 0.0494(2) 0.0618(3) 0.0341(2) 0.0035(2) 0.00192(19) 0.0115(2) Sn1 0.0589(3) 0.0557(3) 0.0446(3) -0.0058(2) -0.0162(2) 0.0120(2) Sn4 0.0514(2) 0.0529(3) 0.0323(2) 0.0005(2) 0.00069(19) 0.0026(2) Fe3 0.0433(5) 0.0606(6) 0.0396(5) 0.0040(4) -0.0072(4) -0.0052(4) Fe4 0.0461(5) 0.0664(6) 0.0471(6) -0.0009(5) -0.0003(4) 0.0000(5) Fe1 0.0486(5) 0.0624(6) 0.0515(6) -0.0014(5) 0.0030(5) 0.0086(5) Fe2 0.0579(6) 0.0655(6) 0.0385(5) -0.0062(5) -0.0079(5) 0.0095(5) N12 0.050(3) 0.055(3) 0.037(3) -0.002(3) -0.007(2) -0.005(3) N11 0.053(3) 0.069(4) 0.047(3) -0.006(3) -0.008(3) 0.000(3) N9 0.049(3) 0.069(4) 0.056(4) -0.006(3) -0.020(3) 0.006(3) N10 0.044(3) 0.062(4) 0.059(4) -0.007(3) -0.018(3) 0.000(3) N14 0.048(3) 0.072(4) 0.038(3) 0.001(3) -0.005(2) 0.004(3) N13 0.052(3) 0.069(4) 0.040(3) -0.001(3) -0.003(3) -0.003(3) N15 0.061(4) 0.080(4) 0.039(3) -0.009(3) 0.006(3) 0.007(3) N16 0.047(3) 0.087(5) 0.031(3) -0.005(3) 0.001(2) -0.003(3) N7 0.061(4) 0.090(5) 0.052(4) -0.006(4) -0.007(3) 0.019(4) N8 0.065(4) 0.092(5) 0.039(3) 0.000(3) 0.007(3) 0.020(4) N6 0.057(3) 0.059(4) 0.040(3) -0.002(3) -0.008(3) 0.001(3) N5 0.051(3) 0.053(3) 0.037(3) -0.002(3) 0.000(2) -0.004(3) N3 0.055(3) 0.072(4) 0.040(3) 0.005(3) -0.007(3) 0.005(3) N4 0.060(4) 0.080(5) 0.041(3) 0.004(3) -0.001(3) 0.013(3) N2 0.101(6) 0.052(4) 0.081(5) 0.006(4) -0.044(5) -0.010(4) N1 0.109(6) 0.054(4) 0.077(5) 0.003(4) -0.055(5) 0.006(4) C97 0.156(12) 0.083(7) 0.103(9) -0.015(7) 0.033(9) 0.002(8) Cl1 0.124(3) 0.153(3) 0.199(5) -0.057(3) 0.052(3) -0.030(3) Cl2 0.151(4) 0.104(2) 0.235(6) 0.022(3) 0.099(4) 0.004(2) C98 0.152(13) 0.093(8) 0.120(11) 0.005(8) -0.028(10) -0.014(9) Cl3 0.173(5) 0.199(5) 0.325(9) 0.154(6) -0.098(5) -0.068(4) Cl4 0.409(12) 0.128(4) 0.323(10) 0.044(5) -0.240(9) -0.079(5) C99 0.141(14) 0.166(16) 0.155(16) 0.013(13) 0.015(12) 0.035(12) Cl5 0.159(5) 0.125(4) 0.422(12) -0.083(5) -0.062(6) -0.010(3) Cl6 0.54(2) 0.168(7) 0.61(3) 0.004(11) 0.21(2) 0.053(11) C100 0.57(8) 0.29(4) 0.30(4) 0.25(3) 0.13(4) 0.22(4) Cl7 0.280(10) 0.457(15) 0.265(9) -0.237(11) -0.055(8) 0.161(11) Cl8 0.418(19) 0.56(3) 0.55(2) -0.07(2) 0.265(19) -0.234(19) C101 0.128(14) 0.23(2) 0.49(5) -0.11(3) -0.09(2) -0.035(15) Cl9 0.402(16) 0.67(3) 0.308(13) 0.220(15) -0.104(11) -0.367(18) Cl10 0.77(3) 0.317(14) 0.44(2) 0.184(14) 0.35(2) 0.220(19) C102 0.21(3) 0.156(18) 0.36(4) -0.12(2) 0.08(3) 0.005(18) Cl12 0.219(7) 0.207(7) 0.497(17) 0.165(9) -0.130(9) -0.030(6) ClA 0.100(5) 0.108(5) 0.155(8) -0.013(4) 0.025(4) -0.014(4) Cl11 0.60(4) 0.182(12) 0.124(9) 0.043(8) 0.050(15) 0.004(18) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.495(12) . ? C1 C3 1.500(12) . ? C1 C4 1.530(11) . ? C1 Sn6 2.178(8) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C5 1.501(12) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 N12 1.282(10) . ? C5 C6 1.482(11) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 N11 1.272(10) . ? C7 C8 1.433(11) . ? C7 H7 0.9500 . ? C8 C9 1.434(10) . ? C8 C12 1.440(11) . ? C8 Fe3 2.046(8) . ? C9 C10 1.442(12) . ? C9 Fe3 2.037(8) . ? C9 H9 0.9500 . ? C10 C11 1.438(11) . ? C10 Fe3 2.052(7) . ? C10 H10 0.9500 . ? C11 C12 1.400(11) . ? C11 Fe3 2.037(8) . ? C11 H11 0.9500 . ? C12 Fe3 2.029(7) . ? C12 H12 0.9500 . ? C13 C14 1.419(12) . ? C13 C17 1.447(11) . ? C13 Fe3 2.050(9) . ? C13 H13 0.9500 . ? C14 C15 1.398(12) . ? C14 Fe3 2.057(9) . ? C14 H14 0.9500 . ? C15 C16 1.428(10) . ? C15 Fe3 2.057(8) . ? C15 H15 0.9500 . ? C16 C17 1.443(11) . ? C16 Fe3 2.036(8) . ? C16 H16 0.9500 . ? C17 C18 1.436(10) . ? C17 Fe3 2.064(7) . ? C18 N9 1.282(10) . ? C18 H18 0.9500 . ? C19 N10 1.283(9) . ? C19 C20 1.483(11) . ? C19 C21 1.504(10) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.502(12) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C24 1.529(11) . ? C22 C23 1.533(13) . ? C22 Sn8 2.187(7) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.510(10) . ? C25 C27 1.514(12) . ? C25 C28 1.552(10) . ? C25 Sn5 2.174(7) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.484(11) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 N14 1.279(9) . ? C29 C30 1.492(11) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 N13 1.256(9) . ? C31 C32 1.456(10) . ? C31 H31 0.9500 . ? C32 C36 1.414(11) . ? C32 C33 1.429(11) . ? C32 Fe4 2.050(8) . ? C33 C34 1.399(12) . ? C33 Fe4 2.050(8) . ? C33 H33 0.9500 . ? C34 C35 1.450(12) . ? C34 Fe4 2.063(8) . ? C34 H34 0.9500 . ? C35 C36 1.407(11) . ? C35 Fe4 2.060(8) . ? C35 H35 0.9500 . ? C36 Fe4 2.047(8) . ? C36 H36 0.9500 . ? C37 C38 1.368(12) . ? C37 C41 1.425(12) . ? C37 Fe4 2.033(8) . ? C37 H37 0.9500 . ? C38 C39 1.453(12) . ? C38 Fe4 2.052(8) . ? C38 H38 0.9500 . ? C39 C40 1.387(12) . ? C39 Fe4 2.061(9) . ? C39 H39 0.9500 . ? C40 C41 1.448(11) . ? C40 Fe4 2.036(8) . ? C40 H40 0.9500 . ? C41 C42 1.451(12) . ? C41 Fe4 2.032(8) . ? C42 N15 1.297(10) . ? C42 H42 0.9500 . ? C43 N16 1.275(10) . ? C43 C44 1.458(11) . ? C43 C45 1.531(11) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.524(12) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C48 1.519(12) . ? C46 C47 1.521(11) . ? C46 Sn7 2.207(7) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C52 1.486(14) . ? C49 C51 1.524(13) . ? C49 C50 1.534(12) . ? C49 Sn2 2.188(8) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C53 1.497(13) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 N7 1.299(10) . ? C53 C54 1.495(13) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 N8 1.280(10) . ? C55 C56 1.437(12) . ? C55 H55 0.9500 . ? C56 C60 1.409(12) . ? C56 C57 1.418(11) . ? C56 Fe1 2.056(8) . ? C57 C58 1.466(14) . ? C57 Fe1 2.047(8) . ? C57 H57 0.9500 . ? C58 C59 1.393(12) . ? C58 Fe1 2.034(9) . ? C58 H58 0.9500 . ? C59 C60 1.405(12) . ? C59 Fe1 2.037(9) . ? C59 H59 0.9500 . ? C60 Fe1 2.041(8) . ? C60 H60 0.9500 . ? C61 C62 1.393(12) . ? C61 C65 1.420(11) . ? C61 Fe1 2.033(8) . ? C61 H61 0.9500 . ? C62 C63 1.430(12) . ? C62 Fe1 2.035(8) . ? C62 H62 0.9500 . ? C63 C64 1.422(11) . ? C63 Fe1 2.023(8) . ? C63 H63 0.9500 . ? C64 C65 1.396(11) . ? C64 Fe1 2.041(8) . ? C64 H64 0.9500 . ? C65 C66 1.476(11) . ? C65 Fe1 2.036(8) . ? C66 N6 1.274(9) . ? C66 H66 0.9500 . ? C67 N5 1.307(9) . ? C67 C68 1.477(11) . ? C67 C69 1.498(11) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C70 1.508(12) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.516(12) . ? C70 C72 1.532(11) . ? C70 Sn4 2.198(8) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C76 1.522(12) . ? C73 C74 1.539(13) . ? C73 C75 1.544(11) . ? C73 Sn3 2.166(8) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 C77 1.544(13) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 N3 1.260(10) . ? C77 C78 1.477(11) . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 N4 1.296(10) . ? C79 C80 1.409(12) . ? C79 H79 0.9500 . ? C80 C81 1.425(11) . ? C80 C84 1.452(12) . ? C80 Fe2 2.033(8) . ? C81 C82 1.387(14) . ? C81 Fe2 2.021(8) . ? C81 H81 0.9500 . ? C82 C83 1.416(12) . ? C82 Fe2 2.021(9) . ? C82 H82 0.9500 . ? C83 C84 1.364(13) . ? C83 Fe2 2.042(9) . ? C83 H83 0.9500 . ? C84 Fe2 2.019(9) . ? C84 H84 0.9500 . ? C85 C89 1.398(11) . ? C85 C86 1.447(11) . ? C85 Fe2 2.018(7) . ? C85 H85 0.9500 . ? C86 C87 1.445(13) . ? C86 Fe2 2.061(9) . ? C86 H86 0.9500 . ? C87 C88 1.416(13) . ? C87 Fe2 2.034(10) . ? C87 H87 0.9500 . ? C88 C89 1.407(13) . ? C88 Fe2 2.023(10) . ? C88 H88 0.9500 . ? C89 C90 1.456(12) . ? C89 Fe2 2.021(8) . ? C90 N2 1.300(11) . ? C90 H90 0.9500 . ? C91 N1 1.282(11) . ? C91 C92 1.49(2) . ? C91 C93 1.537(15) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 C94 1.558(19) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 C95 1.504(14) . ? C94 C96 1.559(12) . ? C94 Sn1 2.176(9) . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? S7 Sn6 2.3891(18) . ? S7 Sn5 2.4983(17) . ? S9 Sn8 2.3846(17) . ? S9 Sn7 2.496(2) . ? S8 Sn5 2.3928(18) . ? S8 Sn6 2.4870(17) . ? S10 Sn7 2.3908(17) . ? S10 Sn8 2.4902(19) . ? S11 Sn7 2.4102(19) . ? S11 Sn6 2.4229(18) . ? S12 Sn8 2.406(2) . ? S12 Sn5 2.410(2) . ? S2 Sn1 2.3860(18) . ? S2 Sn2 2.491(2) . ? S4 Sn3 2.3848(19) . ? S4 Sn4 2.5071(18) . ? S1 Sn2 2.3921(19) . ? S1 Sn1 2.487(2) . ? S3 Sn4 2.3930(18) . ? S3 Sn3 2.4916(18) . ? S6 Sn3 2.4112(18) . ? S6 Sn2 2.415(2) . ? S5 Sn1 2.4074(19) . ? S5 Sn4 2.4082(19) . ? Sn6 N12 2.531(5) . ? Sn7 N16 2.488(6) . ? Sn5 N14 2.502(6) . ? Sn8 N10 2.507(6) . ? Sn2 N7 2.469(8) . ? Sn3 N3 2.547(6) . ? Sn1 N1 2.538(9) . ? Sn4 N5 2.483(6) . ? N12 N11 1.425(9) . ? N9 N10 1.430(8) . ? N14 N13 1.422(8) . ? N15 N16 1.409(9) . ? N7 N8 1.416(11) . ? N6 N5 1.385(8) . ? N3 N4 1.410(9) . ? N2 N1 1.386(11) . ? C97 Cl2 1.602(12) . ? C97 Cl1 1.710(11) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C98 Cl4 1.638(15) . ? C98 Cl3 1.681(14) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 Cl5 1.481(18) . ? C99 Cl6 1.62(2) . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C100 Cl8 1.568(17) . ? C100 Cl7 1.770(18) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 Cl10 1.550(15) . ? C101 Cl9 1.814(16) . ? C101 H10C 0.9900 . ? C101 H10D 0.9900 . ? C102 ClA 1.551(16) . ? C102 Cl12 1.678(15) . ? C102 Cl11 2.03(3) . ? C102 H10E 0.9900 . ? C102 H10F 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C3 111.8(7) . . ? C2 C1 C4 110.0(7) . . ? C3 C1 C4 109.7(7) . . ? C2 C1 Sn6 109.4(5) . . ? C3 C1 Sn6 106.5(6) . . ? C4 C1 Sn6 109.4(6) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 C4 C1 116.6(7) . . ? C5 C4 H4A 108.1 . . ? C1 C4 H4A 108.1 . . ? C5 C4 H4B 108.1 . . ? C1 C4 H4B 108.1 . . ? H4A C4 H4B 107.3 . . ? N12 C5 C6 125.5(8) . . ? N12 C5 C4 115.8(7) . . ? C6 C5 C4 118.5(8) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N11 C7 C8 121.4(7) . . ? N11 C7 H7 119.3 . . ? C8 C7 H7 119.3 . . ? C7 C8 C9 128.1(7) . . ? C7 C8 C12 125.0(6) . . ? C9 C8 C12 106.9(7) . . ? C7 C8 Fe3 125.7(5) . . ? C9 C8 Fe3 69.1(5) . . ? C12 C8 Fe3 68.7(4) . . ? C8 C9 C10 108.1(7) . . ? C8 C9 Fe3 69.8(4) . . ? C10 C9 Fe3 69.9(4) . . ? C8 C9 H9 126.0 . . ? C10 C9 H9 126.0 . . ? Fe3 C9 H9 125.9 . . ? C11 C10 C9 107.4(7) . . ? C11 C10 Fe3 68.9(4) . . ? C9 C10 Fe3 68.8(4) . . ? C11 C10 H10 126.3 . . ? C9 C10 H10 126.3 . . ? Fe3 C10 H10 127.6 . . ? C12 C11 C10 108.3(7) . . ? C12 C11 Fe3 69.6(4) . . ? C10 C11 Fe3 70.0(4) . . ? C12 C11 H11 125.8 . . ? C10 C11 H11 125.8 . . ? Fe3 C11 H11 126.2 . . ? C11 C12 C8 109.4(7) . . ? C11 C12 Fe3 70.2(5) . . ? C8 C12 Fe3 70.0(4) . . ? C11 C12 H12 125.3 . . ? C8 C12 H12 125.3 . . ? Fe3 C12 H12 126.1 . . ? C14 C13 C17 107.3(7) . . ? C14 C13 Fe3 70.1(5) . . ? C17 C13 Fe3 69.9(4) . . ? C14 C13 H13 126.4 . . ? C17 C13 H13 126.4 . . ? Fe3 C13 H13 125.2 . . ? C15 C14 C13 110.3(7) . . ? C15 C14 Fe3 70.1(5) . . ? C13 C14 Fe3 69.5(5) . . ? C15 C14 H14 124.8 . . ? C13 C14 H14 124.8 . . ? Fe3 C14 H14 127.2 . . ? C14 C15 C16 107.2(7) . . ? C14 C15 Fe3 70.2(5) . . ? C16 C15 Fe3 68.8(4) . . ? C14 C15 H15 126.4 . . ? C16 C15 H15 126.4 . . ? Fe3 C15 H15 126.1 . . ? C15 C16 C17 108.8(7) . . ? C15 C16 Fe3 70.3(4) . . ? C17 C16 Fe3 70.4(4) . . ? C15 C16 H16 125.6 . . ? C17 C16 H16 125.6 . . ? Fe3 C16 H16 125.3 . . ? C18 C17 C16 124.4(7) . . ? C18 C17 C13 129.3(7) . . ? C16 C17 C13 106.3(6) . . ? C18 C17 Fe3 126.6(5) . . ? C16 C17 Fe3 68.4(4) . . ? C13 C17 Fe3 68.9(4) . . ? N9 C18 C17 118.7(7) . . ? N9 C18 H18 120.7 . . ? C17 C18 H18 120.7 . . ? N10 C19 C20 124.5(7) . . ? N10 C19 C21 116.7(7) . . ? C20 C19 C21 118.7(7) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C19 117.0(7) . . ? C22 C21 H21A 108.0 . . ? C19 C21 H21A 108.0 . . ? C22 C21 H21B 108.0 . . ? C19 C21 H21B 108.0 . . ? H21A C21 H21B 107.3 . . ? C21 C22 C24 111.9(7) . . ? C21 C22 C23 110.4(7) . . ? C24 C22 C23 110.9(7) . . ? C21 C22 Sn8 108.8(5) . . ? C24 C22 Sn8 107.2(6) . . ? C23 C22 Sn8 107.6(5) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 C27 112.3(7) . . ? C26 C25 C28 109.1(6) . . ? C27 C25 C28 111.9(7) . . ? C26 C25 Sn5 109.1(5) . . ? C27 C25 Sn5 107.5(5) . . ? C28 C25 Sn5 106.7(5) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 C25 116.0(6) . . ? C29 C28 H28A 108.3 . . ? C25 C28 H28A 108.3 . . ? C29 C28 H28B 108.3 . . ? C25 C28 H28B 108.3 . . ? H28A C28 H28B 107.4 . . ? N14 C29 C28 117.0(7) . . ? N14 C29 C30 124.3(7) . . ? C28 C29 C30 118.7(7) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N13 C31 C32 121.0(7) . . ? N13 C31 H31 119.5 . . ? C32 C31 H31 119.5 . . ? C36 C32 C33 106.5(7) . . ? C36 C32 C31 126.1(7) . . ? C33 C32 C31 127.3(7) . . ? C36 C32 Fe4 69.7(5) . . ? C33 C32 Fe4 69.6(5) . . ? C31 C32 Fe4 127.5(5) . . ? C34 C33 C32 109.9(8) . . ? C34 C33 Fe4 70.6(5) . . ? C32 C33 Fe4 69.6(4) . . ? C34 C33 H33 125.0 . . ? C32 C33 H33 125.0 . . ? Fe4 C33 H33 126.4 . . ? C33 C34 C35 106.6(8) . . ? C33 C34 Fe4 69.6(5) . . ? C35 C34 Fe4 69.3(5) . . ? C33 C34 H34 126.7 . . ? C35 C34 H34 126.7 . . ? Fe4 C34 H34 125.9 . . ? C36 C35 C34 107.8(8) . . ? C36 C35 Fe4 69.5(5) . . ? C34 C35 Fe4 69.5(5) . . ? C36 C35 H35 126.1 . . ? C34 C35 H35 126.1 . . ? Fe4 C35 H35 126.5 . . ? C35 C36 C32 109.2(7) . . ? C35 C36 Fe4 70.5(5) . . ? C32 C36 Fe4 69.9(5) . . ? C35 C36 H36 125.4 . . ? C32 C36 H36 125.4 . . ? Fe4 C36 H36 125.8 . . ? C38 C37 C41 109.4(7) . . ? C38 C37 Fe4 71.2(5) . . ? C41 C37 Fe4 69.5(5) . . ? C38 C37 H37 125.3 . . ? C41 C37 H37 125.3 . . ? Fe4 C37 H37 125.6 . . ? C37 C38 C39 108.0(8) . . ? C37 C38 Fe4 69.7(5) . . ? C39 C38 Fe4 69.7(5) . . ? C37 C38 H38 126.0 . . ? C39 C38 H38 126.0 . . ? Fe4 C38 H38 126.3 . . ? C40 C39 C38 108.0(7) . . ? C40 C39 Fe4 69.2(5) . . ? C38 C39 Fe4 69.0(5) . . ? C40 C39 H39 126.0 . . ? C38 C39 H39 126.0 . . ? Fe4 C39 H39 127.4 . . ? C39 C40 C41 107.8(8) . . ? C39 C40 Fe4 71.2(5) . . ? C41 C40 Fe4 69.0(5) . . ? C39 C40 H40 126.1 . . ? C41 C40 H40 126.1 . . ? Fe4 C40 H40 125.2 . . ? C37 C41 C40 106.7(8) . . ? C37 C41 C42 125.6(7) . . ? C40 C41 C42 127.7(8) . . ? C37 C41 Fe4 69.5(5) . . ? C40 C41 Fe4 69.3(5) . . ? C42 C41 Fe4 126.0(6) . . ? N15 C42 C41 121.1(8) . . ? N15 C42 H42 119.4 . . ? C41 C42 H42 119.4 . . ? N16 C43 C44 128.5(8) . . ? N16 C43 C45 114.5(7) . . ? C44 C43 C45 116.7(7) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C43 117.7(6) . . ? C46 C45 H45A 107.9 . . ? C43 C45 H45A 107.9 . . ? C46 C45 H45B 107.9 . . ? C43 C45 H45B 107.9 . . ? H45A C45 H45B 107.2 . . ? C48 C46 C45 112.2(7) . . ? C48 C46 C47 111.4(8) . . ? C45 C46 C47 110.9(6) . . ? C48 C46 Sn7 105.8(5) . . ? C45 C46 Sn7 107.3(5) . . ? C47 C46 Sn7 108.8(5) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C52 C49 C51 111.2(7) . . ? C52 C49 C50 111.6(8) . . ? C51 C49 C50 110.4(9) . . ? C52 C49 Sn2 108.9(6) . . ? C51 C49 Sn2 108.9(5) . . ? C50 C49 Sn2 105.7(5) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 C53 117.4(7) . . ? C49 C52 H52A 107.9 . . ? C53 C52 H52A 108.0 . . ? C49 C52 H52B 108.0 . . ? C53 C52 H52B 108.0 . . ? H52A C52 H52B 107.2 . . ? N7 C53 C54 123.6(9) . . ? N7 C53 C52 115.3(8) . . ? C54 C53 C52 121.0(7) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? N8 C55 C56 122.4(8) . . ? N8 C55 H55 118.8 . . ? C56 C55 H55 118.8 . . ? C60 C56 C57 106.2(8) . . ? C60 C56 C55 127.8(7) . . ? C57 C56 C55 126.0(8) . . ? C60 C56 Fe1 69.3(4) . . ? C57 C56 Fe1 69.4(5) . . ? C55 C56 Fe1 126.0(6) . . ? C56 C57 C58 108.7(8) . . ? C56 C57 Fe1 70.1(5) . . ? C58 C57 Fe1 68.5(5) . . ? C56 C57 H57 125.7 . . ? C58 C57 H57 125.7 . . ? Fe1 C57 H57 127.3 . . ? C59 C58 C57 105.9(8) . . ? C59 C58 Fe1 70.1(5) . . ? C57 C58 Fe1 69.4(5) . . ? C59 C58 H58 127.0 . . ? C57 C58 H58 127.0 . . ? Fe1 C58 H58 125.1 . . ? C58 C59 C60 109.3(8) . . ? C58 C59 Fe1 69.9(5) . . ? C60 C59 Fe1 70.0(5) . . ? C58 C59 H59 125.4 . . ? C60 C59 H59 125.4 . . ? Fe1 C59 H59 126.3 . . ? C59 C60 C56 109.9(7) . . ? C59 C60 Fe1 69.7(5) . . ? C56 C60 Fe1 70.4(5) . . ? C59 C60 H60 125.1 . . ? C56 C60 H60 125.1 . . ? Fe1 C60 H60 126.4 . . ? C62 C61 C65 108.6(7) . . ? C62 C61 Fe1 70.1(5) . . ? C65 C61 Fe1 69.7(5) . . ? C62 C61 H61 125.7 . . ? C65 C61 H61 125.7 . . ? Fe1 C61 H61 126.1 . . ? C61 C62 C63 107.3(7) . . ? C61 C62 Fe1 69.9(5) . . ? C63 C62 Fe1 68.9(5) . . ? C61 C62 H62 126.3 . . ? C63 C62 H62 126.3 . . ? Fe1 C62 H62 126.5 . . ? C64 C63 C62 108.1(8) . . ? C64 C63 Fe1 70.2(5) . . ? C62 C63 Fe1 69.8(5) . . ? C64 C63 H63 126.0 . . ? C62 C63 H63 126.0 . . ? Fe1 C63 H63 125.6 . . ? C65 C64 C63 107.4(7) . . ? C65 C64 Fe1 69.8(5) . . ? C63 C64 Fe1 68.8(5) . . ? C65 C64 H64 126.3 . . ? C63 C64 H64 126.3 . . ? Fe1 C64 H64 126.7 . . ? C64 C65 C61 108.6(7) . . ? C64 C65 C66 127.4(7) . . ? C61 C65 C66 124.0(7) . . ? C64 C65 Fe1 70.2(5) . . ? C61 C65 Fe1 69.5(5) . . ? C66 C65 Fe1 126.1(5) . . ? N6 C66 C65 119.1(7) . . ? N6 C66 H66 120.5 . . ? C65 C66 H66 120.5 . . ? N5 C67 C68 124.6(8) . . ? N5 C67 C69 117.6(7) . . ? C68 C67 C69 117.7(7) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 C70 117.5(7) . . ? C67 C69 H69A 107.9 . . ? C70 C69 H69A 107.9 . . ? C67 C69 H69B 107.9 . . ? C70 C69 H69B 107.9 . . ? H69A C69 H69B 107.2 . . ? C69 C70 C71 112.6(8) . . ? C69 C70 C72 111.0(6) . . ? C71 C70 C72 111.7(7) . . ? C69 C70 Sn4 107.8(5) . . ? C71 C70 Sn4 106.2(5) . . ? C72 C70 Sn4 107.2(5) . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C76 C73 C74 110.1(7) . . ? C76 C73 C75 109.5(7) . . ? C74 C73 C75 111.2(8) . . ? C76 C73 Sn3 109.5(6) . . ? C74 C73 Sn3 109.4(5) . . ? C75 C73 Sn3 107.1(5) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C73 C75 H75A 109.5 . . ? C73 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C73 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C73 C76 C77 116.1(7) . . ? C73 C76 H76A 108.3 . . ? C77 C76 H76A 108.3 . . ? C73 C76 H76B 108.3 . . ? C77 C76 H76B 108.3 . . ? H76A C76 H76B 107.4 . . ? N3 C77 C78 126.4(9) . . ? N3 C77 C76 116.1(7) . . ? C78 C77 C76 117.5(8) . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? N4 C79 C80 122.0(7) . . ? N4 C79 H79 119.0 . . ? C80 C79 H79 119.0 . . ? C79 C80 C81 130.9(8) . . ? C79 C80 C84 124.3(7) . . ? C81 C80 C84 104.8(8) . . ? C79 C80 Fe2 127.0(5) . . ? C81 C80 Fe2 69.0(5) . . ? C84 C80 Fe2 68.5(5) . . ? C82 C81 C80 109.9(8) . . ? C82 C81 Fe2 69.9(5) . . ? C80 C81 Fe2 69.9(4) . . ? C82 C81 H81 125.0 . . ? C80 C81 H81 125.0 . . ? Fe2 C81 H81 126.7 . . ? C81 C82 C83 107.2(8) . . ? C81 C82 Fe2 69.9(5) . . ? C83 C82 Fe2 70.4(5) . . ? C81 C82 H82 126.4 . . ? C83 C82 H82 126.4 . . ? Fe2 C82 H82 124.9 . . ? C84 C83 C82 109.3(9) . . ? C84 C83 Fe2 69.4(5) . . ? C82 C83 Fe2 68.8(5) . . ? C84 C83 H83 125.3 . . ? C82 C83 H83 125.3 . . ? Fe2 C83 H83 128.1 . . ? C83 C84 C80 108.8(7) . . ? C83 C84 Fe2 71.3(6) . . ? C80 C84 Fe2 69.5(4) . . ? C83 C84 H84 125.6 . . ? C80 C84 H84 125.6 . . ? Fe2 C84 H84 125.1 . . ? C89 C85 C86 109.0(7) . . ? C89 C85 Fe2 69.9(4) . . ? C86 C85 Fe2 70.8(4) . . ? C89 C85 H85 125.5 . . ? C86 C85 H85 125.5 . . ? Fe2 C85 H85 125.4 . . ? C87 C86 C85 105.5(8) . . ? C87 C86 Fe2 68.3(5) . . ? C85 C86 Fe2 67.6(4) . . ? C87 C86 H86 127.3 . . ? C85 C86 H86 127.3 . . ? Fe2 C86 H86 128.3 . . ? C88 C87 C86 108.4(9) . . ? C88 C87 Fe2 69.1(6) . . ? C86 C87 Fe2 70.4(5) . . ? C88 C87 H87 125.8 . . ? C86 C87 H87 125.8 . . ? Fe2 C87 H87 126.3 . . ? C89 C88 C87 108.4(9) . . ? C89 C88 Fe2 69.6(5) . . ? C87 C88 Fe2 70.0(5) . . ? C89 C88 H88 125.8 . . ? C87 C88 H88 125.8 . . ? Fe2 C88 H88 126.2 . . ? C85 C89 C88 108.7(8) . . ? C85 C89 C90 124.4(8) . . ? C88 C89 C90 126.9(8) . . ? C85 C89 Fe2 69.6(4) . . ? C88 C89 Fe2 69.7(5) . . ? C90 C89 Fe2 127.3(6) . . ? N2 C90 C89 122.2(8) . . ? N2 C90 H90 118.9 . . ? C89 C90 H90 118.9 . . ? N1 C91 C92 126.8(11) . . ? N1 C91 C93 115.4(10) . . ? C92 C91 C93 117.7(9) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C91 C93 C94 114.8(9) . . ? C91 C93 H93A 108.6 . . ? C94 C93 H93A 108.6 . . ? C91 C93 H93B 108.6 . . ? C94 C93 H93B 108.6 . . ? H93A C93 H93B 107.5 . . ? C95 C94 C93 113.7(11) . . ? C95 C94 C96 110.0(10) . . ? C93 C94 C96 110.6(8) . . ? C95 C94 Sn1 108.6(7) . . ? C93 C94 Sn1 107.4(7) . . ? C96 C94 Sn1 106.2(6) . . ? C94 C95 H95A 109.5 . . ? C94 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C94 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C94 C96 H96A 109.5 . . ? C94 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C94 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? Sn6 S7 Sn5 88.92(6) . . ? Sn8 S9 Sn7 88.79(6) . . ? Sn5 S8 Sn6 89.10(6) . . ? Sn7 S10 Sn8 88.79(6) . . ? Sn7 S11 Sn6 109.00(7) . . ? Sn8 S12 Sn5 107.90(7) . . ? Sn1 S2 Sn2 88.89(7) . . ? Sn3 S4 Sn4 88.57(6) . . ? Sn2 S1 Sn1 88.84(7) . . ? Sn4 S3 Sn3 88.75(6) . . ? Sn3 S6 Sn2 109.74(7) . . ? Sn1 S5 Sn4 108.46(7) . . ? C1 Sn6 S7 121.6(2) . . ? C1 Sn6 S11 107.3(2) . . ? S7 Sn6 S11 125.32(7) . . ? C1 Sn6 S8 101.2(2) . . ? S7 Sn6 S8 91.10(6) . . ? S11 Sn6 S8 102.79(6) . . ? C1 Sn6 N12 73.2(3) . . ? S7 Sn6 N12 85.71(14) . . ? S11 Sn6 N12 86.23(14) . . ? S8 Sn6 N12 170.59(14) . . ? C46 Sn7 S10 121.4(2) . . ? C46 Sn7 S11 108.9(2) . . ? S10 Sn7 S11 124.69(7) . . ? C46 Sn7 N16 74.2(3) . . ? S10 Sn7 N16 85.37(14) . . ? S11 Sn7 N16 87.37(16) . . ? C46 Sn7 S9 100.2(2) . . ? S10 Sn7 S9 91.03(6) . . ? S11 Sn7 S9 102.02(7) . . ? N16 Sn7 S9 170.34(16) . . ? C25 Sn5 S8 123.6(2) . . ? C25 Sn5 S12 104.6(2) . . ? S8 Sn5 S12 125.79(7) . . ? C25 Sn5 S7 101.9(2) . . ? S8 Sn5 S7 90.74(6) . . ? S12 Sn5 S7 103.07(7) . . ? C25 Sn5 N14 74.6(2) . . ? S8 Sn5 N14 83.18(15) . . ? S12 Sn5 N14 87.62(16) . . ? S7 Sn5 N14 169.30(16) . . ? C22 Sn8 S9 123.6(2) . . ? C22 Sn8 S12 104.1(2) . . ? S9 Sn8 S12 125.95(7) . . ? C22 Sn8 S10 101.9(2) . . ? S9 Sn8 S10 91.33(6) . . ? S12 Sn8 S10 103.07(7) . . ? C22 Sn8 N10 74.0(2) . . ? S9 Sn8 N10 83.71(14) . . ? S12 Sn8 N10 86.84(16) . . ? S10 Sn8 N10 170.01(16) . . ? C49 Sn2 S1 122.5(2) . . ? C49 Sn2 S6 107.4(2) . . ? S1 Sn2 S6 124.55(7) . . ? C49 Sn2 N7 73.6(3) . . ? S1 Sn2 N7 85.29(17) . . ? S6 Sn2 N7 87.08(18) . . ? C49 Sn2 S2 101.1(3) . . ? S1 Sn2 S2 90.93(7) . . ? S6 Sn2 S2 102.45(7) . . ? N7 Sn2 S2 170.24(18) . . ? C73 Sn3 S4 121.1(2) . . ? C73 Sn3 S6 108.8(2) . . ? S4 Sn3 S6 124.38(8) . . ? C73 Sn3 S3 100.3(2) . . ? S4 Sn3 S3 91.58(6) . . ? S6 Sn3 S3 102.83(6) . . ? C73 Sn3 N3 73.9(3) . . ? S4 Sn3 N3 85.55(15) . . ? S6 Sn3 N3 85.99(15) . . ? S3 Sn3 N3 170.76(15) . . ? C94 Sn1 S2 124.1(2) . . ? C94 Sn1 S5 102.0(3) . . ? S2 Sn1 S5 126.82(7) . . ? C94 Sn1 S1 104.1(3) . . ? S2 Sn1 S1 91.17(7) . . ? S5 Sn1 S1 102.82(7) . . ? C94 Sn1 N1 72.3(4) . . ? S2 Sn1 N1 84.36(16) . . ? S5 Sn1 N1 86.2(2) . . ? S1 Sn1 N1 170.9(2) . . ? C70 Sn4 S3 124.5(2) . . ? C70 Sn4 S5 104.1(2) . . ? S3 Sn4 S5 125.30(7) . . ? C70 Sn4 N5 75.4(3) . . ? S3 Sn4 N5 82.34(14) . . ? S5 Sn4 N5 87.71(15) . . ? C70 Sn4 S4 102.1(2) . . ? S3 Sn4 S4 91.01(6) . . ? S5 Sn4 S4 102.82(7) . . ? N5 Sn4 S4 169.46(14) . . ? C12 Fe3 C9 69.2(3) . . ? C12 Fe3 C16 128.0(3) . . ? C9 Fe3 C16 118.4(3) . . ? C12 Fe3 C11 40.3(3) . . ? C9 Fe3 C11 69.5(4) . . ? C16 Fe3 C11 165.1(3) . . ? C12 Fe3 C13 121.2(3) . . ? C9 Fe3 C13 161.5(3) . . ? C16 Fe3 C13 69.0(3) . . ? C11 Fe3 C13 107.7(4) . . ? C12 Fe3 C8 41.4(3) . . ? C9 Fe3 C8 41.1(3) . . ? C16 Fe3 C8 107.7(3) . . ? C11 Fe3 C8 69.1(3) . . ? C13 Fe3 C8 156.5(3) . . ? C12 Fe3 C10 68.6(3) . . ? C9 Fe3 C10 41.3(3) . . ? C16 Fe3 C10 152.7(3) . . ? C11 Fe3 C10 41.2(3) . . ? C13 Fe3 C10 124.7(3) . . ? C8 Fe3 C10 69.2(3) . . ? C12 Fe3 C15 164.5(3) . . ? C9 Fe3 C15 105.2(3) . . ? C16 Fe3 C15 40.8(3) . . ? C11 Fe3 C15 152.9(3) . . ? C13 Fe3 C15 68.5(3) . . ? C8 Fe3 C15 125.1(3) . . ? C10 Fe3 C15 117.3(3) . . ? C12 Fe3 C14 155.3(4) . . ? C9 Fe3 C14 124.0(3) . . ? C16 Fe3 C14 67.5(3) . . ? C11 Fe3 C14 120.1(4) . . ? C13 Fe3 C14 40.4(3) . . ? C8 Fe3 C14 161.6(3) . . ? C10 Fe3 C14 106.4(3) . . ? C15 Fe3 C14 39.7(4) . . ? C12 Fe3 C17 109.5(3) . . ? C9 Fe3 C17 154.7(3) . . ? C16 Fe3 C17 41.2(3) . . ? C11 Fe3 C17 126.9(3) . . ? C13 Fe3 C17 41.2(3) . . ? C8 Fe3 C17 120.9(3) . . ? C10 Fe3 C17 163.5(3) . . ? C15 Fe3 C17 69.1(3) . . ? C14 Fe3 C17 68.1(3) . . ? C41 Fe4 C37 41.1(3) . . ? C41 Fe4 C40 41.7(3) . . ? C37 Fe4 C40 69.0(3) . . ? C41 Fe4 C36 109.5(3) . . ? C37 Fe4 C36 130.9(3) . . ? C40 Fe4 C36 118.6(3) . . ? C41 Fe4 C32 121.2(3) . . ? C37 Fe4 C32 111.5(3) . . ? C40 Fe4 C32 154.2(3) . . ? C36 Fe4 C32 40.4(3) . . ? C41 Fe4 C33 156.0(3) . . ? C37 Fe4 C33 121.6(3) . . ? C40 Fe4 C33 161.5(3) . . ? C36 Fe4 C33 67.6(3) . . ? C32 Fe4 C33 40.8(3) . . ? C41 Fe4 C38 67.9(4) . . ? C37 Fe4 C38 39.1(3) . . ? C40 Fe4 C38 68.4(4) . . ? C36 Fe4 C38 167.2(3) . . ? C32 Fe4 C38 129.3(3) . . ? C33 Fe4 C38 109.4(4) . . ? C41 Fe4 C35 126.7(3) . . ? C37 Fe4 C35 166.5(3) . . ? C40 Fe4 C35 105.2(4) . . ? C36 Fe4 C35 40.1(3) . . ? C32 Fe4 C35 68.1(3) . . ? C33 Fe4 C35 67.5(3) . . ? C38 Fe4 C35 151.6(3) . . ? C41 Fe4 C34 163.5(3) . . ? C37 Fe4 C34 152.2(4) . . ? C40 Fe4 C34 123.7(4) . . ? C36 Fe4 C34 68.3(3) . . ? C32 Fe4 C34 68.5(3) . . ? C33 Fe4 C34 39.8(3) . . ? C38 Fe4 C34 117.9(4) . . ? C35 Fe4 C34 41.2(3) . . ? C41 Fe4 C39 68.1(3) . . ? C37 Fe4 C39 67.8(3) . . ? C40 Fe4 C39 39.6(3) . . ? C36 Fe4 C39 150.6(3) . . ? C32 Fe4 C39 166.1(3) . . ? C33 Fe4 C39 126.7(3) . . ? C38 Fe4 C39 41.4(3) . . ? C35 Fe4 C39 116.2(3) . . ? C34 Fe4 C39 105.3(4) . . ? C63 Fe1 C61 68.2(3) . . ? C63 Fe1 C58 104.1(4) . . ? C61 Fe1 C58 152.0(3) . . ? C63 Fe1 C65 68.1(3) . . ? C61 Fe1 C65 40.9(3) . . ? C58 Fe1 C65 163.1(4) . . ? C63 Fe1 C62 41.3(3) . . ? C61 Fe1 C62 40.0(3) . . ? C58 Fe1 C62 116.5(4) . . ? C65 Fe1 C62 68.3(3) . . ? C63 Fe1 C59 116.9(4) . . ? C61 Fe1 C59 167.6(3) . . ? C58 Fe1 C59 40.0(4) . . ? C65 Fe1 C59 128.7(3) . . ? C62 Fe1 C59 150.8(4) . . ? C63 Fe1 C64 41.0(3) . . ? C61 Fe1 C64 68.3(3) . . ? C58 Fe1 C64 124.4(4) . . ? C65 Fe1 C64 40.1(3) . . ? C62 Fe1 C64 69.0(3) . . ? C59 Fe1 C64 107.6(4) . . ? C63 Fe1 C60 152.4(4) . . ? C61 Fe1 C60 130.7(3) . . ? C58 Fe1 C60 68.1(4) . . ? C65 Fe1 C60 111.4(3) . . ? C62 Fe1 C60 166.2(3) . . ? C59 Fe1 C60 40.3(3) . . ? C64 Fe1 C60 120.3(3) . . ? C63 Fe1 C57 125.7(3) . . ? C61 Fe1 C57 119.3(3) . . ? C58 Fe1 C57 42.1(4) . . ? C65 Fe1 C57 154.6(3) . . ? C62 Fe1 C57 106.8(4) . . ? C59 Fe1 C57 68.0(4) . . ? C64 Fe1 C57 163.7(4) . . ? C60 Fe1 C57 67.2(3) . . ? C63 Fe1 C56 164.2(3) . . ? C61 Fe1 C56 109.8(3) . . ? C58 Fe1 C56 69.9(4) . . ? C65 Fe1 C56 121.5(3) . . ? C62 Fe1 C56 127.2(3) . . ? C59 Fe1 C56 68.5(4) . . ? C64 Fe1 C56 154.3(3) . . ? C60 Fe1 C56 40.2(3) . . ? C57 Fe1 C56 40.4(3) . . ? C85 Fe2 C89 40.5(3) . . ? C85 Fe2 C84 127.1(3) . . ? C89 Fe2 C84 109.6(3) . . ? C85 Fe2 C81 118.9(4) . . ? C89 Fe2 C81 154.6(4) . . ? C84 Fe2 C81 68.7(3) . . ? C85 Fe2 C82 152.8(3) . . ? C89 Fe2 C82 164.7(4) . . ? C84 Fe2 C82 68.3(3) . . ? C81 Fe2 C82 40.1(4) . . ? C85 Fe2 C88 68.7(4) . . ? C89 Fe2 C88 40.7(3) . . ? C84 Fe2 C88 121.1(4) . . ? C81 Fe2 C88 162.3(4) . . ? C82 Fe2 C88 126.3(4) . . ? C85 Fe2 C87 69.2(3) . . ? C89 Fe2 C87 68.8(4) . . ? C84 Fe2 C87 154.5(4) . . ? C81 Fe2 C87 124.1(4) . . ? C82 Fe2 C87 106.2(4) . . ? C88 Fe2 C87 40.9(4) . . ? C85 Fe2 C80 106.3(3) . . ? C89 Fe2 C80 120.2(3) . . ? C84 Fe2 C80 42.0(3) . . ? C81 Fe2 C80 41.2(3) . . ? C82 Fe2 C80 69.2(3) . . ? C88 Fe2 C80 155.8(3) . . ? C87 Fe2 C80 161.5(3) . . ? C85 Fe2 C83 164.3(3) . . ? C89 Fe2 C83 128.3(4) . . ? C84 Fe2 C83 39.3(4) . . ? C81 Fe2 C83 67.4(4) . . ? C82 Fe2 C83 40.8(3) . . ? C88 Fe2 C83 109.8(4) . . ? C87 Fe2 C83 120.5(4) . . ? C80 Fe2 C83 68.4(4) . . ? C85 Fe2 C86 41.5(3) . . ? C89 Fe2 C86 69.2(3) . . ? C84 Fe2 C86 163.8(4) . . ? C81 Fe2 C86 105.1(3) . . ? C82 Fe2 C86 117.2(3) . . ? C88 Fe2 C86 69.2(4) . . ? C87 Fe2 C86 41.3(4) . . ? C80 Fe2 C86 123.6(3) . . ? C83 Fe2 C86 153.7(3) . . ? C5 N12 N11 114.7(6) . . ? C5 N12 Sn6 111.9(5) . . ? N11 N12 Sn6 133.4(4) . . ? C7 N11 N12 112.4(6) . . ? C18 N9 N10 111.8(6) . . ? C19 N10 N9 115.5(6) . . ? C19 N10 Sn8 111.0(5) . . ? N9 N10 Sn8 133.5(5) . . ? C29 N14 N13 117.0(6) . . ? C29 N14 Sn5 110.6(5) . . ? N13 N14 Sn5 132.4(4) . . ? C31 N13 N14 114.2(6) . . ? C42 N15 N16 113.0(6) . . ? C43 N16 N15 113.2(6) . . ? C43 N16 Sn7 113.4(5) . . ? N15 N16 Sn7 133.4(4) . . ? C53 N7 N8 113.7(8) . . ? C53 N7 Sn2 112.2(7) . . ? N8 N7 Sn2 134.1(5) . . ? C55 N8 N7 112.5(7) . . ? C66 N6 N5 111.3(6) . . ? C67 N5 N6 115.3(6) . . ? C67 N5 Sn4 109.9(5) . . ? N6 N5 Sn4 134.7(4) . . ? C77 N3 N4 115.9(6) . . ? C77 N3 Sn3 111.4(6) . . ? N4 N3 Sn3 132.7(5) . . ? C79 N4 N3 114.4(7) . . ? C90 N2 N1 113.7(7) . . ? C91 N1 N2 113.9(9) . . ? C91 N1 Sn1 110.9(6) . . ? N2 N1 Sn1 134.3(5) . . ? Cl2 C97 Cl1 112.8(6) . . ? Cl2 C97 H97A 109.0 . . ? Cl1 C97 H97A 109.0 . . ? Cl2 C97 H97B 109.0 . . ? Cl1 C97 H97B 109.0 . . ? H97A C97 H97B 107.8 . . ? Cl4 C98 Cl3 111.0(8) . . ? Cl4 C98 H98A 109.4 . . ? Cl3 C98 H98A 109.4 . . ? Cl4 C98 H98B 109.4 . . ? Cl3 C98 H98B 109.4 . . ? H98A C98 H98B 108.0 . . ? Cl5 C99 Cl6 119.9(15) . . ? Cl5 C99 H99A 107.3 . . ? Cl6 C99 H99A 107.3 . . ? Cl5 C99 H99B 107.3 . . ? Cl6 C99 H99B 107.3 . . ? H99A C99 H99B 106.9 . . ? Cl8 C100 Cl7 107.7(13) . . ? Cl8 C100 H10A 110.2 . . ? Cl7 C100 H10A 110.1 . . ? Cl8 C100 H10B 110.2 . . ? Cl7 C100 H10B 110.1 . . ? H10A C100 H10B 108.5 . . ? Cl10 C101 Cl9 110.7(12) . . ? Cl10 C101 H10C 109.8 . . ? Cl9 C101 H10C 109.7 . . ? Cl10 C101 H10D 109.2 . . ? Cl9 C101 H10D 109.3 . . ? H10C C101 H10D 108.1 . . ? ClA C102 Cl12 114.1(11) . . ? ClA C102 Cl11 49.8(10) . . ? Cl12 C102 Cl11 87.8(11) . . ? ClA C102 H10E 108.7 . . ? Cl12 C102 H10E 108.7 . . ? Cl11 C102 H10E 158.0 . . ? ClA C102 H10F 108.7 . . ? Cl12 C102 H10F 108.7 . . ? Cl11 C102 H10F 79.4 . . ? H10E C102 H10F 107.6 . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 C1 C4 C5 162.0(8) . . . . ? C3 C1 C4 C5 -74.6(10) . . . . ? Sn6 C1 C4 C5 41.8(9) . . . . ? C1 C4 C5 N12 -28.3(11) . . . . ? C1 C4 C5 C6 156.0(8) . . . . ? N11 C7 C8 C9 -15.9(12) . . . . ? N11 C7 C8 C12 166.3(7) . . . . ? N11 C7 C8 Fe3 -106.2(8) . . . . ? C7 C8 C9 C10 -179.3(7) . . . . ? C12 C8 C9 C10 -1.2(9) . . . . ? Fe3 C8 C9 C10 -59.7(5) . . . . ? C7 C8 C9 Fe3 -119.7(8) . . . . ? C12 C8 C9 Fe3 58.5(5) . . . . ? C8 C9 C10 C11 1.4(9) . . . . ? Fe3 C9 C10 C11 -58.2(6) . . . . ? C8 C9 C10 Fe3 59.6(5) . . . . ? C9 C10 C11 C12 -1.0(9) . . . . ? Fe3 C10 C11 C12 -59.2(6) . . . . ? C9 C10 C11 Fe3 58.2(5) . . . . ? C10 C11 C12 C8 0.3(9) . . . . ? Fe3 C11 C12 C8 -59.2(5) . . . . ? C10 C11 C12 Fe3 59.4(6) . . . . ? C7 C8 C12 C11 178.8(7) . . . . ? C9 C8 C12 C11 0.6(9) . . . . ? Fe3 C8 C12 C11 59.3(6) . . . . ? C7 C8 C12 Fe3 119.5(7) . . . . ? C9 C8 C12 Fe3 -58.7(5) . . . . ? C17 C13 C14 C15 2.1(10) . . . . ? Fe3 C13 C14 C15 -58.3(6) . . . . ? C17 C13 C14 Fe3 60.3(6) . . . . ? C13 C14 C15 C16 -1.2(10) . . . . ? Fe3 C14 C15 C16 -59.1(6) . . . . ? C13 C14 C15 Fe3 57.9(6) . . . . ? C14 C15 C16 C17 -0.1(9) . . . . ? Fe3 C15 C16 C17 -60.1(5) . . . . ? C14 C15 C16 Fe3 60.0(6) . . . . ? C15 C16 C17 C18 -179.5(7) . . . . ? Fe3 C16 C17 C18 120.4(7) . . . . ? C15 C16 C17 C13 1.4(9) . . . . ? Fe3 C16 C17 C13 -58.7(5) . . . . ? C15 C16 C17 Fe3 60.1(5) . . . . ? C14 C13 C17 C18 178.9(7) . . . . ? Fe3 C13 C17 C18 -120.7(8) . . . . ? C14 C13 C17 C16 -2.1(9) . . . . ? Fe3 C13 C17 C16 58.4(5) . . . . ? C14 C13 C17 Fe3 -60.4(6) . . . . ? C16 C17 C18 N9 170.8(7) . . . . ? C13 C17 C18 N9 -10.4(12) . . . . ? Fe3 C17 C18 N9 -102.0(8) . . . . ? N10 C19 C21 C22 -29.1(12) . . . . ? C20 C19 C21 C22 154.6(8) . . . . ? C19 C21 C22 C24 159.1(8) . . . . ? C19 C21 C22 C23 -76.9(9) . . . . ? C19 C21 C22 Sn8 40.9(10) . . . . ? C26 C25 C28 C29 162.2(8) . . . . ? C27 C25 C28 C29 -73.0(9) . . . . ? Sn5 C25 C28 C29 44.4(9) . . . . ? C25 C28 C29 N14 -32.5(12) . . . . ? C25 C28 C29 C30 149.5(9) . . . . ? N13 C31 C32 C36 171.2(7) . . . . ? N13 C31 C32 C33 -5.8(12) . . . . ? N13 C31 C32 Fe4 -97.7(8) . . . . ? C36 C32 C33 C34 1.0(9) . . . . ? C31 C32 C33 C34 178.5(7) . . . . ? Fe4 C32 C33 C34 -59.2(6) . . . . ? C36 C32 C33 Fe4 60.2(5) . . . . ? C31 C32 C33 Fe4 -122.3(8) . . . . ? C32 C33 C34 C35 -1.1(9) . . . . ? Fe4 C33 C34 C35 -59.7(6) . . . . ? C32 C33 C34 Fe4 58.6(6) . . . . ? C33 C34 C35 C36 0.8(9) . . . . ? Fe4 C34 C35 C36 -59.1(6) . . . . ? C33 C34 C35 Fe4 60.0(6) . . . . ? C34 C35 C36 C32 -0.2(9) . . . . ? Fe4 C35 C36 C32 -59.4(6) . . . . ? C34 C35 C36 Fe4 59.2(6) . . . . ? C33 C32 C36 C35 -0.5(9) . . . . ? C31 C32 C36 C35 -178.0(7) . . . . ? Fe4 C32 C36 C35 59.7(6) . . . . ? C33 C32 C36 Fe4 -60.2(5) . . . . ? C31 C32 C36 Fe4 122.3(7) . . . . ? C41 C37 C38 C39 0.1(10) . . . . ? Fe4 C37 C38 C39 59.3(6) . . . . ? C41 C37 C38 Fe4 -59.2(6) . . . . ? C37 C38 C39 C40 -1.0(10) . . . . ? Fe4 C38 C39 C40 58.3(6) . . . . ? C37 C38 C39 Fe4 -59.3(6) . . . . ? C38 C39 C40 C41 1.4(10) . . . . ? Fe4 C39 C40 C41 59.6(6) . . . . ? C38 C39 C40 Fe4 -58.2(6) . . . . ? C38 C37 C41 C40 0.7(10) . . . . ? Fe4 C37 C41 C40 -59.5(6) . . . . ? C38 C37 C41 C42 -179.6(8) . . . . ? Fe4 C37 C41 C42 120.2(8) . . . . ? C38 C37 C41 Fe4 60.2(6) . . . . ? C39 C40 C41 C37 -1.3(10) . . . . ? Fe4 C40 C41 C37 59.7(6) . . . . ? C39 C40 C41 C42 179.0(8) . . . . ? Fe4 C40 C41 C42 -120.1(8) . . . . ? C39 C40 C41 Fe4 -61.0(6) . . . . ? C37 C41 C42 N15 168.2(8) . . . . ? C40 C41 C42 N15 -12.1(13) . . . . ? Fe4 C41 C42 N15 -102.6(8) . . . . ? N16 C43 C45 C46 -28.6(10) . . . . ? C44 C43 C45 C46 156.8(7) . . . . ? C43 C45 C46 C48 -74.7(9) . . . . ? C43 C45 C46 C47 159.9(7) . . . . ? C43 C45 C46 Sn7 41.1(8) . . . . ? C51 C49 C52 C53 -160.8(7) . . . . ? C50 C49 C52 C53 75.4(10) . . . . ? Sn2 C49 C52 C53 -40.9(9) . . . . ? C49 C52 C53 N7 26.9(11) . . . . ? C49 C52 C53 C54 -157.3(8) . . . . ? N8 C55 C56 C60 -166.2(8) . . . . ? N8 C55 C56 C57 13.6(13) . . . . ? N8 C55 C56 Fe1 103.1(8) . . . . ? C60 C56 C57 C58 -2.1(10) . . . . ? C55 C56 C57 C58 178.0(8) . . . . ? Fe1 C56 C57 C58 57.7(6) . . . . ? C60 C56 C57 Fe1 -59.9(6) . . . . ? C55 C56 C57 Fe1 120.2(8) . . . . ? C56 C57 C58 C59 2.2(10) . . . . ? Fe1 C57 C58 C59 61.0(6) . . . . ? C56 C57 C58 Fe1 -58.7(6) . . . . ? C57 C58 C59 C60 -1.4(10) . . . . ? Fe1 C58 C59 C60 59.1(6) . . . . ? C57 C58 C59 Fe1 -60.5(6) . . . . ? C58 C59 C60 C56 0.1(10) . . . . ? Fe1 C59 C60 C56 59.1(6) . . . . ? C58 C59 C60 Fe1 -59.0(7) . . . . ? C57 C56 C60 C59 1.3(10) . . . . ? C55 C56 C60 C59 -178.9(8) . . . . ? Fe1 C56 C60 C59 -58.7(6) . . . . ? C57 C56 C60 Fe1 60.0(6) . . . . ? C55 C56 C60 Fe1 -120.2(9) . . . . ? C65 C61 C62 C63 0.3(10) . . . . ? Fe1 C61 C62 C63 -58.9(6) . . . . ? C65 C61 C62 Fe1 59.3(6) . . . . ? C61 C62 C63 C64 -0.5(10) . . . . ? Fe1 C62 C63 C64 -60.0(6) . . . . ? C61 C62 C63 Fe1 59.5(6) . . . . ? C62 C63 C64 C65 0.5(10) . . . . ? Fe1 C63 C64 C65 -59.3(6) . . . . ? C62 C63 C64 Fe1 59.8(6) . . . . ? C63 C64 C65 C61 -0.3(9) . . . . ? Fe1 C64 C65 C61 -59.0(5) . . . . ? C63 C64 C65 C66 179.6(8) . . . . ? Fe1 C64 C65 C66 120.9(8) . . . . ? C63 C64 C65 Fe1 58.7(6) . . . . ? C62 C61 C65 C64 0.0(9) . . . . ? Fe1 C61 C65 C64 59.5(6) . . . . ? C62 C61 C65 C66 -179.9(7) . . . . ? Fe1 C61 C65 C66 -120.4(7) . . . . ? C62 C61 C65 Fe1 -59.5(6) . . . . ? C64 C65 C66 N6 8.5(12) . . . . ? C61 C65 C66 N6 -171.6(7) . . . . ? Fe1 C65 C66 N6 100.2(8) . . . . ? N5 C67 C69 C70 28.8(12) . . . . ? C68 C67 C69 C70 -154.0(8) . . . . ? C67 C69 C70 C71 77.4(10) . . . . ? C67 C69 C70 C72 -156.5(8) . . . . ? C67 C69 C70 Sn4 -39.3(9) . . . . ? C74 C73 C76 C77 -162.1(7) . . . . ? C75 C73 C76 C77 75.4(9) . . . . ? Sn3 C73 C76 C77 -41.8(8) . . . . ? C73 C76 C77 N3 30.0(11) . . . . ? C73 C76 C77 C78 -152.6(8) . . . . ? N4 C79 C80 C81 11.9(12) . . . . ? N4 C79 C80 C84 -167.2(7) . . . . ? N4 C79 C80 Fe2 105.2(8) . . . . ? C79 C80 C81 C82 180.0(8) . . . . ? C84 C80 C81 C82 -0.9(9) . . . . ? Fe2 C80 C81 C82 58.6(6) . . . . ? C79 C80 C81 Fe2 121.4(8) . . . . ? C84 C80 C81 Fe2 -59.5(5) . . . . ? C80 C81 C82 C83 2.3(10) . . . . ? Fe2 C81 C82 C83 60.9(6) . . . . ? C80 C81 C82 Fe2 -58.6(6) . . . . ? C81 C82 C83 C84 -3.0(11) . . . . ? Fe2 C82 C83 C84 57.6(7) . . . . ? C81 C82 C83 Fe2 -60.6(6) . . . . ? C82 C83 C84 C80 2.4(10) . . . . ? Fe2 C83 C84 C80 59.7(6) . . . . ? C82 C83 C84 Fe2 -57.2(7) . . . . ? C79 C80 C84 C83 178.3(7) . . . . ? C81 C80 C84 C83 -1.0(9) . . . . ? Fe2 C80 C84 C83 -60.8(7) . . . . ? C79 C80 C84 Fe2 -121.0(7) . . . . ? C81 C80 C84 Fe2 59.8(5) . . . . ? C89 C85 C86 C87 1.6(9) . . . . ? Fe2 C85 C86 C87 -58.1(6) . . . . ? C89 C85 C86 Fe2 59.7(5) . . . . ? C85 C86 C87 C88 -1.2(10) . . . . ? Fe2 C86 C87 C88 -58.9(7) . . . . ? C85 C86 C87 Fe2 57.6(5) . . . . ? C86 C87 C88 C89 0.4(11) . . . . ? Fe2 C87 C88 C89 -59.2(7) . . . . ? C86 C87 C88 Fe2 59.6(6) . . . . ? C86 C85 C89 C88 -1.3(9) . . . . ? Fe2 C85 C89 C88 58.9(6) . . . . ? C86 C85 C89 C90 177.7(7) . . . . ? Fe2 C85 C89 C90 -122.0(8) . . . . ? C86 C85 C89 Fe2 -60.3(5) . . . . ? C87 C88 C89 C85 0.6(10) . . . . ? Fe2 C88 C89 C85 -58.9(6) . . . . ? C87 C88 C89 C90 -178.5(8) . . . . ? Fe2 C88 C89 C90 122.1(8) . . . . ? C87 C88 C89 Fe2 59.4(7) . . . . ? C85 C89 C90 N2 -166.0(8) . . . . ? C88 C89 C90 N2 12.9(13) . . . . ? Fe2 C89 C90 N2 104.5(9) . . . . ? N1 C91 C93 C94 21.5(17) . . . . ? C92 C91 C93 C94 -158.8(16) . . . . ? C91 C93 C94 C95 73.7(12) . . . . ? C91 C93 C94 C96 -161.9(9) . . . . ? C91 C93 C94 Sn1 -46.4(11) . . . . ? C2 C1 Sn6 S7 137.9(5) . . . . ? C3 C1 Sn6 S7 16.9(6) . . . . ? C4 C1 Sn6 S7 -101.5(6) . . . . ? C2 C1 Sn6 S11 -67.7(6) . . . . ? C3 C1 Sn6 S11 171.3(5) . . . . ? C4 C1 Sn6 S11 52.8(6) . . . . ? C2 C1 Sn6 S8 39.6(6) . . . . ? C3 C1 Sn6 S8 -81.4(5) . . . . ? C4 C1 Sn6 S8 160.2(5) . . . . ? C2 C1 Sn6 N12 -148.2(6) . . . . ? C3 C1 Sn6 N12 90.8(6) . . . . ? C4 C1 Sn6 N12 -27.6(5) . . . . ? Sn5 S7 Sn6 C1 -106.7(3) . . . . ? Sn5 S7 Sn6 S11 103.75(7) . . . . ? Sn5 S7 Sn6 S8 -2.81(7) . . . . ? Sn5 S7 Sn6 N12 -173.95(14) . . . . ? Sn7 S11 Sn6 C1 163.4(2) . . . . ? Sn7 S11 Sn6 S7 -43.51(11) . . . . ? Sn7 S11 Sn6 S8 57.16(9) . . . . ? Sn7 S11 Sn6 N12 -125.54(15) . . . . ? Sn5 S8 Sn6 C1 125.4(2) . . . . ? Sn5 S8 Sn6 S7 2.94(7) . . . . ? Sn5 S8 Sn6 S11 -123.74(7) . . . . ? Sn5 S8 Sn6 N12 73.0(9) . . . . ? C48 C46 Sn7 S10 18.5(7) . . . . ? C45 C46 Sn7 S10 -101.5(5) . . . . ? C47 C46 Sn7 S10 138.4(5) . . . . ? C48 C46 Sn7 S11 174.4(5) . . . . ? C45 C46 Sn7 S11 54.4(5) . . . . ? C47 C46 Sn7 S11 -65.8(6) . . . . ? C48 C46 Sn7 N16 92.8(6) . . . . ? C45 C46 Sn7 N16 -27.2(5) . . . . ? C47 C46 Sn7 N16 -147.3(6) . . . . ? C48 C46 Sn7 S9 -79.1(6) . . . . ? C45 C46 Sn7 S9 161.0(5) . . . . ? C47 C46 Sn7 S9 40.8(6) . . . . ? Sn8 S10 Sn7 C46 -104.5(3) . . . . ? Sn8 S10 Sn7 S11 103.55(8) . . . . ? Sn8 S10 Sn7 N16 -172.89(16) . . . . ? Sn8 S10 Sn7 S9 -1.87(7) . . . . ? Sn6 S11 Sn7 C46 162.4(2) . . . . ? Sn6 S11 Sn7 S10 -42.77(11) . . . . ? Sn6 S11 Sn7 N16 -125.29(16) . . . . ? Sn6 S11 Sn7 S9 57.01(9) . . . . ? Sn8 S9 Sn7 C46 124.1(2) . . . . ? Sn8 S9 Sn7 S10 1.95(7) . . . . ? Sn8 S9 Sn7 S11 -123.91(6) . . . . ? Sn8 S9 Sn7 N16 69.9(8) . . . . ? C26 C25 Sn5 S8 143.0(5) . . . . ? C27 C25 Sn5 S8 20.9(6) . . . . ? C28 C25 Sn5 S8 -99.3(5) . . . . ? C26 C25 Sn5 S12 -63.0(5) . . . . ? C27 C25 Sn5 S12 174.9(5) . . . . ? C28 C25 Sn5 S12 54.7(5) . . . . ? C26 C25 Sn5 S7 44.0(6) . . . . ? C27 C25 Sn5 S7 -78.0(5) . . . . ? C28 C25 Sn5 S7 161.8(5) . . . . ? C26 C25 Sn5 N14 -146.4(6) . . . . ? C27 C25 Sn5 N14 91.6(6) . . . . ? C28 C25 Sn5 N14 -28.6(5) . . . . ? Sn6 S8 Sn5 C25 -107.6(2) . . . . ? Sn6 S8 Sn5 S12 103.93(8) . . . . ? Sn6 S8 Sn5 S7 -2.81(7) . . . . ? Sn6 S8 Sn5 N14 -173.98(16) . . . . ? Sn8 S12 Sn5 C25 163.6(2) . . . . ? Sn8 S12 Sn5 S8 -43.18(11) . . . . ? Sn8 S12 Sn5 S7 57.41(8) . . . . ? Sn8 S12 Sn5 N14 -123.02(15) . . . . ? Sn6 S7 Sn5 C25 127.6(2) . . . . ? Sn6 S7 Sn5 S8 2.92(7) . . . . ? Sn6 S7 Sn5 S12 -124.19(6) . . . . ? Sn6 S7 Sn5 N14 58.1(8) . . . . ? C21 C22 Sn8 S9 -97.8(6) . . . . ? C24 C22 Sn8 S9 141.0(5) . . . . ? C23 C22 Sn8 S9 21.7(6) . . . . ? C21 C22 Sn8 S12 55.6(6) . . . . ? C24 C22 Sn8 S12 -65.6(6) . . . . ? C23 C22 Sn8 S12 175.1(5) . . . . ? C21 C22 Sn8 S10 162.5(5) . . . . ? C24 C22 Sn8 S10 41.3(6) . . . . ? C23 C22 Sn8 S10 -78.0(5) . . . . ? C21 C22 Sn8 N10 -26.9(5) . . . . ? C24 C22 Sn8 N10 -148.1(7) . . . . ? C23 C22 Sn8 N10 92.6(6) . . . . ? Sn7 S9 Sn8 C22 -107.1(3) . . . . ? Sn7 S9 Sn8 S12 105.35(8) . . . . ? Sn7 S9 Sn8 S10 -1.87(7) . . . . ? Sn7 S9 Sn8 N10 -173.19(16) . . . . ? Sn5 S12 Sn8 C22 163.7(2) . . . . ? Sn5 S12 Sn8 S9 -43.81(11) . . . . ? Sn5 S12 Sn8 S10 57.59(8) . . . . ? Sn5 S12 Sn8 N10 -123.69(15) . . . . ? Sn7 S10 Sn8 C22 126.7(2) . . . . ? Sn7 S10 Sn8 S9 1.95(7) . . . . ? Sn7 S10 Sn8 S12 -125.50(6) . . . . ? Sn7 S10 Sn8 N10 61.9(8) . . . . ? C52 C49 Sn2 S1 101.0(5) . . . . ? C51 C49 Sn2 S1 -137.6(5) . . . . ? C50 C49 Sn2 S1 -19.0(8) . . . . ? C52 C49 Sn2 S6 -53.7(6) . . . . ? C51 C49 Sn2 S6 67.6(7) . . . . ? C50 C49 Sn2 S6 -173.8(6) . . . . ? C52 C49 Sn2 N7 27.8(5) . . . . ? C51 C49 Sn2 N7 149.1(7) . . . . ? C50 C49 Sn2 N7 -92.3(7) . . . . ? C52 C49 Sn2 S2 -160.7(5) . . . . ? C51 C49 Sn2 S2 -39.3(7) . . . . ? C50 C49 Sn2 S2 79.3(7) . . . . ? Sn1 S1 Sn2 C49 106.8(3) . . . . ? Sn1 S1 Sn2 S6 -102.83(9) . . . . ? Sn1 S1 Sn2 N7 174.00(18) . . . . ? Sn1 S1 Sn2 S2 3.00(7) . . . . ? Sn3 S6 Sn2 C49 -163.1(3) . . . . ? Sn3 S6 Sn2 S1 42.82(13) . . . . ? Sn3 S6 Sn2 N7 125.06(18) . . . . ? Sn3 S6 Sn2 S2 -57.09(10) . . . . ? Sn1 S2 Sn2 C49 -126.6(2) . . . . ? Sn1 S2 Sn2 S1 -3.13(7) . . . . ? Sn1 S2 Sn2 S6 122.63(7) . . . . ? Sn1 S2 Sn2 N7 -70.1(10) . . . . ? C76 C73 Sn3 S4 101.7(5) . . . . ? C74 C73 Sn3 S4 -137.6(5) . . . . ? C75 C73 Sn3 S4 -16.9(7) . . . . ? C76 C73 Sn3 S6 -52.7(6) . . . . ? C74 C73 Sn3 S6 68.1(6) . . . . ? C75 C73 Sn3 S6 -171.3(5) . . . . ? C76 C73 Sn3 S3 -160.1(5) . . . . ? C74 C73 Sn3 S3 -39.4(6) . . . . ? C75 C73 Sn3 S3 81.2(6) . . . . ? C76 C73 Sn3 N3 27.2(5) . . . . ? C74 C73 Sn3 N3 148.0(6) . . . . ? C75 C73 Sn3 N3 -91.4(6) . . . . ? Sn4 S4 Sn3 C73 105.2(3) . . . . ? Sn4 S4 Sn3 S6 -104.50(7) . . . . ? Sn4 S4 Sn3 S3 2.24(6) . . . . ? Sn4 S4 Sn3 N3 173.44(16) . . . . ? Sn2 S6 Sn3 C73 -163.3(3) . . . . ? Sn2 S6 Sn3 S4 43.36(12) . . . . ? Sn2 S6 Sn3 S3 -57.60(10) . . . . ? Sn2 S6 Sn3 N3 125.18(18) . . . . ? Sn4 S3 Sn3 C73 -124.3(2) . . . . ? Sn4 S3 Sn3 S4 -2.34(7) . . . . ? Sn4 S3 Sn3 S6 123.50(7) . . . . ? Sn4 S3 Sn3 N3 -74.1(10) . . . . ? C95 C94 Sn1 S2 -17.7(11) . . . . ? C93 C94 Sn1 S2 105.7(6) . . . . ? C96 C94 Sn1 S2 -136.0(6) . . . . ? C95 C94 Sn1 S5 -169.7(9) . . . . ? C93 C94 Sn1 S5 -46.4(6) . . . . ? C96 C94 Sn1 S5 72.0(7) . . . . ? C95 C94 Sn1 S1 83.6(10) . . . . ? C93 C94 Sn1 S1 -153.1(5) . . . . ? C96 C94 Sn1 S1 -34.7(8) . . . . ? C95 C94 Sn1 N1 -87.7(10) . . . . ? C93 C94 Sn1 N1 35.6(6) . . . . ? C96 C94 Sn1 N1 154.0(8) . . . . ? Sn2 S2 Sn1 C94 111.0(4) . . . . ? Sn2 S2 Sn1 S5 -104.00(8) . . . . ? Sn2 S2 Sn1 S1 3.01(7) . . . . ? Sn2 S2 Sn1 N1 175.10(19) . . . . ? Sn4 S5 Sn1 C94 -166.4(3) . . . . ? Sn4 S5 Sn1 S2 42.60(12) . . . . ? Sn4 S5 Sn1 S1 -58.74(9) . . . . ? Sn4 S5 Sn1 N1 122.62(16) . . . . ? Sn2 S1 Sn1 C94 -128.8(3) . . . . ? Sn2 S1 Sn1 S2 -3.14(7) . . . . ? Sn2 S1 Sn1 S5 125.13(7) . . . . ? Sn2 S1 Sn1 N1 -63.5(10) . . . . ? C69 C70 Sn4 S3 95.7(6) . . . . ? C71 C70 Sn4 S3 -25.2(7) . . . . ? C72 C70 Sn4 S3 -144.7(4) . . . . ? C69 C70 Sn4 S5 -57.9(6) . . . . ? C71 C70 Sn4 S5 -178.8(6) . . . . ? C72 C70 Sn4 S5 61.7(5) . . . . ? C69 C70 Sn4 N5 25.9(5) . . . . ? C71 C70 Sn4 N5 -95.0(6) . . . . ? C72 C70 Sn4 N5 145.5(6) . . . . ? C69 C70 Sn4 S4 -164.6(5) . . . . ? C71 C70 Sn4 S4 74.5(6) . . . . ? C72 C70 Sn4 S4 -45.0(5) . . . . ? Sn3 S3 Sn4 C70 107.6(3) . . . . ? Sn3 S3 Sn4 S5 -104.29(7) . . . . ? Sn3 S3 Sn4 N5 174.02(14) . . . . ? Sn3 S3 Sn4 S4 2.23(6) . . . . ? Sn1 S5 Sn4 C70 -162.1(2) . . . . ? Sn1 S5 Sn4 S3 44.58(11) . . . . ? Sn1 S5 Sn4 N5 123.52(15) . . . . ? Sn1 S5 Sn4 S4 -55.98(9) . . . . ? Sn3 S4 Sn4 C70 -128.0(2) . . . . ? Sn3 S4 Sn4 S3 -2.33(7) . . . . ? Sn3 S4 Sn4 S5 124.31(7) . . . . ? Sn3 S4 Sn4 N5 -53.0(8) . . . . ? C11 C12 Fe3 C9 -82.4(5) . . . . ? C8 C12 Fe3 C9 38.0(4) . . . . ? C11 C12 Fe3 C16 167.1(5) . . . . ? C8 C12 Fe3 C16 -72.4(5) . . . . ? C8 C12 Fe3 C11 120.4(6) . . . . ? C11 C12 Fe3 C13 80.5(6) . . . . ? C8 C12 Fe3 C13 -159.0(4) . . . . ? C11 C12 Fe3 C8 -120.4(6) . . . . ? C11 C12 Fe3 C10 -38.0(5) . . . . ? C8 C12 Fe3 C10 82.5(5) . . . . ? C11 C12 Fe3 C15 -153.7(10) . . . . ? C8 C12 Fe3 C15 -33.2(13) . . . . ? C11 C12 Fe3 C14 44.8(9) . . . . ? C8 C12 Fe3 C14 165.2(6) . . . . ? C11 C12 Fe3 C17 124.6(5) . . . . ? C8 C12 Fe3 C17 -115.0(4) . . . . ? C8 C9 Fe3 C12 -38.3(5) . . . . ? C10 C9 Fe3 C12 80.9(5) . . . . ? C8 C9 Fe3 C16 84.7(5) . . . . ? C10 C9 Fe3 C16 -156.2(5) . . . . ? C8 C9 Fe3 C11 -81.4(5) . . . . ? C10 C9 Fe3 C11 37.7(5) . . . . ? C8 C9 Fe3 C13 -166.0(10) . . . . ? C10 C9 Fe3 C13 -46.9(13) . . . . ? C10 C9 Fe3 C8 119.1(7) . . . . ? C8 C9 Fe3 C10 -119.1(7) . . . . ? C8 C9 Fe3 C15 126.5(5) . . . . ? C10 C9 Fe3 C15 -114.3(5) . . . . ? C8 C9 Fe3 C14 165.4(5) . . . . ? C10 C9 Fe3 C14 -75.4(6) . . . . ? C8 C9 Fe3 C17 53.5(9) . . . . ? C10 C9 Fe3 C17 172.7(6) . . . . ? C15 C16 Fe3 C12 165.0(5) . . . . ? C17 C16 Fe3 C12 -75.5(6) . . . . ? C15 C16 Fe3 C9 80.2(6) . . . . ? C17 C16 Fe3 C9 -160.4(4) . . . . ? C15 C16 Fe3 C11 -160.9(13) . . . . ? C17 C16 Fe3 C11 -41.5(16) . . . . ? C15 C16 Fe3 C13 -81.1(5) . . . . ? C17 C16 Fe3 C13 38.3(4) . . . . ? C15 C16 Fe3 C8 123.6(5) . . . . ? C17 C16 Fe3 C8 -117.0(4) . . . . ? C15 C16 Fe3 C10 44.6(9) . . . . ? C17 C16 Fe3 C10 164.0(6) . . . . ? C17 C16 Fe3 C15 119.4(7) . . . . ? C15 C16 Fe3 C14 -37.5(5) . . . . ? C17 C16 Fe3 C14 82.0(5) . . . . ? C15 C16 Fe3 C17 -119.4(7) . . . . ? C10 C11 Fe3 C12 -119.5(7) . . . . ? C12 C11 Fe3 C9 81.7(5) . . . . ? C10 C11 Fe3 C9 -37.8(5) . . . . ? C12 C11 Fe3 C16 -43.0(16) . . . . ? C10 C11 Fe3 C16 -162.5(12) . . . . ? C12 C11 Fe3 C13 -117.7(5) . . . . ? C10 C11 Fe3 C13 122.8(5) . . . . ? C12 C11 Fe3 C8 37.6(5) . . . . ? C10 C11 Fe3 C8 -81.9(5) . . . . ? C12 C11 Fe3 C10 119.5(7) . . . . ? C12 C11 Fe3 C15 164.9(7) . . . . ? C10 C11 Fe3 C15 45.4(10) . . . . ? C12 C11 Fe3 C14 -160.1(5) . . . . ? C10 C11 Fe3 C14 80.4(6) . . . . ? C12 C11 Fe3 C17 -76.1(6) . . . . ? C10 C11 Fe3 C17 164.4(5) . . . . ? C14 C13 Fe3 C12 -157.8(5) . . . . ? C17 C13 Fe3 C12 84.2(5) . . . . ? C14 C13 Fe3 C9 -37.7(13) . . . . ? C17 C13 Fe3 C9 -155.6(10) . . . . ? C14 C13 Fe3 C16 79.6(5) . . . . ? C17 C13 Fe3 C16 -38.3(4) . . . . ? C14 C13 Fe3 C11 -115.8(5) . . . . ? C17 C13 Fe3 C11 126.3(5) . . . . ? C14 C13 Fe3 C8 165.8(7) . . . . ? C17 C13 Fe3 C8 47.9(10) . . . . ? C14 C13 Fe3 C10 -73.5(6) . . . . ? C17 C13 Fe3 C10 168.5(4) . . . . ? C14 C13 Fe3 C15 35.6(5) . . . . ? C17 C13 Fe3 C15 -82.3(5) . . . . ? C17 C13 Fe3 C14 -117.9(7) . . . . ? C14 C13 Fe3 C17 117.9(7) . . . . ? C7 C8 Fe3 C12 -118.5(7) . . . . ? C9 C8 Fe3 C12 118.9(6) . . . . ? C7 C8 Fe3 C9 122.6(8) . . . . ? C12 C8 Fe3 C9 -118.9(6) . . . . ? C7 C8 Fe3 C16 9.4(7) . . . . ? C9 C8 Fe3 C16 -113.2(5) . . . . ? C12 C8 Fe3 C16 127.9(4) . . . . ? C7 C8 Fe3 C11 -155.1(7) . . . . ? C9 C8 Fe3 C11 82.3(5) . . . . ? C12 C8 Fe3 C11 -36.6(4) . . . . ? C7 C8 Fe3 C13 -68.5(11) . . . . ? C9 C8 Fe3 C13 168.9(8) . . . . ? C12 C8 Fe3 C13 50.0(9) . . . . ? C7 C8 Fe3 C10 160.7(7) . . . . ? C9 C8 Fe3 C10 38.1(5) . . . . ? C12 C8 Fe3 C10 -80.8(5) . . . . ? C7 C8 Fe3 C15 51.2(7) . . . . ? C9 C8 Fe3 C15 -71.4(6) . . . . ? C12 C8 Fe3 C15 169.7(4) . . . . ? C7 C8 Fe3 C14 81.3(12) . . . . ? C9 C8 Fe3 C14 -41.3(12) . . . . ? C12 C8 Fe3 C14 -160.2(9) . . . . ? C7 C8 Fe3 C17 -33.8(7) . . . . ? C9 C8 Fe3 C17 -156.4(5) . . . . ? C12 C8 Fe3 C17 84.7(5) . . . . ? C11 C10 Fe3 C12 37.2(5) . . . . ? C9 C10 Fe3 C12 -82.4(5) . . . . ? C11 C10 Fe3 C9 119.6(7) . . . . ? C11 C10 Fe3 C16 170.3(7) . . . . ? C9 C10 Fe3 C16 50.7(9) . . . . ? C9 C10 Fe3 C11 -119.6(7) . . . . ? C11 C10 Fe3 C13 -76.8(6) . . . . ? C9 C10 Fe3 C13 163.6(5) . . . . ? C11 C10 Fe3 C8 81.7(5) . . . . ? C9 C10 Fe3 C8 -37.9(5) . . . . ? C11 C10 Fe3 C15 -158.6(5) . . . . ? C9 C10 Fe3 C15 81.9(5) . . . . ? C11 C10 Fe3 C14 -117.2(5) . . . . ? C9 C10 Fe3 C14 123.2(5) . . . . ? C11 C10 Fe3 C17 -49.4(12) . . . . ? C9 C10 Fe3 C17 -168.9(9) . . . . ? C14 C15 Fe3 C12 -168.0(10) . . . . ? C16 C15 Fe3 C12 -49.6(13) . . . . ? C14 C15 Fe3 C9 125.4(5) . . . . ? C16 C15 Fe3 C9 -116.1(5) . . . . ? C14 C15 Fe3 C16 -118.4(7) . . . . ? C14 C15 Fe3 C11 51.0(9) . . . . ? C16 C15 Fe3 C11 169.4(7) . . . . ? C14 C15 Fe3 C13 -36.2(5) . . . . ? C16 C15 Fe3 C13 82.2(5) . . . . ? C14 C15 Fe3 C8 165.7(4) . . . . ? C16 C15 Fe3 C8 -75.9(6) . . . . ? C14 C15 Fe3 C10 82.8(5) . . . . ? C16 C15 Fe3 C10 -158.8(5) . . . . ? C16 C15 Fe3 C14 118.4(7) . . . . ? C14 C15 Fe3 C17 -80.5(5) . . . . ? C16 C15 Fe3 C17 37.9(5) . . . . ? C15 C14 Fe3 C12 172.4(6) . . . . ? C13 C14 Fe3 C12 50.4(9) . . . . ? C15 C14 Fe3 C9 -71.5(6) . . . . ? C13 C14 Fe3 C9 166.5(5) . . . . ? C15 C14 Fe3 C16 38.5(5) . . . . ? C13 C14 Fe3 C16 -83.5(5) . . . . ? C15 C14 Fe3 C11 -155.9(5) . . . . ? C13 C14 Fe3 C11 82.1(6) . . . . ? C15 C14 Fe3 C13 122.0(7) . . . . ? C15 C14 Fe3 C8 -39.9(12) . . . . ? C13 C14 Fe3 C8 -161.9(9) . . . . ? C15 C14 Fe3 C10 -113.3(5) . . . . ? C13 C14 Fe3 C10 124.7(5) . . . . ? C13 C14 Fe3 C15 -122.0(7) . . . . ? C15 C14 Fe3 C17 83.2(5) . . . . ? C13 C14 Fe3 C17 -38.8(5) . . . . ? C18 C17 Fe3 C12 8.4(8) . . . . ? C16 C17 Fe3 C12 126.0(5) . . . . ? C13 C17 Fe3 C12 -115.5(5) . . . . ? C18 C17 Fe3 C9 -73.9(10) . . . . ? C16 C17 Fe3 C9 43.6(9) . . . . ? C13 C17 Fe3 C9 162.1(7) . . . . ? C18 C17 Fe3 C16 -117.5(9) . . . . ? C13 C17 Fe3 C16 118.5(6) . . . . ? C18 C17 Fe3 C11 50.2(9) . . . . ? C16 C17 Fe3 C11 167.7(5) . . . . ? C13 C17 Fe3 C11 -73.8(6) . . . . ? C18 C17 Fe3 C13 123.9(9) . . . . ? C16 C17 Fe3 C13 -118.5(6) . . . . ? C18 C17 Fe3 C8 -35.9(8) . . . . ? C16 C17 Fe3 C8 81.7(5) . . . . ? C13 C17 Fe3 C8 -159.8(5) . . . . ? C18 C17 Fe3 C10 88.8(13) . . . . ? C16 C17 Fe3 C10 -153.7(10) . . . . ? C13 C17 Fe3 C10 -35.2(12) . . . . ? C18 C17 Fe3 C15 -155.1(8) . . . . ? C16 C17 Fe3 C15 -37.6(5) . . . . ? C13 C17 Fe3 C15 80.9(5) . . . . ? C18 C17 Fe3 C14 162.1(8) . . . . ? C16 C17 Fe3 C14 -80.4(5) . . . . ? C13 C17 Fe3 C14 38.1(5) . . . . ? C40 C41 Fe4 C37 118.0(7) . . . . ? C42 C41 Fe4 C37 -119.7(9) . . . . ? C37 C41 Fe4 C40 -118.0(7) . . . . ? C42 C41 Fe4 C40 122.3(10) . . . . ? C37 C41 Fe4 C36 130.5(5) . . . . ? C40 C41 Fe4 C36 -111.4(5) . . . . ? C42 C41 Fe4 C36 10.8(8) . . . . ? C37 C41 Fe4 C32 87.4(5) . . . . ? C40 C41 Fe4 C32 -154.5(5) . . . . ? C42 C41 Fe4 C32 -32.3(8) . . . . ? C37 C41 Fe4 C33 52.0(10) . . . . ? C40 C41 Fe4 C33 170.1(8) . . . . ? C42 C41 Fe4 C33 -67.7(12) . . . . ? C37 C41 Fe4 C38 -36.1(5) . . . . ? C40 C41 Fe4 C38 81.9(6) . . . . ? C42 C41 Fe4 C38 -155.8(8) . . . . ? C37 C41 Fe4 C35 172.1(5) . . . . ? C40 C41 Fe4 C35 -69.9(6) . . . . ? C42 C41 Fe4 C35 52.4(8) . . . . ? C37 C41 Fe4 C34 -150.0(12) . . . . ? C40 C41 Fe4 C34 -31.9(15) . . . . ? C42 C41 Fe4 C34 90.3(14) . . . . ? C37 C41 Fe4 C39 -80.9(5) . . . . ? C40 C41 Fe4 C39 37.1(5) . . . . ? C42 C41 Fe4 C39 159.4(8) . . . . ? C38 C37 Fe4 C41 -120.2(7) . . . . ? C38 C37 Fe4 C40 -81.2(6) . . . . ? C41 C37 Fe4 C40 39.0(5) . . . . ? C38 C37 Fe4 C36 168.5(5) . . . . ? C41 C37 Fe4 C36 -71.3(6) . . . . ? C38 C37 Fe4 C32 126.5(5) . . . . ? C41 C37 Fe4 C32 -113.4(5) . . . . ? C38 C37 Fe4 C33 82.0(6) . . . . ? C41 C37 Fe4 C33 -157.9(4) . . . . ? C41 C37 Fe4 C38 120.2(7) . . . . ? C38 C37 Fe4 C35 -148.3(14) . . . . ? C41 C37 Fe4 C35 -28.1(16) . . . . ? C38 C37 Fe4 C34 42.1(10) . . . . ? C41 C37 Fe4 C34 162.2(7) . . . . ? C38 C37 Fe4 C39 -38.5(5) . . . . ? C41 C37 Fe4 C39 81.6(5) . . . . ? C39 C40 Fe4 C41 118.5(8) . . . . ? C39 C40 Fe4 C37 80.1(6) . . . . ? C41 C40 Fe4 C37 -38.4(5) . . . . ? C39 C40 Fe4 C36 -153.8(5) . . . . ? C41 C40 Fe4 C36 87.7(6) . . . . ? C39 C40 Fe4 C32 176.3(6) . . . . ? C41 C40 Fe4 C32 57.8(10) . . . . ? C39 C40 Fe4 C33 -48.7(14) . . . . ? C41 C40 Fe4 C33 -167.2(10) . . . . ? C39 C40 Fe4 C38 38.0(5) . . . . ? C41 C40 Fe4 C38 -80.5(6) . . . . ? C39 C40 Fe4 C35 -112.8(5) . . . . ? C41 C40 Fe4 C35 128.7(5) . . . . ? C39 C40 Fe4 C34 -72.0(6) . . . . ? C41 C40 Fe4 C34 169.6(5) . . . . ? C41 C40 Fe4 C39 -118.5(8) . . . . ? C35 C36 Fe4 C41 124.3(5) . . . . ? C32 C36 Fe4 C41 -115.6(4) . . . . ? C35 C36 Fe4 C37 165.6(5) . . . . ? C32 C36 Fe4 C37 -74.3(6) . . . . ? C35 C36 Fe4 C40 79.4(6) . . . . ? C32 C36 Fe4 C40 -160.5(4) . . . . ? C35 C36 Fe4 C32 -120.1(7) . . . . ? C35 C36 Fe4 C33 -81.3(5) . . . . ? C32 C36 Fe4 C33 38.9(4) . . . . ? C35 C36 Fe4 C38 -159.8(14) . . . . ? C32 C36 Fe4 C38 -39.7(17) . . . . ? C32 C36 Fe4 C35 120.1(7) . . . . ? C35 C36 Fe4 C34 -38.2(5) . . . . ? C32 C36 Fe4 C34 81.9(5) . . . . ? C35 C36 Fe4 C39 44.6(9) . . . . ? C32 C36 Fe4 C39 164.7(6) . . . . ? C36 C32 Fe4 C41 83.7(5) . . . . ? C33 C32 Fe4 C41 -158.9(5) . . . . ? C31 C32 Fe4 C41 -36.9(8) . . . . ? C36 C32 Fe4 C37 128.5(5) . . . . ? C33 C32 Fe4 C37 -114.0(5) . . . . ? C31 C32 Fe4 C37 8.0(8) . . . . ? C36 C32 Fe4 C40 42.5(9) . . . . ? C33 C32 Fe4 C40 160.0(7) . . . . ? C31 C32 Fe4 C40 -78.1(11) . . . . ? C33 C32 Fe4 C36 117.4(6) . . . . ? C31 C32 Fe4 C36 -120.6(9) . . . . ? C36 C32 Fe4 C33 -117.4(6) . . . . ? C31 C32 Fe4 C33 122.0(9) . . . . ? C36 C32 Fe4 C38 169.5(5) . . . . ? C33 C32 Fe4 C38 -73.1(6) . . . . ? C31 C32 Fe4 C38 48.9(9) . . . . ? C36 C32 Fe4 C35 -36.9(4) . . . . ? C33 C32 Fe4 C35 80.5(5) . . . . ? C31 C32 Fe4 C35 -157.5(8) . . . . ? C36 C32 Fe4 C34 -81.4(5) . . . . ? C33 C32 Fe4 C34 36.1(5) . . . . ? C31 C32 Fe4 C34 158.0(8) . . . . ? C36 C32 Fe4 C39 -147.4(12) . . . . ? C33 C32 Fe4 C39 -29.9(15) . . . . ? C31 C32 Fe4 C39 92.1(14) . . . . ? C34 C33 Fe4 C41 170.4(8) . . . . ? C32 C33 Fe4 C41 49.3(10) . . . . ? C34 C33 Fe4 C37 -152.1(5) . . . . ? C32 C33 Fe4 C37 86.8(5) . . . . ? C34 C33 Fe4 C40 -30.8(14) . . . . ? C32 C33 Fe4 C40 -151.9(11) . . . . ? C34 C33 Fe4 C36 82.6(6) . . . . ? C32 C33 Fe4 C36 -38.5(4) . . . . ? C34 C33 Fe4 C32 121.1(7) . . . . ? C34 C33 Fe4 C38 -110.6(6) . . . . ? C32 C33 Fe4 C38 128.3(5) . . . . ? C34 C33 Fe4 C35 39.1(5) . . . . ? C32 C33 Fe4 C35 -82.0(5) . . . . ? C32 C33 Fe4 C34 -121.1(7) . . . . ? C34 C33 Fe4 C39 -67.5(7) . . . . ? C32 C33 Fe4 C39 171.4(5) . . . . ? C37 C38 Fe4 C41 37.8(5) . . . . ? C39 C38 Fe4 C41 -81.5(5) . . . . ? C39 C38 Fe4 C37 -119.3(7) . . . . ? C37 C38 Fe4 C40 82.9(6) . . . . ? C39 C38 Fe4 C40 -36.4(5) . . . . ? C37 C38 Fe4 C36 -42.8(18) . . . . ? C39 C38 Fe4 C36 -162.1(14) . . . . ? C37 C38 Fe4 C32 -75.2(6) . . . . ? C39 C38 Fe4 C32 165.6(5) . . . . ? C37 C38 Fe4 C33 -116.7(5) . . . . ? C39 C38 Fe4 C33 124.1(5) . . . . ? C37 C38 Fe4 C35 165.0(7) . . . . ? C39 C38 Fe4 C35 45.7(10) . . . . ? C37 C38 Fe4 C34 -159.3(5) . . . . ? C39 C38 Fe4 C34 81.4(6) . . . . ? C37 C38 Fe4 C39 119.3(7) . . . . ? C36 C35 Fe4 C41 -76.2(6) . . . . ? C34 C35 Fe4 C41 164.6(5) . . . . ? C36 C35 Fe4 C37 -53.5(16) . . . . ? C34 C35 Fe4 C37 -172.7(13) . . . . ? C36 C35 Fe4 C40 -116.6(5) . . . . ? C34 C35 Fe4 C40 124.2(5) . . . . ? C34 C35 Fe4 C36 -119.2(7) . . . . ? C36 C35 Fe4 C32 37.2(5) . . . . ? C34 C35 Fe4 C32 -82.0(5) . . . . ? C36 C35 Fe4 C33 81.4(5) . . . . ? C34 C35 Fe4 C33 -37.8(5) . . . . ? C36 C35 Fe4 C38 170.8(7) . . . . ? C34 C35 Fe4 C38 51.6(10) . . . . ? C36 C35 Fe4 C34 119.2(7) . . . . ? C36 C35 Fe4 C39 -157.4(5) . . . . ? C34 C35 Fe4 C39 83.4(6) . . . . ? C33 C34 Fe4 C41 -166.2(11) . . . . ? C35 C34 Fe4 C41 -48.5(14) . . . . ? C33 C34 Fe4 C37 58.6(10) . . . . ? C35 C34 Fe4 C37 176.3(7) . . . . ? C33 C34 Fe4 C40 168.7(5) . . . . ? C35 C34 Fe4 C40 -73.5(6) . . . . ? C33 C34 Fe4 C36 -80.5(6) . . . . ? C35 C34 Fe4 C36 37.2(5) . . . . ? C33 C34 Fe4 C32 -37.0(5) . . . . ? C35 C34 Fe4 C32 80.8(5) . . . . ? C35 C34 Fe4 C33 117.7(8) . . . . ? C33 C34 Fe4 C38 87.2(6) . . . . ? C35 C34 Fe4 C38 -155.1(5) . . . . ? C33 C34 Fe4 C35 -117.7(8) . . . . ? C33 C34 Fe4 C39 129.8(6) . . . . ? C35 C34 Fe4 C39 -112.4(5) . . . . ? C40 C39 Fe4 C41 -39.1(5) . . . . ? C38 C39 Fe4 C41 80.9(5) . . . . ? C40 C39 Fe4 C37 -83.6(6) . . . . ? C38 C39 Fe4 C37 36.5(5) . . . . ? C38 C39 Fe4 C40 120.0(7) . . . . ? C40 C39 Fe4 C36 52.0(9) . . . . ? C38 C39 Fe4 C36 172.1(6) . . . . ? C40 C39 Fe4 C32 -173.3(12) . . . . ? C38 C39 Fe4 C32 -53.2(15) . . . . ? C40 C39 Fe4 C33 162.7(5) . . . . ? C38 C39 Fe4 C33 -77.2(6) . . . . ? C40 C39 Fe4 C38 -120.0(7) . . . . ? C40 C39 Fe4 C35 82.2(6) . . . . ? C38 C39 Fe4 C35 -157.7(5) . . . . ? C40 C39 Fe4 C34 124.9(5) . . . . ? C38 C39 Fe4 C34 -115.0(5) . . . . ? C64 C63 Fe1 C61 81.5(6) . . . . ? C62 C63 Fe1 C61 -37.4(5) . . . . ? C64 C63 Fe1 C58 -126.8(6) . . . . ? C62 C63 Fe1 C58 114.3(6) . . . . ? C64 C63 Fe1 C65 37.4(5) . . . . ? C62 C63 Fe1 C65 -81.6(5) . . . . ? C64 C63 Fe1 C62 118.9(8) . . . . ? C64 C63 Fe1 C59 -86.1(6) . . . . ? C62 C63 Fe1 C59 155.0(5) . . . . ? C62 C63 Fe1 C64 -118.9(8) . . . . ? C64 C63 Fe1 C60 -57.3(10) . . . . ? C62 C63 Fe1 C60 -176.2(7) . . . . ? C64 C63 Fe1 C57 -167.2(5) . . . . ? C62 C63 Fe1 C57 73.8(6) . . . . ? C64 C63 Fe1 C56 167.5(12) . . . . ? C62 C63 Fe1 C56 48.6(15) . . . . ? C62 C61 Fe1 C63 38.5(5) . . . . ? C65 C61 Fe1 C63 -81.2(5) . . . . ? C62 C61 Fe1 C58 -40.4(10) . . . . ? C65 C61 Fe1 C58 -160.1(8) . . . . ? C62 C61 Fe1 C65 119.7(7) . . . . ? C65 C61 Fe1 C62 -119.7(7) . . . . ? C62 C61 Fe1 C59 155.4(16) . . . . ? C65 C61 Fe1 C59 35.7(18) . . . . ? C62 C61 Fe1 C64 82.7(5) . . . . ? C65 C61 Fe1 C64 -37.0(4) . . . . ? C62 C61 Fe1 C60 -165.2(5) . . . . ? C65 C61 Fe1 C60 75.1(6) . . . . ? C62 C61 Fe1 C57 -81.2(6) . . . . ? C65 C61 Fe1 C57 159.1(4) . . . . ? C62 C61 Fe1 C56 -124.7(5) . . . . ? C65 C61 Fe1 C56 115.6(4) . . . . ? C59 C58 Fe1 C63 115.2(6) . . . . ? C57 C58 Fe1 C63 -128.2(5) . . . . ? C59 C58 Fe1 C61 -174.8(7) . . . . ? C57 C58 Fe1 C61 -58.2(10) . . . . ? C59 C58 Fe1 C65 54.9(14) . . . . ? C57 C58 Fe1 C65 171.5(10) . . . . ? C59 C58 Fe1 C62 157.4(6) . . . . ? C57 C58 Fe1 C62 -86.0(6) . . . . ? C57 C58 Fe1 C59 116.6(8) . . . . ? C59 C58 Fe1 C64 75.7(7) . . . . ? C57 C58 Fe1 C64 -167.7(5) . . . . ? C59 C58 Fe1 C60 -36.9(6) . . . . ? C57 C58 Fe1 C60 79.7(5) . . . . ? C59 C58 Fe1 C57 -116.6(8) . . . . ? C59 C58 Fe1 C56 -80.1(6) . . . . ? C57 C58 Fe1 C56 36.5(5) . . . . ? C64 C65 Fe1 C63 -38.2(5) . . . . ? C61 C65 Fe1 C63 81.6(5) . . . . ? C66 C65 Fe1 C63 -160.6(8) . . . . ? C64 C65 Fe1 C61 -119.8(6) . . . . ? C66 C65 Fe1 C61 117.8(9) . . . . ? C64 C65 Fe1 C58 27.0(13) . . . . ? C61 C65 Fe1 C58 146.8(11) . . . . ? C66 C65 Fe1 C58 -95.4(13) . . . . ? C64 C65 Fe1 C62 -82.8(5) . . . . ? C61 C65 Fe1 C62 37.0(5) . . . . ? C66 C65 Fe1 C62 154.8(8) . . . . ? C64 C65 Fe1 C59 69.4(6) . . . . ? C61 C65 Fe1 C59 -170.8(5) . . . . ? C66 C65 Fe1 C59 -53.0(8) . . . . ? C61 C65 Fe1 C64 119.8(6) . . . . ? C66 C65 Fe1 C64 -122.4(9) . . . . ? C64 C65 Fe1 C60 112.1(5) . . . . ? C61 C65 Fe1 C60 -128.1(5) . . . . ? C66 C65 Fe1 C60 -10.3(8) . . . . ? C64 C65 Fe1 C57 -166.3(7) . . . . ? C61 C65 Fe1 C57 -46.5(9) . . . . ? C66 C65 Fe1 C57 71.3(11) . . . . ? C64 C65 Fe1 C56 155.9(5) . . . . ? C61 C65 Fe1 C56 -84.3(5) . . . . ? C66 C65 Fe1 C56 33.5(8) . . . . ? C61 C62 Fe1 C63 -118.8(7) . . . . ? C63 C62 Fe1 C61 118.8(7) . . . . ? C61 C62 Fe1 C58 160.1(5) . . . . ? C63 C62 Fe1 C58 -81.1(6) . . . . ? C61 C62 Fe1 C65 -37.7(5) . . . . ? C63 C62 Fe1 C65 81.1(5) . . . . ? C61 C62 Fe1 C59 -169.5(7) . . . . ? C63 C62 Fe1 C59 -50.7(9) . . . . ? C61 C62 Fe1 C64 -80.9(5) . . . . ? C63 C62 Fe1 C64 37.9(5) . . . . ? C61 C62 Fe1 C60 53.8(16) . . . . ? C63 C62 Fe1 C60 172.6(13) . . . . ? C61 C62 Fe1 C57 115.8(5) . . . . ? C63 C62 Fe1 C57 -125.4(5) . . . . ? C61 C62 Fe1 C56 76.1(6) . . . . ? C63 C62 Fe1 C56 -165.2(5) . . . . ? C58 C59 Fe1 C63 -79.7(7) . . . . ? C60 C59 Fe1 C63 159.8(5) . . . . ? C58 C59 Fe1 C61 168.5(15) . . . . ? C60 C59 Fe1 C61 48.0(19) . . . . ? C60 C59 Fe1 C58 -120.5(8) . . . . ? C58 C59 Fe1 C65 -162.2(6) . . . . ? C60 C59 Fe1 C65 77.3(6) . . . . ? C58 C59 Fe1 C62 -44.8(10) . . . . ? C60 C59 Fe1 C62 -165.3(6) . . . . ? C58 C59 Fe1 C64 -123.0(6) . . . . ? C60 C59 Fe1 C64 116.5(5) . . . . ? C58 C59 Fe1 C60 120.5(8) . . . . ? C58 C59 Fe1 C57 40.3(6) . . . . ? C60 C59 Fe1 C57 -80.2(5) . . . . ? C58 C59 Fe1 C56 84.0(6) . . . . ? C60 C59 Fe1 C56 -36.5(5) . . . . ? C65 C64 Fe1 C63 119.0(7) . . . . ? C65 C64 Fe1 C61 37.7(4) . . . . ? C63 C64 Fe1 C61 -81.3(6) . . . . ? C65 C64 Fe1 C58 -170.8(5) . . . . ? C63 C64 Fe1 C58 70.2(7) . . . . ? C63 C64 Fe1 C65 -119.0(7) . . . . ? C65 C64 Fe1 C62 80.8(5) . . . . ? C63 C64 Fe1 C62 -38.2(5) . . . . ? C65 C64 Fe1 C59 -130.0(5) . . . . ? C63 C64 Fe1 C59 111.0(6) . . . . ? C65 C64 Fe1 C60 -87.8(5) . . . . ? C63 C64 Fe1 C60 153.2(5) . . . . ? C65 C64 Fe1 C57 158.7(12) . . . . ? C63 C64 Fe1 C57 39.7(15) . . . . ? C65 C64 Fe1 C56 -53.2(10) . . . . ? C63 C64 Fe1 C56 -172.2(8) . . . . ? C59 C60 Fe1 C63 -41.7(9) . . . . ? C56 C60 Fe1 C63 -162.7(7) . . . . ? C59 C60 Fe1 C61 -167.9(5) . . . . ? C56 C60 Fe1 C61 71.1(6) . . . . ? C59 C60 Fe1 C58 36.7(5) . . . . ? C56 C60 Fe1 C58 -84.4(6) . . . . ? C59 C60 Fe1 C65 -125.1(5) . . . . ? C56 C60 Fe1 C65 113.8(5) . . . . ? C59 C60 Fe1 C62 148.9(14) . . . . ? C56 C60 Fe1 C62 27.8(16) . . . . ? C56 C60 Fe1 C59 -121.0(7) . . . . ? C59 C60 Fe1 C64 -81.4(6) . . . . ? C56 C60 Fe1 C64 157.6(5) . . . . ? C59 C60 Fe1 C57 82.4(6) . . . . ? C56 C60 Fe1 C57 -38.7(5) . . . . ? C59 C60 Fe1 C56 121.0(7) . . . . ? C56 C57 Fe1 C63 -169.7(5) . . . . ? C58 C57 Fe1 C63 69.7(6) . . . . ? C56 C57 Fe1 C61 -86.6(6) . . . . ? C58 C57 Fe1 C61 152.8(5) . . . . ? C56 C57 Fe1 C58 120.6(8) . . . . ? C56 C57 Fe1 C65 -53.7(10) . . . . ? C58 C57 Fe1 C65 -174.3(7) . . . . ? C56 C57 Fe1 C62 -128.3(5) . . . . ? C58 C57 Fe1 C62 111.2(5) . . . . ? C56 C57 Fe1 C59 82.2(6) . . . . ? C58 C57 Fe1 C59 -38.3(5) . . . . ? C56 C57 Fe1 C64 159.3(11) . . . . ? C58 C57 Fe1 C64 38.7(15) . . . . ? C56 C57 Fe1 C60 38.5(5) . . . . ? C58 C57 Fe1 C60 -82.1(6) . . . . ? C58 C57 Fe1 C56 -120.6(8) . . . . ? C60 C56 Fe1 C63 149.6(12) . . . . ? C57 C56 Fe1 C63 32.3(16) . . . . ? C55 C56 Fe1 C63 -88.0(15) . . . . ? C60 C56 Fe1 C61 -130.3(5) . . . . ? C57 C56 Fe1 C61 112.3(6) . . . . ? C55 C56 Fe1 C61 -7.9(8) . . . . ? C60 C56 Fe1 C58 79.5(5) . . . . ? C57 C56 Fe1 C58 -37.9(6) . . . . ? C55 C56 Fe1 C58 -158.1(8) . . . . ? C60 C56 Fe1 C65 -86.6(6) . . . . ? C57 C56 Fe1 C65 156.1(5) . . . . ? C55 C56 Fe1 C65 35.8(8) . . . . ? C60 C56 Fe1 C62 -171.9(5) . . . . ? C57 C56 Fe1 C62 70.7(7) . . . . ? C55 C56 Fe1 C62 -49.5(8) . . . . ? C60 C56 Fe1 C59 36.6(5) . . . . ? C57 C56 Fe1 C59 -80.8(6) . . . . ? C55 C56 Fe1 C59 159.0(8) . . . . ? C60 C56 Fe1 C64 -49.4(10) . . . . ? C57 C56 Fe1 C64 -166.8(8) . . . . ? C55 C56 Fe1 C64 73.0(11) . . . . ? C57 C56 Fe1 C60 -117.4(8) . . . . ? C55 C56 Fe1 C60 122.4(9) . . . . ? C60 C56 Fe1 C57 117.4(8) . . . . ? C55 C56 Fe1 C57 -120.2(9) . . . . ? C86 C85 Fe2 C89 119.7(7) . . . . ? C89 C85 Fe2 C84 76.2(6) . . . . ? C86 C85 Fe2 C84 -164.1(5) . . . . ? C89 C85 Fe2 C81 160.4(5) . . . . ? C86 C85 Fe2 C81 -80.0(6) . . . . ? C89 C85 Fe2 C82 -166.3(8) . . . . ? C86 C85 Fe2 C82 -46.7(10) . . . . ? C89 C85 Fe2 C88 -37.3(5) . . . . ? C86 C85 Fe2 C88 82.4(6) . . . . ? C89 C85 Fe2 C87 -81.2(5) . . . . ? C86 C85 Fe2 C87 38.4(5) . . . . ? C89 C85 Fe2 C80 117.7(5) . . . . ? C86 C85 Fe2 C80 -122.7(5) . . . . ? C89 C85 Fe2 C83 50.0(15) . . . . ? C86 C85 Fe2 C83 169.7(13) . . . . ? C89 C85 Fe2 C86 -119.7(7) . . . . ? C88 C89 Fe2 C85 -120.1(8) . . . . ? C90 C89 Fe2 C85 118.4(10) . . . . ? C85 C89 Fe2 C84 -124.7(5) . . . . ? C88 C89 Fe2 C84 115.2(6) . . . . ? C90 C89 Fe2 C84 -6.3(9) . . . . ? C85 C89 Fe2 C81 -43.3(10) . . . . ? C88 C89 Fe2 C81 -163.3(8) . . . . ? C90 C89 Fe2 C81 75.1(11) . . . . ? C85 C89 Fe2 C82 155.8(12) . . . . ? C88 C89 Fe2 C82 35.7(16) . . . . ? C90 C89 Fe2 C82 -85.9(15) . . . . ? C85 C89 Fe2 C88 120.1(8) . . . . ? C90 C89 Fe2 C88 -121.5(10) . . . . ? C85 C89 Fe2 C87 82.5(5) . . . . ? C88 C89 Fe2 C87 -37.6(6) . . . . ? C90 C89 Fe2 C87 -159.2(9) . . . . ? C85 C89 Fe2 C80 -79.5(5) . . . . ? C88 C89 Fe2 C80 160.4(6) . . . . ? C90 C89 Fe2 C80 38.8(9) . . . . ? C85 C89 Fe2 C83 -164.7(5) . . . . ? C88 C89 Fe2 C83 75.2(7) . . . . ? C90 C89 Fe2 C83 -46.4(9) . . . . ? C85 C89 Fe2 C86 38.1(5) . . . . ? C88 C89 Fe2 C86 -82.0(6) . . . . ? C90 C89 Fe2 C86 156.4(9) . . . . ? C83 C84 Fe2 C85 -169.1(5) . . . . ? C80 C84 Fe2 C85 71.6(5) . . . . ? C83 C84 Fe2 C89 -127.1(6) . . . . ? C80 C84 Fe2 C89 113.7(5) . . . . ? C83 C84 Fe2 C81 80.0(6) . . . . ? C80 C84 Fe2 C81 -39.2(5) . . . . ? C83 C84 Fe2 C82 36.8(6) . . . . ? C80 C84 Fe2 C82 -82.5(5) . . . . ? C83 C84 Fe2 C88 -83.5(6) . . . . ? C80 C84 Fe2 C88 157.2(5) . . . . ? C83 C84 Fe2 C87 -45.5(10) . . . . ? C80 C84 Fe2 C87 -164.7(7) . . . . ? C83 C84 Fe2 C80 119.3(7) . . . . ? C80 C84 Fe2 C83 -119.3(7) . . . . ? C83 C84 Fe2 C86 150.2(11) . . . . ? C80 C84 Fe2 C86 30.9(14) . . . . ? C82 C81 Fe2 C85 157.1(5) . . . . ? C80 C81 Fe2 C85 -81.6(5) . . . . ? C82 C81 Fe2 C89 -172.4(7) . . . . ? C80 C81 Fe2 C89 -51.0(10) . . . . ? C82 C81 Fe2 C84 -81.3(6) . . . . ? C80 C81 Fe2 C84 40.0(5) . . . . ? C80 C81 Fe2 C82 121.3(7) . . . . ? C82 C81 Fe2 C88 45.6(15) . . . . ? C80 C81 Fe2 C88 167.0(12) . . . . ? C82 C81 Fe2 C87 73.7(6) . . . . ? C80 C81 Fe2 C87 -165.0(5) . . . . ? C82 C81 Fe2 C80 -121.3(7) . . . . ? C82 C81 Fe2 C83 -38.8(5) . . . . ? C80 C81 Fe2 C83 82.5(5) . . . . ? C82 C81 Fe2 C86 114.5(5) . . . . ? C80 C81 Fe2 C86 -124.2(5) . . . . ? C81 C82 Fe2 C85 -48.2(10) . . . . ? C83 C82 Fe2 C85 -165.8(7) . . . . ? C81 C82 Fe2 C89 167.5(12) . . . . ? C83 C82 Fe2 C89 49.8(16) . . . . ? C81 C82 Fe2 C84 82.2(6) . . . . ? C83 C82 Fe2 C84 -35.4(6) . . . . ? C83 C82 Fe2 C81 -117.6(8) . . . . ? C81 C82 Fe2 C88 -164.4(5) . . . . ? C83 C82 Fe2 C88 78.0(7) . . . . ? C81 C82 Fe2 C87 -124.2(5) . . . . ? C83 C82 Fe2 C87 118.2(6) . . . . ? C81 C82 Fe2 C80 37.0(5) . . . . ? C83 C82 Fe2 C80 -80.6(6) . . . . ? C81 C82 Fe2 C83 117.6(8) . . . . ? C81 C82 Fe2 C86 -81.1(6) . . . . ? C83 C82 Fe2 C86 161.3(6) . . . . ? C89 C88 Fe2 C85 37.1(5) . . . . ? C87 C88 Fe2 C85 -82.5(6) . . . . ? C87 C88 Fe2 C89 -119.6(9) . . . . ? C89 C88 Fe2 C84 -84.3(6) . . . . ? C87 C88 Fe2 C84 156.1(5) . . . . ? C89 C88 Fe2 C81 156.1(11) . . . . ? C87 C88 Fe2 C81 36.5(16) . . . . ? C89 C88 Fe2 C82 -169.0(5) . . . . ? C87 C88 Fe2 C82 71.4(7) . . . . ? C89 C88 Fe2 C87 119.6(9) . . . . ? C89 C88 Fe2 C80 -45.1(12) . . . . ? C87 C88 Fe2 C80 -164.7(8) . . . . ? C89 C88 Fe2 C83 -126.2(6) . . . . ? C87 C88 Fe2 C83 114.2(6) . . . . ? C89 C88 Fe2 C86 81.8(6) . . . . ? C87 C88 Fe2 C86 -37.8(6) . . . . ? C88 C87 Fe2 C85 81.0(6) . . . . ? C86 C87 Fe2 C85 -38.7(5) . . . . ? C88 C87 Fe2 C89 37.5(6) . . . . ? C86 C87 Fe2 C89 -82.2(5) . . . . ? C88 C87 Fe2 C84 -53.8(10) . . . . ? C86 C87 Fe2 C84 -173.4(7) . . . . ? C88 C87 Fe2 C81 -167.4(6) . . . . ? C86 C87 Fe2 C81 72.9(6) . . . . ? C88 C87 Fe2 C82 -127.3(6) . . . . ? C86 C87 Fe2 C82 113.0(5) . . . . ? C86 C87 Fe2 C88 -119.7(8) . . . . ? C88 C87 Fe2 C80 160.1(9) . . . . ? C86 C87 Fe2 C80 40.4(13) . . . . ? C88 C87 Fe2 C83 -85.3(6) . . . . ? C86 C87 Fe2 C83 155.0(5) . . . . ? C88 C87 Fe2 C86 119.7(8) . . . . ? C79 C80 Fe2 C85 -10.5(7) . . . . ? C81 C80 Fe2 C85 115.6(5) . . . . ? C84 C80 Fe2 C85 -128.0(5) . . . . ? C79 C80 Fe2 C89 31.2(8) . . . . ? C81 C80 Fe2 C89 157.3(5) . . . . ? C84 C80 Fe2 C89 -86.3(5) . . . . ? C79 C80 Fe2 C84 117.5(8) . . . . ? C81 C80 Fe2 C84 -116.4(7) . . . . ? C79 C80 Fe2 C81 -126.1(9) . . . . ? C84 C80 Fe2 C81 116.4(7) . . . . ? C79 C80 Fe2 C82 -162.2(7) . . . . ? C81 C80 Fe2 C82 -36.1(5) . . . . ? C84 C80 Fe2 C82 80.3(5) . . . . ? C79 C80 Fe2 C88 63.5(12) . . . . ? C81 C80 Fe2 C88 -170.4(9) . . . . ? C84 C80 Fe2 C88 -54.0(10) . . . . ? C79 C80 Fe2 C87 -83.5(12) . . . . ? C81 C80 Fe2 C87 42.6(13) . . . . ? C84 C80 Fe2 C87 159.0(10) . . . . ? C79 C80 Fe2 C83 153.9(7) . . . . ? C81 C80 Fe2 C83 -80.0(5) . . . . ? C84 C80 Fe2 C83 36.4(5) . . . . ? C79 C80 Fe2 C86 -52.6(8) . . . . ? C81 C80 Fe2 C86 73.5(6) . . . . ? C84 C80 Fe2 C86 -170.1(5) . . . . ? C84 C83 Fe2 C85 33.9(17) . . . . ? C82 C83 Fe2 C85 155.5(12) . . . . ? C84 C83 Fe2 C89 73.2(7) . . . . ? C82 C83 Fe2 C89 -165.2(6) . . . . ? C82 C83 Fe2 C84 121.7(9) . . . . ? C84 C83 Fe2 C81 -83.5(6) . . . . ? C82 C83 Fe2 C81 38.2(6) . . . . ? C84 C83 Fe2 C82 -121.7(9) . . . . ? C84 C83 Fe2 C88 115.3(6) . . . . ? C82 C83 Fe2 C88 -123.1(6) . . . . ? C84 C83 Fe2 C87 159.1(6) . . . . ? C82 C83 Fe2 C87 -79.2(7) . . . . ? C84 C83 Fe2 C80 -38.9(5) . . . . ? C82 C83 Fe2 C80 82.8(6) . . . . ? C84 C83 Fe2 C86 -161.7(8) . . . . ? C82 C83 Fe2 C86 -40.1(12) . . . . ? C87 C86 Fe2 C85 118.3(7) . . . . ? C87 C86 Fe2 C89 81.1(5) . . . . ? C85 C86 Fe2 C89 -37.1(5) . . . . ? C87 C86 Fe2 C84 169.9(11) . . . . ? C85 C86 Fe2 C84 51.6(14) . . . . ? C87 C86 Fe2 C81 -124.9(5) . . . . ? C85 C86 Fe2 C81 116.8(5) . . . . ? C87 C86 Fe2 C82 -83.7(6) . . . . ? C85 C86 Fe2 C82 158.0(5) . . . . ? C87 C86 Fe2 C88 37.4(5) . . . . ? C85 C86 Fe2 C88 -80.9(5) . . . . ? C85 C86 Fe2 C87 -118.3(7) . . . . ? C87 C86 Fe2 C80 -165.7(5) . . . . ? C85 C86 Fe2 C80 76.0(6) . . . . ? C87 C86 Fe2 C83 -55.4(10) . . . . ? C85 C86 Fe2 C83 -173.7(8) . . . . ? C6 C5 N12 N11 -1.4(11) . . . . ? C4 C5 N12 N11 -176.7(7) . . . . ? C6 C5 N12 Sn6 177.2(7) . . . . ? C4 C5 N12 Sn6 1.8(9) . . . . ? C1 Sn6 N12 C5 15.8(5) . . . . ? S7 Sn6 N12 C5 140.6(5) . . . . ? S11 Sn6 N12 C5 -93.5(5) . . . . ? S8 Sn6 N12 C5 70.2(11) . . . . ? C1 Sn6 N12 N11 -166.0(6) . . . . ? S7 Sn6 N12 N11 -41.2(6) . . . . ? S11 Sn6 N12 N11 84.7(6) . . . . ? S8 Sn6 N12 N11 -111.6(9) . . . . ? C8 C7 N11 N12 -177.9(6) . . . . ? C5 N12 N11 C7 158.9(7) . . . . ? Sn6 N12 N11 C7 -19.3(9) . . . . ? C17 C18 N9 N10 -180.0(6) . . . . ? C20 C19 N10 N9 -2.9(12) . . . . ? C21 C19 N10 N9 -179.0(7) . . . . ? C20 C19 N10 Sn8 178.9(7) . . . . ? C21 C19 N10 Sn8 2.9(9) . . . . ? C18 N9 N10 C19 156.0(7) . . . . ? C18 N9 N10 Sn8 -26.3(10) . . . . ? C22 Sn8 N10 C19 14.5(6) . . . . ? S9 Sn8 N10 C19 142.1(6) . . . . ? S12 Sn8 N10 C19 -91.2(5) . . . . ? S10 Sn8 N10 C19 81.6(10) . . . . ? C22 Sn8 N10 N9 -163.2(8) . . . . ? S9 Sn8 N10 N9 -35.6(7) . . . . ? S12 Sn8 N10 N9 91.1(7) . . . . ? S10 Sn8 N10 N9 -96.1(10) . . . . ? C28 C29 N14 N13 -177.5(7) . . . . ? C30 C29 N14 N13 0.3(13) . . . . ? C28 C29 N14 Sn5 4.3(9) . . . . ? C30 C29 N14 Sn5 -177.9(8) . . . . ? C25 Sn5 N14 C29 15.6(6) . . . . ? S8 Sn5 N14 C29 143.3(6) . . . . ? S12 Sn5 N14 C29 -90.2(6) . . . . ? S7 Sn5 N14 C29 87.5(10) . . . . ? C25 Sn5 N14 N13 -162.2(7) . . . . ? S8 Sn5 N14 N13 -34.5(6) . . . . ? S12 Sn5 N14 N13 91.9(6) . . . . ? S7 Sn5 N14 N13 -90.3(10) . . . . ? C32 C31 N13 N14 179.9(6) . . . . ? C29 N14 N13 C31 151.7(7) . . . . ? Sn5 N14 N13 C31 -30.6(9) . . . . ? C41 C42 N15 N16 -179.0(7) . . . . ? C44 C43 N16 N15 -3.0(12) . . . . ? C45 C43 N16 N15 -177.0(6) . . . . ? C44 C43 N16 Sn7 175.4(7) . . . . ? C45 C43 N16 Sn7 1.5(8) . . . . ? C42 N15 N16 C43 156.8(7) . . . . ? C42 N15 N16 Sn7 -21.2(10) . . . . ? C46 Sn7 N16 C43 15.9(5) . . . . ? S10 Sn7 N16 C43 140.3(5) . . . . ? S11 Sn7 N16 C43 -94.6(5) . . . . ? S9 Sn7 N16 C43 71.9(10) . . . . ? C46 Sn7 N16 N15 -166.1(7) . . . . ? S10 Sn7 N16 N15 -41.7(6) . . . . ? S11 Sn7 N16 N15 83.4(6) . . . . ? S9 Sn7 N16 N15 -110.1(10) . . . . ? C54 C53 N7 N8 2.7(11) . . . . ? C52 C53 N7 N8 178.4(7) . . . . ? C54 C53 N7 Sn2 -175.7(6) . . . . ? C52 C53 N7 Sn2 0.0(9) . . . . ? C49 Sn2 N7 C53 -16.5(6) . . . . ? S1 Sn2 N7 C53 -142.4(6) . . . . ? S6 Sn2 N7 C53 92.6(6) . . . . ? S2 Sn2 N7 C53 -74.9(12) . . . . ? C49 Sn2 N7 N8 165.5(8) . . . . ? S1 Sn2 N7 N8 39.6(7) . . . . ? S6 Sn2 N7 N8 -85.4(7) . . . . ? S2 Sn2 N7 N8 107.1(11) . . . . ? C56 C55 N8 N7 177.6(7) . . . . ? C53 N7 N8 C55 -155.5(7) . . . . ? Sn2 N7 N8 C55 22.5(10) . . . . ? C65 C66 N6 N5 177.9(6) . . . . ? C68 C67 N5 N6 2.5(12) . . . . ? C69 C67 N5 N6 179.5(7) . . . . ? C68 C67 N5 Sn4 179.8(7) . . . . ? C69 C67 N5 Sn4 -3.2(9) . . . . ? C66 N6 N5 C67 -152.0(7) . . . . ? C66 N6 N5 Sn4 31.4(9) . . . . ? C70 Sn4 N5 C67 -13.8(5) . . . . ? S3 Sn4 N5 C67 -142.5(5) . . . . ? S5 Sn4 N5 C67 91.5(5) . . . . ? S4 Sn4 N5 C67 -91.2(9) . . . . ? C70 Sn4 N5 N6 162.9(7) . . . . ? S3 Sn4 N5 N6 34.2(6) . . . . ? S5 Sn4 N5 N6 -91.9(6) . . . . ? S4 Sn4 N5 N6 85.5(10) . . . . ? C78 C77 N3 N4 0.2(12) . . . . ? C76 C77 N3 N4 177.3(6) . . . . ? C78 C77 N3 Sn3 179.0(7) . . . . ? C76 C77 N3 Sn3 -4.0(9) . . . . ? C73 Sn3 N3 C77 -14.1(5) . . . . ? S4 Sn3 N3 C77 -138.3(5) . . . . ? S6 Sn3 N3 C77 96.8(5) . . . . ? S3 Sn3 N3 C77 -66.1(12) . . . . ? C73 Sn3 N3 N4 164.3(7) . . . . ? S4 Sn3 N3 N4 40.2(6) . . . . ? S6 Sn3 N3 N4 -84.8(6) . . . . ? S3 Sn3 N3 N4 112.4(10) . . . . ? C80 C79 N4 N3 178.2(6) . . . . ? C77 N3 N4 C79 -160.6(7) . . . . ? Sn3 N3 N4 C79 21.0(9) . . . . ? C89 C90 N2 N1 -178.9(7) . . . . ? C92 C91 N1 N2 2(2) . . . . ? C93 C91 N1 N2 -178.5(11) . . . . ? C92 C91 N1 Sn1 -168.9(17) . . . . ? C93 C91 N1 Sn1 10.8(15) . . . . ? C90 N2 N1 C91 -144.2(10) . . . . ? C90 N2 N1 Sn1 23.6(13) . . . . ? C94 Sn1 N1 C91 -28.4(9) . . . . ? S2 Sn1 N1 C91 -156.9(9) . . . . ? S5 Sn1 N1 C91 75.5(9) . . . . ? S1 Sn1 N1 C91 -96.1(13) . . . . ? C94 Sn1 N1 N2 163.5(10) . . . . ? S2 Sn1 N1 N2 35.0(9) . . . . ? S5 Sn1 N1 N2 -92.6(9) . . . . ? S1 Sn1 N1 N2 95.8(13) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.58 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.233 _refine_diff_density_min -0.726 _refine_diff_density_rms 0.095 data_2 _database_code_depnum_ccdc_archive 'CCDC 911481' #TrackingRef '2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H64 Fe2 N8 O4 S6 Sn4, 5(C H2 Cl2)' _chemical_formula_sum 'C53 H74 Cl10 Fe2 N8 O4 S6 Sn4' _chemical_formula_weight 2020.52 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.731 _cell_length_b 24.753 _cell_length_c 21.079 _cell_angle_alpha 90.00 _cell_angle_beta 111.58 _cell_angle_gamma 90.00 _cell_volume 7632.5 _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 37397 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 53.6 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.758 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3992 _exptl_absorpt_coefficient_mu 2.219 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7042 _exptl_absorpt_correction_T_max 0.8425 _exptl_absorpt_process_details 'Stoe, X-area ver. 1.54' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 75937 _diffrn_reflns_av_R_equivalents 0.1320 _diffrn_reflns_av_sigmaI/netI 0.1400 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 26.77 _reflns_number_total 16134 _reflns_number_gt 7783 _reflns_threshold_expression >2\s(I) _computing_data_collection 'XAREA 1.54' _computing_cell_refinement 'XAREA 1.54' _computing_data_reduction 'STOE X-RED' _computing_structure_solution Sir-2004 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16134 _refine_ls_number_parameters 798 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0901 _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.1058 _refine_ls_wR_factor_gt 0.1017 _refine_ls_goodness_of_fit_ref 0.816 _refine_ls_restrained_S_all 0.825 _refine_ls_shift/su_max 0.022 _refine_ls_shift/su_mean 0.000 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 C1 C 0.0109(5) 1.0182(4) 0.4067(4) 0.046(2) Uani 1 1 d . . . H1A H -0.0261 1.0365 0.3643 0.069 Uiso 1 1 calc R . . H1B H -0.0123 1.0273 0.4426 0.069 Uiso 1 1 calc R . . H1C H 0.0075 0.9791 0.3994 0.069 Uiso 1 1 calc R . . C2 C 0.1708(6) 1.0088(3) 0.4956(4) 0.040(2) Uani 1 1 d . . . H2A H 0.1674 0.9695 0.4893 0.060 Uiso 1 1 calc R . . H2B H 0.1487 1.0185 0.5319 0.060 Uiso 1 1 calc R . . H2C H 0.2344 1.0206 0.5083 0.060 Uiso 1 1 calc R . . C3 C 0.1108(5) 1.0367(3) 0.4283(4) 0.0363(19) Uani 1 1 d . . . C4 C 0.1177(5) 1.0987(3) 0.4386(4) 0.0367(19) Uani 1 1 d . . . H4A H 0.0630 1.1153 0.4040 0.044 Uiso 1 1 calc R . . H4B H 0.1156 1.1069 0.4840 0.044 Uiso 1 1 calc R . . C5 C 0.2008(5) 1.1253(3) 0.4340(3) 0.0333(19) Uani 1 1 d . . . C6 C 0.2322(5) 1.1789(3) 0.4682(4) 0.0382(19) Uani 1 1 d . . . H6A H 0.2869 1.1906 0.4602 0.057 Uiso 1 1 calc R . . H6B H 0.2466 1.1752 0.5174 0.057 Uiso 1 1 calc R . . H6C H 0.1836 1.2057 0.4494 0.057 Uiso 1 1 calc R . . C7 C 0.3070(5) 1.1648(3) 0.3453(4) 0.0335(18) Uani 1 1 d . . . C8 C 0.3833(5) 1.1676(3) 0.3210(4) 0.038(2) Uani 1 1 d . . . C9 C 0.4232(5) 1.2166(3) 0.3078(4) 0.0370(19) Uani 1 1 d . . . H9 H 0.4053 1.2521 0.3144 0.044 Uiso 1 1 calc R . . C10 C 0.4929(6) 1.2034(3) 0.2836(4) 0.041(2) Uani 1 1 d . . . H10 H 0.5294 1.2286 0.2708 0.049 Uiso 1 1 calc R . . C11 C 0.4995(5) 1.1463(3) 0.2813(4) 0.039(2) Uani 1 1 d . . . H11 H 0.5418 1.1266 0.2679 0.047 Uiso 1 1 calc R . . C12 C 0.4315(5) 1.1242(3) 0.3028(4) 0.0359(18) Uani 1 1 d . . . H12 H 0.4195 1.0867 0.3050 0.043 Uiso 1 1 calc R . . C13 C 0.2554(5) 1.1377(3) 0.1542(4) 0.0371(19) Uani 1 1 d . . . H13 H 0.2224 1.1086 0.1635 0.045 Uiso 1 1 calc R . . C14 C 0.2405(6) 1.1934(3) 0.1624(4) 0.050(2) Uani 1 1 d . . . H14 H 0.1961 1.2080 0.1783 0.060 Uiso 1 1 calc R . . C15 C 0.3034(6) 1.2232(3) 0.1429(4) 0.047(2) Uani 1 1 d . . . H15 H 0.3082 1.2615 0.1436 0.057 Uiso 1 1 calc R . . C16 C 0.3590(6) 1.1868(3) 0.1218(4) 0.043(2) Uani 1 1 d . . . H16 H 0.4063 1.1963 0.1059 0.051 Uiso 1 1 calc R . . C17 C 0.3289(5) 1.1330(3) 0.1293(4) 0.039(2) Uani 1 1 d . . . C18 C 0.3696(5) 1.0826(3) 0.1154(4) 0.0315(17) Uani 1 1 d . . . C19 C 0.3744(5) 0.9685(3) 0.0603(4) 0.042(2) Uani 1 1 d . . . C20 C 0.3923(7) 0.9987(4) 0.0064(5) 0.060(3) Uani 1 1 d . . . H20A H 0.3472 1.0277 -0.0104 0.089 Uiso 1 1 calc R . . H20B H 0.3877 0.9742 -0.0312 0.089 Uiso 1 1 calc R . . H20C H 0.4538 1.0143 0.0250 0.089 Uiso 1 1 calc R . . C21 C 0.4017(7) 0.9091(3) 0.0757(5) 0.060(3) Uani 1 1 d . . . H21A H 0.3983 0.8918 0.0325 0.072 Uiso 1 1 calc R . . H21B H 0.4665 0.9081 0.1070 0.072 Uiso 1 1 calc R . . C22 C 0.3469(6) 0.8746(3) 0.1069(4) 0.040(2) Uani 1 1 d . . . C23 C 0.2608(6) 0.8522(4) 0.0493(4) 0.053(2) Uani 1 1 d . . . H23A H 0.2240 0.8823 0.0232 0.079 Uiso 1 1 calc R . . H23B H 0.2245 0.8309 0.0694 0.079 Uiso 1 1 calc R . . H23C H 0.2796 0.8292 0.0189 0.079 Uiso 1 1 calc R . . C24 C 0.4072(6) 0.8296(4) 0.1478(4) 0.058(3) Uani 1 1 d . . . H24A H 0.3727 0.8073 0.1683 0.088 Uiso 1 1 calc R . . H24B H 0.4605 0.8451 0.1839 0.088 Uiso 1 1 calc R . . H24C H 0.4276 0.8073 0.1177 0.088 Uiso 1 1 calc R . . C25 C -0.0809(6) 1.0522(3) 0.0976(4) 0.049(2) Uani 1 1 d . . . H25A H -0.0659 1.0767 0.1367 0.074 Uiso 1 1 calc R . . H25B H -0.1431 1.0596 0.0657 0.074 Uiso 1 1 calc R . . H25C H -0.0377 1.0579 0.0745 0.074 Uiso 1 1 calc R . . C26 C -0.1376(6) 0.9837(4) 0.1608(4) 0.049(2) Uani 1 1 d . . . H26A H -0.1327 0.9460 0.1761 0.074 Uiso 1 1 calc R . . H26B H -0.2007 0.9912 0.1306 0.074 Uiso 1 1 calc R . . H26C H -0.1204 1.0078 0.2004 0.074 Uiso 1 1 calc R . . C27 C -0.0744(5) 0.9929(3) 0.1226(4) 0.040(2) Uani 1 1 d . . . C28 C -0.0991(6) 0.9553(3) 0.0592(4) 0.039(2) Uani 1 1 d . . . H28A H -0.1664 0.9537 0.0364 0.046 Uiso 1 1 calc R . . H28B H -0.0743 0.9712 0.0264 0.046 Uiso 1 1 calc R . . C29 C -0.0623(5) 0.8979(3) 0.0763(4) 0.0364(19) Uani 1 1 d . . . C30 C -0.0965(6) 0.8583(3) 0.0166(5) 0.055(3) Uani 1 1 d . . . H30A H -0.0705 0.8224 0.0317 0.082 Uiso 1 1 calc R . . H30B H -0.0777 0.8708 -0.0204 0.082 Uiso 1 1 calc R . . H30C H -0.1634 0.8561 0.0001 0.082 Uiso 1 1 calc R . . C31 C -0.0266(6) 0.7958(3) 0.1560(4) 0.044(2) Uani 1 1 d . . . C32 C 0.0230(6) 0.7459(3) 0.1868(5) 0.050(2) Uani 1 1 d . . . C33 C -0.0258(6) 0.6976(3) 0.1920(4) 0.053(3) Uani 1 1 d . . . H33 H -0.0904 0.6938 0.1768 0.064 Uiso 1 1 calc R . . C34 C 0.0381(6) 0.6575(4) 0.2231(4) 0.057(3) Uani 1 1 d . . . H34 H 0.0243 0.6215 0.2319 0.068 Uiso 1 1 calc R . . C35 C 0.1299(6) 0.6796(3) 0.2401(4) 0.052(2) Uani 1 1 d . . . H35 H 0.1861 0.6612 0.2621 0.062 Uiso 1 1 calc R . . C36 C 0.1187(6) 0.7339(3) 0.2173(5) 0.057(3) Uani 1 1 d . . . H36 H 0.1669 0.7584 0.2214 0.068 Uiso 1 1 calc R . . C37 C 0.1050(6) 0.7035(3) 0.3874(4) 0.049(2) Uani 1 1 d . . . H37 H 0.1459 0.6748 0.4080 0.059 Uiso 1 1 calc R . . C38 C 0.0084(6) 0.7001(4) 0.3588(5) 0.059(3) Uani 1 1 d . . . H38 H -0.0271 0.6687 0.3573 0.071 Uiso 1 1 calc R . . C39 C -0.0258(6) 0.7516(4) 0.3329(5) 0.062(3) Uani 1 1 d . . . H39 H -0.0886 0.7608 0.3112 0.074 Uiso 1 1 calc R . . C40 C 0.0488(6) 0.7873(4) 0.3449(4) 0.050(2) Uani 1 1 d . . . H40 H 0.0455 0.8242 0.3319 0.059 Uiso 1 1 calc R . . C41 C 0.1296(6) 0.7575(3) 0.3797(4) 0.043(2) Uani 1 1 d . . . C42 C 0.2271(5) 0.7767(3) 0.4055(4) 0.0341(18) Uani 1 1 d . . . C43 C 0.3860(5) 0.8486(3) 0.4718(4) 0.0317(18) Uani 1 1 d . . . C44 C 0.3760(6) 0.8269(3) 0.5334(4) 0.043(2) Uani 1 1 d . . . H44A H 0.3139 0.8128 0.5219 0.064 Uiso 1 1 calc R . . H44B H 0.3872 0.8556 0.5675 0.064 Uiso 1 1 calc R . . H44C H 0.4202 0.7976 0.5520 0.064 Uiso 1 1 calc R . . C45 C 0.4768(5) 0.8723(3) 0.4784(4) 0.042(2) Uani 1 1 d . . . H45A H 0.4851 0.9064 0.5045 0.050 Uiso 1 1 calc R . . H45B H 0.5253 0.8471 0.5058 0.050 Uiso 1 1 calc R . . C46 C 0.4914(5) 0.8839(3) 0.4135(4) 0.0348(19) Uani 1 1 d . . . C47 C 0.5109(5) 0.8310(3) 0.3808(4) 0.046(2) Uani 1 1 d . . . H47A H 0.5195 0.8398 0.3382 0.069 Uiso 1 1 calc R . . H47B H 0.4592 0.8062 0.3711 0.069 Uiso 1 1 calc R . . H47C H 0.5664 0.8138 0.4125 0.069 Uiso 1 1 calc R . . C48 C 0.5703(5) 0.9243(3) 0.4249(4) 0.041(2) Uani 1 1 d . . . H48A H 0.5781 0.9309 0.3816 0.062 Uiso 1 1 calc R . . H48B H 0.6269 0.9093 0.4580 0.062 Uiso 1 1 calc R . . H48C H 0.5559 0.9584 0.4424 0.062 Uiso 1 1 calc R . . C49 C 0.6086(9) 0.1552(5) 0.1092(6) 0.095(3) Uani 1 1 d . . . H49A H 0.6095 0.1781 0.0709 0.113 Uiso 1 1 calc R . . H49B H 0.5476 0.1381 0.0954 0.113 Uiso 1 1 calc R . . C50 C 0.3213(7) 0.1954(3) 0.9333(6) 0.067(3) Uani 1 1 d . . . H50A H 0.2841 0.2069 0.9599 0.081 Uiso 1 1 calc R . . H50B H 0.2906 0.2086 0.8860 0.081 Uiso 1 1 calc R . . C51 C 0.6192(7) 1.0172(4) 0.2365(6) 0.071(3) Uani 1 1 d . . . H51A H 0.5951 1.0497 0.2083 0.086 Uiso 1 1 calc R . . H51B H 0.5731 1.0053 0.2553 0.086 Uiso 1 1 calc R . . C52 C 1.1022(9) 0.7933(5) 0.5405(6) 0.095(3) Uani 1 1 d . . . H52A H 1.1247 0.7862 0.5901 0.113 Uiso 1 1 calc R . . H52B H 1.1369 0.7711 0.5192 0.113 Uiso 1 1 calc R . . N1 N 0.2394(4) 1.0998(2) 0.3995(3) 0.0303(15) Uani 1 1 d . . . N2 N 0.3124(4) 1.1192(2) 0.3855(3) 0.0355(16) Uani 1 1 d . . . H2 H 0.3649 1.1020 0.4026 0.043 Uiso 1 1 calc R . . N3 N 0.3056(4) 1.0414(2) 0.0934(3) 0.0331(15) Uani 1 1 d . . . H3 H 0.2472 1.0497 0.0756 0.040 Uiso 1 1 calc R . . N4 N 0.3317(4) 0.9868(3) 0.0986(3) 0.0375(16) Uani 1 1 d . . . N5 N -0.0047(4) 0.8896(2) 0.1358(3) 0.0351(16) Uani 1 1 d . . . N6 N 0.0300(4) 0.8376(2) 0.1530(3) 0.0361(16) Uani 1 1 d . . . H6 H 0.0884 0.8313 0.1621 0.043 Uiso 1 1 calc R . . N7 N 0.2383(4) 0.8316(2) 0.4016(3) 0.0370(16) Uani 1 1 d . . . H7 H 0.1908 0.8532 0.3917 0.044 Uiso 1 1 calc R . . N8 N 0.3240(4) 0.8529(2) 0.4132(3) 0.0346(16) Uani 1 1 d . . . O1 O 0.2484(4) 1.1990(2) 0.3348(3) 0.0384(13) Uani 1 1 d . . . O2 O 0.4481(4) 1.0778(2) 0.1190(3) 0.0434(14) Uani 1 1 d . . . O3 O -0.1088(4) 0.7990(2) 0.1316(3) 0.0617(19) Uani 1 1 d . . . O4 O 0.2905(4) 0.7462(2) 0.4341(3) 0.0418(14) Uani 1 1 d . . . S1 S 0.12795(14) 1.06110(7) 0.24568(10) 0.0352(5) Uani 1 1 d . . . S2 S 0.40754(13) 0.97494(8) 0.26218(10) 0.0374(5) Uani 1 1 d . . . S3 S 0.08850(13) 0.93105(8) 0.29650(10) 0.0342(5) Uani 1 1 d . . . S4 S 0.26640(14) 0.86103(8) 0.24977(10) 0.0370(5) Uani 1 1 d . . . S5 S 0.14891(13) 0.96534(8) 0.11310(10) 0.0350(5) Uani 1 1 d . . . S6 S 0.32588(13) 0.98636(8) 0.40724(10) 0.0340(4) Uani 1 1 d . . . Fe1 Fe 0.37068(8) 1.17239(4) 0.22012(6) 0.0351(3) Uani 1 1 d . . . Fe2 Fe 0.05869(8) 0.72294(5) 0.28693(7) 0.0469(3) Uani 1 1 d . . . Sn1 Sn 0.06404(3) 0.97450(2) 0.18862(3) 0.03176(13) Uani 1 1 d . . . Sn2 Sn 0.29879(4) 0.92538(2) 0.17100(3) 0.03340(14) Uani 1 1 d . . . Sn3 Sn 0.16865(3) 1.01518(2) 0.35265(3) 0.03075(13) Uani 1 1 d . . . Sn4 Sn 0.36466(3) 0.91638(2) 0.34179(3) 0.03103(13) Uani 1 1 d . . . Cl1 Cl 0.62644(18) 0.19602(10) 0.18120(13) 0.0639(7) Uani 1 1 d . . . Cl2 Cl 0.69306(16) 0.10455(9) 0.12585(13) 0.0580(6) Uani 1 1 d . . . Cl3 Cl 0.3248(2) 0.12611(10) 0.93237(17) 0.0885(10) Uani 1 1 d . . . Cl4 Cl 0.42863(14) 0.22518(9) 0.96810(11) 0.0481(5) Uani 1 1 d . . . Cl5 Cl 0.6350(2) 0.96581(11) 0.18467(16) 0.0809(8) Uani 1 1 d . . . Cl6 Cl 0.7198(2) 1.03388(16) 0.30343(18) 0.1163(13) Uani 1 1 d . . . Cl7 Cl 0.9712(6) 0.7825(2) 0.4972(4) 0.217(3) Uani 1 1 d . . . Cl8 Cl 1.1054(5) 0.8635(2) 0.5220(5) 0.234(4) Uani 1 1 d . . . C53 C 0.8090(11) 0.8888(5) 0.2975(6) 0.185(9) Uani 1 1 d D . . H53A H 0.7829 0.9221 0.2719 0.222 Uiso 1 1 calc R A 1 H53B H 0.8722 0.8983 0.3274 0.222 Uiso 1 1 calc R A 1 Cl9 Cl 0.7507(6) 0.8815(3) 0.3546(3) 0.091(3) Uani 0.475(7) 1 d PD B 1 Cl11 Cl 0.8212(6) 0.8524(3) 0.2452(3) 0.093(3) Uani 0.475(7) 1 d PD B 1 Cl9B Cl 0.7411(6) 0.8289(3) 0.2565(4) 0.127(4) Uani 0.525(7) 1 d PD B 2 Cl10 Cl 0.8731(6) 0.8814(3) 0.3716(4) 0.116(3) Uani 0.525(7) 1 d PD B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.044(5) 0.052(5) 0.036(5) -0.007(4) 0.009(4) -0.006(4) C2 0.061(5) 0.036(4) 0.030(4) 0.000(4) 0.024(4) -0.002(4) C3 0.031(4) 0.035(4) 0.041(5) 0.000(4) 0.012(4) -0.002(3) C4 0.044(5) 0.040(5) 0.035(5) 0.000(4) 0.023(4) 0.006(4) C5 0.041(5) 0.037(4) 0.012(4) 0.009(3) -0.003(3) 0.001(4) C6 0.040(5) 0.033(4) 0.035(5) -0.003(4) 0.005(4) -0.003(4) C7 0.034(4) 0.032(4) 0.033(4) -0.011(4) 0.010(4) -0.008(4) C8 0.037(5) 0.023(4) 0.046(5) 0.002(4) 0.007(4) -0.007(3) C9 0.036(5) 0.036(4) 0.039(5) -0.003(4) 0.013(4) -0.003(4) C10 0.045(5) 0.040(5) 0.037(5) 0.000(4) 0.016(4) -0.007(4) C11 0.038(5) 0.047(5) 0.029(4) -0.004(4) 0.009(4) -0.002(4) C12 0.032(4) 0.034(4) 0.037(5) -0.003(4) 0.008(4) -0.004(4) C13 0.036(5) 0.043(5) 0.029(4) -0.003(4) 0.008(4) -0.004(4) C14 0.050(5) 0.048(5) 0.046(5) -0.008(4) 0.011(4) 0.004(4) C15 0.062(6) 0.034(5) 0.042(5) -0.007(4) 0.015(5) -0.005(4) C16 0.046(5) 0.039(5) 0.037(5) -0.006(4) 0.008(4) -0.013(4) C17 0.035(5) 0.039(5) 0.040(5) 0.002(4) 0.011(4) -0.003(4) C18 0.028(4) 0.039(4) 0.023(4) -0.002(4) 0.004(3) -0.003(4) C19 0.037(5) 0.042(5) 0.046(5) -0.007(4) 0.013(4) -0.005(4) C20 0.087(7) 0.055(6) 0.053(6) -0.010(5) 0.045(6) -0.016(5) C21 0.061(6) 0.047(6) 0.080(7) -0.010(5) 0.033(6) 0.017(5) C22 0.045(5) 0.039(5) 0.037(5) -0.007(4) 0.017(4) 0.002(4) C23 0.061(6) 0.055(6) 0.041(5) -0.022(4) 0.018(5) -0.006(5) C24 0.066(6) 0.052(6) 0.041(5) -0.010(4) 0.000(5) 0.033(5) C25 0.057(6) 0.032(5) 0.043(5) 0.014(4) 0.001(4) 0.003(4) C26 0.045(5) 0.053(5) 0.052(5) 0.003(5) 0.021(4) 0.005(4) C27 0.036(4) 0.036(4) 0.034(5) 0.001(4) -0.004(4) 0.003(4) C28 0.043(5) 0.036(4) 0.034(5) 0.004(4) 0.011(4) -0.005(4) C29 0.040(5) 0.029(4) 0.036(5) 0.002(3) 0.010(4) -0.005(3) C30 0.056(6) 0.036(5) 0.049(6) -0.004(4) -0.009(5) -0.005(4) C31 0.039(5) 0.040(5) 0.040(5) 0.005(4) -0.003(4) -0.006(4) C32 0.041(5) 0.038(5) 0.054(6) 0.005(4) -0.001(4) -0.011(4) C33 0.051(6) 0.037(5) 0.051(6) 0.005(4) -0.005(5) -0.015(4) C34 0.065(6) 0.037(5) 0.043(6) 0.000(4) -0.009(5) -0.008(5) C35 0.043(5) 0.041(5) 0.047(5) 0.004(4) -0.012(4) -0.001(4) C36 0.042(5) 0.028(5) 0.079(7) 0.004(5) -0.003(5) 0.003(4) C37 0.051(6) 0.037(5) 0.050(6) 0.023(4) 0.005(4) 0.000(4) C38 0.045(6) 0.036(5) 0.091(8) 0.005(5) 0.018(5) 0.000(4) C39 0.039(5) 0.044(5) 0.081(7) 0.025(5) -0.003(5) 0.003(4) C40 0.046(5) 0.044(5) 0.052(6) 0.014(4) 0.010(4) -0.008(4) C41 0.044(5) 0.024(4) 0.054(6) 0.004(4) 0.011(4) -0.003(4) C42 0.035(4) 0.032(4) 0.031(4) 0.004(4) 0.008(4) -0.005(4) C43 0.040(5) 0.027(4) 0.020(4) -0.001(3) 0.000(4) 0.000(3) C44 0.049(5) 0.053(5) 0.030(5) -0.010(4) 0.017(4) -0.004(4) C45 0.047(5) 0.031(4) 0.032(5) 0.000(4) -0.004(4) 0.008(4) C46 0.018(4) 0.032(4) 0.037(5) -0.002(4) -0.010(3) 0.001(3) C47 0.037(5) 0.041(5) 0.043(5) 0.003(4) -0.006(4) 0.007(4) C48 0.030(4) 0.049(5) 0.032(4) 0.001(4) -0.003(3) -0.003(4) C49 0.124(8) 0.111(7) 0.074(6) -0.020(5) 0.066(6) -0.059(6) C50 0.071(7) 0.032(5) 0.081(8) 0.009(5) 0.008(6) -0.008(5) C51 0.079(7) 0.058(6) 0.089(8) 0.001(6) 0.045(7) -0.003(6) C52 0.124(8) 0.111(7) 0.074(6) -0.020(5) 0.066(6) -0.059(6) N1 0.017(3) 0.034(4) 0.038(4) 0.000(3) 0.008(3) -0.004(3) N2 0.034(4) 0.027(3) 0.040(4) 0.001(3) 0.006(3) 0.001(3) N3 0.032(3) 0.031(3) 0.027(3) -0.008(3) 0.000(3) 0.000(3) N4 0.039(4) 0.039(4) 0.040(4) 0.001(3) 0.021(3) 0.005(3) N5 0.034(4) 0.032(4) 0.024(3) 0.006(3) -0.007(3) -0.002(3) N6 0.032(4) 0.033(4) 0.039(4) 0.002(3) 0.007(3) 0.001(3) N7 0.024(3) 0.026(3) 0.051(4) 0.008(3) 0.003(3) 0.002(3) N8 0.038(4) 0.026(3) 0.037(4) 0.002(3) 0.010(3) -0.002(3) O1 0.053(4) 0.029(3) 0.031(3) 0.000(2) 0.014(3) 0.003(3) O2 0.034(3) 0.047(3) 0.043(3) -0.008(3) 0.008(3) -0.004(3) O3 0.045(4) 0.057(4) 0.070(5) 0.027(3) 0.005(3) -0.007(3) O4 0.042(3) 0.028(3) 0.048(3) 0.003(3) 0.008(3) 0.003(3) S1 0.0397(11) 0.0275(10) 0.0285(10) 0.0013(8) 0.0010(9) -0.0014(8) S2 0.0404(11) 0.0352(11) 0.0295(10) -0.0026(9) 0.0045(9) -0.0050(9) S3 0.0360(11) 0.0300(10) 0.0282(10) 0.0017(8) 0.0017(8) -0.0027(8) S4 0.0388(11) 0.0305(10) 0.0314(11) -0.0017(9) 0.0009(9) -0.0041(9) S5 0.0340(11) 0.0343(11) 0.0286(10) 0.0031(8) 0.0020(9) 0.0009(9) S6 0.0351(11) 0.0306(10) 0.0295(10) -0.0014(9) 0.0039(8) 0.0008(8) Fe1 0.0378(7) 0.0330(6) 0.0292(6) -0.0028(5) 0.0063(5) -0.0047(5) Fe2 0.0379(7) 0.0321(6) 0.0531(8) 0.0097(6) -0.0039(6) -0.0056(5) Sn1 0.0318(3) 0.0279(3) 0.0285(3) 0.0020(2) 0.0028(2) -0.0004(2) Sn2 0.0358(3) 0.0292(3) 0.0283(3) -0.0020(2) 0.0036(2) 0.0021(2) Sn3 0.0316(3) 0.0274(3) 0.0279(3) 0.0003(2) 0.0046(2) -0.0009(2) Sn4 0.0311(3) 0.0265(3) 0.0276(3) -0.0002(2) 0.0015(2) -0.0004(2) Cl1 0.0668(16) 0.0673(16) 0.0665(17) 0.0064(13) 0.0350(14) 0.0148(13) Cl2 0.0589(15) 0.0475(13) 0.0584(15) -0.0039(11) 0.0106(12) 0.0007(11) Cl3 0.096(2) 0.0378(14) 0.114(3) -0.0016(15) 0.0181(19) 0.0028(14) Cl4 0.0434(12) 0.0511(13) 0.0445(13) 0.0033(10) 0.0100(10) -0.0020(10) Cl5 0.084(2) 0.0634(17) 0.102(2) -0.0028(16) 0.0426(18) -0.0010(15) Cl6 0.093(2) 0.132(3) 0.085(2) -0.016(2) -0.0125(19) 0.019(2) Cl7 0.346(9) 0.099(3) 0.301(8) -0.017(4) 0.231(8) -0.003(4) Cl8 0.279(7) 0.100(3) 0.454(12) -0.042(5) 0.289(8) -0.033(4) C53 0.25(3) 0.104(14) 0.22(2) 0.064(16) 0.11(2) 0.028(15) Cl9 0.155(7) 0.070(4) 0.067(4) 0.003(3) 0.063(5) -0.016(4) Cl11 0.126(7) 0.069(5) 0.066(4) 0.004(3) 0.013(4) 0.042(5) Cl9B 0.163(8) 0.069(4) 0.086(5) 0.006(3) -0.028(5) -0.035(4) Cl10 0.143(7) 0.089(5) 0.107(6) -0.035(4) 0.035(5) -0.014(4) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C3 1.535(11) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.548(10) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.548(10) . ? C3 Sn3 2.174(8) . ? C4 C5 1.499(11) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 N1 1.272(9) . ? C5 C6 1.503(10) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 O1 1.210(9) . ? C7 N2 1.396(10) . ? C7 C8 1.471(11) . ? C8 C9 1.438(10) . ? C8 C12 1.446(11) . ? C8 Fe1 2.064(8) . ? C9 C10 1.407(11) . ? C9 Fe1 2.042(8) . ? C9 H9 0.9500 . ? C10 C11 1.420(11) . ? C10 Fe1 2.045(8) . ? C10 H10 0.9500 . ? C11 C12 1.417(11) . ? C11 Fe1 2.065(8) . ? C11 H11 0.9500 . ? C12 Fe1 2.038(8) . ? C12 H12 0.9500 . ? C13 C14 1.419(11) . ? C13 C17 1.440(11) . ? C13 Fe1 2.025(8) . ? C13 H13 0.9500 . ? C14 C15 1.410(12) . ? C14 Fe1 2.027(9) . ? C14 H14 0.9500 . ? C15 C16 1.437(12) . ? C15 Fe1 2.021(9) . ? C15 H15 0.9500 . ? C16 C17 1.442(11) . ? C16 Fe1 2.044(9) . ? C16 H16 0.9500 . ? C17 C18 1.479(11) . ? C17 Fe1 2.031(8) . ? C18 O2 1.215(8) . ? C18 N3 1.388(9) . ? C19 N4 1.306(10) . ? C19 C20 1.471(12) . ? C19 C21 1.533(12) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.524(12) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C24 1.510(11) . ? C22 C23 1.551(11) . ? C22 Sn2 2.175(8) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C27 1.550(10) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.509(11) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.557(11) . ? C27 Sn1 2.159(7) . ? C28 C29 1.527(10) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 N5 1.265(9) . ? C29 C30 1.529(11) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 O3 1.205(9) . ? C31 N6 1.381(10) . ? C31 C32 1.478(11) . ? C32 C36 1.435(11) . ? C32 C33 1.448(11) . ? C32 Fe2 2.054(9) . ? C33 C34 1.393(12) . ? C33 Fe2 2.052(8) . ? C33 H33 0.9500 . ? C34 C35 1.460(12) . ? C34 Fe2 2.054(9) . ? C34 H34 0.9500 . ? C35 C36 1.415(11) . ? C35 Fe2 2.048(10) . ? C35 H35 0.9500 . ? C36 Fe2 2.035(11) . ? C36 H36 0.9500 . ? C37 C38 1.416(12) . ? C37 C41 1.418(10) . ? C37 Fe2 2.028(8) . ? C37 H37 0.9500 . ? C38 C39 1.415(11) . ? C38 Fe2 2.030(10) . ? C38 H38 0.9500 . ? C39 C40 1.416(12) . ? C39 Fe2 2.040(11) . ? C39 H39 0.9500 . ? C40 C41 1.418(11) . ? C40 Fe2 2.047(9) . ? C40 H40 0.9500 . ? C41 C42 1.503(11) . ? C41 Fe2 2.049(8) . ? C42 O4 1.218(9) . ? C42 N7 1.378(9) . ? C43 N8 1.265(9) . ? C43 C44 1.468(10) . ? C43 C45 1.502(11) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.495(11) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C48 1.543(10) . ? C46 C47 1.563(11) . ? C46 Sn4 2.166(7) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 Cl1 1.757(11) . ? C49 Cl2 1.767(14) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 Cl3 1.716(9) . ? C50 Cl4 1.738(10) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 Cl6 1.739(11) . ? C51 Cl5 1.753(10) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 Cl8 1.786(13) . ? C52 Cl7 1.942(14) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? N1 N2 1.374(8) . ? N1 Sn3 2.406(6) . ? N2 H2 0.8800 . ? N3 N4 1.405(8) . ? N3 H3 0.8800 . ? N4 Sn2 2.343(6) . ? N5 N6 1.393(8) . ? N5 Sn1 2.437(6) . ? N6 H6 0.8800 . ? N7 N8 1.383(8) . ? N7 H7 0.8800 . ? N8 Sn4 2.419(6) . ? S1 Sn3 2.393(2) . ? S1 Sn1 2.4825(19) . ? S2 Sn2 2.3891(19) . ? S2 Sn4 2.491(2) . ? S3 Sn1 2.415(2) . ? S3 Sn3 2.4959(19) . ? S4 Sn4 2.4132(19) . ? S4 Sn2 2.485(2) . ? S5 Sn2 2.4311(19) . ? S5 Sn1 2.436(2) . ? S6 Sn3 2.4201(19) . ? S6 Sn4 2.428(2) . ? C53 Cl11 1.490(10) . ? C53 Cl10 1.527(11) . ? C53 Cl9 1.770(12) . ? C53 Cl9B 1.846(12) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 C1 H1A 109.5 . . ? C3 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C3 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 H2A 109.5 . . ? C3 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C3 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 C2 110.6(7) . . ? C1 C3 C4 110.4(7) . . ? C2 C3 C4 109.1(6) . . ? C1 C3 Sn3 111.6(5) . . ? C2 C3 Sn3 106.5(5) . . ? C4 C3 Sn3 108.6(5) . . ? C5 C4 C3 116.4(6) . . ? C5 C4 H4A 108.2 . . ? C3 C4 H4A 108.2 . . ? C5 C4 H4B 108.2 . . ? C3 C4 H4B 108.2 . . ? H4A C4 H4B 107.3 . . ? N1 C5 C6 124.8(7) . . ? N1 C5 C4 115.4(7) . . ? C6 C5 C4 119.8(7) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O1 C7 N2 123.3(7) . . ? O1 C7 C8 124.6(7) . . ? N2 C7 C8 112.0(7) . . ? C9 C8 C12 105.5(7) . . ? C9 C8 C7 125.2(7) . . ? C12 C8 C7 129.2(7) . . ? C9 C8 Fe1 68.7(5) . . ? C12 C8 Fe1 68.4(5) . . ? C7 C8 Fe1 125.4(5) . . ? C10 C9 C8 109.2(7) . . ? C10 C9 Fe1 70.0(5) . . ? C8 C9 Fe1 70.3(5) . . ? C10 C9 H9 125.4 . . ? C8 C9 H9 125.4 . . ? Fe1 C9 H9 125.9 . . ? C9 C10 C11 108.6(7) . . ? C9 C10 Fe1 69.8(5) . . ? C11 C10 Fe1 70.5(5) . . ? C9 C10 H10 125.7 . . ? C11 C10 H10 125.7 . . ? Fe1 C10 H10 125.6 . . ? C10 C11 C12 107.6(7) . . ? C10 C11 Fe1 69.1(5) . . ? C12 C11 Fe1 68.8(4) . . ? C10 C11 H11 126.2 . . ? C12 C11 H11 126.2 . . ? Fe1 C11 H11 127.5 . . ? C11 C12 C8 109.1(7) . . ? C11 C12 Fe1 70.8(5) . . ? C8 C12 Fe1 70.3(4) . . ? C11 C12 H12 125.5 . . ? C8 C12 H12 125.5 . . ? Fe1 C12 H12 125.0 . . ? C14 C13 C17 108.4(7) . . ? C14 C13 Fe1 69.6(5) . . ? C17 C13 Fe1 69.4(4) . . ? C14 C13 H13 125.8 . . ? C17 C13 H13 125.8 . . ? Fe1 C13 H13 126.8 . . ? C15 C14 C13 107.9(8) . . ? C15 C14 Fe1 69.4(5) . . ? C13 C14 Fe1 69.4(5) . . ? C15 C14 H14 126.1 . . ? C13 C14 H14 126.1 . . ? Fe1 C14 H14 126.7 . . ? C14 C15 C16 109.6(7) . . ? C14 C15 Fe1 69.9(5) . . ? C16 C15 Fe1 70.2(5) . . ? C14 C15 H15 125.2 . . ? C16 C15 H15 125.2 . . ? Fe1 C15 H15 126.3 . . ? C15 C16 C17 106.4(8) . . ? C15 C16 Fe1 68.4(5) . . ? C17 C16 Fe1 68.8(5) . . ? C15 C16 H16 126.8 . . ? C17 C16 H16 126.8 . . ? Fe1 C16 H16 127.6 . . ? C13 C17 C16 107.7(7) . . ? C13 C17 C18 127.3(7) . . ? C16 C17 C18 124.9(7) . . ? C13 C17 Fe1 69.0(4) . . ? C16 C17 Fe1 69.8(5) . . ? C18 C17 Fe1 125.3(5) . . ? O2 C18 N3 123.0(7) . . ? O2 C18 C17 125.1(7) . . ? N3 C18 C17 111.8(6) . . ? N4 C19 C20 126.1(8) . . ? N4 C19 C21 111.7(8) . . ? C20 C19 C21 122.2(8) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C19 118.1(7) . . ? C22 C21 H21A 107.8 . . ? C19 C21 H21A 107.8 . . ? C22 C21 H21B 107.8 . . ? C19 C21 H21B 107.8 . . ? H21A C21 H21B 107.1 . . ? C24 C22 C21 108.8(7) . . ? C24 C22 C23 111.6(7) . . ? C21 C22 C23 109.4(7) . . ? C24 C22 Sn2 111.2(6) . . ? C21 C22 Sn2 109.0(5) . . ? C23 C22 Sn2 106.9(5) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C27 C25 H25A 109.5 . . ? C27 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C27 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 H26A 109.5 . . ? C27 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C27 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C26 C27 C25 110.6(7) . . ? C26 C27 C28 111.2(7) . . ? C25 C27 C28 108.1(6) . . ? C26 C27 Sn1 109.3(5) . . ? C25 C27 Sn1 110.1(5) . . ? C28 C27 Sn1 107.5(5) . . ? C29 C28 C27 113.6(6) . . ? C29 C28 H28A 108.8 . . ? C27 C28 H28A 108.8 . . ? C29 C28 H28B 108.8 . . ? C27 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? N5 C29 C30 128.3(7) . . ? N5 C29 C28 117.2(7) . . ? C30 C29 C28 114.4(7) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O3 C31 N6 122.7(7) . . ? O3 C31 C32 123.6(8) . . ? N6 C31 C32 113.6(7) . . ? C36 C32 C33 107.0(7) . . ? C36 C32 C31 131.9(8) . . ? C33 C32 C31 121.0(8) . . ? C36 C32 Fe2 68.8(5) . . ? C33 C32 Fe2 69.3(5) . . ? C31 C32 Fe2 125.8(7) . . ? C34 C33 C32 108.2(8) . . ? C34 C33 Fe2 70.3(5) . . ? C32 C33 Fe2 69.4(5) . . ? C34 C33 H33 125.9 . . ? C32 C33 H33 125.9 . . ? Fe2 C33 H33 126.0 . . ? C33 C34 C35 109.0(8) . . ? C33 C34 Fe2 70.1(5) . . ? C35 C34 Fe2 68.9(5) . . ? C33 C34 H34 125.5 . . ? C35 C34 H34 125.5 . . ? Fe2 C34 H34 127.1 . . ? C36 C35 C34 106.5(7) . . ? C36 C35 Fe2 69.2(6) . . ? C34 C35 Fe2 69.4(5) . . ? C36 C35 H35 126.7 . . ? C34 C35 H35 126.7 . . ? Fe2 C35 H35 126.2 . . ? C35 C36 C32 109.2(8) . . ? C35 C36 Fe2 70.2(6) . . ? C32 C36 Fe2 70.2(6) . . ? C35 C36 H36 125.4 . . ? C32 C36 H36 125.4 . . ? Fe2 C36 H36 125.8 . . ? C38 C37 C41 107.7(7) . . ? C38 C37 Fe2 69.7(5) . . ? C41 C37 Fe2 70.4(5) . . ? C38 C37 H37 126.2 . . ? C41 C37 H37 126.2 . . ? Fe2 C37 H37 125.3 . . ? C39 C38 C37 107.9(8) . . ? C39 C38 Fe2 70.0(6) . . ? C37 C38 Fe2 69.5(5) . . ? C39 C38 H38 126.1 . . ? C37 C38 H38 126.1 . . ? Fe2 C38 H38 126.0 . . ? C38 C39 C40 108.7(8) . . ? C38 C39 Fe2 69.3(6) . . ? C40 C39 Fe2 70.0(6) . . ? C38 C39 H39 125.7 . . ? C40 C39 H39 125.7 . . ? Fe2 C39 H39 126.6 . . ? C39 C40 C41 107.2(7) . . ? C39 C40 Fe2 69.5(6) . . ? C41 C40 Fe2 69.8(5) . . ? C39 C40 H40 126.4 . . ? C41 C40 H40 126.4 . . ? Fe2 C40 H40 125.9 . . ? C37 C41 C40 108.6(7) . . ? C37 C41 C42 122.8(7) . . ? C40 C41 C42 128.6(7) . . ? C37 C41 Fe2 68.9(5) . . ? C40 C41 Fe2 69.7(5) . . ? C42 C41 Fe2 127.0(6) . . ? O4 C42 N7 122.8(7) . . ? O4 C42 C41 121.7(7) . . ? N7 C42 C41 115.2(7) . . ? N8 C43 C44 126.8(7) . . ? N8 C43 C45 115.1(7) . . ? C44 C43 C45 117.9(6) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C43 116.7(6) . . ? C46 C45 H45A 108.1 . . ? C43 C45 H45A 108.1 . . ? C46 C45 H45B 108.1 . . ? C43 C45 H45B 108.1 . . ? H45A C45 H45B 107.3 . . ? C45 C46 C48 111.6(6) . . ? C45 C46 C47 111.3(7) . . ? C48 C46 C47 109.5(7) . . ? C45 C46 Sn4 107.4(5) . . ? C48 C46 Sn4 110.4(5) . . ? C47 C46 Sn4 106.4(5) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Cl1 C49 Cl2 111.5(7) . . ? Cl1 C49 H49A 109.3 . . ? Cl2 C49 H49A 109.3 . . ? Cl1 C49 H49B 109.3 . . ? Cl2 C49 H49B 109.3 . . ? H49A C49 H49B 108.0 . . ? Cl3 C50 Cl4 113.5(6) . . ? Cl3 C50 H50A 108.9 . . ? Cl4 C50 H50A 108.9 . . ? Cl3 C50 H50B 108.9 . . ? Cl4 C50 H50B 108.9 . . ? H50A C50 H50B 107.7 . . ? Cl6 C51 Cl5 112.5(6) . . ? Cl6 C51 H51A 109.1 . . ? Cl5 C51 H51A 109.1 . . ? Cl6 C51 H51B 109.1 . . ? Cl5 C51 H51B 109.1 . . ? H51A C51 H51B 107.8 . . ? Cl8 C52 Cl7 98.2(7) . . ? Cl8 C52 H52A 112.1 . . ? Cl7 C52 H52A 112.1 . . ? Cl8 C52 H52B 112.1 . . ? Cl7 C52 H52B 112.1 . . ? H52A C52 H52B 109.8 . . ? C5 N1 N2 124.1(6) . . ? C5 N1 Sn3 114.9(5) . . ? N2 N1 Sn3 120.8(4) . . ? N1 N2 C7 123.0(6) . . ? N1 N2 H2 118.5 . . ? C7 N2 H2 118.5 . . ? C18 N3 N4 121.7(6) . . ? C18 N3 H3 119.2 . . ? N4 N3 H3 119.2 . . ? C19 N4 N3 119.1(7) . . ? C19 N4 Sn2 117.7(5) . . ? N3 N4 Sn2 123.2(5) . . ? C29 N5 N6 118.5(6) . . ? C29 N5 Sn1 110.4(5) . . ? N6 N5 Sn1 127.8(4) . . ? C31 N6 N5 120.4(6) . . ? C31 N6 H6 119.8 . . ? N5 N6 H6 119.8 . . ? C42 N7 N8 120.2(6) . . ? C42 N7 H7 119.9 . . ? N8 N7 H7 119.9 . . ? C43 N8 N7 119.5(7) . . ? C43 N8 Sn4 112.1(5) . . ? N7 N8 Sn4 126.9(4) . . ? Sn3 S1 Sn1 88.09(6) . . ? Sn2 S2 Sn4 87.24(7) . . ? Sn1 S3 Sn3 87.29(6) . . ? Sn4 S4 Sn2 86.85(7) . . ? Sn2 S5 Sn1 111.92(8) . . ? Sn3 S6 Sn4 111.51(7) . . ? C15 Fe1 C13 68.8(3) . . ? C15 Fe1 C14 40.8(3) . . ? C13 Fe1 C14 41.0(3) . . ? C15 Fe1 C17 69.4(3) . . ? C13 Fe1 C17 41.6(3) . . ? C14 Fe1 C17 69.7(3) . . ? C15 Fe1 C12 174.6(3) . . ? C13 Fe1 C12 111.0(3) . . ? C14 Fe1 C12 135.7(4) . . ? C17 Fe1 C12 114.3(3) . . ? C15 Fe1 C9 108.3(3) . . ? C13 Fe1 C9 144.1(3) . . ? C14 Fe1 C9 112.9(3) . . ? C17 Fe1 C9 173.4(3) . . ? C12 Fe1 C9 68.5(3) . . ? C15 Fe1 C10 112.4(3) . . ? C13 Fe1 C10 175.5(3) . . ? C14 Fe1 C10 142.6(3) . . ? C17 Fe1 C10 134.2(3) . . ? C12 Fe1 C10 68.2(3) . . ? C9 Fe1 C10 40.3(3) . . ? C15 Fe1 C16 41.4(3) . . ? C13 Fe1 C16 69.8(3) . . ? C14 Fe1 C16 69.7(4) . . ? C17 Fe1 C16 41.5(3) . . ? C12 Fe1 C16 143.9(3) . . ? C9 Fe1 C16 132.8(3) . . ? C10 Fe1 C16 108.1(3) . . ? C15 Fe1 C8 133.5(3) . . ? C13 Fe1 C8 113.9(3) . . ? C14 Fe1 C8 109.0(4) . . ? C17 Fe1 C8 144.9(3) . . ? C12 Fe1 C8 41.3(3) . . ? C9 Fe1 C8 41.0(3) . . ? C10 Fe1 C8 68.7(3) . . ? C16 Fe1 C8 173.3(3) . . ? C15 Fe1 C11 143.2(4) . . ? C13 Fe1 C11 136.2(3) . . ? C14 Fe1 C11 175.9(4) . . ? C17 Fe1 C11 110.0(3) . . ? C12 Fe1 C11 40.4(3) . . ? C9 Fe1 C11 67.9(3) . . ? C10 Fe1 C11 40.4(3) . . ? C16 Fe1 C11 112.9(3) . . ? C8 Fe1 C11 68.8(3) . . ? C38 Fe2 C37 40.8(3) . . ? C38 Fe2 C36 170.7(3) . . ? C37 Fe2 C36 134.5(4) . . ? C38 Fe2 C39 40.7(3) . . ? C37 Fe2 C39 68.5(4) . . ? C36 Fe2 C39 148.6(3) . . ? C38 Fe2 C33 110.6(4) . . ? C37 Fe2 C33 143.2(3) . . ? C36 Fe2 C33 69.1(4) . . ? C39 Fe2 C33 105.6(4) . . ? C38 Fe2 C41 68.2(4) . . ? C37 Fe2 C41 40.7(3) . . ? C36 Fe2 C41 113.5(3) . . ? C39 Fe2 C41 67.8(4) . . ? C33 Fe2 C41 171.5(4) . . ? C38 Fe2 C32 144.0(4) . . ? C37 Fe2 C32 174.8(3) . . ? C36 Fe2 C32 41.1(3) . . ? C39 Fe2 C32 114.3(4) . . ? C33 Fe2 C32 41.3(3) . . ? C41 Fe2 C32 135.4(3) . . ? C38 Fe2 C40 68.7(4) . . ? C37 Fe2 C40 68.8(3) . . ? C36 Fe2 C40 119.0(3) . . ? C39 Fe2 C40 40.5(3) . . ? C33 Fe2 C40 131.0(4) . . ? C41 Fe2 C40 40.5(3) . . ? C32 Fe2 C40 110.2(3) . . ? C38 Fe2 C35 130.2(3) . . ? C37 Fe2 C35 109.2(4) . . ? C36 Fe2 C35 40.6(3) . . ? C39 Fe2 C35 168.3(3) . . ? C33 Fe2 C35 69.1(4) . . ? C41 Fe2 C35 118.5(3) . . ? C32 Fe2 C35 69.0(4) . . ? C40 Fe2 C35 150.4(3) . . ? C38 Fe2 C34 105.0(4) . . ? C37 Fe2 C34 114.0(3) . . ? C36 Fe2 C34 68.6(4) . . ? C39 Fe2 C34 127.8(4) . . ? C33 Fe2 C34 39.7(3) . . ? C41 Fe2 C34 148.7(3) . . ? C32 Fe2 C34 68.2(3) . . ? C40 Fe2 C34 167.4(4) . . ? C35 Fe2 C34 41.7(3) . . ? C27 Sn1 S3 118.4(2) . . ? C27 Sn1 S5 105.3(2) . . ? S3 Sn1 S5 129.66(7) . . ? C27 Sn1 N5 73.4(2) . . ? S3 Sn1 N5 86.34(15) . . ? S5 Sn1 N5 83.05(16) . . ? C27 Sn1 S1 105.2(2) . . ? S3 Sn1 S1 91.86(7) . . ? S5 Sn1 S1 100.10(7) . . ? N5 Sn1 S1 176.83(17) . . ? C22 Sn2 N4 76.1(3) . . ? C22 Sn2 S2 119.1(2) . . ? N4 Sn2 S2 85.77(17) . . ? C22 Sn2 S5 114.7(2) . . ? N4 Sn2 S5 79.34(16) . . ? S2 Sn2 S5 118.05(7) . . ? C22 Sn2 S4 104.4(2) . . ? N4 Sn2 S4 178.84(17) . . ? S2 Sn2 S4 93.08(7) . . ? S5 Sn2 S4 101.36(7) . . ? C3 Sn3 S1 122.4(2) . . ? C3 Sn3 N1 75.0(3) . . ? S1 Sn3 N1 84.06(15) . . ? C3 Sn3 S6 110.7(2) . . ? S1 Sn3 S6 117.42(7) . . ? N1 Sn3 S6 79.87(15) . . ? C3 Sn3 S3 106.1(2) . . ? S1 Sn3 S3 92.07(6) . . ? N1 Sn3 S3 175.88(15) . . ? S6 Sn3 S3 103.25(6) . . ? C46 Sn4 S4 120.2(2) . . ? C46 Sn4 N8 73.2(3) . . ? S4 Sn4 N8 83.89(16) . . ? C46 Sn4 S6 103.1(2) . . ? S4 Sn4 S6 129.88(7) . . ? N8 Sn4 S6 86.02(15) . . ? C46 Sn4 S2 106.2(2) . . ? S4 Sn4 S2 92.35(7) . . ? N8 Sn4 S2 175.04(16) . . ? S6 Sn4 S2 98.88(7) . . ? Cl11 C53 Cl10 117.9(11) . . ? Cl11 C53 Cl9 133.0(10) . . ? Cl10 C53 Cl9 66.7(6) . . ? Cl11 C53 Cl9B 51.5(5) . . ? Cl10 C53 Cl9B 115.7(9) . . ? Cl9 C53 Cl9B 83.2(7) . . ? Cl11 C53 H53A 104.0 . . ? Cl10 C53 H53A 130.0 . . ? Cl9 C53 H53A 104.0 . . ? Cl9B C53 H53A 111.3 . . ? Cl11 C53 H53B 104.0 . . ? Cl10 C53 H53B 41.1 . . ? Cl9 C53 H53B 104.0 . . ? Cl9B C53 H53B 139.6 . . ? H53A C53 H53B 105.4 . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C3 C4 C5 -158.0(7) . . . . ? C2 C3 C4 C5 80.3(8) . . . . ? Sn3 C3 C4 C5 -35.4(8) . . . . ? C3 C4 C5 N1 24.0(10) . . . . ? C3 C4 C5 C6 -156.7(7) . . . . ? O1 C7 C8 C9 27.6(12) . . . . ? N2 C7 C8 C9 -149.1(7) . . . . ? O1 C7 C8 C12 -149.8(8) . . . . ? N2 C7 C8 C12 33.6(11) . . . . ? O1 C7 C8 Fe1 -59.9(10) . . . . ? N2 C7 C8 Fe1 123.4(6) . . . . ? C12 C8 C9 C10 -0.6(8) . . . . ? C7 C8 C9 C10 -178.5(7) . . . . ? Fe1 C8 C9 C10 -59.4(6) . . . . ? C12 C8 C9 Fe1 58.8(5) . . . . ? C7 C8 C9 Fe1 -119.1(8) . . . . ? C8 C9 C10 C11 -0.5(9) . . . . ? Fe1 C9 C10 C11 -60.1(6) . . . . ? C8 C9 C10 Fe1 59.6(5) . . . . ? C9 C10 C11 C12 1.5(9) . . . . ? Fe1 C10 C11 C12 -58.1(5) . . . . ? C9 C10 C11 Fe1 59.6(6) . . . . ? C10 C11 C12 C8 -1.9(9) . . . . ? Fe1 C11 C12 C8 -60.2(5) . . . . ? C10 C11 C12 Fe1 58.3(5) . . . . ? C9 C8 C12 C11 1.5(8) . . . . ? C7 C8 C12 C11 179.3(8) . . . . ? Fe1 C8 C12 C11 60.5(5) . . . . ? C9 C8 C12 Fe1 -59.0(5) . . . . ? C7 C8 C12 Fe1 118.8(8) . . . . ? C17 C13 C14 C15 0.2(9) . . . . ? Fe1 C13 C14 C15 58.9(6) . . . . ? C17 C13 C14 Fe1 -58.7(5) . . . . ? C13 C14 C15 C16 0.2(10) . . . . ? Fe1 C14 C15 C16 59.1(6) . . . . ? C13 C14 C15 Fe1 -58.9(6) . . . . ? C14 C15 C16 C17 -0.4(9) . . . . ? Fe1 C15 C16 C17 58.5(5) . . . . ? C14 C15 C16 Fe1 -58.9(6) . . . . ? C14 C13 C17 C16 -0.4(9) . . . . ? Fe1 C13 C17 C16 -59.2(5) . . . . ? C14 C13 C17 C18 177.9(7) . . . . ? Fe1 C13 C17 C18 119.1(8) . . . . ? C14 C13 C17 Fe1 58.8(6) . . . . ? C15 C16 C17 C13 0.5(9) . . . . ? Fe1 C16 C17 C13 58.7(5) . . . . ? C15 C16 C17 C18 -177.9(7) . . . . ? Fe1 C16 C17 C18 -119.6(8) . . . . ? C15 C16 C17 Fe1 -58.3(5) . . . . ? C13 C17 C18 O2 -151.3(8) . . . . ? C16 C17 C18 O2 26.7(12) . . . . ? Fe1 C17 C18 O2 -62.0(10) . . . . ? C13 C17 C18 N3 32.4(11) . . . . ? C16 C17 C18 N3 -149.6(7) . . . . ? Fe1 C17 C18 N3 121.7(6) . . . . ? N4 C19 C21 C22 24.4(11) . . . . ? C20 C19 C21 C22 -153.2(8) . . . . ? C19 C21 C22 C24 -153.0(8) . . . . ? C19 C21 C22 C23 84.9(9) . . . . ? C19 C21 C22 Sn2 -31.6(10) . . . . ? C26 C27 C28 C29 -80.1(8) . . . . ? C25 C27 C28 C29 158.3(7) . . . . ? Sn1 C27 C28 C29 39.5(8) . . . . ? C27 C28 C29 N5 -11.6(11) . . . . ? C27 C28 C29 C30 172.0(7) . . . . ? O3 C31 C32 C36 179.1(10) . . . . ? N6 C31 C32 C36 3.7(15) . . . . ? O3 C31 C32 C33 -2.5(15) . . . . ? N6 C31 C32 C33 -178.0(8) . . . . ? O3 C31 C32 Fe2 -88.2(10) . . . . ? N6 C31 C32 Fe2 96.4(9) . . . . ? C36 C32 C33 C34 -1.2(11) . . . . ? C31 C32 C33 C34 -179.9(9) . . . . ? Fe2 C32 C33 C34 -59.8(7) . . . . ? C36 C32 C33 Fe2 58.6(7) . . . . ? C31 C32 C33 Fe2 -120.1(9) . . . . ? C32 C33 C34 C35 1.3(11) . . . . ? Fe2 C33 C34 C35 -58.0(7) . . . . ? C32 C33 C34 Fe2 59.3(7) . . . . ? C33 C34 C35 C36 -0.8(11) . . . . ? Fe2 C34 C35 C36 -59.5(7) . . . . ? C33 C34 C35 Fe2 58.7(7) . . . . ? C34 C35 C36 C32 0.1(11) . . . . ? Fe2 C35 C36 C32 -59.5(7) . . . . ? C34 C35 C36 Fe2 59.6(7) . . . . ? C33 C32 C36 C35 0.7(11) . . . . ? C31 C32 C36 C35 179.2(10) . . . . ? Fe2 C32 C36 C35 59.6(7) . . . . ? C33 C32 C36 Fe2 -58.9(7) . . . . ? C31 C32 C36 Fe2 119.6(11) . . . . ? C41 C37 C38 C39 0.7(12) . . . . ? Fe2 C37 C38 C39 -59.8(8) . . . . ? C41 C37 C38 Fe2 60.5(6) . . . . ? C37 C38 C39 C40 0.3(12) . . . . ? Fe2 C38 C39 C40 -59.1(8) . . . . ? C37 C38 C39 Fe2 59.4(7) . . . . ? C38 C39 C40 C41 -1.2(12) . . . . ? Fe2 C39 C40 C41 -59.9(7) . . . . ? C38 C39 C40 Fe2 58.7(8) . . . . ? C38 C37 C41 C40 -1.5(11) . . . . ? Fe2 C37 C41 C40 58.5(6) . . . . ? C38 C37 C41 C42 178.7(8) . . . . ? Fe2 C37 C41 C42 -121.3(8) . . . . ? C38 C37 C41 Fe2 -60.0(7) . . . . ? C39 C40 C41 C37 1.7(11) . . . . ? Fe2 C40 C41 C37 -58.0(6) . . . . ? C39 C40 C41 C42 -178.6(9) . . . . ? Fe2 C40 C41 C42 121.7(9) . . . . ? C39 C40 C41 Fe2 59.7(7) . . . . ? C37 C41 C42 O4 0.7(13) . . . . ? C40 C41 C42 O4 -179.0(9) . . . . ? Fe2 C41 C42 O4 -86.3(9) . . . . ? C37 C41 C42 N7 -172.2(8) . . . . ? C40 C41 C42 N7 8.2(13) . . . . ? Fe2 C41 C42 N7 100.8(8) . . . . ? N8 C43 C45 C46 -16.2(10) . . . . ? C44 C43 C45 C46 168.1(7) . . . . ? C43 C45 C46 C48 160.9(6) . . . . ? C43 C45 C46 C47 -76.3(8) . . . . ? C43 C45 C46 Sn4 39.8(8) . . . . ? C6 C5 N1 N2 -3.9(11) . . . . ? C4 C5 N1 N2 175.3(6) . . . . ? C6 C5 N1 Sn3 180.0(5) . . . . ? C4 C5 N1 Sn3 -0.8(8) . . . . ? C5 N1 N2 C7 -64.7(10) . . . . ? Sn3 N1 N2 C7 111.2(6) . . . . ? O1 C7 N2 N1 20.7(11) . . . . ? C8 C7 N2 N1 -162.6(6) . . . . ? O2 C18 N3 N4 25.1(11) . . . . ? C17 C18 N3 N4 -158.5(6) . . . . ? C20 C19 N4 N3 -5.5(12) . . . . ? C21 C19 N4 N3 177.0(6) . . . . ? C20 C19 N4 Sn2 172.8(7) . . . . ? C21 C19 N4 Sn2 -4.7(9) . . . . ? C18 N3 N4 C19 -68.8(9) . . . . ? C18 N3 N4 Sn2 113.0(6) . . . . ? C30 C29 N5 N6 -4.3(13) . . . . ? C28 C29 N5 N6 179.9(7) . . . . ? C30 C29 N5 Sn1 156.7(7) . . . . ? C28 C29 N5 Sn1 -19.1(9) . . . . ? O3 C31 N6 N5 15.0(13) . . . . ? C32 C31 N6 N5 -169.5(7) . . . . ? C29 N5 N6 C31 -65.5(10) . . . . ? Sn1 N5 N6 C31 137.2(6) . . . . ? O4 C42 N7 N8 17.8(12) . . . . ? C41 C42 N7 N8 -169.4(7) . . . . ? C44 C43 N8 N7 -5.7(11) . . . . ? C45 C43 N8 N7 179.0(6) . . . . ? C44 C43 N8 Sn4 161.4(6) . . . . ? C45 C43 N8 Sn4 -13.9(8) . . . . ? C42 N7 N8 C43 -64.9(10) . . . . ? C42 N7 N8 Sn4 130.1(6) . . . . ? C14 C15 Fe1 C13 37.8(5) . . . . ? C16 C15 Fe1 C13 -83.0(5) . . . . ? C16 C15 Fe1 C14 -120.8(7) . . . . ? C14 C15 Fe1 C17 82.4(5) . . . . ? C16 C15 Fe1 C17 -38.4(5) . . . . ? C14 C15 Fe1 C12 -52(4) . . . . ? C16 C15 Fe1 C12 -173(3) . . . . ? C14 C15 Fe1 C9 -104.1(5) . . . . ? C16 C15 Fe1 C9 135.1(5) . . . . ? C14 C15 Fe1 C10 -146.9(5) . . . . ? C16 C15 Fe1 C10 92.3(5) . . . . ? C14 C15 Fe1 C16 120.8(7) . . . . ? C14 C15 Fe1 C8 -65.6(6) . . . . ? C16 C15 Fe1 C8 173.6(4) . . . . ? C14 C15 Fe1 C11 178.6(5) . . . . ? C16 C15 Fe1 C11 57.8(7) . . . . ? C14 C13 Fe1 C15 -37.6(5) . . . . ? C17 C13 Fe1 C15 82.4(5) . . . . ? C17 C13 Fe1 C14 119.9(7) . . . . ? C14 C13 Fe1 C17 -119.9(7) . . . . ? C14 C13 Fe1 C12 136.7(5) . . . . ? C17 C13 Fe1 C12 -103.4(5) . . . . ? C14 C13 Fe1 C9 54.7(8) . . . . ? C17 C13 Fe1 C9 174.6(5) . . . . ? C14 C13 Fe1 C10 -144(4) . . . . ? C17 C13 Fe1 C10 -24(4) . . . . ? C14 C13 Fe1 C16 -82.0(6) . . . . ? C17 C13 Fe1 C16 38.0(5) . . . . ? C14 C13 Fe1 C8 91.9(6) . . . . ? C17 C13 Fe1 C8 -148.1(4) . . . . ? C14 C13 Fe1 C11 175.6(5) . . . . ? C17 C13 Fe1 C11 -64.5(6) . . . . ? C13 C14 Fe1 C15 119.5(7) . . . . ? C15 C14 Fe1 C13 -119.5(7) . . . . ? C15 C14 Fe1 C17 -81.6(5) . . . . ? C13 C14 Fe1 C17 37.8(5) . . . . ? C15 C14 Fe1 C12 173.9(5) . . . . ? C13 C14 Fe1 C12 -66.6(7) . . . . ? C15 C14 Fe1 C9 91.8(5) . . . . ? C13 C14 Fe1 C9 -148.7(5) . . . . ? C15 C14 Fe1 C10 56.2(8) . . . . ? C13 C14 Fe1 C10 175.6(5) . . . . ? C15 C14 Fe1 C16 -37.3(5) . . . . ? C13 C14 Fe1 C16 82.2(5) . . . . ? C15 C14 Fe1 C8 135.7(5) . . . . ? C13 C14 Fe1 C8 -104.9(5) . . . . ? C15 C14 Fe1 C11 -168(5) . . . . ? C13 C14 Fe1 C11 -48(5) . . . . ? C13 C17 Fe1 C15 -81.0(5) . . . . ? C16 C17 Fe1 C15 38.3(5) . . . . ? C18 C17 Fe1 C15 157.5(8) . . . . ? C16 C17 Fe1 C13 119.3(7) . . . . ? C18 C17 Fe1 C13 -121.6(9) . . . . ? C13 C17 Fe1 C14 -37.3(5) . . . . ? C16 C17 Fe1 C14 82.0(5) . . . . ? C18 C17 Fe1 C14 -158.9(8) . . . . ? C13 C17 Fe1 C12 94.8(5) . . . . ? C16 C17 Fe1 C12 -145.9(5) . . . . ? C18 C17 Fe1 C12 -26.8(8) . . . . ? C13 C17 Fe1 C9 -151(3) . . . . ? C16 C17 Fe1 C9 -32(3) . . . . ? C18 C17 Fe1 C9 87(3) . . . . ? C13 C17 Fe1 C10 177.4(5) . . . . ? C16 C17 Fe1 C10 -63.3(6) . . . . ? C18 C17 Fe1 C10 55.8(8) . . . . ? C13 C17 Fe1 C16 -119.3(7) . . . . ? C18 C17 Fe1 C16 119.1(9) . . . . ? C13 C17 Fe1 C8 57.1(7) . . . . ? C16 C17 Fe1 C8 176.4(6) . . . . ? C18 C17 Fe1 C8 -64.4(9) . . . . ? C13 C17 Fe1 C11 138.4(5) . . . . ? C16 C17 Fe1 C11 -102.4(5) . . . . ? C18 C17 Fe1 C11 16.8(8) . . . . ? C11 C12 Fe1 C15 -134(3) . . . . ? C8 C12 Fe1 C15 -15(4) . . . . ? C11 C12 Fe1 C13 137.8(5) . . . . ? C8 C12 Fe1 C13 -102.7(5) . . . . ? C11 C12 Fe1 C14 178.0(5) . . . . ? C8 C12 Fe1 C14 -62.5(6) . . . . ? C11 C12 Fe1 C17 92.7(5) . . . . ? C8 C12 Fe1 C17 -147.8(4) . . . . ? C11 C12 Fe1 C9 -80.8(5) . . . . ? C8 C12 Fe1 C9 38.7(4) . . . . ? C11 C12 Fe1 C10 -37.3(5) . . . . ? C8 C12 Fe1 C10 82.1(5) . . . . ? C11 C12 Fe1 C16 53.6(7) . . . . ? C8 C12 Fe1 C16 173.1(5) . . . . ? C11 C12 Fe1 C8 -119.5(6) . . . . ? C8 C12 Fe1 C11 119.5(6) . . . . ? C10 C9 Fe1 C15 -103.3(5) . . . . ? C8 C9 Fe1 C15 136.5(5) . . . . ? C10 C9 Fe1 C13 177.7(5) . . . . ? C8 C9 Fe1 C13 57.6(7) . . . . ? C10 C9 Fe1 C14 -146.8(5) . . . . ? C8 C9 Fe1 C14 93.1(5) . . . . ? C10 C9 Fe1 C17 -35(3) . . . . ? C8 C9 Fe1 C17 -155(3) . . . . ? C10 C9 Fe1 C12 81.2(5) . . . . ? C8 C9 Fe1 C12 -38.9(4) . . . . ? C8 C9 Fe1 C10 -120.1(7) . . . . ? C10 C9 Fe1 C16 -63.8(6) . . . . ? C8 C9 Fe1 C16 176.1(5) . . . . ? C10 C9 Fe1 C8 120.1(7) . . . . ? C10 C9 Fe1 C11 37.6(5) . . . . ? C8 C9 Fe1 C11 -82.6(5) . . . . ? C9 C10 Fe1 C15 92.2(5) . . . . ? C11 C10 Fe1 C15 -148.4(5) . . . . ? C9 C10 Fe1 C13 -163(4) . . . . ? C11 C10 Fe1 C13 -44(4) . . . . ? C9 C10 Fe1 C14 56.3(8) . . . . ? C11 C10 Fe1 C14 175.6(6) . . . . ? C9 C10 Fe1 C17 174.7(5) . . . . ? C11 C10 Fe1 C17 -65.9(6) . . . . ? C9 C10 Fe1 C12 -82.0(5) . . . . ? C11 C10 Fe1 C12 37.3(5) . . . . ? C11 C10 Fe1 C9 119.4(7) . . . . ? C9 C10 Fe1 C16 136.2(5) . . . . ? C11 C10 Fe1 C16 -104.4(5) . . . . ? C9 C10 Fe1 C8 -37.5(5) . . . . ? C11 C10 Fe1 C8 81.9(5) . . . . ? C9 C10 Fe1 C11 -119.4(7) . . . . ? C17 C16 Fe1 C15 -118.7(7) . . . . ? C15 C16 Fe1 C13 80.6(5) . . . . ? C17 C16 Fe1 C13 -38.1(5) . . . . ? C15 C16 Fe1 C14 36.7(5) . . . . ? C17 C16 Fe1 C14 -81.9(5) . . . . ? C15 C16 Fe1 C17 118.7(7) . . . . ? C15 C16 Fe1 C12 178.9(5) . . . . ? C17 C16 Fe1 C12 60.2(7) . . . . ? C15 C16 Fe1 C9 -66.1(6) . . . . ? C17 C16 Fe1 C9 175.3(5) . . . . ? C15 C16 Fe1 C10 -103.7(5) . . . . ? C17 C16 Fe1 C10 137.7(5) . . . . ? C15 C16 Fe1 C8 -44(3) . . . . ? C17 C16 Fe1 C8 -162(3) . . . . ? C15 C16 Fe1 C11 -146.6(5) . . . . ? C17 C16 Fe1 C11 94.7(5) . . . . ? C9 C8 Fe1 C15 -64.3(6) . . . . ? C12 C8 Fe1 C15 178.1(5) . . . . ? C7 C8 Fe1 C15 54.6(8) . . . . ? C9 C8 Fe1 C13 -147.2(5) . . . . ? C12 C8 Fe1 C13 95.2(5) . . . . ? C7 C8 Fe1 C13 -28.3(7) . . . . ? C9 C8 Fe1 C14 -103.3(5) . . . . ? C12 C8 Fe1 C14 139.1(5) . . . . ? C7 C8 Fe1 C14 15.6(7) . . . . ? C9 C8 Fe1 C17 175.2(5) . . . . ? C12 C8 Fe1 C17 57.6(7) . . . . ? C7 C8 Fe1 C17 -65.9(9) . . . . ? C9 C8 Fe1 C12 117.6(6) . . . . ? C7 C8 Fe1 C12 -123.5(8) . . . . ? C12 C8 Fe1 C9 -117.6(6) . . . . ? C7 C8 Fe1 C9 118.9(8) . . . . ? C9 C8 Fe1 C10 36.9(4) . . . . ? C12 C8 Fe1 C10 -80.8(5) . . . . ? C7 C8 Fe1 C10 155.7(7) . . . . ? C9 C8 Fe1 C16 -25(3) . . . . ? C12 C8 Fe1 C16 -143(3) . . . . ? C7 C8 Fe1 C16 94(3) . . . . ? C9 C8 Fe1 C11 80.4(5) . . . . ? C12 C8 Fe1 C11 -37.3(4) . . . . ? C7 C8 Fe1 C11 -160.8(7) . . . . ? C10 C11 Fe1 C15 53.9(8) . . . . ? C12 C11 Fe1 C15 173.6(5) . . . . ? C10 C11 Fe1 C13 175.5(5) . . . . ? C12 C11 Fe1 C13 -64.8(6) . . . . ? C10 C11 Fe1 C14 -139(5) . . . . ? C12 C11 Fe1 C14 -20(5) . . . . ? C10 C11 Fe1 C17 135.9(5) . . . . ? C12 C11 Fe1 C17 -104.4(5) . . . . ? C10 C11 Fe1 C12 -119.7(7) . . . . ? C10 C11 Fe1 C9 -37.4(5) . . . . ? C12 C11 Fe1 C9 82.3(5) . . . . ? C12 C11 Fe1 C10 119.7(7) . . . . ? C10 C11 Fe1 C16 91.3(5) . . . . ? C12 C11 Fe1 C16 -149.0(5) . . . . ? C10 C11 Fe1 C8 -81.7(5) . . . . ? C12 C11 Fe1 C8 38.0(4) . . . . ? C39 C38 Fe2 C37 119.0(8) . . . . ? C39 C38 Fe2 C36 -177(2) . . . . ? C37 C38 Fe2 C36 64(2) . . . . ? C37 C38 Fe2 C39 -119.0(8) . . . . ? C39 C38 Fe2 C33 -90.1(6) . . . . ? C37 C38 Fe2 C33 150.9(5) . . . . ? C39 C38 Fe2 C41 80.8(6) . . . . ? C37 C38 Fe2 C41 -38.2(5) . . . . ? C39 C38 Fe2 C32 -58.2(8) . . . . ? C37 C38 Fe2 C32 -177.1(6) . . . . ? C39 C38 Fe2 C40 37.1(5) . . . . ? C37 C38 Fe2 C40 -81.9(5) . . . . ? C39 C38 Fe2 C35 -169.7(5) . . . . ? C37 C38 Fe2 C35 71.4(7) . . . . ? C39 C38 Fe2 C34 -131.5(5) . . . . ? C37 C38 Fe2 C34 109.5(5) . . . . ? C41 C37 Fe2 C38 -118.4(7) . . . . ? C38 C37 Fe2 C36 -168.2(5) . . . . ? C41 C37 Fe2 C36 73.4(7) . . . . ? C38 C37 Fe2 C39 37.8(5) . . . . ? C41 C37 Fe2 C39 -80.6(6) . . . . ? C38 C37 Fe2 C33 -49.5(9) . . . . ? C41 C37 Fe2 C33 -167.9(6) . . . . ? C38 C37 Fe2 C41 118.4(7) . . . . ? C38 C37 Fe2 C32 161(4) . . . . ? C41 C37 Fe2 C32 43(4) . . . . ? C38 C37 Fe2 C40 81.5(6) . . . . ? C41 C37 Fe2 C40 -36.9(5) . . . . ? C38 C37 Fe2 C35 -130.0(5) . . . . ? C41 C37 Fe2 C35 111.6(5) . . . . ? C38 C37 Fe2 C34 -85.3(6) . . . . ? C41 C37 Fe2 C34 156.4(5) . . . . ? C35 C36 Fe2 C38 8(2) . . . . ? C32 C36 Fe2 C38 128(2) . . . . ? C35 C36 Fe2 C37 64.0(7) . . . . ? C32 C36 Fe2 C37 -176.0(5) . . . . ? C35 C36 Fe2 C39 -167.6(6) . . . . ? C32 C36 Fe2 C39 -47.5(9) . . . . ? C35 C36 Fe2 C33 -81.8(5) . . . . ? C32 C36 Fe2 C33 38.2(5) . . . . ? C35 C36 Fe2 C41 106.9(5) . . . . ? C32 C36 Fe2 C41 -133.0(5) . . . . ? C35 C36 Fe2 C32 -120.1(7) . . . . ? C35 C36 Fe2 C40 151.9(5) . . . . ? C32 C36 Fe2 C40 -88.0(5) . . . . ? C32 C36 Fe2 C35 120.1(7) . . . . ? C35 C36 Fe2 C34 -39.2(5) . . . . ? C32 C36 Fe2 C34 80.9(5) . . . . ? C40 C39 Fe2 C38 120.1(8) . . . . ? C38 C39 Fe2 C37 -37.9(5) . . . . ? C40 C39 Fe2 C37 82.2(5) . . . . ? C38 C39 Fe2 C36 178.9(6) . . . . ? C40 C39 Fe2 C36 -61.0(9) . . . . ? C38 C39 Fe2 C33 103.7(6) . . . . ? C40 C39 Fe2 C33 -136.2(5) . . . . ? C38 C39 Fe2 C41 -81.9(6) . . . . ? C40 C39 Fe2 C41 38.2(5) . . . . ? C38 C39 Fe2 C32 146.8(5) . . . . ? C40 C39 Fe2 C32 -93.1(5) . . . . ? C38 C39 Fe2 C40 -120.1(8) . . . . ? C38 C39 Fe2 C35 42.8(19) . . . . ? C40 C39 Fe2 C35 162.9(15) . . . . ? C38 C39 Fe2 C34 66.3(7) . . . . ? C40 C39 Fe2 C34 -173.5(5) . . . . ? C34 C33 Fe2 C38 -88.8(6) . . . . ? C32 C33 Fe2 C38 151.9(5) . . . . ? C34 C33 Fe2 C37 -56.7(9) . . . . ? C32 C33 Fe2 C37 -176.0(6) . . . . ? C34 C33 Fe2 C36 81.3(6) . . . . ? C32 C33 Fe2 C36 -38.0(5) . . . . ? C34 C33 Fe2 C39 -131.4(6) . . . . ? C32 C33 Fe2 C39 109.3(6) . . . . ? C34 C33 Fe2 C41 -169(2) . . . . ? C32 C33 Fe2 C41 72(3) . . . . ? C34 C33 Fe2 C32 119.3(8) . . . . ? C34 C33 Fe2 C40 -167.9(6) . . . . ? C32 C33 Fe2 C40 72.8(7) . . . . ? C34 C33 Fe2 C35 37.7(6) . . . . ? C32 C33 Fe2 C35 -81.6(6) . . . . ? C32 C33 Fe2 C34 -119.3(8) . . . . ? C37 C41 Fe2 C38 38.3(5) . . . . ? C40 C41 Fe2 C38 -82.2(5) . . . . ? C42 C41 Fe2 C38 154.1(7) . . . . ? C40 C41 Fe2 C37 -120.5(7) . . . . ? C42 C41 Fe2 C37 115.8(9) . . . . ? C37 C41 Fe2 C36 -131.8(5) . . . . ? C40 C41 Fe2 C36 107.7(5) . . . . ? C42 C41 Fe2 C36 -16.1(8) . . . . ? C37 C41 Fe2 C39 82.3(6) . . . . ? C40 C41 Fe2 C39 -38.2(5) . . . . ? C42 C41 Fe2 C39 -161.9(8) . . . . ? C37 C41 Fe2 C33 122(2) . . . . ? C40 C41 Fe2 C33 1(3) . . . . ? C42 C41 Fe2 C33 -122(2) . . . . ? C37 C41 Fe2 C32 -175.0(6) . . . . ? C40 C41 Fe2 C32 64.5(7) . . . . ? C42 C41 Fe2 C32 -59.2(9) . . . . ? C37 C41 Fe2 C40 120.5(7) . . . . ? C42 C41 Fe2 C40 -123.7(9) . . . . ? C37 C41 Fe2 C35 -86.8(6) . . . . ? C40 C41 Fe2 C35 152.7(5) . . . . ? C42 C41 Fe2 C35 29.0(8) . . . . ? C37 C41 Fe2 C34 -44.7(9) . . . . ? C40 C41 Fe2 C34 -165.2(7) . . . . ? C42 C41 Fe2 C34 71.1(10) . . . . ? C36 C32 Fe2 C38 -167.5(6) . . . . ? C33 C32 Fe2 C38 -48.7(8) . . . . ? C31 C32 Fe2 C38 65.3(9) . . . . ? C36 C32 Fe2 C37 34(4) . . . . ? C33 C32 Fe2 C37 152(4) . . . . ? C31 C32 Fe2 C37 -94(4) . . . . ? C33 C32 Fe2 C36 118.9(7) . . . . ? C31 C32 Fe2 C36 -127.1(9) . . . . ? C36 C32 Fe2 C39 155.0(5) . . . . ? C33 C32 Fe2 C39 -86.1(6) . . . . ? C31 C32 Fe2 C39 27.9(8) . . . . ? C36 C32 Fe2 C33 -118.9(7) . . . . ? C31 C32 Fe2 C33 114.0(9) . . . . ? C36 C32 Fe2 C41 72.7(7) . . . . ? C33 C32 Fe2 C41 -168.5(6) . . . . ? C31 C32 Fe2 C41 -54.5(9) . . . . ? C36 C32 Fe2 C40 111.3(5) . . . . ? C33 C32 Fe2 C40 -129.8(6) . . . . ? C31 C32 Fe2 C40 -15.8(8) . . . . ? C36 C32 Fe2 C35 -37.1(5) . . . . ? C33 C32 Fe2 C35 81.8(6) . . . . ? C31 C32 Fe2 C35 -164.2(8) . . . . ? C36 C32 Fe2 C34 -82.0(5) . . . . ? C33 C32 Fe2 C34 36.8(6) . . . . ? C31 C32 Fe2 C34 150.8(8) . . . . ? C39 C40 Fe2 C38 -37.3(5) . . . . ? C41 C40 Fe2 C38 81.0(5) . . . . ? C39 C40 Fe2 C37 -81.2(5) . . . . ? C41 C40 Fe2 C37 37.0(5) . . . . ? C39 C40 Fe2 C36 148.6(5) . . . . ? C41 C40 Fe2 C36 -93.1(5) . . . . ? C41 C40 Fe2 C39 118.3(7) . . . . ? C39 C40 Fe2 C33 62.0(7) . . . . ? C41 C40 Fe2 C33 -179.7(5) . . . . ? C39 C40 Fe2 C41 -118.3(7) . . . . ? C39 C40 Fe2 C32 104.2(5) . . . . ? C41 C40 Fe2 C32 -137.5(5) . . . . ? C39 C40 Fe2 C35 -173.1(6) . . . . ? C41 C40 Fe2 C35 -54.8(9) . . . . ? C39 C40 Fe2 C34 24.1(18) . . . . ? C41 C40 Fe2 C34 142.4(15) . . . . ? C36 C35 Fe2 C38 -178.3(5) . . . . ? C34 C35 Fe2 C38 63.8(6) . . . . ? C36 C35 Fe2 C37 -137.3(5) . . . . ? C34 C35 Fe2 C37 104.8(5) . . . . ? C34 C35 Fe2 C36 -117.9(7) . . . . ? C36 C35 Fe2 C39 146.3(16) . . . . ? C34 C35 Fe2 C39 28.4(19) . . . . ? C36 C35 Fe2 C33 81.9(5) . . . . ? C34 C35 Fe2 C33 -36.0(5) . . . . ? C36 C35 Fe2 C41 -93.7(5) . . . . ? C34 C35 Fe2 C41 148.4(5) . . . . ? C36 C35 Fe2 C32 37.5(5) . . . . ? C34 C35 Fe2 C32 -80.4(5) . . . . ? C36 C35 Fe2 C40 -56.6(9) . . . . ? C34 C35 Fe2 C40 -174.5(6) . . . . ? C36 C35 Fe2 C34 117.9(7) . . . . ? C33 C34 Fe2 C38 104.4(6) . . . . ? C35 C34 Fe2 C38 -134.9(5) . . . . ? C33 C34 Fe2 C37 146.8(6) . . . . ? C35 C34 Fe2 C37 -92.4(6) . . . . ? C33 C34 Fe2 C36 -82.7(6) . . . . ? C35 C34 Fe2 C36 38.1(5) . . . . ? C33 C34 Fe2 C39 66.2(7) . . . . ? C35 C34 Fe2 C39 -173.0(5) . . . . ? C35 C34 Fe2 C33 120.8(8) . . . . ? C33 C34 Fe2 C41 176.9(7) . . . . ? C35 C34 Fe2 C41 -62.3(9) . . . . ? C33 C34 Fe2 C32 -38.3(6) . . . . ? C35 C34 Fe2 C32 82.5(5) . . . . ? C33 C34 Fe2 C40 46.6(19) . . . . ? C35 C34 Fe2 C40 167.3(15) . . . . ? C33 C34 Fe2 C35 -120.8(8) . . . . ? C26 C27 Sn1 S3 9.8(6) . . . . ? C25 C27 Sn1 S3 131.4(5) . . . . ? C28 C27 Sn1 S3 -111.1(5) . . . . ? C26 C27 Sn1 S5 163.8(5) . . . . ? C25 C27 Sn1 S5 -74.5(6) . . . . ? C28 C27 Sn1 S5 43.0(5) . . . . ? C26 C27 Sn1 N5 86.1(6) . . . . ? C25 C27 Sn1 N5 -152.3(6) . . . . ? C28 C27 Sn1 N5 -34.8(5) . . . . ? C26 C27 Sn1 S1 -90.9(5) . . . . ? C25 C27 Sn1 S1 30.7(6) . . . . ? C28 C27 Sn1 S1 148.2(5) . . . . ? Sn3 S3 Sn1 C27 -114.6(2) . . . . ? Sn3 S3 Sn1 S5 98.61(8) . . . . ? Sn3 S3 Sn1 N5 176.45(16) . . . . ? Sn3 S3 Sn1 S1 -6.16(7) . . . . ? Sn2 S5 Sn1 C27 -167.4(2) . . . . ? Sn2 S5 Sn1 S3 -17.43(12) . . . . ? Sn2 S5 Sn1 N5 -96.79(15) . . . . ? Sn2 S5 Sn1 S1 83.56(8) . . . . ? C29 N5 Sn1 C27 32.3(6) . . . . ? N6 N5 Sn1 C27 -168.9(7) . . . . ? C29 N5 Sn1 S3 153.3(6) . . . . ? N6 N5 Sn1 S3 -47.9(6) . . . . ? C29 N5 Sn1 S5 -76.0(6) . . . . ? N6 N5 Sn1 S5 82.8(6) . . . . ? C29 N5 Sn1 S1 98(3) . . . . ? N6 N5 Sn1 S1 -103(3) . . . . ? Sn3 S1 Sn1 C27 126.5(2) . . . . ? Sn3 S1 Sn1 S3 6.42(7) . . . . ? Sn3 S1 Sn1 S5 -124.45(7) . . . . ? Sn3 S1 Sn1 N5 62(3) . . . . ? C24 C22 Sn2 N4 140.0(6) . . . . ? C21 C22 Sn2 N4 20.0(6) . . . . ? C23 C22 Sn2 N4 -98.1(6) . . . . ? C24 C22 Sn2 S2 63.0(7) . . . . ? C21 C22 Sn2 S2 -57.0(6) . . . . ? C23 C22 Sn2 S2 -175.1(5) . . . . ? C24 C22 Sn2 S5 -148.9(5) . . . . ? C21 C22 Sn2 S5 91.1(6) . . . . ? C23 C22 Sn2 S5 -26.9(6) . . . . ? C24 C22 Sn2 S4 -38.9(6) . . . . ? C21 C22 Sn2 S4 -158.9(5) . . . . ? C23 C22 Sn2 S4 83.0(5) . . . . ? C19 N4 Sn2 C22 -9.4(6) . . . . ? N3 N4 Sn2 C22 168.8(6) . . . . ? C19 N4 Sn2 S2 112.0(6) . . . . ? N3 N4 Sn2 S2 -69.8(5) . . . . ? C19 N4 Sn2 S5 -128.4(6) . . . . ? N3 N4 Sn2 S5 49.8(5) . . . . ? C19 N4 Sn2 S4 105(8) . . . . ? N3 N4 Sn2 S4 -77(9) . . . . ? Sn4 S2 Sn2 C22 -113.5(3) . . . . ? Sn4 S2 Sn2 N4 174.99(16) . . . . ? Sn4 S2 Sn2 S5 99.45(8) . . . . ? Sn4 S2 Sn2 S4 -5.15(7) . . . . ? Sn1 S5 Sn2 C22 146.6(2) . . . . ? Sn1 S5 Sn2 N4 -144.26(18) . . . . ? Sn1 S5 Sn2 S2 -64.95(10) . . . . ? Sn1 S5 Sn2 S4 34.79(9) . . . . ? Sn4 S4 Sn2 C22 126.5(2) . . . . ? Sn4 S4 Sn2 N4 13(8) . . . . ? Sn4 S4 Sn2 S2 5.32(7) . . . . ? Sn4 S4 Sn2 S5 -114.09(7) . . . . ? C1 C3 Sn3 S1 73.3(6) . . . . ? C2 C3 Sn3 S1 -165.9(4) . . . . ? C4 C3 Sn3 S1 -48.6(6) . . . . ? C1 C3 Sn3 N1 146.0(6) . . . . ? C2 C3 Sn3 N1 -93.2(5) . . . . ? C4 C3 Sn3 N1 24.1(5) . . . . ? C1 C3 Sn3 S6 -141.3(5) . . . . ? C2 C3 Sn3 S6 -20.4(5) . . . . ? C4 C3 Sn3 S6 96.9(5) . . . . ? C1 C3 Sn3 S3 -29.9(6) . . . . ? C2 C3 Sn3 S3 90.9(5) . . . . ? C4 C3 Sn3 S3 -151.8(5) . . . . ? Sn1 S1 Sn3 C3 -116.8(2) . . . . ? Sn1 S1 Sn3 N1 175.20(15) . . . . ? Sn1 S1 Sn3 S6 99.87(7) . . . . ? Sn1 S1 Sn3 S3 -6.21(7) . . . . ? C5 N1 Sn3 C3 -14.6(5) . . . . ? N2 N1 Sn3 C3 169.1(5) . . . . ? C5 N1 Sn3 S1 111.3(5) . . . . ? N2 N1 Sn3 S1 -65.0(5) . . . . ? C5 N1 Sn3 S6 -129.5(5) . . . . ? N2 N1 Sn3 S6 54.3(5) . . . . ? C5 N1 Sn3 S3 91(2) . . . . ? N2 N1 Sn3 S3 -85(2) . . . . ? Sn4 S6 Sn3 C3 146.1(2) . . . . ? Sn4 S6 Sn3 S1 -66.50(10) . . . . ? Sn4 S6 Sn3 N1 -144.31(17) . . . . ? Sn4 S6 Sn3 S3 32.94(9) . . . . ? Sn1 S3 Sn3 C3 131.1(2) . . . . ? Sn1 S3 Sn3 S1 6.39(7) . . . . ? Sn1 S3 Sn3 N1 26(2) . . . . ? Sn1 S3 Sn3 S6 -112.42(7) . . . . ? C45 C46 Sn4 S4 -104.5(5) . . . . ? C48 C46 Sn4 S4 133.6(5) . . . . ? C47 C46 Sn4 S4 14.8(6) . . . . ? C45 C46 Sn4 N8 -32.3(5) . . . . ? C48 C46 Sn4 N8 -154.2(6) . . . . ? C47 C46 Sn4 N8 87.0(5) . . . . ? C45 C46 Sn4 S6 49.4(5) . . . . ? C48 C46 Sn4 S6 -72.5(6) . . . . ? C47 C46 Sn4 S6 168.7(5) . . . . ? C45 C46 Sn4 S2 152.8(4) . . . . ? C48 C46 Sn4 S2 31.0(6) . . . . ? C47 C46 Sn4 S2 -87.8(5) . . . . ? Sn2 S4 Sn4 C46 -115.4(3) . . . . ? Sn2 S4 Sn4 N8 178.15(16) . . . . ? Sn2 S4 Sn4 S6 98.53(9) . . . . ? Sn2 S4 Sn4 S2 -5.10(7) . . . . ? C43 N8 Sn4 C46 27.8(5) . . . . ? N7 N8 Sn4 C46 -166.3(6) . . . . ? C43 N8 Sn4 S4 151.9(5) . . . . ? N7 N8 Sn4 S4 -42.2(5) . . . . ? C43 N8 Sn4 S6 -77.2(5) . . . . ? N7 N8 Sn4 S6 88.7(6) . . . . ? C43 N8 Sn4 S2 111.0(18) . . . . ? N7 N8 Sn4 S2 -83.1(19) . . . . ? Sn3 S6 Sn4 C46 -165.1(2) . . . . ? Sn3 S6 Sn4 S4 -14.75(13) . . . . ? Sn3 S6 Sn4 N8 -93.39(17) . . . . ? Sn3 S6 Sn4 S2 85.89(9) . . . . ? Sn2 S2 Sn4 C46 127.8(2) . . . . ? Sn2 S2 Sn4 S4 5.30(7) . . . . ? Sn2 S2 Sn4 N8 46.0(18) . . . . ? Sn2 S2 Sn4 S6 -125.69(6) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.454 _refine_diff_density_min -1.231 _refine_diff_density_rms 0.144