# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry, 1999 # CCDC Number: 186/1559 data_pg99 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C84 H78 Cl20 P6 Pt3 S2' _chemical_formula_weight 2631.67 _chemical_melting_point ? _chemical_compound_source ? 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M R-3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 18.0036(10) _cell_length_b 18.0036(10) _cell_length_c 105.495(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 29612.8(29) _cell_formula_units_Z 12 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 34595 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 28.51 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.55 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.771 _exptl_crystal_density_method ? _exptl_crystal_F_000 15336 _exptl_absorpt_coefficient_mu 4.964 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.38071 _exptl_absorpt_correction_T_max 0.83263 _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(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 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 48922 _diffrn_reflns_av_R_equivalents 0.0750 _diffrn_reflns_av_sigmaI/netI 0.0305 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -119 _diffrn_reflns_limit_l_max 134 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5821 _reflns_number_observed 5086 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'local programs' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXTL and local programs' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 72 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+488.6854P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5749 _refine_ls_number_parameters 411 _refine_ls_number_restraints 237 _refine_ls_R_factor_all 0.0421 _refine_ls_R_factor_obs 0.0325 _refine_ls_wR_factor_all 0.0915 _refine_ls_wR_factor_obs 0.0787 _refine_ls_goodness_of_fit_all 1.130 _refine_ls_goodness_of_fit_obs 1.099 _refine_ls_restrained_S_all 1.206 _refine_ls_restrained_S_obs 1.126 _refine_ls_shift/esd_max -0.002 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 0.558684(13) 0.314776(13) -0.043794(2) 0.02284(8) Uani 1 d . . S1 S 0.6667 0.3333 -0.05831(2) 0.0224(4) Uani 1 d S . S2 S 0.6667 0.3333 -0.02928(2) 0.0258(5) Uani 1 d S . P1 P 0.46716(10) 0.31677(10) -0.029463(15) 0.0320(3) Uani 1 d . . C1 C 0.4515(4) 0.2631(4) -0.01445(6) 0.044(2) Uani 1 d . . C2 C 0.3781(8) 0.1956(9) -0.01042(11) 0.121(5) Uani 1 d . . H2 H 0.3298(8) 0.1723(9) -0.01591(11) 0.145 Uiso 1 calc R . C3 C 0.3693(10) 0.1582(9) 0.00144(11) 0.146(7) Uani 1 d . . H3 H 0.3155(10) 0.1107(9) 0.00381(11) 0.175 Uiso 1 calc R . C4 C 0.4323(10) 0.1865(8) 0.00922(11) 0.112(4) Uani 1 d . . H4 H 0.4250(10) 0.1590(8) 0.01718(11) 0.134 Uiso 1 calc R . C5 C 0.5116(7) 0.2574(8) 0.00616(8) 0.077(3) Uani 1 d . . H5 H 0.5588(7) 0.2782(8) 0.01185(8) 0.093 Uiso 1 calc R . C6 C 0.5191(6) 0.2959(6) -0.00541(7) 0.061(2) Uani 1 d . . H6 H 0.5713(6) 0.3465(6) -0.00742(7) 0.073 Uiso 1 calc R . C7 C 0.4953(4) 0.4260(4) -0.02566(7) 0.044(2) Uani 1 d DU . C8 C 0.4554(9) 0.4432(8) -0.01556(14) 0.058(4) Uani 0.525(12) d PDU 1 H8 H 0.4146(9) 0.3978(8) -0.01041(14) 0.070 Uiso 0.525(12) calc PR 1 C9 C 0.4764(13) 0.5275(9) -0.0132(2) 0.095(7) Uani 0.525(12) d PDU 1 H9 H 0.4454(13) 0.5399(9) -0.0070(2) 0.114 Uiso 0.525(12) calc PR 1 C10 C 0.5448(7) 0.5947(6) -0.02004(13) 0.109(4) Uani 1 d DU . H10 H 0.5650(7) 0.6528(6) -0.01774(13) 0.131 Uiso 1 calc R 1 C11 C 0.5801(19) 0.5768(9) -0.0296(3) 0.150(12) Uani 0.525(12) d PDU 1 H11 H 0.6202(19) 0.6219(9) -0.0348(3) 0.180 Uiso 0.525(12) calc PR 1 C12 C 0.5600(14) 0.4932(8) -0.0321(2) 0.098(8) Uani 0.525(12) d PDU 1 H12 H 0.5914(14) 0.4824(8) -0.0384(2) 0.118 Uiso 0.525(12) calc PR 1 C8A C 0.4387(10) 0.4580(10) -0.0272(2) 0.080(6) Uani 0.475(12) d PDU 2 H8A H 0.3817(10) 0.4208(10) -0.0300(2) 0.096 Uiso 0.475(12) calc PR 2 C9A C 0.4664(12) 0.5450(11) -0.0246(2) 0.091(6) Uani 0.475(12) d PDU 2 H9A H 0.4295(12) 0.5676(11) -0.0261(2) 0.110 Uiso 0.475(12) calc PR 2 C11A C 0.6054(10) 0.5696(9) -0.0207(2) 0.069(5) Uani 0.475(12) d PDU 2 H11A H 0.6642(10) 0.6096(9) -0.0191(2) 0.083 Uiso 0.475(12) calc PR 2 C12A C 0.5795(8) 0.4848(9) -0.0236(2) 0.048(4) Uani 0.475(12) d PDU 2 H12A H 0.6213(8) 0.4674(9) -0.0242(2) 0.058 Uiso 0.475(12) calc PR 2 C13 C 0.3613(4) 0.2706(4) -0.03701(7) 0.042(2) Uani 1 d . . H13A H 0.3318(4) 0.2072(4) -0.03660(7) 0.051 Uiso 1 calc R . H13B H 0.3257(4) 0.2898(4) -0.03251(7) 0.051 Uiso 1 calc R . C14 C 0.3733(4) 0.2997(5) -0.05073(7) 0.043(2) Uani 1 d . . H14A H 0.3927(4) 0.3617(5) -0.05115(7) 0.052 Uiso 1 calc R . H14B H 0.3182(4) 0.2680(5) -0.05534(7) 0.052 Uiso 1 calc R . P2 P 0.45325(9) 0.27904(10) -0.058012(15) 0.0303(3) Uani 1 d . . C15 C 0.3971(4) 0.1646(4) -0.06126(6) 0.0370(14) Uani 1 d . . C16 C 0.4350(5) 0.1171(5) -0.05878(12) 0.085(3) Uani 1 d . . H16 H 0.4909(5) 0.1439(5) -0.05519(12) 0.102 Uiso 1 calc R . C17 C 0.3931(6) 0.0297(6) -0.06144(14) 0.109(5) Uani 1 d . . H17 H 0.4205(6) -0.0028(6) -0.05983(14) 0.131 Uiso 1 calc R . C18 C 0.3124(5) -0.0088(5) -0.06637(8) 0.066(2) Uani 1 d . . H18 H 0.2828(5) -0.0687(5) -0.06799(8) 0.079 Uiso 1 calc R . C19 C 0.2742(5) 0.0377(5) -0.06896(8) 0.067(2) Uani 1 d . . H19 H 0.2180(5) 0.0106(5) -0.07242(8) 0.080 Uiso 1 calc R . C20 C 0.3172(5) 0.1246(5) -0.06656(7) 0.052(2) Uani 1 d . . H20 H 0.2907(5) 0.1572(5) -0.06864(7) 0.062 Uiso 1 calc R . C21 C 0.4772(4) 0.3287(4) -0.07362(6) 0.0365(14) Uani 1 d D . C22 C 0.4496(5) 0.3841(5) -0.07739(7) 0.054(2) Uani 1 d D . H22 H 0.4174(5) 0.3983(5) -0.07175(7) 0.064 Uiso 1 calc R . C23 C 0.4691(6) 0.4192(5) -0.08952(8) 0.067(2) Uani 1 d D . H23 H 0.4508(6) 0.4580(5) -0.09211(8) 0.081 Uiso 1 calc R . C24 C 0.5143(5) 0.3983(5) -0.09771(7) 0.061(2) Uani 1 d D . H24 H 0.5264(5) 0.4221(5) -0.10600(7) 0.073 Uiso 1 calc R . C25 C 0.5425(5) 0.3440(5) -0.09418(6) 0.054(2) Uani 1 d D . H25 H 0.5745(5) 0.3302(5) -0.09992(6) 0.064 Uiso 1 calc R . C26 C 0.5239(4) 0.3088(4) -0.08206(6) 0.043(2) Uani 1 d D . H26 H 0.5434(4) 0.2708(4) -0.07953(6) 0.052 Uiso 1 calc R . C27 C 0.8752(5) 1.0360(5) 0.02764(8) 0.062(2) Uani 1 d . . H27 H 0.9065(5) 1.0119(5) 0.03235(8) 0.074 Uiso 1 calc R . Cl1 Cl 0.7801(2) 1.0041(2) 0.03577(4) 0.1316(14) Uani 1 d . . Cl2 Cl 0.9391(2) 1.1462(2) 0.02812(3) 0.1067(10) Uani 1 d . . Cl3 Cl 0.8586(2) 0.9949(2) 0.01259(3) 0.1015(9) Uani 1 d . . C28 C 0.2956(6) 0.5105(6) -0.05293(10) 0.098(4) Uani 1 d D . H28 H 0.3056(6) 0.5563(6) -0.04667(10) 0.117 Uiso 1 calc R 1 Cl4 Cl 0.3927(5) 0.5242(5) -0.05961(12) 0.098(4) Uani 0.42(2) d PD 1 Cl5 Cl 0.2412(8) 0.5168(10) -0.06798(12) 0.095(3) Uani 0.42(2) d PD 1 Cl6 Cl 0.2327(7) 0.4093(8) -0.0470(2) 0.070(3) Uani 0.42(2) d PD 1 Cl4A Cl 0.3981(5) 0.5215(4) -0.0479(2) 0.159(6) Uani 0.58(2) d PD 2 Cl5A Cl 0.2831(12) 0.5196(7) -0.06785(9) 0.171(7) Uani 0.58(2) d PD 2 Cl6A Cl 0.2147(8) 0.4137(8) -0.04592(12) 0.117(5) Uani 0.58(2) d PD 2 Cl7 Cl 1.0000 1.0000 0.04651(3) 0.0804(12) Uani 1 d S . Cl8 Cl 0.3333 0.6667 -0.03275(3) 0.0602(8) Uani 1 d S . 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 Pt1 0.01923(12) 0.02227(12) 0.02695(12) -0.00083(8) 0.00088(8) 0.01030(9) S1 0.0224(7) 0.0224(7) 0.0224(10) 0.000 0.000 0.0112(3) S2 0.0278(7) 0.0278(7) 0.0219(11) 0.000 0.000 0.0139(4) P1 0.0254(8) 0.0315(8) 0.0378(8) -0.0028(6) 0.0068(6) 0.0133(7) C1 0.043(4) 0.045(4) 0.040(3) 0.004(3) 0.012(3) 0.019(3) C2 0.082(8) 0.126(10) 0.088(8) 0.045(8) -0.007(6) 0.001(7) C3 0.125(11) 0.129(12) 0.070(7) 0.041(7) -0.013(7) -0.021(9) C4 0.153(13) 0.101(9) 0.076(8) 0.044(7) 0.034(8) 0.060(9) C5 0.090(7) 0.125(9) 0.045(4) -0.003(5) -0.001(4) 0.075(7) C6 0.063(5) 0.080(6) 0.047(4) -0.004(4) 0.001(4) 0.042(5) C7 0.039(3) 0.036(3) 0.056(4) -0.008(3) 0.014(3) 0.018(3) C8 0.053(9) 0.053(6) 0.067(9) -0.010(7) 0.021(7) 0.026(7) C9 0.088(12) 0.063(8) 0.133(16) -0.030(10) 0.043(11) 0.037(9) C10 0.101(7) 0.042(5) 0.178(11) -0.027(6) 0.042(7) 0.031(5) C11 0.150(19) 0.032(7) 0.211(23) -0.022(12) 0.110(16) 0.002(11) C12 0.101(14) 0.033(7) 0.141(16) -0.001(9) 0.076(12) 0.018(9) C8A 0.053(9) 0.084(10) 0.123(17) -0.043(11) -0.019(10) 0.049(8) C9A 0.113(11) 0.094(11) 0.123(17) -0.018(12) -0.014(13) 0.093(10) C11A 0.063(8) 0.037(7) 0.097(14) -0.030(9) 0.014(9) 0.016(6) C12A 0.038(6) 0.048(8) 0.071(11) -0.025(8) -0.003(7) 0.030(6) C13 0.025(3) 0.044(4) 0.056(4) -0.004(3) 0.005(3) 0.016(3) C14 0.032(3) 0.050(4) 0.057(4) -0.009(3) -0.004(3) 0.028(3) P2 0.0225(7) 0.0316(8) 0.0366(8) -0.0029(6) -0.0027(6) 0.0135(6) C15 0.027(3) 0.034(3) 0.042(3) -0.004(3) -0.002(3) 0.009(3) C16 0.036(4) 0.043(5) 0.177(11) -0.042(6) -0.034(6) 0.020(4) C17 0.066(6) 0.042(5) 0.223(14) -0.048(7) -0.045(8) 0.030(5) C18 0.055(5) 0.036(4) 0.083(6) -0.016(4) -0.007(4) 0.005(4) C19 0.047(5) 0.050(5) 0.069(5) -0.003(4) -0.021(4) -0.002(4) C20 0.038(4) 0.043(4) 0.057(4) 0.002(3) -0.014(3) 0.007(3) C21 0.023(3) 0.035(3) 0.044(3) -0.003(3) -0.011(3) 0.008(3) C22 0.049(4) 0.050(4) 0.063(5) 0.015(4) -0.003(4) 0.026(4) C23 0.063(5) 0.055(5) 0.080(6) 0.021(4) -0.009(5) 0.026(4) C24 0.043(4) 0.060(5) 0.049(4) 0.014(4) -0.008(3) 0.002(4) C25 0.041(4) 0.072(5) 0.036(4) -0.001(3) -0.005(3) 0.019(4) C26 0.031(3) 0.052(4) 0.040(4) -0.005(3) -0.009(3) 0.017(3) C27 0.058(5) 0.057(5) 0.066(5) -0.009(4) 0.003(4) 0.025(4) Cl1 0.091(2) 0.132(3) 0.140(3) -0.022(2) 0.044(2) 0.031(2) Cl2 0.112(2) 0.0565(15) 0.139(3) -0.010(2) -0.020(2) 0.032(2) Cl3 0.128(3) 0.091(2) 0.065(2) -0.0189(14) -0.002(2) 0.040(2) C28 0.099(8) 0.054(6) 0.142(11) -0.023(6) 0.017(7) 0.039(6) Cl4 0.078(5) 0.101(5) 0.129(9) -0.007(5) 0.016(4) 0.053(4) Cl5 0.111(7) 0.073(5) 0.113(8) -0.010(5) -0.009(6) 0.054(6) Cl6 0.057(4) 0.050(4) 0.088(7) -0.025(4) -0.005(4) 0.016(3) Cl4A 0.158(7) 0.104(5) 0.266(17) 0.021(6) 0.045(7) 0.104(5) Cl5A 0.286(18) 0.067(4) 0.098(6) 0.012(4) 0.064(8) 0.041(9) Cl6A 0.173(11) 0.069(5) 0.061(4) -0.003(3) 0.006(6) 0.025(6) Cl7 0.103(2) 0.103(2) 0.035(2) 0.000 0.000 0.0514(10) Cl8 0.0722(14) 0.0722(14) 0.036(2) 0.000 0.000 0.0361(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 Pt1 P2 2.2463(15) . ? Pt1 P1 2.2497(15) . ? Pt1 S2 2.3635(14) . ? Pt1 S1 2.3634(14) . ? Pt1 Pt1 3.1185(4) 2_655 ? Pt1 Pt1 3.1185(4) 3_665 ? S1 Pt1 2.3632(14) 2_655 ? S1 Pt1 2.3632(14) 3_665 ? S2 Pt1 2.3638(14) 2_655 ? S2 Pt1 2.3638(14) 3_665 ? P1 C1 1.803(7) . ? P1 C7 1.814(6) . ? P1 C13 1.836(6) . ? C1 C2 1.341(12) . ? C1 C6 1.421(11) . ? C2 C3 1.392(14) . ? C3 C4 1.28(2) . ? C4 C5 1.40(2) . ? C5 C6 1.377(12) . ? C7 C12A 1.363(13) . ? C7 C12 1.370(13) . ? C7 C8 1.403(12) . ? C7 C8A 1.407(14) . ? C8 C9 1.39(2) . ? C9 C10 1.42(2) . ? C10 C11 1.32(2) . ? C10 C9A 1.33(2) . ? C10 C11A 1.38(2) . ? C11 C12 1.39(2) . ? C8A C9A 1.41(2) . ? C11A C12A 1.39(2) . ? C13 C14 1.518(10) . ? C14 P2 1.826(6) . ? P2 C15 1.817(6) . ? P2 C21 1.820(6) . ? C15 C16 1.361(10) . ? C15 C20 1.365(9) . ? C16 C17 1.391(11) . ? C17 C18 1.362(12) . ? C18 C19 1.350(12) . ? C19 C20 1.378(11) . ? C21 C22 1.378(9) . ? C21 C26 1.389(9) . ? C22 C23 1.392(10) . ? C23 C24 1.363(11) . ? C24 C25 1.361(10) . ? C25 C26 1.391(9) . ? C27 Cl3 1.713(8) . ? C27 Cl2 1.727(8) . ? C27 Cl1 1.735(9) . ? C28 Cl5A 1.610(13) . ? C28 Cl6 1.712(14) . ? C28 Cl6A 1.779(12) . ? C28 Cl4 1.785(11) . ? C28 Cl4A 1.834(12) . ? C28 Cl5 1.899(14) . ? 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 P2 Pt1 P1 86.13(6) . . ? P2 Pt1 S2 172.16(4) . . ? P1 Pt1 S2 96.87(6) . . ? P2 Pt1 S1 97.21(6) . . ? P1 Pt1 S1 172.04(4) . . ? S2 Pt1 S1 80.76(6) . . ? P2 Pt1 Pt1 124.63(4) . 2_655 ? P1 Pt1 Pt1 134.22(4) . 2_655 ? S2 Pt1 Pt1 48.73(3) . 2_655 ? S1 Pt1 Pt1 48.72(3) . 2_655 ? P2 Pt1 Pt1 134.46(4) . 3_665 ? P1 Pt1 Pt1 124.38(4) . 3_665 ? S2 Pt1 Pt1 48.73(3) . 3_665 ? S1 Pt1 Pt1 48.72(3) . 3_665 ? Pt1 Pt1 Pt1 60.0 2_655 3_665 ? Pt1 S1 Pt1 82.57(6) 2_655 3_665 ? Pt1 S1 Pt1 82.56(6) 2_655 . ? Pt1 S1 Pt1 82.56(6) 3_665 . ? Pt1 S2 Pt1 82.55(6) . 2_655 ? Pt1 S2 Pt1 82.55(6) . 3_665 ? Pt1 S2 Pt1 82.55(6) 2_655 3_665 ? C1 P1 C7 105.8(3) . . ? C1 P1 C13 106.8(3) . . ? C7 P1 C13 104.6(3) . . ? C1 P1 Pt1 120.1(2) . . ? C7 P1 Pt1 110.9(2) . . ? C13 P1 Pt1 107.7(2) . . ? C2 C1 C6 114.5(8) . . ? C2 C1 P1 125.7(7) . . ? C6 C1 P1 119.6(6) . . ? C1 C2 C3 123.1(11) . . ? C4 C3 C2 121.3(12) . . ? C3 C4 C5 120.9(10) . . ? C6 C5 C4 117.6(10) . . ? C5 C6 C1 122.5(9) . . ? C12 C7 C8 119.2(9) . . ? C12A C7 C8A 116.9(9) . . ? C12A C7 P1 118.5(7) . . ? C12 C7 P1 120.0(7) . . ? C8 C7 P1 120.7(7) . . ? C8A C7 P1 123.4(7) . . ? C9 C8 C7 119.2(11) . . ? C8 C9 C10 118.9(11) . . ? C9A C10 C11A 120.7(10) . . ? C11 C10 C9 120.1(10) . . ? C10 C11 C12 121.3(14) . . ? C7 C12 C11 120.4(12) . . ? C7 C8A C9A 120.4(12) . . ? C10 C9A C8A 118.9(12) . . ? C10 C11A C12A 119.1(12) . . ? C7 C12A C11A 121.4(11) . . ? C14 C13 P1 108.7(4) . . ? C13 C14 P2 108.7(4) . . ? C15 P2 C21 104.3(3) . . ? C15 P2 C14 105.2(3) . . ? C21 P2 C14 107.4(3) . . ? C15 P2 Pt1 111.3(2) . . ? C21 P2 Pt1 120.3(2) . . ? C14 P2 Pt1 107.5(2) . . ? C16 C15 C20 118.3(6) . . ? C16 C15 P2 120.4(5) . . ? C20 C15 P2 121.2(5) . . ? C15 C16 C17 120.9(8) . . ? C18 C17 C16 119.3(9) . . ? C19 C18 C17 120.4(8) . . ? C18 C19 C20 119.7(7) . . ? C15 C20 C19 121.3(8) . . ? C22 C21 C26 119.1(6) . . ? C22 C21 P2 122.3(5) . . ? C26 C21 P2 118.6(5) . . ? C21 C22 C23 119.6(7) . . ? C24 C23 C22 120.5(7) . . ? C25 C24 C23 121.0(7) . . ? C24 C25 C26 119.2(7) . . ? C21 C26 C25 120.7(7) . . ? Cl3 C27 Cl2 113.3(5) . . ? Cl3 C27 Cl1 112.7(5) . . ? Cl2 C27 Cl1 110.3(5) . . ? Cl5A C28 Cl6A 114.7(8) . . ? Cl6 C28 Cl4 111.9(7) . . ? Cl5A C28 Cl4A 117.2(8) . . ? Cl6A C28 Cl4A 105.8(7) . . ? Cl6 C28 Cl5 106.4(8) . . ? Cl4 C28 Cl5 99.2(7) . . ? _refine_diff_density_max 1.326 _refine_diff_density_min -1.237 _refine_diff_density_rms 0.122 data_pg108 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C128 H115 B2 N P6 Pd1.31 Pt1.68 S2' _chemical_formula_weight 2407.41 _chemical_melting_point ? _chemical_compound_source ? 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0572(9) _cell_length_b 15.1519(9) _cell_length_c 29.5450(19) _cell_angle_alpha 90.343(2) _cell_angle_beta 99.8770(10) _cell_angle_gamma 115.552(2) _cell_volume 5570.6(6) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 16617 _cell_measurement_theta_min 1.90 _cell_measurement_theta_max 28.58 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.435 _exptl_crystal_density_method ? _exptl_crystal_F_000 2428 _exptl_absorpt_coefficient_mu 2.494 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.55109 _exptl_absorpt_correction_T_max 0.77949 _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(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 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 35621 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_av_sigmaI/netI 0.0615 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 0.70 _diffrn_reflns_theta_max 28.65 _reflns_number_total 24671 _reflns_number_observed 19221 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'local programs' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-96 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-96 (Sheldrick, 1996)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+47.9407P] 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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00007(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 24671 _refine_ls_number_parameters 1284 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0935 _refine_ls_R_factor_obs 0.0624 _refine_ls_wR_factor_all 0.1300 _refine_ls_wR_factor_obs 0.1121 _refine_ls_goodness_of_fit_all 1.209 _refine_ls_goodness_of_fit_obs 1.190 _refine_ls_restrained_S_all 1.209 _refine_ls_restrained_S_obs 1.190 _refine_ls_shift/esd_max 0.667 _refine_ls_shift/esd_mean 0.002 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 0.47065(3) 0.26942(2) 0.701566(11) 0.01910(12) Uani 0.591(4) d P . Pd1 Pd 0.47065(3) 0.26942(2) 0.701566(11) 0.01910(12) Uani 0.409(4) d P . Pt2 Pt 0.61205(3) 0.28156(3) 0.795120(12) 0.01810(13) Uani 0.448(4) d P . Pd2 Pd 0.61205(3) 0.28156(3) 0.795120(12) 0.01810(13) Uani 0.552(4) d P . Pt3 Pt 0.40670(2) 0.08775(2) 0.764494(11) 0.01877(12) Uani 0.646(5) d P . Pd3 Pd 0.40670(2) 0.08775(2) 0.764494(11) 0.01877(12) Uani 0.354(5) d P . S1 S 0.55404(13) 0.16947(12) 0.72876(6) 0.0213(4) Uani 1 d . . S2 S 0.42794(13) 0.25114(12) 0.77656(6) 0.0209(3) Uani 1 d . . P1 P 0.38688(15) 0.36066(14) 0.67245(6) 0.0248(4) Uani 1 d . . C1 C 0.3997(6) 0.4637(5) 0.7082(2) 0.0273(16) Uani 1 d . . C2 C 0.4485(7) 0.5604(6) 0.6971(3) 0.0378(19) Uani 1 d . . H2 H 0.4713 0.5733 0.6683 0.045 Uiso 1 calc R . C3 C 0.4645(8) 0.6381(7) 0.7273(4) 0.049(2) Uani 1 d . . H3 H 0.4979 0.7037 0.7194 0.058 Uiso 1 calc R . C4 C 0.4316(8) 0.6196(7) 0.7689(3) 0.049(2) Uani 1 d . . H4 H 0.4419 0.6727 0.7894 0.058 Uiso 1 calc R . C5 C 0.3841(8) 0.5252(7) 0.7812(3) 0.049(2) Uani 1 d . . H5 H 0.3632 0.5129 0.8103 0.059 Uiso 1 calc R . C6 C 0.3674(7) 0.4485(7) 0.7505(3) 0.039(2) Uani 1 d . . H6 H 0.3325 0.3831 0.7585 0.047 Uiso 1 calc R . C7 C 0.2457(6) 0.2853(7) 0.6497(3) 0.0353(19) Uani 1 d . . C8 C 0.1828(7) 0.3223(8) 0.6233(3) 0.054(3) Uani 1 d . . H8 H 0.2102 0.3908 0.6204 0.065 Uiso 1 calc R . C9 C 0.0785(8) 0.2587(11) 0.6009(3) 0.073(4) Uani 1 d . . H9 H 0.0353 0.2845 0.5829 0.087 Uiso 1 calc R . C10 C 0.0384(8) 0.1607(10) 0.6047(3) 0.068(4) Uani 1 d . . H10 H -0.0320 0.1181 0.5888 0.081 Uiso 1 calc R . C11 C 0.0994(9) 0.1232(9) 0.6316(4) 0.069(3) Uani 1 d . . H11 H 0.0707 0.0547 0.6347 0.083 Uiso 1 calc R . C12 C 0.2023(7) 0.1846(7) 0.6542(3) 0.048(2) Uani 1 d . . H12 H 0.2437 0.1581 0.6730 0.058 Uiso 1 calc R . C13 C 0.4373(7) 0.4083(6) 0.6201(2) 0.0302(17) Uani 1 d . . H13A H 0.3878 0.4300 0.6009 0.036 Uiso 1 calc R . H13B H 0.5090 0.4650 0.6283 0.036 Uiso 1 calc R . C14 C 0.4445(6) 0.3246(6) 0.5937(2) 0.0288(16) Uani 1 d . . H14A H 0.4780 0.3483 0.5666 0.035 Uiso 1 calc R . H14B H 0.3719 0.2703 0.5829 0.035 Uiso 1 calc R . P2 P 0.52674(15) 0.28256(14) 0.63396(6) 0.0230(4) Uani 1 d . . C15 C 0.5229(6) 0.1718(5) 0.6091(2) 0.0272(16) Uani 1 d . . C16 C 0.6176(7) 0.1627(6) 0.6117(3) 0.041(2) Uani 1 d . . H16 H 0.6842 0.2170 0.6240 0.050 Uiso 1 calc R . C17 C 0.6167(8) 0.0752(7) 0.5964(3) 0.049(2) Uani 1 d . . H17 H 0.6818 0.0694 0.5983 0.059 Uiso 1 calc R . C18 C 0.5188(8) -0.0030(7) 0.5784(3) 0.050(2) Uani 1 d . . H18 H 0.5170 -0.0628 0.5674 0.060 Uiso 1 calc R . C19 C 0.4245(8) 0.0046(7) 0.5764(3) 0.055(3) Uani 1 d . . H19 H 0.3580 -0.0500 0.5641 0.066 Uiso 1 calc R . C20 C 0.4256(7) 0.0916(6) 0.5922(3) 0.044(2) Uani 1 d . . H20 H 0.3600 0.0961 0.5915 0.052 Uiso 1 calc R . C21 C 0.6635(6) 0.3754(5) 0.6381(2) 0.0263(15) Uani 1 d . . C22 C 0.7346(7) 0.4001(6) 0.6798(3) 0.0367(19) Uani 1 d . . H22 H 0.7106 0.3690 0.7063 0.044 Uiso 1 calc R . C23 C 0.8401(8) 0.4693(7) 0.6836(3) 0.050(2) Uani 1 d . . H23 H 0.8884 0.4854 0.7125 0.059 Uiso 1 calc R . C24 C 0.8751(8) 0.5151(7) 0.6453(3) 0.055(3) Uani 1 d . . H24 H 0.9476 0.5627 0.6479 0.066 Uiso 1 calc R . C25 C 0.8054(8) 0.4917(8) 0.6035(3) 0.060(3) Uani 1 d . . H25 H 0.8292 0.5239 0.5773 0.072 Uiso 1 calc R . C26 C 0.7010(7) 0.4218(7) 0.5998(3) 0.045(2) Uani 1 d . . H26 H 0.6537 0.4048 0.5707 0.054 Uiso 1 calc R . P3 P 0.77512(14) 0.28277(13) 0.81387(6) 0.0218(4) Uani 1 d . . C27 C 0.8480(6) 0.2733(5) 0.7707(2) 0.0248(15) Uani 1 d . . C28 C 0.9425(6) 0.3506(6) 0.7648(3) 0.0359(18) Uani 1 d . . H28 H 0.9723 0.4101 0.7842 0.043 Uiso 1 calc R . C29 C 0.9932(7) 0.3404(7) 0.7305(3) 0.044(2) Uani 1 d . . H29 H 1.0583 0.3938 0.7266 0.053 Uiso 1 calc R . C30 C 0.9531(7) 0.2563(7) 0.7018(3) 0.044(2) Uani 1 d . . H30 H 0.9894 0.2513 0.6783 0.052 Uiso 1 calc R . C31 C 0.8578(7) 0.1779(7) 0.7076(3) 0.0395(19) Uani 1 d . . H31 H 0.8285 0.1189 0.6879 0.047 Uiso 1 calc R . C32 C 0.8052(6) 0.1860(6) 0.7425(3) 0.0323(17) Uani 1 d . . H32 H 0.7409 0.1323 0.7468 0.039 Uiso 1 calc R . C33 C 0.7644(5) 0.1842(5) 0.8505(2) 0.0222(14) Uani 1 d . . C34 C 0.8498(6) 0.1610(6) 0.8628(3) 0.0319(17) Uani 1 d . . H34 H 0.9139 0.1953 0.8513 0.038 Uiso 1 calc R . C35 C 0.8422(7) 0.0880(6) 0.8920(3) 0.0388(19) Uani 1 d . . H35 H 0.9014 0.0729 0.9007 0.047 Uiso 1 calc R . C36 C 0.7481(8) 0.0369(6) 0.9084(3) 0.044(2) Uani 1 d . . H36 H 0.7418 -0.0150 0.9274 0.052 Uiso 1 calc R . C37 C 0.6641(6) 0.0616(6) 0.8972(3) 0.0333(17) Uani 1 d . . H37 H 0.6011 0.0286 0.9096 0.040 Uiso 1 calc R . C38 C 0.6706(6) 0.1341(5) 0.8678(3) 0.0296(16) Uani 1 d . . H38 H 0.6116 0.1497 0.8596 0.036 Uiso 1 calc R . C39 C 0.8641(6) 0.3961(5) 0.8509(3) 0.0256(15) Uani 1 d . . H39A H 0.9284 0.3906 0.8675 0.031 Uiso 1 calc R . H39B H 0.8879 0.4524 0.8318 0.031 Uiso 1 calc R . C40 C 0.8028(6) 0.4123(6) 0.8851(2) 0.0274(16) Uani 1 d . . H40A H 0.8452 0.4779 0.9023 0.033 Uiso 1 calc R . H40B H 0.7899 0.3621 0.9076 0.033 Uiso 1 calc R . P4 P 0.67352(14) 0.40312(13) 0.85327(6) 0.0222(4) Uani 1 d . . C41 C 0.5972(6) 0.3999(5) 0.8974(2) 0.0240(15) Uani 1 d . . C42 C 0.6441(6) 0.4159(6) 0.9444(3) 0.0352(18) Uani 1 d . . H42 H 0.7173 0.4286 0.9538 0.042 Uiso 1 calc R . C43 C 0.5837(7) 0.4132(6) 0.9771(3) 0.0371(19) Uani 1 d . . H43 H 0.6157 0.4244 1.0089 0.044 Uiso 1 calc R . C44 C 0.4771(7) 0.3944(6) 0.9638(3) 0.0358(18) Uani 1 d . . H44 H 0.4363 0.3930 0.9865 0.043 Uiso 1 calc R . C45 C 0.4296(7) 0.3776(6) 0.9178(3) 0.0364(18) Uani 1 d . . H45 H 0.3558 0.3630 0.9090 0.044 Uiso 1 calc R . C46 C 0.4890(6) 0.3818(5) 0.8842(3) 0.0274(16) Uani 1 d . . H46 H 0.4568 0.3726 0.8525 0.033 Uiso 1 calc R . C47 C 0.7058(6) 0.5223(5) 0.8306(3) 0.0285(16) Uani 1 d . . C48 C 0.7520(8) 0.6069(6) 0.8609(3) 0.047(2) Uani 1 d . . H48 H 0.7653 0.6024 0.8933 0.056 Uiso 1 calc R . C49 C 0.7785(10) 0.6974(7) 0.8438(4) 0.065(3) Uani 1 d . . H49 H 0.8099 0.7551 0.8645 0.079 Uiso 1 calc R . C50 C 0.7599(9) 0.7050(7) 0.7975(4) 0.061(3) Uani 1 d . . H50 H 0.7799 0.7678 0.7862 0.073 Uiso 1 calc R . C51 C 0.7124(8) 0.6216(7) 0.7670(4) 0.055(3) Uani 1 d . . H51 H 0.6984 0.6266 0.7347 0.066 Uiso 1 calc R . C52 C 0.6851(7) 0.5303(6) 0.7841(3) 0.042(2) Uani 1 d . . H52 H 0.6516 0.4726 0.7633 0.050 Uiso 1 calc R . P5 P 0.28490(14) 0.00824(13) 0.80931(6) 0.0229(4) Uani 1 d . . C53 C 0.3442(5) 0.0317(5) 0.8706(2) 0.0229(14) Uani 1 d . . C54 C 0.3201(7) -0.0408(6) 0.9012(3) 0.040(2) Uani 1 d . . H54 H 0.2721 -0.1068 0.8899 0.048 Uiso 1 calc R . C55 C 0.3651(8) -0.0184(7) 0.9480(3) 0.050(2) Uani 1 d . . H55 H 0.3487 -0.0690 0.9684 0.060 Uiso 1 calc R . C56 C 0.4333(7) 0.0772(6) 0.9646(3) 0.041(2) Uani 1 d . . H56 H 0.4626 0.0932 0.9967 0.050 Uiso 1 calc R . C57 C 0.4589(7) 0.1493(6) 0.9349(3) 0.0378(19) Uani 1 d . . H57 H 0.5072 0.2150 0.9465 0.045 Uiso 1 calc R . C58 C 0.4159(7) 0.1283(6) 0.8884(3) 0.0347(18) Uani 1 d . . H58 H 0.4349 0.1793 0.8683 0.042 Uiso 1 calc R . C59 C 0.1633(6) 0.0249(5) 0.8049(3) 0.0267(15) Uani 1 d . . C60 C 0.0872(7) -0.0277(7) 0.8305(3) 0.043(2) Uani 1 d . . H60 H 0.0983 -0.0720 0.8509 0.052 Uiso 1 calc R . C61 C -0.0075(7) -0.0148(8) 0.8260(4) 0.053(3) Uani 1 d . . H61 H -0.0605 -0.0511 0.8433 0.063 Uiso 1 calc R . C62 C -0.0239(6) 0.0497(7) 0.7967(3) 0.044(2) Uani 1 d . . H62 H -0.0875 0.0585 0.7938 0.053 Uiso 1 calc R . C63 C 0.0529(7) 0.1010(6) 0.7718(3) 0.042(2) Uani 1 d . . H63 H 0.0420 0.1458 0.7517 0.050 Uiso 1 calc R . C64 C 0.1462(6) 0.0894(6) 0.7751(3) 0.0342(18) Uani 1 d . . H64 H 0.1980 0.1251 0.7571 0.041 Uiso 1 calc R . C65 C 0.2386(6) -0.1239(5) 0.7956(3) 0.0294(16) Uani 1 d . . H65A H 0.2083 -0.1607 0.8213 0.035 Uiso 1 calc R . H65B H 0.1818 -0.1475 0.7674 0.035 Uiso 1 calc R . C66 C 0.3344(6) -0.1406(5) 0.7880(3) 0.0285(16) Uani 1 d . . H66A H 0.3109 -0.2103 0.7776 0.034 Uiso 1 calc R . H66B H 0.3883 -0.1234 0.8170 0.034 Uiso 1 calc R . P6 P 0.39163(15) -0.06162(13) 0.74394(7) 0.0240(4) Uani 1 d . . C67 C 0.2915(6) -0.1241(5) 0.6924(3) 0.0300(16) Uani 1 d . . C68 C 0.2760(7) -0.2155(6) 0.6751(3) 0.0363(18) Uani 1 d . . H68 H 0.3241 -0.2418 0.6878 0.044 Uiso 1 calc R . C69 C 0.1909(8) -0.2688(7) 0.6394(3) 0.047(2) Uani 1 d . . H69 H 0.1814 -0.3312 0.6276 0.056 Uiso 1 calc R . C70 C 0.1202(8) -0.2322(7) 0.6208(3) 0.046(2) Uani 1 d . . H70 H 0.0613 -0.2700 0.5968 0.055 Uiso 1 calc R . C71 C 0.1341(8) -0.1410(7) 0.6368(3) 0.049(2) Uani 1 d . . H71 H 0.0853 -0.1157 0.6240 0.059 Uiso 1 calc R . C72 C 0.2212(7) -0.0861(6) 0.6723(3) 0.039(2) Uani 1 d . . H72 H 0.2326 -0.0223 0.6829 0.047 Uiso 1 calc R . C73 C 0.5116(5) -0.0739(5) 0.7386(3) 0.0250(15) Uani 1 d . . C74 C 0.5772(6) -0.0818(6) 0.7771(3) 0.0334(17) Uani 1 d . . H74 H 0.5587 -0.0820 0.8065 0.040 Uiso 1 calc R . C75 C 0.6710(7) -0.0896(6) 0.7729(3) 0.041(2) Uani 1 d . . H75 H 0.7174 -0.0929 0.7996 0.050 Uiso 1 calc R . C76 C 0.6961(7) -0.0925(6) 0.7301(3) 0.039(2) Uani 1 d . . H76 H 0.7585 -0.1002 0.7274 0.046 Uiso 1 calc R . C77 C 0.6317(7) -0.0844(6) 0.6910(3) 0.040(2) Uani 1 d . . H77 H 0.6501 -0.0852 0.6616 0.048 Uiso 1 calc R . C78 C 0.5396(6) -0.0751(6) 0.6954(3) 0.0347(18) Uani 1 d . . H78 H 0.4949 -0.0693 0.6687 0.042 Uiso 1 calc R . B1 B 0.7880(6) 0.4110(6) 0.1039(3) 0.0256(17) Uani 1 d . . C79 C 0.8258(5) 0.5305(5) 0.1025(2) 0.0253(15) Uani 1 d . . C80 C 0.8425(7) 0.5919(6) 0.1418(3) 0.0379(19) Uani 1 d . . H80 H 0.8406 0.5657 0.1709 0.046 Uiso 1 calc R . C81 C 0.8618(7) 0.6896(6) 0.1395(4) 0.047(2) Uani 1 d . . H81 H 0.8708 0.7281 0.1668 0.056 Uiso 1 calc R . C82 C 0.8681(7) 0.7311(7) 0.0982(4) 0.053(3) Uani 1 d . . H82 H 0.8825 0.7982 0.0969 0.064 Uiso 1 calc R . C83 C 0.8534(7) 0.6746(7) 0.0593(4) 0.047(2) Uani 1 d . . H83 H 0.8572 0.7024 0.0306 0.057 Uiso 1 calc R . C84 C 0.8328(6) 0.5763(6) 0.0614(3) 0.0338(18) Uani 1 d . . H84 H 0.8231 0.5387 0.0336 0.041 Uiso 1 calc R . C85 C 0.8527(6) 0.3887(5) 0.1516(3) 0.0290(16) Uani 1 d . . C86 C 0.8248(7) 0.3948(6) 0.1940(3) 0.0362(19) Uani 1 d . . H86 H 0.7671 0.4110 0.1953 0.043 Uiso 1 calc R . C87 C 0.8792(8) 0.3778(6) 0.2347(3) 0.050(3) Uani 1 d . . H87 H 0.8587 0.3845 0.2630 0.060 Uiso 1 calc R . C88 C 0.9617(8) 0.3518(7) 0.2349(4) 0.057(3) Uani 1 d . . H88 H 0.9982 0.3404 0.2627 0.069 Uiso 1 calc R . C89 C 0.9895(7) 0.3428(6) 0.1930(4) 0.051(3) Uani 1 d . . H89 H 1.0462 0.3249 0.1921 0.061 Uiso 1 calc R . C90 C 0.9364(6) 0.3595(6) 0.1521(3) 0.0359(19) Uani 1 d . . H90 H 0.9565 0.3512 0.1238 0.043 Uiso 1 calc R . C91 C 0.6587(6) 0.3574(5) 0.1052(2) 0.0255(15) Uani 1 d . . C92 C 0.5910(6) 0.4043(6) 0.0967(2) 0.0278(16) Uani 1 d . . H92 H 0.6214 0.4715 0.0909 0.033 Uiso 1 calc R . C93 C 0.4811(7) 0.3560(7) 0.0964(3) 0.042(2) Uani 1 d . . H93 H 0.4386 0.3910 0.0915 0.050 Uiso 1 calc R . C94 C 0.4344(7) 0.2582(7) 0.1032(3) 0.042(2) Uani 1 d . . H94 H 0.3591 0.2244 0.1019 0.051 Uiso 1 calc R . C95 C 0.4979(7) 0.2091(6) 0.1120(3) 0.039(2) Uani 1 d . . H95 H 0.4666 0.1417 0.1176 0.047 Uiso 1 calc R . C96 C 0.6067(6) 0.2581(6) 0.1127(3) 0.0298(16) Uani 1 d . . H96 H 0.6486 0.2227 0.1185 0.036 Uiso 1 calc R . C97 C 0.8114(6) 0.3676(5) 0.0583(3) 0.0277(16) Uani 1 d . . C98 C 0.9134(7) 0.4108(6) 0.0470(3) 0.0384(19) Uani 1 d . . H98 H 0.9667 0.4681 0.0653 0.046 Uiso 1 calc R . C99 C 0.9413(7) 0.3744(7) 0.0104(3) 0.042(2) Uani 1 d . . H99 H 1.0120 0.4064 0.0043 0.051 Uiso 1 calc R . C100 C 0.8647(9) 0.2912(7) -0.0167(3) 0.049(2) Uani 1 d . . H100 H 0.8829 0.2638 -0.0409 0.058 Uiso 1 calc R . C101 C 0.7613(8) 0.2483(7) -0.0081(3) 0.043(2) Uani 1 d . . H101 H 0.7071 0.1935 -0.0278 0.052 Uiso 1 calc R . C102 C 0.7361(6) 0.2850(5) 0.0291(3) 0.0307(17) Uani 1 d . . H102 H 0.6652 0.2528 0.0349 0.037 Uiso 1 calc R . B2 B 0.2727(7) 0.2126(7) 0.4461(3) 0.0319(19) Uani 1 d . . C103 C 0.2042(6) 0.1945(7) 0.3932(3) 0.0362(19) Uani 1 d . . C104 C 0.1425(7) 0.1015(7) 0.3686(3) 0.047(2) Uani 1 d . . H104 H 0.1390 0.0448 0.3832 0.056 Uiso 1 calc R . C105 C 0.0862(8) 0.0896(10) 0.3235(4) 0.064(3) Uani 1 d . . H105 H 0.0461 0.0255 0.3082 0.077 Uiso 1 calc R . C106 C 0.0877(8) 0.1682(10) 0.3011(3) 0.065(3) Uani 1 d . . H106 H 0.0490 0.1598 0.2704 0.078 Uiso 1 calc R . C107 C 0.1466(9) 0.2601(10) 0.3240(3) 0.061(3) Uani 1 d . . H107 H 0.1493 0.3162 0.3091 0.073 Uiso 1 calc R . C108 C 0.2023(8) 0.2713(8) 0.3688(3) 0.048(2) Uani 1 d . . H108 H 0.2416 0.3360 0.3837 0.058 Uiso 1 calc R . C109 C 0.4007(6) 0.2423(5) 0.4448(3) 0.0288(16) Uani 1 d . . C110 C 0.4481(7) 0.2738(6) 0.4066(3) 0.0357(18) Uani 1 d . . H110 H 0.4064 0.2828 0.3798 0.043 Uiso 1 calc R . C111 C 0.5537(7) 0.2926(7) 0.4058(3) 0.044(2) Uani 1 d . . H111 H 0.5822 0.3133 0.3787 0.053 Uiso 1 calc R . C112 C 0.6177(7) 0.2812(6) 0.4445(3) 0.0377(19) Uani 1 d . . H112 H 0.6896 0.2932 0.4441 0.045 Uiso 1 calc R . C113 C 0.5752(6) 0.2522(6) 0.4837(3) 0.0338(17) Uani 1 d . . H113 H 0.6183 0.2457 0.5107 0.041 Uiso 1 calc R . C114 C 0.4684(6) 0.2325(6) 0.4832(3) 0.0310(17) Uani 1 d . . H114 H 0.4401 0.2112 0.5102 0.037 Uiso 1 calc R . C115 C 0.2279(6) 0.1114(6) 0.4731(3) 0.0283(16) Uani 1 d . . C116 C 0.2497(7) 0.0333(6) 0.4605(3) 0.0357(18) Uani 1 d . . H116 H 0.2921 0.0415 0.4376 0.043 Uiso 1 calc R . C117 C 0.2118(7) -0.0545(6) 0.4801(3) 0.042(2) Uani 1 d . . H117 H 0.2290 -0.1050 0.4707 0.050 Uiso 1 calc R . C118 C 0.1494(7) -0.0704(7) 0.5132(3) 0.046(2) Uani 1 d . . H118 H 0.1226 -0.1316 0.5263 0.055 Uiso 1 calc R . C119 C 0.1269(7) 0.0041(7) 0.5268(3) 0.046(2) Uani 1 d . . H119 H 0.0842 -0.0053 0.5497 0.055 Uiso 1 calc R . C120 C 0.1663(7) 0.0931(7) 0.5074(3) 0.040(2) Uani 1 d . . H120 H 0.1507 0.1438 0.5179 0.048 Uiso 1 calc R . C121 C 0.2603(6) 0.3014(6) 0.4721(3) 0.0307(17) Uani 1 d . . C122 C 0.1577(7) 0.2917(6) 0.4755(3) 0.0373(19) Uani 1 d . . H122 H 0.0967 0.2327 0.4626 0.045 Uiso 1 calc R . C123 C 0.1416(7) 0.3645(7) 0.4969(3) 0.041(2) Uani 1 d . . H123 H 0.0708 0.3539 0.4989 0.050 Uiso 1 calc R . C124 C 0.2279(7) 0.4524(7) 0.5154(3) 0.041(2) Uani 1 d . . H124 H 0.2171 0.5021 0.5303 0.049 Uiso 1 calc R . C125 C 0.3307(7) 0.4668(6) 0.5117(3) 0.0353(18) Uani 1 d . . H125 H 0.3909 0.5272 0.5235 0.042 Uiso 1 calc R . C126 C 0.3448(6) 0.3926(6) 0.4907(3) 0.0317(17) Uani 1 d . . H126 H 0.4158 0.4040 0.4888 0.038 Uiso 1 calc R . N1 N -0.1056(22) 0.8983(21) 0.9430(11) 0.280(15) Uani 1 d DU . C127 C -0.0189(28) 0.9039(32) 0.9521(12) 0.270(15) Uani 1 d DU . C128 C 0.0897(27) 0.8999(34) 0.9645(13) 0.367(22) Uani 1 d DU . H12A H 0.1476 0.9668 0.9715 0.550 Uiso 1 calc R . H12B H 0.1005 0.8674 0.9384 0.550 Uiso 1 calc R . H12C H 0.0904 0.8628 0.9915 0.550 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02234(19) 0.01993(19) 0.01585(18) -0.00004(12) 0.00243(12) 0.01051(14) Pd1 0.02234(19) 0.01993(19) 0.01585(18) -0.00004(12) 0.00243(12) 0.01051(14) Pt2 0.0167(2) 0.0187(2) 0.0178(2) 0.00028(13) 0.00262(13) 0.00707(15) Pd2 0.0167(2) 0.0187(2) 0.0178(2) 0.00028(13) 0.00262(13) 0.00707(15) Pt3 0.01675(17) 0.01736(18) 0.02159(18) 0.00072(12) 0.00290(12) 0.00723(13) Pd3 0.01675(17) 0.01736(18) 0.02159(18) 0.00072(12) 0.00290(12) 0.00723(13) S1 0.0210(8) 0.0213(8) 0.0234(8) 0.0031(7) 0.0067(7) 0.0101(7) S2 0.0198(8) 0.0234(8) 0.0208(8) 0.0017(6) 0.0034(6) 0.0110(7) P1 0.0290(10) 0.0281(10) 0.0200(9) 0.0034(7) 0.0032(7) 0.0156(8) C1 0.031(4) 0.028(4) 0.026(4) 0.000(3) 0.003(3) 0.018(3) C2 0.043(5) 0.035(4) 0.040(5) 0.002(4) 0.014(4) 0.020(4) C3 0.046(5) 0.038(5) 0.068(7) 0.002(5) 0.019(5) 0.021(4) C4 0.053(6) 0.051(6) 0.052(6) -0.010(5) 0.010(5) 0.033(5) C5 0.071(7) 0.060(6) 0.037(5) -0.001(4) 0.015(5) 0.045(6) C6 0.053(5) 0.041(5) 0.037(5) 0.006(4) 0.015(4) 0.029(4) C7 0.035(4) 0.057(5) 0.020(4) 0.003(4) 0.010(3) 0.023(4) C8 0.033(5) 0.081(7) 0.050(6) 0.032(5) 0.008(4) 0.026(5) C9 0.038(6) 0.143(13) 0.034(5) 0.033(7) 0.009(4) 0.037(7) C10 0.038(6) 0.103(10) 0.036(5) -0.013(6) 0.002(4) 0.009(6) C11 0.044(6) 0.073(8) 0.072(8) -0.024(6) 0.005(6) 0.012(6) C12 0.041(5) 0.041(5) 0.055(6) -0.014(4) 0.001(4) 0.014(4) C13 0.039(4) 0.036(4) 0.024(4) 0.006(3) 0.004(3) 0.025(4) C14 0.038(4) 0.034(4) 0.021(3) 0.006(3) 0.006(3) 0.021(4) P2 0.0271(9) 0.0254(9) 0.0185(8) 0.0004(7) 0.0032(7) 0.0138(8) C15 0.039(4) 0.028(4) 0.014(3) -0.001(3) 0.005(3) 0.015(3) C16 0.037(5) 0.032(4) 0.053(5) 0.001(4) 0.016(4) 0.011(4) C17 0.045(5) 0.047(5) 0.066(6) -0.011(5) 0.016(5) 0.027(5) C18 0.063(6) 0.036(5) 0.049(5) -0.018(4) 0.005(5) 0.023(5) C19 0.052(6) 0.037(5) 0.058(6) -0.016(4) -0.017(5) 0.014(5) C20 0.036(5) 0.033(5) 0.053(5) -0.004(4) -0.009(4) 0.014(4) C21 0.031(4) 0.023(4) 0.027(4) 0.005(3) 0.012(3) 0.012(3) C22 0.040(5) 0.033(4) 0.029(4) 0.006(3) 0.004(3) 0.009(4) C23 0.046(5) 0.043(5) 0.039(5) 0.000(4) -0.004(4) 0.004(4) C24 0.039(5) 0.049(6) 0.053(6) 0.011(5) 0.011(4) -0.002(4) C25 0.051(6) 0.057(6) 0.039(5) 0.011(5) 0.007(5) -0.007(5) C26 0.046(5) 0.047(5) 0.023(4) 0.003(4) 0.005(4) 0.005(4) P3 0.0187(9) 0.0220(9) 0.0247(9) -0.0001(7) 0.0039(7) 0.0090(7) C27 0.026(4) 0.023(4) 0.028(4) 0.003(3) 0.009(3) 0.012(3) C28 0.031(4) 0.036(4) 0.041(5) 0.008(4) 0.016(4) 0.012(4) C29 0.040(5) 0.043(5) 0.052(6) 0.008(4) 0.023(4) 0.015(4) C30 0.050(5) 0.063(6) 0.037(5) 0.013(4) 0.026(4) 0.036(5) C31 0.037(5) 0.042(5) 0.042(5) -0.002(4) 0.004(4) 0.022(4) C32 0.022(4) 0.034(4) 0.041(4) 0.002(3) 0.010(3) 0.012(3) C33 0.018(3) 0.026(4) 0.022(3) -0.002(3) 0.000(3) 0.010(3) C34 0.028(4) 0.033(4) 0.039(4) 0.004(3) 0.008(3) 0.017(3) C35 0.040(5) 0.043(5) 0.045(5) 0.011(4) 0.009(4) 0.027(4) C36 0.055(6) 0.031(4) 0.042(5) 0.006(4) 0.002(4) 0.019(4) C37 0.033(4) 0.031(4) 0.031(4) 0.007(3) 0.011(3) 0.008(3) C38 0.026(4) 0.029(4) 0.030(4) -0.007(3) -0.001(3) 0.011(3) C39 0.021(3) 0.020(3) 0.032(4) -0.005(3) 0.005(3) 0.007(3) C40 0.026(4) 0.031(4) 0.020(3) -0.007(3) -0.003(3) 0.010(3) P4 0.0226(9) 0.0203(9) 0.0230(9) -0.0014(7) 0.0028(7) 0.0094(7) C41 0.027(4) 0.019(3) 0.028(4) 0.003(3) 0.009(3) 0.011(3) C42 0.030(4) 0.047(5) 0.028(4) 0.002(4) 0.001(3) 0.017(4) C43 0.041(5) 0.049(5) 0.025(4) 0.000(4) 0.009(3) 0.023(4) C44 0.040(5) 0.038(5) 0.035(4) -0.002(4) 0.017(4) 0.018(4) C45 0.033(4) 0.036(4) 0.044(5) -0.003(4) 0.010(4) 0.019(4) C46 0.030(4) 0.021(4) 0.026(4) -0.006(3) 0.001(3) 0.009(3) C47 0.018(3) 0.027(4) 0.042(4) 0.008(3) 0.011(3) 0.009(3) C48 0.062(6) 0.030(4) 0.050(5) -0.003(4) 0.024(5) 0.017(4) C49 0.084(8) 0.030(5) 0.097(9) 0.008(5) 0.051(7) 0.026(5) C50 0.057(7) 0.038(6) 0.098(9) 0.030(6) 0.028(6) 0.027(5) C51 0.050(6) 0.048(6) 0.069(7) 0.036(5) 0.009(5) 0.024(5) C52 0.035(5) 0.036(5) 0.044(5) 0.011(4) -0.001(4) 0.009(4) P5 0.0200(9) 0.0220(9) 0.0266(9) 0.0014(7) 0.0051(7) 0.0088(7) C53 0.016(3) 0.026(4) 0.028(4) 0.009(3) 0.008(3) 0.008(3) C54 0.041(5) 0.027(4) 0.046(5) 0.010(4) 0.004(4) 0.010(4) C55 0.066(6) 0.042(5) 0.030(4) 0.019(4) 0.008(4) 0.015(5) C56 0.048(5) 0.035(5) 0.032(4) 0.003(4) 0.001(4) 0.011(4) C57 0.039(5) 0.027(4) 0.034(4) 0.001(3) 0.007(4) 0.003(4) C58 0.041(5) 0.031(4) 0.032(4) 0.000(3) 0.005(4) 0.016(4) C59 0.019(3) 0.023(4) 0.034(4) -0.005(3) 0.003(3) 0.007(3) C60 0.038(5) 0.044(5) 0.054(6) 0.014(4) 0.017(4) 0.020(4) C61 0.031(5) 0.062(6) 0.066(7) 0.000(5) 0.021(5) 0.016(5) C62 0.022(4) 0.045(5) 0.060(6) -0.023(4) -0.003(4) 0.014(4) C63 0.036(5) 0.039(5) 0.049(5) -0.014(4) -0.004(4) 0.020(4) C64 0.028(4) 0.033(4) 0.038(4) -0.008(3) -0.006(3) 0.015(3) C65 0.023(4) 0.025(4) 0.035(4) -0.001(3) 0.009(3) 0.005(3) C66 0.030(4) 0.022(4) 0.038(4) 0.007(3) 0.015(3) 0.012(3) P6 0.0215(9) 0.0195(9) 0.0310(10) -0.0002(7) 0.0048(7) 0.0091(7) C67 0.031(4) 0.026(4) 0.028(4) -0.003(3) 0.006(3) 0.009(3) C68 0.037(5) 0.032(4) 0.043(5) 0.001(4) 0.010(4) 0.018(4) C69 0.047(5) 0.036(5) 0.048(5) -0.014(4) 0.010(4) 0.008(4) C70 0.043(5) 0.043(5) 0.039(5) -0.014(4) -0.002(4) 0.011(4) C71 0.043(5) 0.054(6) 0.046(5) -0.004(4) -0.010(4) 0.024(5) C72 0.048(5) 0.035(4) 0.040(5) -0.002(4) 0.000(4) 0.027(4) C73 0.020(3) 0.018(3) 0.037(4) 0.000(3) 0.006(3) 0.007(3) C74 0.031(4) 0.032(4) 0.040(4) -0.004(3) 0.008(3) 0.016(4) C75 0.031(4) 0.042(5) 0.049(5) 0.000(4) -0.003(4) 0.020(4) C76 0.035(4) 0.033(4) 0.054(5) -0.002(4) 0.016(4) 0.018(4) C77 0.039(5) 0.040(5) 0.043(5) -0.003(4) 0.017(4) 0.016(4) C78 0.026(4) 0.035(4) 0.045(5) 0.001(4) 0.009(3) 0.015(3) B1 0.020(4) 0.020(4) 0.033(4) 0.008(3) 0.005(3) 0.005(3) C79 0.015(3) 0.020(3) 0.031(4) 0.000(3) 0.000(3) 0.000(3) C80 0.036(5) 0.035(4) 0.040(5) -0.002(4) -0.001(4) 0.016(4) C81 0.032(5) 0.028(4) 0.068(6) -0.014(4) -0.001(4) 0.006(4) C82 0.030(5) 0.029(5) 0.088(8) 0.008(5) 0.007(5) 0.003(4) C83 0.046(5) 0.035(5) 0.060(6) 0.014(4) 0.012(5) 0.016(4) C84 0.031(4) 0.032(4) 0.038(4) 0.007(3) 0.011(3) 0.012(3) C85 0.024(4) 0.022(4) 0.033(4) 0.002(3) 0.000(3) 0.005(3) C86 0.037(5) 0.031(4) 0.031(4) 0.000(3) -0.001(3) 0.009(4) C87 0.060(6) 0.027(4) 0.028(4) -0.001(3) -0.011(4) -0.006(4) C88 0.043(6) 0.030(5) 0.060(7) 0.001(4) -0.032(5) -0.004(4) C89 0.020(4) 0.028(4) 0.082(8) 0.012(5) -0.020(4) 0.000(3) C90 0.023(4) 0.027(4) 0.052(5) 0.005(4) 0.001(4) 0.007(3) C91 0.029(4) 0.022(4) 0.019(3) -0.002(3) 0.003(3) 0.007(3) C92 0.028(4) 0.028(4) 0.029(4) 0.002(3) 0.009(3) 0.013(3) C93 0.031(4) 0.048(5) 0.049(5) 0.004(4) 0.010(4) 0.020(4) C94 0.022(4) 0.052(6) 0.046(5) 0.003(4) 0.012(4) 0.009(4) C95 0.033(4) 0.030(4) 0.046(5) 0.004(4) 0.011(4) 0.005(4) C96 0.027(4) 0.031(4) 0.030(4) 0.003(3) 0.005(3) 0.012(3) C97 0.034(4) 0.024(4) 0.032(4) 0.007(3) 0.011(3) 0.017(3) C98 0.033(4) 0.032(4) 0.048(5) -0.001(4) 0.018(4) 0.009(4) C99 0.039(5) 0.042(5) 0.050(5) 0.011(4) 0.028(4) 0.014(4) C100 0.077(7) 0.044(5) 0.042(5) 0.010(4) 0.033(5) 0.035(5) C101 0.059(6) 0.039(5) 0.026(4) -0.004(4) 0.004(4) 0.019(4) C102 0.030(4) 0.026(4) 0.028(4) -0.002(3) 0.005(3) 0.006(3) B2 0.034(5) 0.035(5) 0.026(4) -0.003(4) 0.006(4) 0.016(4) C103 0.029(4) 0.050(5) 0.027(4) -0.005(4) 0.000(3) 0.017(4) C104 0.043(5) 0.051(6) 0.034(5) -0.013(4) 0.004(4) 0.010(4) C105 0.044(6) 0.087(9) 0.042(6) -0.026(6) -0.002(5) 0.015(6) C106 0.049(6) 0.123(11) 0.030(5) -0.012(6) 0.004(4) 0.046(7) C107 0.067(7) 0.101(9) 0.037(5) 0.007(6) 0.006(5) 0.059(7) C108 0.052(6) 0.064(6) 0.030(4) -0.006(4) -0.005(4) 0.031(5) C109 0.033(4) 0.021(4) 0.031(4) -0.005(3) 0.008(3) 0.010(3) C110 0.044(5) 0.036(4) 0.030(4) 0.005(3) 0.007(4) 0.020(4) C111 0.044(5) 0.049(5) 0.043(5) 0.004(4) 0.018(4) 0.020(4) C112 0.030(4) 0.038(5) 0.041(5) 0.001(4) 0.005(4) 0.012(4) C113 0.032(4) 0.033(4) 0.034(4) -0.002(3) 0.005(3) 0.012(4) C114 0.033(4) 0.031(4) 0.025(4) -0.005(3) 0.004(3) 0.010(3) C115 0.024(4) 0.031(4) 0.028(4) 0.000(3) 0.003(3) 0.011(3) C116 0.037(5) 0.031(4) 0.037(4) -0.004(3) 0.007(4) 0.013(4) C117 0.037(5) 0.032(4) 0.053(5) -0.003(4) 0.007(4) 0.012(4) C118 0.034(5) 0.034(5) 0.059(6) 0.016(4) 0.009(4) 0.005(4) C119 0.038(5) 0.052(6) 0.052(6) 0.016(5) 0.021(4) 0.019(4) C120 0.035(5) 0.047(5) 0.044(5) 0.007(4) 0.010(4) 0.022(4) C121 0.030(4) 0.043(5) 0.024(4) 0.003(3) 0.009(3) 0.020(4) C122 0.046(5) 0.039(5) 0.035(4) 0.005(4) 0.015(4) 0.024(4) C123 0.044(5) 0.058(6) 0.035(4) 0.005(4) 0.013(4) 0.033(5) C124 0.054(6) 0.043(5) 0.037(5) 0.001(4) 0.009(4) 0.031(5) C125 0.052(5) 0.028(4) 0.026(4) 0.000(3) 0.004(4) 0.019(4) C126 0.033(4) 0.032(4) 0.028(4) 0.002(3) 0.003(3) 0.013(3) N1 0.236(25) 0.261(26) 0.364(35) -0.031(24) -0.085(26) 0.181(24) C127 0.289(31) 0.428(39) 0.205(27) 0.017(27) -0.019(26) 0.286(33) C128 0.297(35) 0.628(57) 0.308(40) 0.128(42) 0.016(32) 0.339(42) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 Pt1 P2 2.2496(18) . ? Pt1 P1 2.2603(19) . ? Pt1 S1 2.3529(17) . ? Pt1 S2 2.3806(17) . ? Pt1 Pt2 3.0690(5) . ? Pt1 Pd2 3.0690(5) . ? Pt1 Pt3 3.2159(5) . ? Pt1 Pd3 3.2159(5) . ? Pd1 P2 2.2496(18) . ? Pd1 P1 2.2603(19) . ? Pd1 S1 2.3529(17) . ? Pd1 S2 2.3806(17) . ? Pd1 Pt2 3.0690(5) . ? Pd1 Pd2 3.0690(5) . ? Pd1 Pt3 3.2159(5) . ? Pd1 Pd3 3.2159(5) . ? Pt2 P3 2.2560(18) . ? Pt2 P4 2.2739(18) . ? Pt2 S1 2.3687(18) . ? Pt2 S2 2.3858(17) . ? Pt2 Pt3 3.0878(5) . ? Pt2 Pd3 3.0878(5) . ? Pd2 P3 2.2560(18) . ? Pd2 P4 2.2739(18) . ? Pd2 S1 2.3687(18) . ? Pd2 S2 2.3858(17) . ? Pd2 Pt3 3.0878(5) . ? Pd2 Pd3 3.0878(5) . ? Pt3 P6 2.2499(18) . ? Pt3 P5 2.2702(18) . ? Pt3 S1 2.3434(17) . ? Pt3 S2 2.3791(17) . ? Pd3 P6 2.2499(18) . ? Pd3 P5 2.2702(18) . ? Pd3 S1 2.3434(17) . ? Pd3 S2 2.3791(17) . ? P1 C1 1.8055(74) . ? P1 C7 1.8093(86) . ? P1 C13 1.8330(74) . ? C1 C6 1.3878(105) . ? C1 C2 1.3932(108) . ? C2 C3 1.3883(119) . ? C3 C4 1.3729(131) . ? C4 C5 1.3743(134) . ? C5 C6 1.3809(118) . ? C7 C8 1.3782(117) . ? C7 C12 1.3946(124) . ? C8 C9 1.3988(144) . ? C9 C10 1.3543(172) . ? C10 C11 1.3716(168) . ? C11 C12 1.3792(133) . ? C13 C14 1.5343(101) . ? C14 P2 1.8238(72) . ? P2 C15 1.8032(74) . ? P2 C21 1.8095(76) . ? C15 C16 1.3857(112) . ? C15 C20 1.3866(110) . ? C16 C17 1.3908(118) . ? C17 C18 1.3836(130) . ? C18 C19 1.3710(136) . ? C19 C20 1.3899(125) . ? C21 C22 1.3821(106) . ? C21 C26 1.3933(102) . ? C22 C23 1.3836(118) . ? C23 C24 1.3819(124) . ? C24 C25 1.3751(133) . ? C25 C26 1.3748(124) . ? P3 C27 1.8084(71) . ? P3 C33 1.8177(71) . ? P3 C39 1.8340(71) . ? C27 C28 1.3812(102) . ? C27 C32 1.3911(104) . ? C28 C29 1.3785(112) . ? C29 C30 1.3651(127) . ? C30 C31 1.3948(122) . ? C31 C32 1.3995(110) . ? C33 C34 1.3829(96) . ? C33 C38 1.3968(100) . ? C34 C35 1.3846(107) . ? C35 C36 1.3882(122) . ? C36 C37 1.3753(118) . ? C37 C38 1.3859(105) . ? C39 C40 1.5184(96) . ? C40 P4 1.8442(72) . ? P4 C41 1.8138(71) . ? P4 C47 1.8242(75) . ? C41 C42 1.4026(101) . ? C41 C46 1.4062(101) . ? C42 C43 1.3796(108) . ? C43 C44 1.3826(115) . ? C44 C45 1.3773(114) . ? C45 C46 1.3869(105) . ? C47 C52 1.3717(112) . ? C47 C48 1.3917(113) . ? C48 C49 1.3815(128) . ? C49 C50 1.3624(159) . ? C50 C51 1.3800(153) . ? C51 C52 1.3908(115) . ? P5 C59 1.8163(73) . ? P5 C53 1.8228(73) . ? P5 C65 1.8367(76) . ? C53 C54 1.3896(99) . ? C53 C58 1.4037(105) . ? C54 C55 1.3927(120) . ? C55 C56 1.3750(122) . ? C56 C57 1.3706(110) . ? C57 C58 1.3777(110) . ? C59 C60 1.3784(108) . ? C59 C64 1.3894(107) . ? C60 C61 1.4098(121) . ? C61 C62 1.3771(137) . ? C62 C63 1.3654(127) . ? C63 C64 1.3837(110) . ? C65 C66 1.5249(98) . ? C66 P6 1.8226(71) . ? P6 C73 1.8069(71) . ? P6 C67 1.8153(78) . ? C67 C68 1.3860(107) . ? C67 C72 1.3979(109) . ? C68 C69 1.3850(120) . ? C69 C70 1.3756(133) . ? C70 C71 1.3771(128) . ? C71 C72 1.4005(119) . ? C73 C74 1.3771(107) . ? C73 C78 1.3991(107) . ? C74 C75 1.4000(109) . ? C75 C76 1.3748(121) . ? C76 C77 1.3808(123) . ? C77 C78 1.3890(108) . ? B1 C97 1.6403(113) . ? B1 C91 1.6479(106) . ? B1 C79 1.6554(104) . ? B1 C85 1.6611(108) . ? C79 C84 1.4005(102) . ? C79 C80 1.4042(108) . ? C80 C81 1.3896(116) . ? C81 C82 1.3741(138) . ? C82 C83 1.3608(139) . ? C83 C84 1.3930(114) . ? C85 C86 1.3871(110) . ? C85 C90 1.4226(107) . ? C86 C87 1.3997(114) . ? C87 C88 1.3761(148) . ? C88 C89 1.3827(152) . ? C89 C90 1.3931(117) . ? C91 C96 1.3981(99) . ? C91 C92 1.4059(102) . ? C92 C93 1.3933(106) . ? C93 C94 1.3700(123) . ? C94 C95 1.3840(122) . ? C95 C96 1.3793(106) . ? C97 C98 1.3967(105) . ? C97 C102 1.4005(103) . ? C98 C99 1.3959(114) . ? C99 C100 1.3830(130) . ? C100 C101 1.3826(130) . ? C101 C102 1.3915(110) . ? B2 C121 1.6337(116) . ? B2 C103 1.6413(115) . ? B2 C115 1.6550(117) . ? B2 C109 1.6630(118) . ? C103 C108 1.3802(125) . ? C103 C104 1.4085(118) . ? C104 C105 1.3934(132) . ? C105 C106 1.3604(165) . ? C106 C107 1.3719(161) . ? C107 C108 1.3868(124) . ? C109 C110 1.3906(105) . ? C109 C114 1.4040(107) . ? C110 C111 1.3903(117) . ? C111 C112 1.3902(121) . ? C112 C113 1.3786(111) . ? C113 C114 1.3959(108) . ? C115 C120 1.3969(108) . ? C115 C116 1.4059(107) . ? C116 C117 1.3764(114) . ? C117 C118 1.3764(124) . ? C118 C119 1.3726(130) . ? C119 C120 1.3890(119) . ? C121 C126 1.4051(109) . ? C121 C122 1.4071(108) . ? C122 C123 1.3861(114) . ? C123 C124 1.3837(126) . ? C124 C125 1.3886(119) . ? C125 C126 1.3826(108) . ? N1 C127 1.1665(286) . ? C127 C128 1.5364(295) . ? 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 P2 Pt1 P1 85.19(7) . . ? P2 Pt1 S1 93.18(6) . . ? P1 Pt1 S1 177.36(7) . . ? P2 Pt1 S2 173.41(6) . . ? P1 Pt1 S2 100.99(6) . . ? S1 Pt1 S2 80.73(6) . . ? P2 Pt1 Pt2 123.84(5) . . ? P1 Pt1 Pt2 132.95(5) . . ? S1 Pt1 Pt2 49.68(4) . . ? S2 Pt1 Pt2 49.99(4) . . ? P2 Pt1 Pd2 123.84(5) . . ? P1 Pt1 Pd2 132.95(5) . . ? S1 Pt1 Pd2 49.68(4) . . ? S2 Pt1 Pd2 49.99(4) . . ? Pt2 Pt1 Pd2 0.00(3) . . ? P2 Pt1 Pt3 128.99(5) . . ? P1 Pt1 Pt3 133.41(5) . . ? S1 Pt1 Pt3 46.66(4) . . ? S2 Pt1 Pt3 47.48(4) . . ? Pt2 Pt1 Pt3 58.798(11) . . ? Pd2 Pt1 Pt3 58.798(11) . . ? P2 Pt1 Pd3 128.99(5) . . ? P1 Pt1 Pd3 133.41(5) . . ? S1 Pt1 Pd3 46.66(4) . . ? S2 Pt1 Pd3 47.48(4) . . ? Pt2 Pt1 Pd3 58.798(11) . . ? Pd2 Pt1 Pd3 58.798(11) . . ? Pt3 Pt1 Pd3 0.00(2) . . ? P2 Pd1 P1 85.19(7) . . ? P2 Pd1 S1 93.18(6) . . ? P1 Pd1 S1 177.36(7) . . ? P2 Pd1 S2 173.41(6) . . ? P1 Pd1 S2 100.99(6) . . ? S1 Pd1 S2 80.73(6) . . ? P2 Pd1 Pt2 123.84(5) . . ? P1 Pd1 Pt2 132.95(5) . . ? S1 Pd1 Pt2 49.68(4) . . ? S2 Pd1 Pt2 49.99(4) . . ? P2 Pd1 Pd2 123.84(5) . . ? P1 Pd1 Pd2 132.95(5) . . ? S1 Pd1 Pd2 49.68(4) . . ? S2 Pd1 Pd2 49.99(4) . . ? Pt2 Pd1 Pd2 0.00(3) . . ? P2 Pd1 Pt3 128.99(5) . . ? P1 Pd1 Pt3 133.41(5) . . ? S1 Pd1 Pt3 46.66(4) . . ? S2 Pd1 Pt3 47.48(4) . . ? Pt2 Pd1 Pt3 58.798(11) . . ? Pd2 Pd1 Pt3 58.798(11) . . ? P2 Pd1 Pd3 128.99(5) . . ? P1 Pd1 Pd3 133.41(5) . . ? S1 Pd1 Pd3 46.66(4) . . ? S2 Pd1 Pd3 47.48(4) . . ? Pt2 Pd1 Pd3 58.798(11) . . ? Pd2 Pd1 Pd3 58.798(11) . . ? Pt3 Pd1 Pd3 0.00(2) . . ? P3 Pt2 P4 85.81(7) . . ? P3 Pt2 S1 94.80(6) . . ? P4 Pt2 S1 173.40(6) . . ? P3 Pt2 S2 170.29(6) . . ? P4 Pt2 S2 100.03(6) . . ? S1 Pt2 S2 80.30(6) . . ? P3 Pt2 Pd1 131.82(5) . . ? P4 Pt2 Pd1 126.28(5) . . ? S1 Pt2 Pd1 49.23(4) . . ? S2 Pt2 Pd1 49.84(4) . . ? P3 Pt2 Pt1 131.82(5) . . ? P4 Pt2 Pt1 126.28(5) . . ? S1 Pt2 Pt1 49.23(4) . . ? S2 Pt2 Pt1 49.84(4) . . ? Pd1 Pt2 Pt1 0.00(2) . . ? P3 Pt2 Pt3 121.17(5) . . ? P4 Pt2 Pt3 135.93(5) . . ? S1 Pt2 Pt3 48.71(4) . . ? S2 Pt2 Pt3 49.51(4) . . ? Pd1 Pt2 Pt3 62.977(11) . . ? Pt1 Pt2 Pt3 62.977(11) . . ? P3 Pt2 Pd3 121.17(5) . . ? P4 Pt2 Pd3 135.93(5) . . ? S1 Pt2 Pd3 48.71(4) . . ? S2 Pt2 Pd3 49.51(4) . . ? Pd1 Pt2 Pd3 62.977(11) . . ? Pt1 Pt2 Pd3 62.977(11) . . ? Pt3 Pt2 Pd3 0.00(2) . . ? P3 Pd2 P4 85.81(7) . . ? P3 Pd2 S1 94.80(6) . . ? P4 Pd2 S1 173.40(6) . . ? P3 Pd2 S2 170.29(6) . . ? P4 Pd2 S2 100.03(6) . . ? S1 Pd2 S2 80.30(6) . . ? P3 Pd2 Pd1 131.82(5) . . ? P4 Pd2 Pd1 126.28(5) . . ? S1 Pd2 Pd1 49.23(4) . . ? S2 Pd2 Pd1 49.84(4) . . ? P3 Pd2 Pt1 131.82(5) . . ? P4 Pd2 Pt1 126.28(5) . . ? S1 Pd2 Pt1 49.23(4) . . ? S2 Pd2 Pt1 49.84(4) . . ? Pd1 Pd2 Pt1 0.00(2) . . ? P3 Pd2 Pt3 121.17(5) . . ? P4 Pd2 Pt3 135.93(5) . . ? S1 Pd2 Pt3 48.71(4) . . ? S2 Pd2 Pt3 49.51(4) . . ? Pd1 Pd2 Pt3 62.977(11) . . ? Pt1 Pd2 Pt3 62.977(11) . . ? P3 Pd2 Pd3 121.17(5) . . ? P4 Pd2 Pd3 135.93(5) . . ? S1 Pd2 Pd3 48.71(4) . . ? S2 Pd2 Pd3 49.51(4) . . ? Pd1 Pd2 Pd3 62.977(11) . . ? Pt1 Pd2 Pd3 62.977(11) . . ? Pt3 Pd2 Pd3 0.00(2) . . ? P6 Pt3 P5 85.66(7) . . ? P6 Pt3 S1 93.23(6) . . ? P5 Pt3 S1 170.27(6) . . ? P6 Pt3 S2 172.52(6) . . ? P5 Pt3 S2 100.87(6) . . ? S1 Pt3 S2 80.95(6) . . ? P6 Pt3 Pd2 128.92(5) . . ? P5 Pt3 Pd2 124.99(5) . . ? S1 Pt3 Pd2 49.41(4) . . ? S2 Pt3 Pd2 49.70(4) . . ? P6 Pt3 Pt2 128.92(5) . . ? P5 Pt3 Pt2 124.99(5) . . ? S1 Pt3 Pt2 49.41(4) . . ? S2 Pt3 Pt2 49.70(4) . . ? Pd2 Pt3 Pt2 0.00(3) . . ? P6 Pt3 Pt1 125.01(5) . . ? P5 Pt3 Pt1 140.13(5) . . ? S1 Pt3 Pt1 46.90(4) . . ? S2 Pt3 Pt1 47.51(4) . . ? Pd2 Pt3 Pt1 58.225(11) . . ? Pt2 Pt3 Pt1 58.225(11) . . ? P6 Pt3 Pd1 125.01(5) . . ? P5 Pt3 Pd1 140.13(5) . . ? S1 Pt3 Pd1 46.90(4) . . ? S2 Pt3 Pd1 47.51(4) . . ? Pd2 Pt3 Pd1 58.225(11) . . ? Pt2 Pt3 Pd1 58.225(11) . . ? Pt1 Pt3 Pd1 0.00(2) . . ? P6 Pd3 P5 85.66(7) . . ? P6 Pd3 S1 93.23(6) . . ? P5 Pd3 S1 170.27(6) . . ? P6 Pd3 S2 172.52(6) . . ? P5 Pd3 S2 100.87(6) . . ? S1 Pd3 S2 80.95(6) . . ? P6 Pd3 Pd2 128.92(5) . . ? P5 Pd3 Pd2 124.99(5) . . ? S1 Pd3 Pd2 49.41(4) . . ? S2 Pd3 Pd2 49.70(4) . . ? P6 Pd3 Pt2 128.92(5) . . ? P5 Pd3 Pt2 124.99(5) . . ? S1 Pd3 Pt2 49.41(4) . . ? S2 Pd3 Pt2 49.70(4) . . ? Pd2 Pd3 Pt2 0.00(3) . . ? P6 Pd3 Pt1 125.01(5) . . ? P5 Pd3 Pt1 140.13(5) . . ? S1 Pd3 Pt1 46.90(4) . . ? S2 Pd3 Pt1 47.51(4) . . ? Pd2 Pd3 Pt1 58.225(11) . . ? Pt2 Pd3 Pt1 58.225(11) . . ? P6 Pd3 Pd1 125.01(5) . . ? P5 Pd3 Pd1 140.13(5) . . ? S1 Pd3 Pd1 46.90(4) . . ? S2 Pd3 Pd1 47.51(4) . . ? Pd2 Pd3 Pd1 58.225(11) . . ? Pt2 Pd3 Pd1 58.225(11) . . ? Pt1 Pd3 Pd1 0.00(2) . . ? Pd3 S1 Pt3 0.00(3) . . ? Pd3 S1 Pt1 86.44(6) . . ? Pt3 S1 Pt1 86.44(6) . . ? Pd3 S1 Pd1 86.44(6) . . ? Pt3 S1 Pd1 86.44(6) . . ? Pt1 S1 Pd1 0.00(3) . . ? Pd3 S1 Pt2 81.88(5) . . ? Pt3 S1 Pt2 81.88(5) . . ? Pt1 S1 Pt2 81.08(5) . . ? Pd1 S1 Pt2 81.08(5) . . ? Pd3 S1 Pd2 81.88(5) . . ? Pt3 S1 Pd2 81.88(5) . . ? Pt1 S1 Pd2 81.08(5) . . ? Pd1 S1 Pd2 81.08(5) . . ? Pt2 S1 Pd2 0.00(3) . . ? Pd3 S2 Pt3 0.00(3) . . ? Pd3 S2 Pt1 85.01(6) . . ? Pt3 S2 Pt1 85.01(6) . . ? Pd3 S2 Pd1 85.01(6) . . ? Pt3 S2 Pd1 85.01(6) . . ? Pt1 S2 Pd1 0.00(3) . . ? Pd3 S2 Pt2 80.79(5) . . ? Pt3 S2 Pt2 80.79(5) . . ? Pt1 S2 Pt2 80.16(5) . . ? Pd1 S2 Pt2 80.16(5) . . ? Pd3 S2 Pd2 80.79(5) . . ? Pt3 S2 Pd2 80.79(5) . . ? Pt1 S2 Pd2 80.16(5) . . ? Pd1 S2 Pd2 80.16(5) . . ? Pt2 S2 Pd2 0.00(3) . . ? C1 P1 C7 108.5(4) . . ? C1 P1 C13 107.3(4) . . ? C7 P1 C13 101.7(4) . . ? C1 P1 Pt1 118.7(2) . . ? C7 P1 Pt1 111.7(3) . . ? C13 P1 Pt1 107.5(2) . . ? C1 P1 Pd1 118.7(2) . . ? C7 P1 Pd1 111.7(3) . . ? C13 P1 Pd1 107.5(2) . . ? Pt1 P1 Pd1 0.00(3) . . ? C6 C1 C2 117.4(7) . . ? C6 C1 P1 119.5(6) . . ? C2 C1 P1 122.9(6) . . ? C3 C2 C1 120.9(8) . . ? C4 C3 C2 119.7(9) . . ? C3 C4 C5 120.9(9) . . ? C4 C5 C6 118.9(9) . . ? C5 C6 C1 122.2(8) . . ? C8 C7 C12 118.7(9) . . ? C8 C7 P1 121.8(7) . . ? C12 C7 P1 119.1(7) . . ? C7 C8 C9 119.8(11) . . ? C10 C9 C8 120.8(11) . . ? C9 C10 C11 119.9(10) . . ? C10 C11 C12 120.3(12) . . ? C11 C12 C7 120.4(10) . . ? C14 C13 P1 107.2(5) . . ? C13 C14 P2 106.6(5) . . ? C15 P2 C21 105.6(3) . . ? C15 P2 C14 109.9(3) . . ? C21 P2 C14 105.3(4) . . ? C15 P2 Pd1 115.2(2) . . ? C21 P2 Pd1 112.7(2) . . ? C14 P2 Pd1 107.7(2) . . ? C15 P2 Pt1 115.2(2) . . ? C21 P2 Pt1 112.7(2) . . ? C14 P2 Pt1 107.7(2) . . ? Pd1 P2 Pt1 0.00(3) . . ? C16 C15 C20 119.4(7) . . ? C16 C15 P2 119.6(6) . . ? C20 C15 P2 120.6(6) . . ? C15 C16 C17 121.1(8) . . ? C18 C17 C16 118.6(9) . . ? C19 C18 C17 120.9(8) . . ? C18 C19 C20 120.4(9) . . ? C15 C20 C19 119.6(9) . . ? C22 C21 C26 118.3(7) . . ? C22 C21 P2 119.8(6) . . ? C26 C21 P2 121.9(6) . . ? C21 C22 C23 120.8(8) . . ? C24 C23 C22 119.8(9) . . ? C25 C24 C23 120.1(9) . . ? C26 C25 C24 119.8(9) . . ? C25 C26 C21 121.1(8) . . ? C27 P3 C33 105.9(3) . . ? C27 P3 C39 106.6(3) . . ? C33 P3 C39 104.9(3) . . ? C27 P3 Pt2 122.3(2) . . ? C33 P3 Pt2 108.5(2) . . ? C39 P3 Pt2 107.5(2) . . ? C27 P3 Pd2 122.3(2) . . ? C33 P3 Pd2 108.5(2) . . ? C39 P3 Pd2 107.5(2) . . ? Pt2 P3 Pd2 0.00(3) . . ? C28 C27 C32 120.1(7) . . ? C28 C27 P3 121.7(6) . . ? C32 C27 P3 118.2(5) . . ? C29 C28 C27 119.3(8) . . ? C30 C29 C28 122.3(8) . . ? C29 C30 C31 118.7(8) . . ? C30 C31 C32 120.2(8) . . ? C27 C32 C31 119.4(7) . . ? C34 C33 C38 119.7(7) . . ? C34 C33 P3 120.6(6) . . ? C38 C33 P3 119.6(5) . . ? C33 C34 C35 120.2(7) . . ? C34 C35 C36 120.0(8) . . ? C37 C36 C35 119.8(8) . . ? C36 C37 C38 120.6(8) . . ? C37 C38 C33 119.5(7) . . ? C40 C39 P3 108.6(5) . . ? C39 C40 P4 108.7(5) . . ? C41 P4 C47 104.8(3) . . ? C41 P4 C40 104.9(3) . . ? C47 P4 C40 105.0(3) . . ? C41 P4 Pd2 122.3(2) . . ? C47 P4 Pd2 111.0(3) . . ? C40 P4 Pd2 107.5(2) . . ? C41 P4 Pt2 122.3(2) . . ? C47 P4 Pt2 111.0(3) . . ? C40 P4 Pt2 107.5(2) . . ? Pd2 P4 Pt2 0.00(3) . . ? C42 C41 C46 119.3(7) . . ? C42 C41 P4 121.4(6) . . ? C46 C41 P4 119.3(5) . . ? C43 C42 C41 119.8(7) . . ? C42 C43 C44 120.5(8) . . ? C45 C44 C43 120.4(7) . . ? C44 C45 C46 120.3(8) . . ? C45 C46 C41 119.6(7) . . ? C52 C47 C48 119.2(8) . . ? C52 C47 P4 121.3(6) . . ? C48 C47 P4 119.6(6) . . ? C49 C48 C47 119.7(9) . . ? C50 C49 C48 120.8(10) . . ? C49 C50 C51 120.2(9) . . ? C50 C51 C52 119.2(10) . . ? C47 C52 C51 120.9(9) . . ? C59 P5 C53 104.9(3) . . ? C59 P5 C65 105.3(3) . . ? C53 P5 C65 105.4(3) . . ? C59 P5 Pd3 120.5(3) . . ? C53 P5 Pd3 112.6(2) . . ? C65 P5 Pd3 106.9(2) . . ? C59 P5 Pt3 120.5(3) . . ? C53 P5 Pt3 112.6(2) . . ? C65 P5 Pt3 106.9(2) . . ? Pd3 P5 Pt3 0.00(3) . . ? C54 C53 C58 118.0(7) . . ? C54 C53 P5 123.4(6) . . ? C58 C53 P5 118.6(5) . . ? C53 C54 C55 121.1(8) . . ? C56 C55 C54 119.6(8) . . ? C57 C56 C55 119.9(8) . . ? C56 C57 C58 121.2(8) . . ? C57 C58 C53 120.1(7) . . ? C60 C59 C64 120.0(7) . . ? C60 C59 P5 120.1(6) . . ? C64 C59 P5 119.9(6) . . ? C59 C60 C61 119.2(8) . . ? C62 C61 C60 120.7(9) . . ? C63 C62 C61 118.9(8) . . ? C62 C63 C64 121.9(9) . . ? C63 C64 C59 119.3(8) . . ? C66 C65 P5 108.3(5) . . ? C65 C66 P6 106.7(5) . . ? C73 P6 C67 107.4(4) . . ? C73 P6 C66 106.5(3) . . ? C67 P6 C66 101.7(4) . . ? C73 P6 Pt3 118.8(2) . . ? C67 P6 Pt3 114.3(3) . . ? C66 P6 Pt3 106.6(2) . . ? C73 P6 Pd3 118.8(2) . . ? C67 P6 Pd3 114.3(3) . . ? C66 P6 Pd3 106.6(2) . . ? Pt3 P6 Pd3 0.00(3) . . ? C68 C67 C72 118.6(7) . . ? C68 C67 P6 120.4(6) . . ? C72 C67 P6 120.7(6) . . ? C69 C68 C67 120.5(8) . . ? C70 C69 C68 120.5(8) . . ? C69 C70 C71 120.5(8) . . ? C70 C71 C72 119.2(9) . . ? C67 C72 C71 120.7(8) . . ? C74 C73 C78 118.9(7) . . ? C74 C73 P6 120.3(6) . . ? C78 C73 P6 120.8(6) . . ? C73 C74 C75 120.2(8) . . ? C76 C75 C74 120.0(8) . . ? C75 C76 C77 120.9(8) . . ? C76 C77 C78 118.9(8) . . ? C77 C78 C73 121.1(8) . . ? C97 B1 C91 110.4(6) . . ? C97 B1 C79 109.9(6) . . ? C91 B1 C79 108.2(6) . . ? C97 B1 C85 110.2(6) . . ? C91 B1 C85 107.7(6) . . ? C79 B1 C85 110.4(6) . . ? C84 C79 C80 114.7(7) . . ? C84 C79 B1 122.6(7) . . ? C80 C79 B1 122.4(7) . . ? C81 C80 C79 122.3(8) . . ? C82 C81 C80 120.7(9) . . ? C83 C82 C81 119.0(9) . . ? C82 C83 C84 120.5(9) . . ? C83 C84 C79 122.8(8) . . ? C86 C85 C90 115.8(7) . . ? C86 C85 B1 120.8(7) . . ? C90 C85 B1 123.4(7) . . ? C85 C86 C87 121.8(9) . . ? C88 C87 C86 121.9(10) . . ? C87 C88 C89 117.5(9) . . ? C88 C89 C90 121.5(9) . . ? C89 C90 C85 121.4(9) . . ? C96 C91 C92 114.7(7) . . ? C96 C91 B1 121.3(7) . . ? C92 C91 B1 123.9(6) . . ? C93 C92 C91 122.7(7) . . ? C94 C93 C92 120.0(8) . . ? C93 C94 C95 119.4(8) . . ? C96 C95 C94 119.9(8) . . ? C95 C96 C91 123.3(7) . . ? C98 C97 C102 114.9(7) . . ? C98 C97 B1 120.4(7) . . ? C102 C97 B1 124.7(7) . . ? C99 C98 C97 123.8(8) . . ? C100 C99 C98 119.1(8) . . ? C101 C100 C99 119.3(8) . . ? C100 C101 C102 120.3(8) . . ? C101 C102 C97 122.6(8) . . ? C121 B2 C103 106.7(7) . . ? C121 B2 C115 111.3(6) . . ? C103 B2 C115 111.2(7) . . ? C121 B2 C109 111.3(6) . . ? C103 B2 C109 109.6(6) . . ? C115 B2 C109 106.8(6) . . ? C108 C103 C104 113.9(8) . . ? C108 C103 B2 121.8(8) . . ? C104 C103 B2 124.3(8) . . ? C105 C104 C103 122.3(10) . . ? C106 C105 C104 121.2(11) . . ? C105 C106 C107 118.2(10) . . ? C106 C107 C108 120.3(11) . . ? C103 C108 C107 124.0(10) . . ? C110 C109 C114 114.7(7) . . ? C110 C109 B2 124.6(7) . . ? C114 C109 B2 120.6(7) . . ? C111 C110 C109 123.2(8) . . ? C110 C111 C112 120.1(8) . . ? C113 C112 C111 119.1(8) . . ? C112 C113 C114 119.5(8) . . ? C113 C114 C109 123.4(7) . . ? C120 C115 C116 114.7(7) . . ? C120 C115 B2 126.4(7) . . ? C116 C115 B2 118.9(7) . . ? C117 C116 C115 122.4(8) . . ? C116 C117 C118 121.2(8) . . ? C119 C118 C117 118.5(8) . . ? C118 C119 C120 120.2(8) . . ? C119 C120 C115 123.0(8) . . ? C126 C121 C122 114.2(7) . . ? C126 C121 B2 125.7(7) . . ? C122 C121 B2 120.0(7) . . ? C123 C122 C121 122.9(8) . . ? C124 C123 C122 120.5(8) . . ? C123 C124 C125 118.8(8) . . ? C126 C125 C124 119.6(8) . . ? C125 C126 C121 124.0(8) . . ? N1 C127 C128 174.1(48) . . ? _refine_diff_density_max 1.132 _refine_diff_density_min -1.182 _refine_diff_density_rms 0.172 data_zn _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C104 H96 Cl2 O8 P8 Pt4 S4 Zn' _chemical_formula_weight 2766.44 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M C222(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.649(8) _cell_length_b 33.654(19) _cell_length_c 23.209(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10661(10) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 18388 _cell_measurement_theta_min 1.44 _cell_measurement_theta_max 26.94 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.724 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5376 _exptl_absorpt_coefficient_mu 5.753 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.651 _exptl_absorpt_correction_T_max 0.977 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(2) _diffrn_radiation_wavelength 0.68650 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 24591 _diffrn_reflns_av_R_equivalents 0.0889 _diffrn_reflns_av_sigmaI/netI 0.1143 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10357 _reflns_number_gt 8358 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'local programs' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXTL and local programs' _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^ > 2sigma(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^)+(0.0000P)^2^+1074.3800P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00024(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.11(2) _refine_ls_number_reflns 10357 _refine_ls_number_parameters 593 _refine_ls_number_restraints 1578 _refine_ls_R_factor_all 0.1239 _refine_ls_R_factor_gt 0.1052 _refine_ls_wR_factor_ref 0.2295 _refine_ls_wR_factor_gt 0.2223 _refine_ls_goodness_of_fit_ref 1.219 _refine_ls_restrained_S_all 1.145 _refine_ls_shift/su_max 0.002 _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 Pt1 Pt 0.58925(6) 0.24179(3) 0.79070(4) 0.0272(2) Uani 1 1 d U . . Pt2 Pt 0.52813(7) 0.40226(3) 0.68510(5) 0.0381(3) Uani 1 1 d U . . Zn1 Zn 0.5000 0.32270(10) 0.7500 0.0262(9) Uani 1 2 d SU . . S1 S 0.5708(3) 0.26834(15) 0.6966(3) 0.0269(14) Uani 1 1 d U . . S2 S 0.3906(4) 0.37571(18) 0.7328(3) 0.0289(14) Uani 1 1 d U . . P1 P 0.5836(5) 0.21136(19) 0.8766(3) 0.0321(14) Uani 1 1 d U . . P2 P 0.7478(4) 0.22228(19) 0.7880(3) 0.0317(14) Uani 1 1 d U . . P3 P 0.4472(6) 0.4304(2) 0.6102(4) 0.055(2) Uani 1 1 d U . . P4 P 0.6664(6) 0.4248(3) 0.6413(5) 0.060(2) Uani 1 1 d U . . C1 C 0.5214(15) 0.1625(6) 0.8719(9) 0.035(4) Uani 1 1 d DU . . C2 C 0.4391(17) 0.1602(6) 0.8383(11) 0.069(8) Uani 1 1 d DU . . H2 H 0.4128 0.1829 0.8193 0.083 Uiso 1 1 calc R . . C3 C 0.3956(18) 0.1226(7) 0.8334(13) 0.078(9) Uani 1 1 d DU . . H3 H 0.3386 0.1199 0.8103 0.094 Uiso 1 1 calc R . . C4 C 0.4310(18) 0.0905(6) 0.8599(13) 0.066(8) Uani 1 1 d DU . . H4 H 0.4010 0.0653 0.8544 0.079 Uiso 1 1 calc R . . C5 C 0.5085(18) 0.0940(6) 0.8941(12) 0.057(6) Uani 1 1 d DU . . H5 H 0.5271 0.0723 0.9178 0.068 Uiso 1 1 calc R . . C6 C 0.5639(15) 0.1296(6) 0.8960(12) 0.053(6) Uani 1 1 d DU . . H6 H 0.6271 0.1305 0.9131 0.063 Uiso 1 1 calc R . . C7 C 0.5246(14) 0.2392(6) 0.9360(9) 0.042(5) Uani 1 1 d DU . . C8 C 0.5455(14) 0.2791(6) 0.9384(9) 0.042(5) Uani 1 1 d DU . . H8 H 0.5893 0.2913 0.9120 0.051 Uiso 1 1 calc R . . C9 C 0.4985(16) 0.3008(6) 0.9824(10) 0.053(6) Uani 1 1 d DU . . H9 H 0.5107 0.3285 0.9855 0.063 Uiso 1 1 calc R . . C10 C 0.4373(18) 0.2837(7) 1.0198(11) 0.055(7) Uani 1 1 d DU . . H10 H 0.4064 0.2994 1.0485 0.066 Uiso 1 1 calc R . . C11 C 0.4192(17) 0.2449(7) 1.0171(10) 0.058(6) Uani 1 1 d DU . . H11 H 0.3778 0.2329 1.0451 0.069 Uiso 1 1 calc R . . C12 C 0.4611(16) 0.2214(6) 0.9733(10) 0.048(6) Uani 1 1 d DU . . H12 H 0.4455 0.1940 0.9698 0.057 Uiso 1 1 calc R . . C13 C 0.7085(18) 0.2020(8) 0.8996(12) 0.038(5) Uani 1 1 d U . . H13A H 0.7379 0.2267 0.9152 0.046 Uiso 1 1 calc R . . H13B H 0.7092 0.1816 0.9304 0.046 Uiso 1 1 calc R . . C14 C 0.767(2) 0.1875(8) 0.8479(12) 0.038(4) Uani 1 1 d U . . H14A H 0.7455 0.1606 0.8367 0.046 Uiso 1 1 calc R . . H14B H 0.8378 0.1864 0.8578 0.046 Uiso 1 1 calc R . . C15 C 0.8056(14) 0.1983(6) 0.7239(8) 0.035(4) Uani 1 1 d DU . . C16 C 0.8627(15) 0.1650(6) 0.7309(9) 0.051(6) Uani 1 1 d DU . . H16 H 0.8684 0.1523 0.7672 0.061 Uiso 1 1 calc R . . C17 C 0.9126(16) 0.1506(6) 0.6818(10) 0.049(5) Uani 1 1 d DU . . H17 H 0.9534 0.1279 0.6854 0.059 Uiso 1 1 calc R . . C18 C 0.9036(16) 0.1682(6) 0.6307(10) 0.045(5) Uani 1 1 d DU . . H18 H 0.9364 0.1575 0.5981 0.053 Uiso 1 1 calc R . . C19 C 0.8487(19) 0.2008(7) 0.6251(9) 0.053(6) Uani 1 1 d DU . . H19 H 0.8453 0.2136 0.5887 0.063 Uiso 1 1 calc R . . C20 C 0.7956(15) 0.2168(6) 0.6719(8) 0.035(4) Uani 1 1 d DU . . H20 H 0.7547 0.2394 0.6674 0.042 Uiso 1 1 calc R . . C21 C 0.8301(13) 0.2651(6) 0.8012(10) 0.039(4) Uani 1 1 d DU . . C22 C 0.9250(14) 0.2568(6) 0.8164(9) 0.048(6) Uani 1 1 d DU . . H22 H 0.9485 0.2304 0.8198 0.058 Uiso 1 1 calc R . . C23 C 0.9856(15) 0.2899(6) 0.8269(11) 0.049(5) Uani 1 1 d DU . . H23 H 1.0512 0.2852 0.8387 0.059 Uiso 1 1 calc R . . C24 C 0.9567(16) 0.3274(6) 0.8214(16) 0.075(8) Uani 1 1 d DU . . H24 H 1.0017 0.3487 0.8260 0.090 Uiso 1 1 calc R . . C25 C 0.8626(17) 0.3343(6) 0.8093(18) 0.089(9) Uani 1 1 d DU . . H25 H 0.8388 0.3608 0.8103 0.106 Uiso 1 1 calc R . . C26 C 0.7978(16) 0.3034(6) 0.7950(16) 0.078(8) Uani 1 1 d DU . . H26 H 0.7336 0.3089 0.7814 0.094 Uiso 1 1 calc R . . C27 C 0.350(3) 0.4029(13) 0.5683(17) 0.146(13) Uani 1 1 d DU . . C28 C 0.270(3) 0.3924(15) 0.6000(16) 0.187(15) Uani 1 1 d DU . . H28 H 0.2676 0.3964 0.6404 0.225 Uiso 1 1 calc R . . C29 C 0.191(3) 0.3752(15) 0.5699(19) 0.200(16) Uani 1 1 d DU . . H29 H 0.1335 0.3680 0.5907 0.241 Uiso 1 1 calc R . . C30 C 0.194(3) 0.3690(15) 0.5133(19) 0.186(16) Uani 1 1 d DU . . H30 H 0.1402 0.3567 0.4943 0.223 Uiso 1 1 calc R . . C31 C 0.272(3) 0.3802(15) 0.4837(16) 0.160(15) Uani 1 1 d DU . . H31 H 0.2731 0.3763 0.4431 0.192 Uiso 1 1 calc R . . C32 C 0.355(3) 0.3977(14) 0.5099(17) 0.151(14) Uani 1 1 d DU . . H32 H 0.4108 0.4054 0.4881 0.182 Uiso 1 1 calc R . . C33 C 0.395(2) 0.4778(8) 0.6258(13) 0.078(6) Uani 1 1 d DU . . C34 C 0.4185(19) 0.4948(7) 0.6777(13) 0.080(8) Uani 1 1 d DU . . H34 H 0.4585 0.4812 0.7047 0.096 Uiso 1 1 calc R . . C35 C 0.382(2) 0.5330(8) 0.6895(14) 0.097(10) Uani 1 1 d DU . . H35 H 0.3972 0.5452 0.7253 0.116 Uiso 1 1 calc R . . C36 C 0.327(3) 0.5526(9) 0.6512(17) 0.113(12) Uani 1 1 d DU . . H36 H 0.3055 0.5789 0.6590 0.135 Uiso 1 1 calc R . . C37 C 0.301(3) 0.5347(10) 0.6023(17) 0.126(12) Uani 1 1 d DU . . H37 H 0.2563 0.5477 0.5773 0.151 Uiso 1 1 calc R . . C38 C 0.338(3) 0.4971(10) 0.5859(13) 0.099(10) Uani 1 1 d DU . . H38 H 0.3248 0.4859 0.5491 0.119 Uiso 1 1 calc R . . C39 C 0.537(3) 0.4387(10) 0.5532(16) 0.068(6) Uani 1 1 d U . . H39A H 0.5554 0.4132 0.5349 0.081 Uiso 1 1 calc R . . H39B H 0.5101 0.4565 0.5233 0.081 Uiso 1 1 calc R . . C40 C 0.623(3) 0.4567(10) 0.5795(16) 0.065(7) Uani 1 1 d U . . H40A H 0.6057 0.4835 0.5939 0.078 Uiso 1 1 calc R . . H40B H 0.6754 0.4594 0.5506 0.078 Uiso 1 1 calc R . . C41 C 0.755(2) 0.4534(8) 0.6869(15) 0.086(8) Uani 1 1 d DU . . C42 C 0.812(2) 0.4364(8) 0.7286(15) 0.099(7) Uani 1 1 d DU . . H42 H 0.8116 0.4086 0.7355 0.119 Uiso 1 1 calc R . . C43 C 0.872(2) 0.4626(10) 0.7610(14) 0.104(8) Uani 1 1 d DU . . H43 H 0.9151 0.4520 0.7891 0.124 Uiso 1 1 calc R . . C44 C 0.868(3) 0.5016(10) 0.7529(15) 0.101(10) Uani 1 1 d DU . . H44 H 0.9030 0.5185 0.7785 0.121 Uiso 1 1 calc R . . C45 C 0.817(3) 0.5177(8) 0.7099(17) 0.108(10) Uani 1 1 d DU . . H45 H 0.8210 0.5454 0.7027 0.129 Uiso 1 1 calc R . . C46 C 0.757(3) 0.4933(9) 0.6750(15) 0.099(10) Uani 1 1 d DU . . H46 H 0.7193 0.5041 0.6445 0.118 Uiso 1 1 calc R . . C47 C 0.7379(19) 0.3827(7) 0.6081(12) 0.066(6) Uani 1 1 d DU . . C48 C 0.826(2) 0.3911(8) 0.5825(13) 0.086(9) Uani 1 1 d DU . . H48 H 0.8521 0.4173 0.5818 0.103 Uiso 1 1 calc R . . C49 C 0.8765(18) 0.3588(9) 0.5573(13) 0.084(9) Uani 1 1 d DU . . H49 H 0.9372 0.3637 0.5386 0.101 Uiso 1 1 calc R . . C50 C 0.8420(18) 0.3217(8) 0.5587(14) 0.078(8) Uani 1 1 d DU . . H50 H 0.8797 0.3005 0.5433 0.093 Uiso 1 1 calc R . . C51 C 0.7545(18) 0.3146(7) 0.5819(13) 0.062(7) Uani 1 1 d DU . . H51 H 0.7281 0.2885 0.5802 0.075 Uiso 1 1 calc R . . C52 C 0.7002(16) 0.3450(7) 0.6091(12) 0.058(6) Uani 1 1 d DU . . H52 H 0.6394 0.3395 0.6274 0.069 Uiso 1 1 calc R . . Cl1 Cl 0.6403(6) 0.4118(2) 0.4070(5) 0.063(3) Uani 1 1 d U . . O1 O 0.578(4) 0.4430(10) 0.415(2) 0.21(2) Uani 1 1 d U . . O2 O 0.647(3) 0.4063(9) 0.3446(16) 0.127(13) Uani 1 1 d U . . O3 O 0.728(3) 0.4250(16) 0.429(2) 0.20(2) Uani 1 1 d U . . O4 O 0.623(3) 0.3765(8) 0.4352(16) 0.129(14) Uani 1 1 d U . . 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 Pt1 0.0150(4) 0.0257(4) 0.0408(5) -0.0074(4) -0.0084(4) 0.0054(4) Pt2 0.0222(5) 0.0346(5) 0.0574(7) 0.0090(5) -0.0022(5) -0.0116(4) Zn1 0.0093(17) 0.0166(17) 0.053(3) 0.000 0.0030(15) 0.000 S1 0.007(2) 0.025(3) 0.049(4) -0.001(3) -0.002(2) 0.0026(18) S2 0.012(2) 0.033(3) 0.041(3) 0.003(2) -0.001(2) 0.0020(19) P1 0.019(3) 0.035(3) 0.043(4) -0.004(3) -0.010(3) 0.014(3) P2 0.013(3) 0.039(3) 0.044(4) -0.015(3) -0.009(3) 0.002(2) P3 0.041(4) 0.038(4) 0.086(7) 0.027(4) -0.015(4) -0.014(3) P4 0.030(4) 0.055(5) 0.096(7) 0.022(4) 0.001(4) -0.020(3) C1 0.033(10) 0.043(7) 0.028(13) -0.007(8) 0.011(9) -0.002(7) C2 0.068(16) 0.041(11) 0.10(2) 0.027(14) -0.034(13) -0.019(10) C3 0.071(17) 0.050(13) 0.11(2) 0.029(14) -0.043(14) -0.038(12) C4 0.065(16) 0.038(11) 0.09(2) 0.016(13) -0.010(12) -0.024(11) C5 0.058(7) 0.050(6) 0.062(7) 0.004(5) 0.001(4) 0.002(4) C6 0.034(12) 0.053(9) 0.072(17) 0.020(12) -0.001(11) -0.011(8) C7 0.022(10) 0.052(10) 0.052(13) -0.018(10) 0.002(8) -0.004(9) C8 0.023(12) 0.043(9) 0.061(15) -0.016(10) 0.000(10) 0.013(9) C9 0.030(13) 0.063(12) 0.066(17) -0.034(11) 0.001(10) 0.002(11) C10 0.044(15) 0.065(12) 0.058(16) -0.020(13) 0.002(10) 0.020(12) C11 0.028(12) 0.071(13) 0.074(15) -0.018(13) 0.013(11) 0.012(12) C12 0.013(11) 0.059(12) 0.071(15) -0.023(11) 0.006(9) -0.008(10) C13 0.024(8) 0.045(14) 0.045(10) -0.007(10) -0.011(9) 0.009(8) C14 0.034(5) 0.040(6) 0.042(5) -0.004(4) -0.002(4) 0.003(4) C15 0.025(11) 0.036(11) 0.043(7) -0.008(7) -0.009(9) 0.010(8) C16 0.039(13) 0.058(13) 0.055(12) -0.022(10) -0.022(11) 0.031(10) C17 0.034(12) 0.041(12) 0.072(14) -0.019(10) -0.008(13) 0.009(10) C18 0.023(11) 0.045(12) 0.066(12) -0.019(10) 0.004(12) -0.006(9) C19 0.050(15) 0.046(14) 0.063(11) 0.006(11) 0.030(12) 0.003(10) C20 0.032(6) 0.036(6) 0.037(5) -0.001(4) 0.003(4) -0.002(4) C21 0.036(5) 0.039(5) 0.043(6) -0.004(4) -0.003(4) 0.001(4) C22 0.038(9) 0.049(9) 0.057(14) 0.004(14) -0.019(12) -0.002(7) C23 0.043(6) 0.052(6) 0.053(7) -0.002(5) -0.003(4) 0.000(4) C24 0.037(11) 0.052(8) 0.14(2) -0.014(17) -0.019(16) 0.001(10) C25 0.043(12) 0.045(9) 0.18(3) -0.037(18) -0.036(18) 0.000(9) C26 0.046(13) 0.038(7) 0.15(2) -0.034(16) -0.038(16) 0.005(8) C27 0.15(2) 0.15(2) 0.14(2) -0.01(2) -0.019(17) -0.12(2) C28 0.15(2) 0.24(3) 0.17(3) -0.01(3) -0.014(19) -0.15(2) C29 0.17(2) 0.27(3) 0.17(3) -0.01(3) -0.02(2) -0.17(3) C30 0.18(3) 0.21(3) 0.16(3) 0.01(3) -0.02(2) -0.15(2) C31 0.17(3) 0.15(3) 0.16(2) -0.03(3) -0.02(2) -0.13(2) C32 0.16(3) 0.14(3) 0.15(2) -0.05(2) -0.016(19) -0.10(2) C33 0.074(7) 0.076(7) 0.083(8) 0.007(4) -0.001(5) 0.004(4) C34 0.054(16) 0.067(14) 0.119(17) -0.009(12) -0.011(16) 0.024(13) C35 0.070(19) 0.064(16) 0.16(2) -0.009(14) -0.013(18) 0.028(14) C36 0.09(2) 0.09(2) 0.16(3) -0.006(16) -0.01(2) 0.055(18) C37 0.12(2) 0.11(2) 0.15(2) 0.000(18) -0.02(2) 0.053(19) C38 0.08(2) 0.098(18) 0.115(19) 0.011(15) -0.007(16) 0.042(16) C39 0.076(14) 0.058(17) 0.069(16) 0.030(13) 0.005(7) -0.006(11) C40 0.068(12) 0.054(15) 0.074(16) 0.025(13) 0.026(10) -0.014(10) C41 0.074(18) 0.080(11) 0.105(19) -0.011(10) -0.001(12) -0.021(13) C42 0.098(8) 0.102(8) 0.097(8) 0.000(4) -0.004(4) -0.006(5) C43 0.102(9) 0.107(9) 0.102(9) -0.003(5) -0.003(5) -0.004(5) C44 0.062(19) 0.114(11) 0.13(2) 0.000(17) -0.013(15) -0.020(17) C45 0.10(2) 0.092(14) 0.13(3) -0.019(16) -0.039(18) -0.018(16) C46 0.10(2) 0.069(12) 0.13(2) -0.029(14) -0.027(17) -0.011(15) C47 0.062(7) 0.070(6) 0.065(7) 0.004(4) 0.001(4) 0.000(4) C48 0.066(15) 0.098(16) 0.09(2) 0.012(17) 0.017(14) -0.012(12) C49 0.045(15) 0.119(18) 0.09(2) 0.010(19) 0.014(14) -0.003(12) C50 0.044(14) 0.103(16) 0.09(2) 0.016(18) 0.015(14) 0.019(14) C51 0.039(13) 0.074(11) 0.074(19) 0.014(14) 0.005(13) 0.017(11) C52 0.035(12) 0.074(9) 0.064(18) 0.003(13) -0.001(12) 0.007(9) Cl1 0.037(4) 0.026(4) 0.126(9) -0.005(4) 0.009(5) 0.001(3) O1 0.23(5) 0.09(2) 0.32(6) 0.07(3) 0.03(4) 0.09(3) O2 0.19(3) 0.060(18) 0.13(3) -0.02(2) 0.04(2) -0.04(2) O3 0.11(3) 0.27(5) 0.20(5) -0.02(4) -0.03(3) -0.08(3) O4 0.19(4) 0.043(15) 0.15(3) 0.001(18) -0.01(3) -0.021(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 Pt1 P1 2.243(7) . ? Pt1 P2 2.262(6) . ? Pt1 S1 2.374(7) . ? Pt1 S1 2.379(5) 3_656 ? Pt2 P3 2.268(9) . ? Pt2 P4 2.274(8) . ? Pt2 S2 2.356(6) . ? Pt2 S2 2.378(7) 3_656 ? Zn1 S2 2.360(6) 3_656 ? Zn1 S2 2.360(6) . ? Zn1 S1 2.412(6) . ? Zn1 S1 2.412(6) 3_656 ? S1 Pt1 2.379(5) 3_656 ? S2 Pt2 2.378(7) 3_656 ? P1 C13 1.81(2) . ? P1 C7 1.85(2) . ? P1 C1 1.85(2) . ? P2 C14 1.84(3) . ? P2 C21 1.85(2) . ? P2 C15 1.87(2) . ? P3 C33 1.78(3) . ? P3 C39 1.83(4) . ? P3 C27 1.88(3) . ? P4 C41 1.87(3) . ? P4 C47 1.88(3) . ? P4 C40 1.89(3) . ? C1 C6 1.370(15) . ? C1 C2 1.371(15) . ? C2 C3 1.402(16) . ? C3 C4 1.334(16) . ? C4 C5 1.327(16) . ? C5 C6 1.416(16) . ? C7 C12 1.364(15) . ? C7 C8 1.373(15) . ? C8 C9 1.409(16) . ? C9 C10 1.334(16) . ? C10 C11 1.331(16) . ? C11 C12 1.409(16) . ? C13 C14 1.52(4) . ? C15 C20 1.366(15) . ? C15 C16 1.372(15) . ? C16 C17 1.413(16) . ? C17 C18 1.332(16) . ? C18 C19 1.333(15) . ? C19 C20 1.412(16) . ? C21 C26 1.370(15) . ? C21 C22 1.371(15) . ? C22 C23 1.409(16) . ? C23 C24 1.326(16) . ? C24 C25 1.336(16) . ? C25 C26 1.404(16) . ? C27 C32 1.368(16) . ? C27 C28 1.369(16) . ? C28 C29 1.409(17) . ? C29 C30 1.331(16) . ? C30 C31 1.332(16) . ? C31 C32 1.408(17) . ? C33 C38 1.371(15) . ? C33 C34 1.371(15) . ? C34 C35 1.406(16) . ? C35 C36 1.341(16) . ? C36 C37 1.332(16) . ? C37 C38 1.413(17) . ? C39 C40 1.45(5) . ? C41 C42 1.368(15) . ? C41 C46 1.368(15) . ? C42 C43 1.415(17) . ? C43 C44 1.328(16) . ? C44 C45 1.332(16) . ? C45 C46 1.415(17) . ? C47 C52 1.371(15) . ? C47 C48 1.372(15) . ? C48 C49 1.412(17) . ? C49 C50 1.335(16) . ? C50 C51 1.331(16) . ? C51 C52 1.413(16) . ? Cl1 O1 1.36(4) . ? Cl1 O3 1.38(4) . ? Cl1 O4 1.38(3) . ? Cl1 O2 1.46(3) . ? 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 P1 Pt1 P2 85.7(3) . . ? P1 Pt1 S1 170.6(2) . . ? P2 Pt1 S1 100.7(2) . . ? P1 Pt1 S1 91.7(2) . 3_656 ? P2 Pt1 S1 172.3(2) . 3_656 ? S1 Pt1 S1 82.9(2) . 3_656 ? P3 Pt2 P4 85.5(3) . . ? P3 Pt2 S2 97.5(3) . . ? P4 Pt2 S2 176.5(3) . . ? P3 Pt2 S2 176.7(3) . 3_656 ? P4 Pt2 S2 95.5(3) . 3_656 ? S2 Pt2 S2 81.5(2) . 3_656 ? S2 Zn1 S2 81.8(3) 3_656 . ? S2 Zn1 S1 113.99(18) 3_656 . ? S2 Zn1 S1 137.7(2) . . ? S2 Zn1 S1 137.7(2) 3_656 3_656 ? S2 Zn1 S1 113.99(18) . 3_656 ? S1 Zn1 S1 81.4(3) . 3_656 ? Pt1 S1 Pt1 80.89(18) . 3_656 ? Pt1 S1 Zn1 81.7(2) . . ? Pt1 S1 Zn1 81.55(17) 3_656 . ? Pt2 S2 Zn1 82.06(18) . . ? Pt2 S2 Pt2 82.10(19) . 3_656 ? Zn1 S2 Pt2 81.59(19) . 3_656 ? C13 P1 C7 106.1(11) . . ? C13 P1 C1 107.0(11) . . ? C7 P1 C1 107.1(10) . . ? C13 P1 Pt1 108.0(10) . . ? C7 P1 Pt1 116.5(7) . . ? C1 P1 Pt1 111.6(7) . . ? C14 P2 C21 106.4(11) . . ? C14 P2 C15 105.5(10) . . ? C21 P2 C15 102.3(10) . . ? C14 P2 Pt1 107.6(9) . . ? C21 P2 Pt1 110.5(6) . . ? C15 P2 Pt1 123.5(7) . . ? C33 P3 C39 106.4(16) . . ? C33 P3 C27 105.2(18) . . ? C39 P3 C27 100.0(18) . . ? C33 P3 Pt2 114.4(11) . . ? C39 P3 Pt2 106.8(12) . . ? C27 P3 Pt2 122.1(14) . . ? C41 P4 C47 106.4(14) . . ? C41 P4 C40 109.9(15) . . ? C47 P4 C40 106.3(15) . . ? C41 P4 Pt2 117.1(12) . . ? C47 P4 Pt2 111.2(8) . . ? C40 P4 Pt2 105.4(11) . . ? C6 C1 C2 122.3(17) . . ? C6 C1 P1 120.0(14) . . ? C2 C1 P1 117.3(14) . . ? C1 C2 C3 116.3(16) . . ? C4 C3 C2 122.8(17) . . ? C5 C4 C3 119.4(18) . . ? C4 C5 C6 121.3(17) . . ? C1 C6 C5 116.4(16) . . ? C12 C7 C8 122.3(17) . . ? C12 C7 P1 121.8(14) . . ? C8 C7 P1 115.8(14) . . ? C7 C8 C9 116.2(16) . . ? C10 C9 C8 122.2(17) . . ? C11 C10 C9 120.6(19) . . ? C10 C11 C12 120.5(17) . . ? C7 C12 C11 118.1(16) . . ? C14 C13 P1 108.5(19) . . ? C13 C14 P2 108.5(19) . . ? C20 C15 C16 122.2(17) . . ? C20 C15 P2 117.7(13) . . ? C16 C15 P2 119.9(14) . . ? C15 C16 C17 117.3(16) . . ? C18 C17 C16 121.3(16) . . ? C17 C18 C19 120.3(18) . . ? C18 C19 C20 121.7(17) . . ? C15 C20 C19 117.1(15) . . ? C26 C21 C22 121.4(17) . . ? C26 C21 P2 121.3(14) . . ? C22 C21 P2 117.3(13) . . ? C21 C22 C23 116.0(15) . . ? C24 C23 C22 124.1(17) . . ? C23 C24 C25 118.1(19) . . ? C24 C25 C26 121.7(17) . . ? C21 C26 C25 118.0(16) . . ? C32 C27 C28 122(2) . . ? C32 C27 P3 123(2) . . ? C28 C27 P3 114(2) . . ? C27 C28 C29 117.1(18) . . ? C30 C29 C28 122(2) . . ? C29 C30 C31 119(2) . . ? C30 C31 C32 123(2) . . ? C27 C32 C31 116.5(18) . . ? C38 C33 C34 121.9(19) . . ? C38 C33 P3 121(2) . . ? C34 C33 P3 117.2(19) . . ? C33 C34 C35 118.1(18) . . ? C36 C35 C34 121.3(18) . . ? C37 C36 C35 119(2) . . ? C36 C37 C38 122.8(19) . . ? C33 C38 C37 116.3(18) . . ? C40 C39 P3 107(3) . . ? C39 C40 P4 110(2) . . ? C42 C41 C46 122.9(19) . . ? C42 C41 P4 123(2) . . ? C46 C41 P4 114(2) . . ? C41 C42 C43 116.2(18) . . ? C44 C43 C42 121.3(19) . . ? C43 C44 C45 122(2) . . ? C44 C45 C46 119.8(19) . . ? C41 C46 C45 117.6(18) . . ? C52 C47 C48 121.8(18) . . ? C52 C47 P4 119.7(17) . . ? C48 C47 P4 118.5(18) . . ? C47 C48 C49 116.7(17) . . ? C50 C49 C48 122.5(18) . . ? C51 C50 C49 120(2) . . ? C50 C51 C52 121.4(18) . . ? C47 C52 C51 117.8(17) . . ? O1 Cl1 O3 104(3) . . ? O1 Cl1 O4 119(3) . . ? O3 Cl1 O4 105(3) . . ? O1 Cl1 O2 106(3) . . ? O3 Cl1 O2 111(3) . . ? O4 Cl1 O2 111.8(19) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.064 _refine_diff_density_min -2.329 _refine_diff_density_rms 0.319 data_pg133 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C104 H96 Cd Cl2 O8 P8 Pt4 S4' _chemical_formula_weight 2813.47 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M C222(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.590(3) _cell_length_b 33.847(6) _cell_length_c 22.927(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10546(3) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 21841 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 28.86 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.772 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5448 _exptl_absorpt_coefficient_mu 5.790 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.314 _exptl_absorpt_correction_T_max 0.604 _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(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 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 28842 _diffrn_reflns_av_R_equivalents 0.0609 _diffrn_reflns_av_sigmaI/netI 0.0966 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 28.97 _reflns_number_total 12427 _reflns_number_gt 9640 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'local programs' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^ > 2sigma(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 w=1/[\s^2^(Fo^2^)+(0.0439P)^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 mixed _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 -0.008(6) _refine_ls_number_reflns 12427 _refine_ls_number_parameters 591 _refine_ls_number_restraints 133 _refine_ls_R_factor_all 0.0702 _refine_ls_R_factor_gt 0.0485 _refine_ls_wR_factor_ref 0.1028 _refine_ls_wR_factor_gt 0.0972 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.005 _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 Pt1 Pt 0.58988(2) 0.237341(11) 0.791237(13) 0.02047(8) Uani 1 1 d . . . Pt2 Pt 0.52797(3) 0.403782(12) 0.683868(17) 0.03490(11) Uani 1 1 d . . . Cd1 Cd 0.5000 0.32135(3) 0.7500 0.0306(2) Uani 1 2 d S . . S1 S 0.57203(14) 0.26207(7) 0.69525(8) 0.0225(5) Uani 1 1 d . . . S2 S 0.38623(17) 0.38024(8) 0.73275(11) 0.0350(6) Uani 1 1 d . . . P1 P 0.58649(18) 0.20818(8) 0.87844(9) 0.0260(5) Uani 1 1 d . . . P2 P 0.74960(16) 0.21951(8) 0.78789(10) 0.0241(5) Uani 1 1 d . . . P3 P 0.4476(2) 0.43070(10) 0.60805(13) 0.0499(8) Uani 1 1 d . . . P4 P 0.6654(2) 0.42435(10) 0.63868(14) 0.0479(8) Uani 1 1 d . . . C1 C 0.5281(7) 0.1601(3) 0.8757(4) 0.031(2) Uani 1 1 d . . . C2 C 0.4388(8) 0.1572(4) 0.8480(5) 0.055(3) Uani 1 1 d . . . H2 H 0.4091 0.1800 0.8315 0.066 Uiso 1 1 calc R . . C3 C 0.3924(10) 0.1207(4) 0.8442(6) 0.069(4) Uani 1 1 d . . . H3 H 0.3282 0.1190 0.8281 0.082 Uiso 1 1 calc R . . C4 C 0.4363(10) 0.0887(4) 0.8628(6) 0.068(4) Uani 1 1 d . . . H4 H 0.4053 0.0637 0.8584 0.081 Uiso 1 1 calc R . . C5 C 0.5258(12) 0.0912(4) 0.8882(7) 0.078(4) Uani 1 1 d . . . H5 H 0.5575 0.0678 0.9011 0.094 Uiso 1 1 calc R . . C6 C 0.5710(9) 0.1261(4) 0.8957(5) 0.056(3) Uani 1 1 d . . . H6 H 0.6328 0.1272 0.9150 0.067 Uiso 1 1 calc R . . C7 C 0.5288(6) 0.2360(3) 0.9363(3) 0.0245(19) Uani 1 1 d . . . C8 C 0.5461(8) 0.2751(3) 0.9406(4) 0.041(3) Uani 1 1 d . . . H8 H 0.5895 0.2872 0.9135 0.050 Uiso 1 1 calc R . . C9 C 0.5027(9) 0.2983(4) 0.9835(5) 0.056(3) Uani 1 1 d . . . H9 H 0.5161 0.3258 0.9861 0.067 Uiso 1 1 calc R . . C10 C 0.4413(8) 0.2806(4) 1.0212(5) 0.049(3) Uani 1 1 d . . . H10 H 0.4115 0.2963 1.0507 0.059 Uiso 1 1 calc R . . C11 C 0.4200(8) 0.2424(4) 1.0193(4) 0.045(3) Uani 1 1 d . . . H11 H 0.3765 0.2309 1.0470 0.055 Uiso 1 1 calc R . . C12 C 0.4638(7) 0.2190(3) 0.9748(4) 0.038(3) Uani 1 1 d . . . H12 H 0.4482 0.1917 0.9717 0.046 Uiso 1 1 calc R . . C13 C 0.7132(7) 0.1996(3) 0.9019(4) 0.036(3) Uani 1 1 d . . . H13A H 0.7424 0.2243 0.9171 0.043 Uiso 1 1 calc R . . H13B H 0.7152 0.1794 0.9331 0.043 Uiso 1 1 calc R . . C14 C 0.7702(7) 0.1853(3) 0.8483(4) 0.035(3) Uani 1 1 d . . . H14A H 0.7477 0.1585 0.8372 0.042 Uiso 1 1 calc R . . H14B H 0.8413 0.1840 0.8574 0.042 Uiso 1 1 calc R . . C15 C 0.8067(6) 0.1963(3) 0.7250(3) 0.023(2) Uani 1 1 d . . . C16 C 0.8617(7) 0.1620(3) 0.7306(4) 0.033(2) Uani 1 1 d . . . H16 H 0.8646 0.1485 0.7669 0.040 Uiso 1 1 calc R . . C17 C 0.9128(8) 0.1477(3) 0.6824(5) 0.047(3) Uani 1 1 d . . . H17 H 0.9520 0.1245 0.6855 0.056 Uiso 1 1 calc R . . C18 C 0.9057(8) 0.1676(3) 0.6297(4) 0.045(3) Uani 1 1 d . . . H18 H 0.9405 0.1578 0.5968 0.054 Uiso 1 1 calc R . . C19 C 0.8507(7) 0.2003(3) 0.6242(4) 0.038(3) Uani 1 1 d . . . H19 H 0.8456 0.2132 0.5876 0.046 Uiso 1 1 calc R . . C20 C 0.8026(7) 0.2148(3) 0.6715(4) 0.033(2) Uani 1 1 d . . . H20 H 0.7650 0.2384 0.6676 0.040 Uiso 1 1 calc R . . C21 C 0.8319(6) 0.2614(3) 0.8026(3) 0.027(2) Uani 1 1 d . . . C22 C 0.9309(6) 0.2552(3) 0.8153(4) 0.036(2) Uani 1 1 d . . . H22 H 0.9569 0.2292 0.8163 0.044 Uiso 1 1 calc R . . C23 C 0.9898(7) 0.2865(4) 0.8263(4) 0.045(3) Uani 1 1 d . . . H23 H 1.0562 0.2822 0.8378 0.054 Uiso 1 1 calc R . . C24 C 0.9537(8) 0.3256(4) 0.8208(6) 0.060(4) Uani 1 1 d . . . H24 H 0.9965 0.3473 0.8275 0.072 Uiso 1 1 calc R . . C25 C 0.8590(8) 0.3322(4) 0.8060(6) 0.069(4) Uani 1 1 d . . . H25 H 0.8356 0.3584 0.8010 0.082 Uiso 1 1 calc R . . C26 C 0.7968(8) 0.3007(4) 0.7982(6) 0.059(4) Uani 1 1 d . . . H26 H 0.7293 0.3054 0.7898 0.070 Uiso 1 1 calc R . . C27 C 0.3442(12) 0.4060(5) 0.5705(6) 0.095(4) Uani 1 1 d DU . . C28 C 0.2450(13) 0.4106(5) 0.5999(7) 0.122(5) Uani 1 1 d DU . . H28 H 0.2402 0.4230 0.6370 0.146 Uiso 1 1 calc R . . C29 C 0.1605(13) 0.3963(5) 0.5720(7) 0.118(5) Uani 1 1 d DU . . H29 H 0.0969 0.3996 0.5885 0.141 Uiso 1 1 calc R . . C30 C 0.1736(15) 0.3779(6) 0.5209(7) 0.113(5) Uani 1 1 d DU . . H30 H 0.1176 0.3659 0.5035 0.136 Uiso 1 1 calc R . . C31 C 0.2675(14) 0.3748(5) 0.4895(8) 0.104(5) Uani 1 1 d DU . . H31 H 0.2737 0.3610 0.4536 0.125 Uiso 1 1 calc R . . C32 C 0.3415(12) 0.3922(5) 0.5145(7) 0.089(4) Uani 1 1 d DU . . H32 H 0.3992 0.3956 0.4918 0.107 Uiso 1 1 calc R . . C33 C 0.3997(9) 0.4786(4) 0.6256(7) 0.063(3) Uani 1 1 d U . . C34 C 0.4199(10) 0.4957(4) 0.6786(7) 0.073(3) Uani 1 1 d U . . H34 H 0.4597 0.4815 0.7053 0.088 Uiso 1 1 calc R . . C35 C 0.3862(11) 0.5319(5) 0.6950(10) 0.103(4) Uani 1 1 d U . . H35 H 0.3996 0.5429 0.7323 0.124 Uiso 1 1 calc R . . C36 C 0.3302(12) 0.5517(5) 0.6527(11) 0.117(5) Uani 1 1 d U . . H36 H 0.3068 0.5774 0.6618 0.140 Uiso 1 1 calc R . . C37 C 0.3082(12) 0.5372(6) 0.6020(11) 0.118(5) Uani 1 1 d U . . H37 H 0.2694 0.5522 0.5756 0.142 Uiso 1 1 calc R . . C38 C 0.3430(10) 0.4978(5) 0.5851(8) 0.090(4) Uani 1 1 d U . . H38 H 0.3272 0.4864 0.5485 0.108 Uiso 1 1 calc R . . C39 C 0.5352(12) 0.4396(4) 0.5506(5) 0.074(4) Uani 1 1 d . . . H39A H 0.5484 0.4147 0.5294 0.089 Uiso 1 1 calc R . . H39B H 0.5079 0.4590 0.5226 0.089 Uiso 1 1 calc R . . C40 C 0.6283(10) 0.4551(4) 0.5760(6) 0.069(4) Uani 1 1 d . . . H40A H 0.6186 0.4828 0.5889 0.083 Uiso 1 1 calc R . . H40B H 0.6807 0.4548 0.5460 0.083 Uiso 1 1 calc R . . C41 C 0.7510(9) 0.4519(4) 0.6802(6) 0.062(4) Uani 1 1 d . . . C42 C 0.8115(11) 0.4329(5) 0.7189(6) 0.083(5) Uani 1 1 d . . . H42 H 0.8105 0.4049 0.7208 0.100 Uiso 1 1 calc R . . C43 C 0.8756(13) 0.4541(7) 0.7562(8) 0.112(7) Uani 1 1 d . . . H43 H 0.9163 0.4399 0.7826 0.135 Uiso 1 1 calc R . . C44 C 0.881(2) 0.4948(8) 0.7552(11) 0.130(10) Uani 1 1 d . . . H44 H 0.9265 0.5089 0.7787 0.156 Uiso 1 1 calc R . . C45 C 0.820(2) 0.5129(8) 0.7209(12) 0.157(12) Uani 1 1 d . . . H45 H 0.8205 0.5410 0.7217 0.188 Uiso 1 1 calc R . . C46 C 0.7509(11) 0.4934(5) 0.6804(8) 0.096(6) Uani 1 1 d . . . H46 H 0.7084 0.5081 0.6558 0.115 Uiso 1 1 calc R . . C47 C 0.7355(7) 0.3828(4) 0.6081(4) 0.048(3) Uani 1 1 d . . . C48 C 0.8287(10) 0.3865(5) 0.5808(6) 0.074(5) Uani 1 1 d . . . H48 H 0.8592 0.4117 0.5795 0.089 Uiso 1 1 calc R . . C49 C 0.8745(9) 0.3558(5) 0.5571(5) 0.062(4) Uani 1 1 d . . . H49 H 0.9367 0.3596 0.5390 0.075 Uiso 1 1 calc R . . C50 C 0.8344(9) 0.3197(5) 0.5584(4) 0.057(4) Uani 1 1 d . . . H50 H 0.8673 0.2979 0.5412 0.069 Uiso 1 1 calc R . . C51 C 0.7466(9) 0.3149(4) 0.5847(4) 0.052(3) Uani 1 1 d . . . H51 H 0.7187 0.2892 0.5861 0.062 Uiso 1 1 calc R . . C52 C 0.6959(7) 0.3455(4) 0.6096(5) 0.045(3) Uani 1 1 d . . . H52 H 0.6340 0.3410 0.6276 0.054 Uiso 1 1 calc R . . Cl1 Cl 0.1388(2) -0.08675(9) 0.40449(13) 0.0490(7) Uani 1 1 d U . . O1 O 0.0743(10) -0.0569(4) 0.4130(5) 0.141(4) Uani 1 1 d U . . O2 O 0.1587(9) -0.0927(3) 0.3446(4) 0.089(3) Uani 1 1 d U . . O3 O 0.2225(9) -0.0740(5) 0.4293(6) 0.131(4) Uani 1 1 d U . . O4 O 0.1108(11) -0.1193(3) 0.4324(4) 0.117(4) Uani 1 1 d U . . 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 Pt1 0.01904(14) 0.0242(2) 0.01821(14) -0.00254(15) -0.00131(13) 0.00003(16) Pt2 0.0360(2) 0.0267(2) 0.0420(2) -0.00288(19) 0.01283(18) -0.00731(19) Cd1 0.0321(5) 0.0212(6) 0.0384(5) 0.000 0.0077(4) 0.000 S1 0.0203(10) 0.0274(13) 0.0198(10) 0.0008(10) 0.0014(7) -0.0029(10) S2 0.0289(13) 0.0256(15) 0.0507(15) 0.0059(12) 0.0117(11) 0.0023(11) P1 0.0246(11) 0.0352(16) 0.0181(10) 0.0013(10) -0.0003(9) 0.0026(12) P2 0.0212(11) 0.0309(15) 0.0203(10) -0.0039(11) -0.0032(9) 0.0007(10) P3 0.0525(19) 0.051(2) 0.0467(17) 0.0105(15) 0.0007(13) -0.0218(16) P4 0.0464(17) 0.042(2) 0.0553(19) -0.0034(15) 0.0188(14) -0.0183(15) C1 0.030(5) 0.034(6) 0.030(5) 0.003(4) -0.001(4) 0.003(5) C2 0.049(7) 0.044(8) 0.073(8) 0.015(6) -0.017(6) -0.021(6) C3 0.064(9) 0.046(9) 0.096(10) 0.013(8) -0.012(8) -0.020(7) C4 0.079(10) 0.032(8) 0.092(10) 0.000(7) -0.015(8) -0.011(7) C5 0.081(10) 0.046(10) 0.108(12) 0.012(8) 0.003(9) 0.011(9) C6 0.047(7) 0.038(8) 0.082(9) 0.013(7) -0.007(6) 0.003(6) C7 0.026(4) 0.034(6) 0.013(4) 0.002(4) -0.003(3) 0.006(5) C8 0.049(7) 0.044(8) 0.031(5) -0.013(5) 0.005(5) -0.009(6) C9 0.056(8) 0.061(9) 0.051(7) -0.026(6) 0.000(6) -0.010(7) C10 0.044(7) 0.071(10) 0.033(6) -0.014(6) 0.000(5) 0.001(6) C11 0.037(6) 0.064(9) 0.036(5) 0.012(6) 0.011(5) 0.009(7) C12 0.033(6) 0.043(7) 0.040(6) 0.002(5) 0.004(5) 0.008(5) C13 0.031(5) 0.057(8) 0.020(5) 0.001(5) -0.002(4) 0.009(5) C14 0.026(5) 0.049(7) 0.029(5) -0.002(5) -0.006(4) 0.013(5) C15 0.022(4) 0.022(6) 0.026(5) -0.008(4) -0.001(3) -0.006(4) C16 0.035(5) 0.032(6) 0.033(5) -0.009(4) 0.003(4) 0.004(5) C17 0.050(6) 0.043(7) 0.048(6) -0.017(6) 0.000(6) 0.003(6) C18 0.040(6) 0.059(8) 0.035(5) -0.020(5) 0.017(5) -0.012(6) C19 0.035(6) 0.048(8) 0.031(5) -0.003(5) 0.007(4) 0.001(5) C20 0.032(5) 0.034(6) 0.033(5) -0.009(5) 0.005(4) -0.005(5) C21 0.021(4) 0.032(6) 0.030(5) -0.013(5) 0.000(3) -0.007(4) C22 0.023(5) 0.048(7) 0.038(5) 0.003(5) -0.002(4) -0.004(4) C23 0.021(5) 0.061(8) 0.052(7) -0.020(6) -0.002(4) -0.006(5) C24 0.040(6) 0.058(9) 0.083(9) -0.034(7) -0.006(6) -0.004(6) C25 0.035(6) 0.050(9) 0.121(12) -0.039(8) -0.014(7) 0.003(6) C26 0.031(6) 0.049(8) 0.095(10) -0.041(8) -0.011(6) 0.013(6) C27 0.090(7) 0.145(12) 0.050(6) 0.015(7) -0.025(6) -0.036(9) C28 0.098(8) 0.200(14) 0.067(8) -0.024(9) -0.010(6) -0.054(10) C29 0.098(7) 0.184(14) 0.072(8) -0.009(8) -0.010(7) -0.066(10) C30 0.120(8) 0.129(12) 0.091(9) -0.017(8) -0.028(8) -0.045(10) C31 0.115(9) 0.102(11) 0.096(9) -0.036(8) -0.040(7) 0.014(9) C32 0.091(7) 0.085(10) 0.090(7) -0.031(8) -0.028(6) 0.029(7) C33 0.033(6) 0.050(7) 0.107(8) 0.027(5) -0.007(6) -0.009(5) C34 0.050(7) 0.039(6) 0.131(9) 0.000(6) -0.012(7) 0.006(5) C35 0.063(8) 0.054(8) 0.194(12) -0.010(7) -0.005(8) 0.020(6) C36 0.057(8) 0.055(9) 0.238(14) 0.023(8) -0.007(10) 0.016(7) C37 0.056(9) 0.086(10) 0.212(13) 0.054(10) -0.012(10) 0.016(8) C38 0.045(7) 0.086(9) 0.139(9) 0.045(7) -0.017(7) -0.005(7) C39 0.121(13) 0.054(9) 0.046(7) 0.020(6) 0.009(8) -0.017(9) C40 0.069(9) 0.051(9) 0.089(10) 0.003(8) 0.036(8) -0.031(7) C41 0.050(7) 0.073(11) 0.064(8) -0.016(8) 0.021(7) -0.033(7) C42 0.067(9) 0.104(14) 0.079(11) -0.002(9) 0.017(8) -0.062(10) C43 0.084(12) 0.16(2) 0.095(13) -0.036(14) 0.023(10) -0.053(14) C44 0.14(2) 0.13(2) 0.12(2) -0.055(18) 0.011(15) -0.043(19) C45 0.19(3) 0.12(2) 0.16(3) -0.06(2) 0.04(2) -0.09(2) C46 0.073(10) 0.072(12) 0.141(16) -0.041(11) 0.018(10) -0.038(9) C47 0.030(6) 0.080(10) 0.033(6) 0.002(6) 0.012(4) -0.002(6) C48 0.059(9) 0.101(14) 0.061(8) 0.014(8) 0.015(7) -0.038(9) C49 0.040(7) 0.101(13) 0.045(7) 0.004(8) 0.019(5) 0.025(8) C50 0.041(7) 0.104(13) 0.026(5) -0.005(7) 0.006(5) 0.002(8) C51 0.049(7) 0.074(10) 0.034(6) 0.002(6) 0.001(5) 0.008(7) C52 0.028(5) 0.058(9) 0.048(7) -0.005(6) 0.012(5) -0.002(6) Cl1 0.0531(16) 0.0390(19) 0.0549(16) -0.0125(13) 0.0002(13) 0.0057(13) O1 0.148(8) 0.150(8) 0.124(8) 0.042(7) 0.064(7) 0.110(7) O2 0.157(9) 0.049(6) 0.059(3) -0.008(4) 0.016(4) 0.002(6) O3 0.083(5) 0.193(11) 0.117(7) -0.017(8) -0.023(6) -0.043(6) O4 0.217(11) 0.061(5) 0.074(5) -0.008(4) 0.026(7) -0.040(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 Pt1 P1 2.230(2) . ? Pt1 P2 2.254(2) . ? Pt1 S1 2.3669(19) . ? Pt1 S1 2.374(2) 3_656 ? Pt1 Pt1 3.0892(7) 3_656 ? Pt1 Cd1 3.2359(10) . ? Pt2 P3 2.246(3) . ? Pt2 P4 2.247(3) . ? Pt2 S2 2.367(2) . ? Pt2 S2 2.377(3) 3_656 ? Pt2 Pt2 3.1263(9) 3_656 ? Pt2 Cd1 3.1981(11) . ? Cd1 S2 2.553(3) 3_656 ? Cd1 S2 2.553(3) . ? Cd1 S1 2.561(2) . ? Cd1 S1 2.561(2) 3_656 ? Cd1 Pt2 3.1980(11) 3_656 ? Cd1 Pt1 3.2359(10) 3_656 ? S1 Pt1 2.374(2) 3_656 ? S2 Pt2 2.377(3) 3_656 ? P1 C7 1.805(9) . ? P1 C1 1.813(10) . ? P1 C13 1.827(9) . ? P2 C15 1.817(8) . ? P2 C14 1.826(10) . ? P2 C21 1.838(9) . ? P3 C33 1.793(14) . ? P3 C39 1.800(13) . ? P3 C27 1.849(15) . ? P4 C41 1.769(13) . ? P4 C47 1.838(12) . ? P4 C40 1.846(15) . ? C1 C6 1.369(15) . ? C1 C2 1.372(14) . ? C2 C3 1.391(16) . ? C3 C4 1.308(17) . ? C4 C5 1.352(19) . ? C5 C6 1.341(18) . ? C7 C8 1.348(14) . ? C7 C12 1.376(13) . ? C8 C9 1.391(14) . ? C9 C10 1.342(16) . ? C10 C11 1.327(16) . ? C11 C12 1.422(14) . ? C13 C14 1.532(12) . ? C15 C20 1.379(13) . ? C15 C16 1.386(13) . ? C16 C17 1.394(13) . ? C17 C18 1.385(15) . ? C18 C19 1.341(15) . ? C19 C20 1.358(13) . ? C21 C22 1.393(12) . ? C21 C26 1.418(15) . ? C22 C23 1.350(14) . ? C23 C24 1.418(16) . ? C24 C25 1.350(15) . ? C25 C26 1.370(16) . ? C27 C32 1.37(2) . ? C27 C28 1.52(2) . ? C28 C29 1.40(2) . ? C29 C30 1.34(2) . ? C30 C31 1.47(2) . ? C31 C32 1.30(2) . ? C33 C38 1.371(18) . ? C33 C34 1.37(2) . ? C34 C35 1.359(19) . ? C35 C36 1.40(2) . ? C36 C37 1.30(3) . ? C37 C38 1.47(2) . ? C39 C40 1.488(19) . ? C41 C42 1.37(2) . ? C41 C46 1.40(2) . ? C42 C43 1.41(2) . ? C43 C44 1.38(3) . ? C44 C45 1.29(3) . ? C45 C46 1.48(3) . ? C47 C52 1.371(16) . ? C47 C48 1.418(15) . ? C48 C49 1.327(19) . ? C49 C50 1.339(19) . ? C50 C51 1.347(16) . ? C51 C52 1.368(16) . ? Cl1 O4 1.329(11) . ? Cl1 O3 1.343(11) . ? Cl1 O1 1.352(10) . ? Cl1 O2 1.413(9) . ? 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 P1 Pt1 P2 86.10(9) . . ? P1 Pt1 S1 171.08(8) . . ? P2 Pt1 S1 99.31(8) . . ? P1 Pt1 S1 91.14(8) . 3_656 ? P2 Pt1 S1 172.35(8) . 3_656 ? S1 Pt1 S1 84.36(8) . 3_656 ? P1 Pt1 Pt1 122.17(7) . 3_656 ? P2 Pt1 Pt1 137.78(6) . 3_656 ? S1 Pt1 Pt1 49.45(5) . 3_656 ? S1 Pt1 Pt1 49.23(5) 3_656 3_656 ? P1 Pt1 Cd1 130.02(6) . . ? P2 Pt1 Cd1 126.07(7) . . ? S1 Pt1 Cd1 51.61(6) . . ? S1 Pt1 Cd1 51.58(6) 3_656 . ? Pt1 Pt1 Cd1 61.488(11) 3_656 . ? P3 Pt2 P4 85.51(12) . . ? P3 Pt2 S2 96.16(10) . . ? P4 Pt2 S2 178.03(12) . . ? P3 Pt2 S2 175.60(11) . 3_656 ? P4 Pt2 S2 93.84(11) . 3_656 ? S2 Pt2 S2 84.58(10) . 3_656 ? P3 Pt2 Pt2 129.23(9) . 3_656 ? P4 Pt2 Pt2 130.51(9) . 3_656 ? S2 Pt2 Pt2 48.91(7) . 3_656 ? S2 Pt2 Pt2 48.63(6) 3_656 3_656 ? P3 Pt2 Cd1 131.53(8) . . ? P4 Pt2 Cd1 126.00(9) . . ? S2 Pt2 Cd1 52.05(6) . . ? S2 Pt2 Cd1 52.01(6) 3_656 . ? Pt2 Pt2 Cd1 60.738(13) 3_656 . ? S2 Cd1 S2 77.36(12) 3_656 . ? S2 Cd1 S1 117.14(7) 3_656 . ? S2 Cd1 S1 140.09(7) . . ? S2 Cd1 S1 140.09(7) 3_656 3_656 ? S2 Cd1 S1 117.14(7) . 3_656 ? S1 Cd1 S1 76.85(10) . 3_656 ? S2 Cd1 Pt2 46.96(6) 3_656 3_656 ? S2 Cd1 Pt2 47.19(6) . 3_656 ? S1 Cd1 Pt2 164.00(5) . 3_656 ? S1 Cd1 Pt2 113.94(5) 3_656 3_656 ? S2 Cd1 Pt2 47.19(6) 3_656 . ? S2 Cd1 Pt2 46.96(6) . . ? S1 Cd1 Pt2 113.94(5) . . ? S1 Cd1 Pt2 164.00(5) 3_656 . ? Pt2 Cd1 Pt2 58.52(3) 3_656 . ? S2 Cd1 Pt1 163.69(6) 3_656 3_656 ? S2 Cd1 Pt1 114.34(6) . 3_656 ? S1 Cd1 Pt1 46.58(5) . 3_656 ? S1 Cd1 Pt1 46.41(5) 3_656 3_656 ? Pt2 Cd1 Pt1 149.344(11) 3_656 3_656 ? Pt2 Cd1 Pt1 132.295(13) . 3_656 ? S2 Cd1 Pt1 114.34(6) 3_656 . ? S2 Cd1 Pt1 163.69(6) . . ? S1 Cd1 Pt1 46.41(5) . . ? S1 Cd1 Pt1 46.58(5) 3_656 . ? Pt2 Cd1 Pt1 132.295(13) 3_656 . ? Pt2 Cd1 Pt1 149.347(11) . . ? Pt1 Cd1 Pt1 57.02(2) 3_656 . ? Pt1 S1 Pt1 81.32(6) . 3_656 ? Pt1 S1 Cd1 81.98(6) . . ? Pt1 S1 Cd1 81.84(6) 3_656 . ? Pt2 S2 Pt2 82.46(8) . 3_656 ? Pt2 S2 Cd1 80.99(7) . . ? Pt2 S2 Cd1 80.80(8) 3_656 . ? C7 P1 C1 107.7(4) . . ? C7 P1 C13 106.0(4) . . ? C1 P1 C13 106.3(5) . . ? C7 P1 Pt1 115.9(3) . . ? C1 P1 Pt1 112.0(3) . . ? C13 P1 Pt1 108.3(3) . . ? C15 P2 C14 105.2(4) . . ? C15 P2 C21 102.7(4) . . ? C14 P2 C21 104.9(5) . . ? C15 P2 Pt1 123.7(3) . . ? C14 P2 Pt1 106.9(3) . . ? C21 P2 Pt1 111.9(3) . . ? C33 P3 C39 104.6(6) . . ? C33 P3 C27 103.8(7) . . ? C39 P3 C27 103.8(7) . . ? C33 P3 Pt2 111.7(5) . . ? C39 P3 Pt2 108.2(5) . . ? C27 P3 Pt2 123.1(5) . . ? C41 P4 C47 105.6(6) . . ? C41 P4 C40 107.5(7) . . ? C47 P4 C40 106.1(6) . . ? C41 P4 Pt2 117.5(4) . . ? C47 P4 Pt2 111.7(4) . . ? C40 P4 Pt2 107.9(4) . . ? C6 C1 C2 118.3(11) . . ? C6 C1 P1 123.8(8) . . ? C2 C1 P1 117.8(8) . . ? C1 C2 C3 119.5(12) . . ? C4 C3 C2 120.6(13) . . ? C3 C4 C5 119.9(14) . . ? C6 C5 C4 121.5(14) . . ? C5 C6 C1 120.1(12) . . ? C8 C7 C12 118.4(9) . . ? C8 C7 P1 119.4(7) . . ? C12 C7 P1 122.2(8) . . ? C7 C8 C9 122.3(11) . . ? C10 C9 C8 117.8(13) . . ? C11 C10 C9 123.3(12) . . ? C10 C11 C12 118.4(11) . . ? C7 C12 C11 119.8(11) . . ? C14 C13 P1 106.9(6) . . ? C13 C14 P2 109.3(7) . . ? C20 C15 C16 119.1(8) . . ? C20 C15 P2 119.5(7) . . ? C16 C15 P2 121.2(7) . . ? C15 C16 C17 119.1(9) . . ? C18 C17 C16 119.1(10) . . ? C19 C18 C17 121.5(9) . . ? C18 C19 C20 119.5(10) . . ? C19 C20 C15 121.7(10) . . ? C22 C21 C26 118.8(9) . . ? C22 C21 P2 120.7(8) . . ? C26 C21 P2 120.4(7) . . ? C23 C22 C21 119.6(10) . . ? C22 C23 C24 120.7(10) . . ? C25 C24 C23 120.4(11) . . ? C24 C25 C26 119.5(13) . . ? C25 C26 C21 120.8(10) . . ? C32 C27 C28 115.4(14) . . ? C32 C27 P3 127.8(14) . . ? C28 C27 P3 115.0(11) . . ? C29 C28 C27 119.4(15) . . ? C30 C29 C28 116.8(19) . . ? C29 C30 C31 125.3(17) . . ? C32 C31 C30 115.1(16) . . ? C31 C32 C27 126.2(19) . . ? C38 C33 C34 120.7(15) . . ? C38 C33 P3 118.8(13) . . ? C34 C33 P3 120.6(10) . . ? C35 C34 C33 123.9(15) . . ? C34 C35 C36 114.9(19) . . ? C37 C36 C35 124(2) . . ? C36 C37 C38 120.3(19) . . ? C33 C38 C37 115.8(18) . . ? C40 C39 P3 109.6(9) . . ? C39 C40 P4 109.7(9) . . ? C42 C41 C46 117.9(15) . . ? C42 C41 P4 119.7(12) . . ? C46 C41 P4 121.9(13) . . ? C41 C42 C43 121.5(18) . . ? C44 C43 C42 122(2) . . ? C45 C44 C43 117(3) . . ? C44 C45 C46 125(3) . . ? C41 C46 C45 117(2) . . ? C52 C47 C48 116.3(12) . . ? C52 C47 P4 119.4(8) . . ? C48 C47 P4 124.3(11) . . ? C49 C48 C47 122.1(14) . . ? C48 C49 C50 120.9(12) . . ? C49 C50 C51 118.7(13) . . ? C50 C51 C52 122.8(14) . . ? C51 C52 C47 119.2(10) . . ? O4 Cl1 O3 107.7(9) . . ? O4 Cl1 O1 111.4(8) . . ? O3 Cl1 O1 104.4(9) . . ? O4 Cl1 O2 113.8(6) . . ? O3 Cl1 O2 107.1(7) . . ? O1 Cl1 O2 111.8(7) . . ? _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.292 _refine_diff_density_min -1.842 _refine_diff_density_rms 0.205 data_pg129 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C116 H124 Cd2 Cl4 O6 P8 Pt4 S4' _chemical_formula_weight 3137.11 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' 'P' 'P' 0.1023 0.0942 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.7851(8) _cell_length_b 16.9057(8) _cell_length_c 22.1911(10) _cell_angle_alpha 73.093(2) _cell_angle_beta 86.300(2) _cell_angle_gamma 75.436(2) _cell_volume 5831.0(5) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 16212 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 28.47 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.787 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3056 _exptl_absorpt_coefficient_mu 5.463 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.517 _exptl_absorpt_correction_T_max 0.624 _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(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 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 42563 _diffrn_reflns_av_R_equivalents 0.0517 _diffrn_reflns_av_sigmaI/netI 0.1319 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 28.83 _reflns_number_total 26388 _reflns_number_gt 15645 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'local programs' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^ > 2sigma(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 w=1/[\s^2^(Fo^2^)+(0.0390P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 26388 _refine_ls_number_parameters 1297 _refine_ls_number_restraints 132 _refine_ls_R_factor_all 0.1155 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1105 _refine_ls_wR_factor_gt 0.0947 _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_restrained_S_all 0.971 _refine_ls_shift/su_max 0.019 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.84561(2) 1.17910(2) 0.176806(16) 0.02082(9) Uani 1 d . . . Pt2 Pt 0.65503(2) 1.19380(2) 0.174694(16) 0.02097(9) Uani 1 d . . . Pt3 Pt 0.63345(2) 1.43018(2) 0.320497(16) 0.02049(9) Uani 1 d . . . Pt4 Pt 0.74202(2) 1.25537(2) 0.414606(16) 0.02143(9) Uani 1 d . . . Cd1 Cd 0.72071(4) 1.26134(4) 0.27571(3) 0.02450(16) Uani 1 d . . . S1 S 0.73201(14) 1.29934(13) 0.15469(10) 0.0221(5) Uani 1 d . . . S2 S 0.75740(14) 1.11634(13) 0.25362(10) 0.0227(5) Uani 1 d . . . S3 S 0.61359(14) 1.28994(13) 0.36255(11) 0.0239(5) Uani 1 d . . . S4 S 0.77493(14) 1.35794(13) 0.32465(10) 0.0217(5) Uani 1 d . . . P1 P 0.93139(15) 1.24866(15) 0.11399(11) 0.0254(6) Uani 1 d . . . P2 P 0.94523(15) 1.05980(14) 0.17858(11) 0.0241(6) Uani 1 d . . . P3 P 0.55767(15) 1.25905(15) 0.09858(11) 0.0266(6) Uani 1 d . . . P4 P 0.58908(15) 1.08841(14) 0.20149(11) 0.0257(6) Uani 1 d . . . P5 P 0.65823(15) 1.56020(14) 0.27956(11) 0.0247(6) Uani 1 d . . . P6 P 0.49906(15) 1.50075(14) 0.31580(11) 0.0252(6) Uani 1 d . . . P7 P 0.86939(15) 1.22368(15) 0.45455(11) 0.0258(6) Uani 1 d . . . P8 P 0.71687(16) 1.15701(15) 0.50221(11) 0.0264(6) Uani 1 d . . . C1 C 0.9740(6) 1.3101(5) 0.1531(4) 0.029(2) Uani 1 d . . . C2 C 1.0496(7) 1.3283(6) 0.1345(5) 0.042(3) Uani 1 d . . . H2 H 1.0802 1.3072 0.1025 0.050 Uiso 1 calc R . . C3 C 1.0805(7) 1.3781(7) 0.1636(5) 0.053(3) Uani 1 d . . . H3 H 1.1323 1.3907 0.1513 0.064 Uiso 1 calc R . . C4 C 1.0361(7) 1.4088(6) 0.2097(5) 0.044(3) Uani 1 d . . . H4 H 1.0571 1.4427 0.2291 0.053 Uiso 1 calc R . . C5 C 0.9626(7) 1.3908(6) 0.2275(5) 0.043(3) Uani 1 d . . . H5 H 0.9324 1.4116 0.2598 0.051 Uiso 1 calc R . . C6 C 0.9309(6) 1.3419(6) 0.1990(5) 0.037(3) Uani 1 d . . . H6 H 0.8787 1.3305 0.2115 0.044 Uiso 1 calc R . . C7 C 0.8941(6) 1.3232(6) 0.0384(4) 0.031(2) Uani 1 d . . . C8 C 0.8757(9) 1.4106(7) 0.0306(5) 0.073(4) Uani 1 d . . . H8 H 0.8835 1.4321 0.0643 0.087 Uiso 1 calc R . . C9 C 0.8459(9) 1.4656(8) -0.0272(7) 0.083(5) Uani 1 d . . . H9 H 0.8323 1.5253 -0.0325 0.100 Uiso 1 calc R . . C10 C 0.8355(8) 1.4368(9) -0.0765(6) 0.070(4) Uani 1 d . . . H10 H 0.8189 1.4755 -0.1167 0.084 Uiso 1 calc R . . C11 C 0.8491(9) 1.3537(8) -0.0675(6) 0.073(4) Uani 1 d . . . H11 H 0.8401 1.3326 -0.1011 0.087 Uiso 1 calc R . . C12 C 0.8764(8) 1.2967(7) -0.0093(5) 0.058(3) Uani 1 d . . . H12 H 0.8826 1.2375 -0.0032 0.069 Uiso 1 calc R . . C13 C 1.0197(5) 1.1716(5) 0.0949(4) 0.028(2) Uani 1 d . . . H13A H 1.0063 1.1550 0.0582 0.033 Uiso 1 calc R . . H13B H 1.0676 1.1971 0.0842 0.033 Uiso 1 calc R . . C14 C 1.0403(6) 1.0924(6) 0.1528(4) 0.032(2) Uani 1 d . . . H14A H 1.0637 1.1065 0.1871 0.039 Uiso 1 calc R . . H14B H 1.0812 1.0457 0.1415 0.039 Uiso 1 calc R . . C15 C 0.9730(6) 0.9662(6) 0.2451(4) 0.029(2) Uani 1 d . . . C16 C 0.9131(6) 0.9273(6) 0.2755(4) 0.036(3) Uani 1 d . . . H16 H 0.8573 0.9512 0.2624 0.043 Uiso 1 calc R . . C17 C 0.9336(7) 0.8529(6) 0.3252(5) 0.047(3) Uani 1 d . . . H17 H 0.8915 0.8273 0.3467 0.056 Uiso 1 calc R . . C18 C 1.0153(8) 0.8162(7) 0.3434(5) 0.052(3) Uani 1 d . . . H18 H 1.0298 0.7649 0.3767 0.062 Uiso 1 calc R . . C19 C 1.0755(7) 0.8557(6) 0.3122(5) 0.044(3) Uani 1 d . . . H19 H 1.1317 0.8304 0.3238 0.053 Uiso 1 calc R . . C20 C 1.0550(6) 0.9306(6) 0.2648(4) 0.034(2) Uani 1 d . . . H20 H 1.0966 0.9583 0.2453 0.041 Uiso 1 calc R . . C21 C 0.9236(6) 1.0149(5) 0.1179(4) 0.023(2) Uani 1 d . . . C22 C 0.8532(6) 1.0498(6) 0.0827(5) 0.036(3) Uani 1 d . . . H22 H 0.8146 1.0975 0.0904 0.043 Uiso 1 calc R . . C23 C 0.8368(7) 1.0167(7) 0.0357(5) 0.046(3) Uani 1 d . . . H23 H 0.7877 1.0418 0.0112 0.055 Uiso 1 calc R . . C24 C 0.8921(8) 0.9475(7) 0.0250(5) 0.055(3) Uani 1 d . . . H24 H 0.8813 0.9243 -0.0069 0.066 Uiso 1 calc R . . C25 C 0.9625(8) 0.9119(8) 0.0602(5) 0.066(4) Uani 1 d . . . H25 H 1.0007 0.8638 0.0526 0.079 Uiso 1 calc R . . C26 C 0.9786(7) 0.9451(7) 0.1065(5) 0.057(4) Uani 1 d . . . H26 H 1.0278 0.9198 0.1307 0.069 Uiso 1 calc R . . C27 C 0.5037(6) 1.3698(5) 0.0886(4) 0.028(2) Uani 1 d . . . C28 C 0.5324(7) 1.4213(6) 0.1154(5) 0.047(3) Uani 1 d . . . H28 H 0.5824 1.3990 0.1389 0.057 Uiso 1 calc R . . C29 C 0.4902(7) 1.5038(6) 0.1089(6) 0.052(3) Uani 1 d . . . H29 H 0.5106 1.5377 0.1287 0.063 Uiso 1 calc R . . C30 C 0.4195(7) 1.5379(6) 0.0745(5) 0.039(3) Uani 1 d . . . H30 H 0.3904 1.5953 0.0700 0.046 Uiso 1 calc R . . C31 C 0.3906(7) 1.4885(7) 0.0464(5) 0.054(3) Uani 1 d . . . H31 H 0.3415 1.5118 0.0218 0.065 Uiso 1 calc R . . C32 C 0.4329(7) 1.4043(7) 0.0538(5) 0.054(3) Uani 1 d . . . H32 H 0.4121 1.3704 0.0343 0.065 Uiso 1 calc R . . C33 C 0.5918(6) 1.2513(5) 0.0210(4) 0.028(2) Uani 1 d . . . C34 C 0.5356(7) 1.2582(6) -0.0258(5) 0.042(3) Uani 1 d . . . H34 H 0.4787 1.2653 -0.0162 0.051 Uiso 1 calc R . . C35 C 0.5624(8) 1.2548(7) -0.0865(5) 0.049(3) Uani 1 d . . . H35 H 0.5241 1.2617 -0.1184 0.058 Uiso 1 calc R . . C36 C 0.6440(8) 1.2414(6) -0.0986(5) 0.043(3) Uani 1 d . . . H36 H 0.6627 1.2382 -0.1393 0.052 Uiso 1 calc R . . C37 C 0.7004(7) 1.2324(6) -0.0534(5) 0.041(3) Uani 1 d . . . H37 H 0.7575 1.2221 -0.0629 0.049 Uiso 1 calc R . . C38 C 0.6741(6) 1.2384(6) 0.0062(4) 0.032(2) Uani 1 d . . . H38 H 0.7133 1.2334 0.0370 0.038 Uiso 1 calc R . . C39 C 0.4764(6) 1.2002(6) 0.1170(4) 0.031(2) Uani 1 d . . . H39A H 0.4409 1.2172 0.1507 0.037 Uiso 1 calc R . . H39B H 0.4416 1.2139 0.0791 0.037 Uiso 1 calc R . . C40 C 0.5159(6) 1.1057(6) 0.1381(4) 0.037(3) Uani 1 d . . . H40A H 0.5449 1.0867 0.1026 0.044 Uiso 1 calc R . . H40B H 0.4736 1.0732 0.1538 0.044 Uiso 1 calc R . . C41 C 0.5250(5) 1.0891(5) 0.2707(4) 0.024(2) Uani 1 d . . . C42 C 0.4732(6) 1.0337(6) 0.2912(4) 0.035(2) Uani 1 d . . . H42 H 0.4723 0.9935 0.2691 0.042 Uiso 1 calc R . . C43 C 0.4234(6) 1.0362(6) 0.3430(4) 0.038(3) Uani 1 d . . . H43 H 0.3893 0.9973 0.3569 0.045 Uiso 1 calc R . . C44 C 0.4235(7) 1.0949(6) 0.3742(5) 0.042(3) Uani 1 d . . . H44 H 0.3886 1.0980 0.4093 0.050 Uiso 1 calc R . . C45 C 0.4754(6) 1.1504(6) 0.3540(5) 0.041(3) Uani 1 d . . . H45 H 0.4761 1.1907 0.3761 0.050 Uiso 1 calc R . . C46 C 0.5253(6) 1.1476(6) 0.3029(5) 0.033(2) Uani 1 d . . . H46 H 0.5601 1.1858 0.2897 0.040 Uiso 1 calc R . . C47 C 0.6534(6) 0.9802(5) 0.2139(4) 0.028(2) Uani 1 d . . . C48 C 0.6917(7) 0.9547(7) 0.1644(5) 0.051(3) Uani 1 d . . . H48 H 0.6826 0.9928 0.1231 0.061 Uiso 1 calc R . . C49 C 0.7436(8) 0.8747(7) 0.1730(6) 0.068(4) Uani 1 d . . . H49 H 0.7699 0.8581 0.1379 0.082 Uiso 1 calc R . . C50 C 0.7570(7) 0.8192(7) 0.2324(6) 0.051(3) Uani 1 d . . . H50 H 0.7925 0.7640 0.2384 0.061 Uiso 1 calc R . . C51 C 0.7192(7) 0.8434(6) 0.2833(5) 0.050(3) Uani 1 d . . . H51 H 0.7282 0.8053 0.3246 0.060 Uiso 1 calc R . . C52 C 0.6676(7) 0.9248(6) 0.2734(5) 0.044(3) Uani 1 d . . . H52 H 0.6417 0.9423 0.3084 0.053 Uiso 1 calc R . . C53 C 0.7453(6) 1.5835(5) 0.3100(4) 0.029(2) Uani 1 d . . . C54 C 0.8216(6) 1.5642(6) 0.2831(5) 0.038(3) Uani 1 d . . . H54 H 0.8271 1.5405 0.2487 0.045 Uiso 1 calc R . . C55 C 0.8902(7) 1.5786(6) 0.3053(5) 0.047(3) Uani 1 d . . . H55 H 0.9423 1.5655 0.2862 0.056 Uiso 1 calc R . . C56 C 0.8819(7) 1.6123(6) 0.3561(5) 0.047(3) Uani 1 d . . . H56 H 0.9288 1.6223 0.3717 0.056 Uiso 1 calc R . . C57 C 0.8073(8) 1.6315(6) 0.3841(5) 0.047(3) Uani 1 d . . . H57 H 0.8023 1.6542 0.4190 0.056 Uiso 1 calc R . . C58 C 0.7389(7) 1.6173(5) 0.3607(4) 0.037(3) Uani 1 d . . . H58 H 0.6868 1.6310 0.3797 0.044 Uiso 1 calc R . . C59 C 0.6741(5) 1.5871(5) 0.1944(4) 0.023(2) Uani 1 d . . . C60 C 0.6923(6) 1.5251(6) 0.1642(4) 0.030(2) Uani 1 d . . . H60 H 0.6953 1.4675 0.1873 0.037 Uiso 1 calc R . . C61 C 0.7060(6) 1.5457(7) 0.1007(5) 0.042(3) Uani 1 d . . . H61 H 0.7181 1.5020 0.0802 0.051 Uiso 1 calc R . . C62 C 0.7028(6) 1.6283(6) 0.0660(4) 0.036(3) Uani 1 d . . . H62 H 0.7139 1.6418 0.0221 0.044 Uiso 1 calc R . . C63 C 0.6830(7) 1.6909(6) 0.0962(5) 0.044(3) Uani 1 d . . . H63 H 0.6783 1.7486 0.0724 0.053 Uiso 1 calc R . . C64 C 0.6698(6) 1.6719(6) 0.1607(5) 0.040(3) Uani 1 d . . . H64 H 0.6582 1.7154 0.1814 0.048 Uiso 1 calc R . . C65 C 0.5655(6) 1.6391(5) 0.2898(4) 0.031(2) Uani 1 d . . . H65A H 0.5609 1.6406 0.3342 0.037 Uiso 1 calc R . . H65B H 0.5676 1.6964 0.2626 0.037 Uiso 1 calc R . . C66 C 0.4930(5) 1.6132(5) 0.2718(4) 0.029(2) Uani 1 d . . . H66A H 0.4936 1.6199 0.2259 0.035 Uiso 1 calc R . . H66B H 0.4411 1.6500 0.2818 0.035 Uiso 1 calc R . . C67 C 0.4527(5) 1.5030(6) 0.3918(4) 0.025(2) Uani 1 d . . . C68 C 0.4055(6) 1.5777(6) 0.4025(5) 0.043(3) Uani 1 d . . . H68 H 0.3973 1.6297 0.3696 0.052 Uiso 1 calc R . . C69 C 0.3704(7) 1.5771(6) 0.4604(5) 0.047(3) Uani 1 d . . . H69 H 0.3381 1.6285 0.4671 0.056 Uiso 1 calc R . . C70 C 0.3819(6) 1.5024(6) 0.5084(4) 0.034(3) Uani 1 d . . . H70 H 0.3584 1.5023 0.5486 0.041 Uiso 1 calc R . . C71 C 0.4269(7) 1.4290(6) 0.4980(5) 0.043(3) Uani 1 d . . . H71 H 0.4334 1.3769 0.5307 0.051 Uiso 1 calc R . . C72 C 0.4638(6) 1.4292(6) 0.4400(5) 0.039(3) Uani 1 d . . . H72 H 0.4970 1.3776 0.4338 0.046 Uiso 1 calc R . . C73 C 0.4263(6) 1.4695(6) 0.2750(4) 0.031(2) Uani 1 d . . . C74 C 0.3521(7) 1.5258(8) 0.2548(6) 0.065(4) Uani 1 d . . . H74 H 0.3393 1.5807 0.2613 0.078 Uiso 1 calc R . . C75 C 0.2961(8) 1.5023(9) 0.2248(7) 0.097(6) Uani 1 d . . . H75 H 0.2440 1.5404 0.2121 0.116 Uiso 1 calc R . . C76 C 0.3151(7) 1.4243(8) 0.2132(5) 0.060(4) Uani 1 d . . . H76 H 0.2778 1.4096 0.1904 0.072 Uiso 1 calc R . . C77 C 0.3878(7) 1.3681(7) 0.2347(5) 0.046(3) Uani 1 d . . . H77 H 0.3999 1.3128 0.2288 0.055 Uiso 1 calc R . . C78 C 0.4439(6) 1.3904(6) 0.2648(5) 0.036(3) Uani 1 d . . . H78 H 0.4951 1.3511 0.2787 0.043 Uiso 1 calc R . . C79 C 0.8992(6) 1.3087(6) 0.4745(4) 0.030(2) Uani 1 d . . . C80 C 0.8372(7) 1.3783(6) 0.4798(5) 0.040(3) Uani 1 d . . . H80 H 0.7825 1.3839 0.4674 0.048 Uiso 1 calc R . . C81 C 0.8553(7) 1.4396(6) 0.5030(5) 0.049(3) Uani 1 d . . . H81 H 0.8126 1.4869 0.5066 0.059 Uiso 1 calc R . . C82 C 0.9341(9) 1.4328(7) 0.5209(5) 0.055(3) Uani 1 d . . . H82 H 0.9459 1.4743 0.5378 0.066 Uiso 1 calc R . . C83 C 0.9964(7) 1.3645(7) 0.5139(5) 0.047(3) Uani 1 d . . . H83 H 1.0515 1.3602 0.5245 0.056 Uiso 1 calc R . . C84 C 0.9784(6) 1.3025(6) 0.4915(4) 0.037(3) Uani 1 d . . . H84 H 1.0213 1.2553 0.4878 0.045 Uiso 1 calc R . . C85 C 0.9498(6) 1.1812(6) 0.4053(4) 0.029(2) Uani 1 d . . . C86 C 0.9564(7) 1.0989(7) 0.4010(5) 0.053(3) Uani 1 d . . . H86 H 0.9214 1.0654 0.4250 0.063 Uiso 1 calc R . . C87 C 1.0142(9) 1.0666(8) 0.3615(5) 0.069(4) Uani 1 d . . . H87 H 1.0188 1.0107 0.3585 0.083 Uiso 1 calc R . . C88 C 1.0645(7) 1.1144(9) 0.3269(5) 0.055(3) Uani 1 d . . . H88 H 1.1058 1.0905 0.3015 0.066 Uiso 1 calc R . . C89 C 1.0566(7) 1.1935(9) 0.3282(5) 0.059(3) Uani 1 d . . . H89 H 1.0903 1.2267 0.3019 0.070 Uiso 1 calc R . . C90 C 0.9995(7) 1.2295(7) 0.3677(5) 0.046(3) Uani 1 d . . . H90 H 0.9950 1.2863 0.3686 0.055 Uiso 1 calc R . . C91 C 0.8768(6) 1.1396(6) 0.5301(4) 0.037(3) Uani 1 d . . . H91A H 0.8945 1.0827 0.5227 0.045 Uiso 1 calc R . . H91B H 0.9179 1.1445 0.5579 0.045 Uiso 1 calc R . . C92 C 0.7917(6) 1.1498(6) 0.5614(4) 0.031(2) Uani 1 d . . . H92A H 0.7778 1.2021 0.5755 0.037 Uiso 1 calc R . . H92B H 0.7914 1.1002 0.5985 0.037 Uiso 1 calc R . . C93 C 0.6169(6) 1.1691(5) 0.5394(4) 0.031(2) Uani 1 d . . . C94 C 0.5532(7) 1.1553(6) 0.5099(5) 0.044(3) Uani 1 d . . . H94 H 0.5629 1.1408 0.4713 0.053 Uiso 1 calc R . . C95 C 0.4751(8) 1.1627(8) 0.5364(6) 0.064(4) Uani 1 d . . . H95 H 0.4317 1.1528 0.5164 0.077 Uiso 1 calc R . . C96 C 0.4617(8) 1.1846(7) 0.5927(6) 0.064(4) Uani 1 d . . . H96 H 0.4087 1.1903 0.6112 0.077 Uiso 1 calc R . . C97 C 0.5256(8) 1.1981(7) 0.6214(6) 0.057(4) Uani 1 d . . . H97 H 0.5159 1.2127 0.6599 0.068 Uiso 1 calc R . . C98 C 0.6028(7) 1.1909(6) 0.5957(4) 0.038(3) Uani 1 d . . . H98 H 0.6460 1.2007 0.6161 0.046 Uiso 1 calc R . . C99 C 0.7414(5) 1.0500(5) 0.4920(4) 0.026(2) Uani 1 d . . . C100 C 0.7409(7) 1.0405(6) 0.4325(5) 0.040(3) Uani 1 d . . . H100 H 0.7270 1.0895 0.3972 0.048 Uiso 1 calc R . . C101 C 0.7605(7) 0.9594(7) 0.4234(5) 0.050(3) Uani 1 d . . . H101 H 0.7581 0.9532 0.3824 0.060 Uiso 1 calc R . . C102 C 0.7831(7) 0.8890(6) 0.4738(5) 0.054(3) Uani 1 d . . . H102 H 0.7970 0.8337 0.4679 0.064 Uiso 1 calc R . . C103 C 0.7857(7) 0.8983(6) 0.5324(5) 0.051(3) Uani 1 d . . . H103 H 0.8030 0.8493 0.5671 0.061 Uiso 1 calc R . . C104 C 0.7636(6) 0.9776(6) 0.5420(5) 0.039(3) Uani 1 d . . . H104 H 0.7635 0.9826 0.5835 0.047 Uiso 1 calc R . . Cd2 Cd 0.31448(5) 0.89478(5) 0.21805(4) 0.0394(2) Uani 1 d . . . Cl1 Cl 0.29014(16) 0.75456(16) 0.27892(14) 0.0480(7) Uani 1 d . . . Cl2 Cl 0.2333(2) 0.9514(2) 0.12019(15) 0.0851(13) Uani 1 d . . . Cl3 Cl 0.46342(17) 0.87496(17) 0.19864(13) 0.0479(7) Uani 1 d . . . Cl4 Cl 0.25424(16) 0.98942(15) 0.28337(11) 0.0392(6) Uani 1 d . . . O1 O 1.2618(5) 1.3054(5) 0.1041(4) 0.080(3) Uani 1 d DU . . C105 C 1.2648(9) 1.1651(8) 0.1001(7) 0.105(5) Uani 1 d DU . . H10A H 1.2623 1.1920 0.0545 0.158 Uiso 1 calc R . . H10B H 1.2168 1.1412 0.1130 0.158 Uiso 1 calc R . . H10C H 1.3152 1.1194 0.1108 0.158 Uiso 1 calc R . . C106 C 1.2689(9) 1.2044(8) 0.2052(6) 0.098(5) Uani 1 d DU . . H10D H 1.2688 1.2539 0.2197 0.147 Uiso 1 calc R . . H10E H 1.3196 1.1602 0.2196 0.147 Uiso 1 calc R . . H10F H 1.2212 1.1820 0.2224 0.147 Uiso 1 calc R . . C107 C 1.2647(8) 1.2309(8) 0.1339(7) 0.081(4) Uani 1 d DU . . O2 O 1.1170(8) 1.2696(8) -0.0190(6) 0.145(5) Uani 1 d DU . . C108 C 1.0685(10) 1.4191(9) -0.0653(8) 0.130(6) Uani 1 d DU . . H10G H 1.0723 1.4219 -0.0221 0.194 Uiso 1 calc R . . H10H H 1.0116 1.4436 -0.0805 0.194 Uiso 1 calc R . . H10I H 1.1047 1.4514 -0.0925 0.194 Uiso 1 calc R . . C109 C 1.0910(11) 1.3115(11) -0.1294(7) 0.131(6) Uani 1 d DU . . H10J H 1.1085 1.2499 -0.1239 0.196 Uiso 1 calc R . . H10K H 1.1279 1.3401 -0.1589 0.196 Uiso 1 calc R . . H10L H 1.0346 1.3332 -0.1461 0.196 Uiso 1 calc R . . C110 C 1.0942(9) 1.3287(9) -0.0664(7) 0.095(4) Uani 1 d DU . . O3 O 1.0788(9) 0.5951(9) 0.2277(7) 0.171(5) Uani 1 d DU . . C111 C 1.0999(16) 0.7387(11) 0.2010(9) 0.217(9) Uani 1 d DU . . H11A H 1.0881 0.7385 0.1584 0.326 Uiso 1 calc R . . H11B H 1.1551 0.7476 0.2024 0.326 Uiso 1 calc R . . H11C H 1.0593 0.7848 0.2124 0.326 Uiso 1 calc R . . C112 C 1.1377(13) 0.6145(12) 0.3148(8) 0.157(7) Uani 1 d DU . . H11D H 1.1448 0.5526 0.3288 0.235 Uiso 1 calc R . . H11E H 1.1033 0.6401 0.3449 0.235 Uiso 1 calc R . . H11F H 1.1917 0.6277 0.3123 0.235 Uiso 1 calc R . . C113 C 1.0954(16) 0.6514(13) 0.2487(10) 0.183(7) Uani 1 d DU . . O4 O 1.1844(7) 0.3384(7) 0.4643(6) 0.122(4) Uani 1 d DU . . C114 C 1.3089(9) 0.3220(12) 0.4122(8) 0.141(6) Uani 1 d DU . . H11G H 1.3321 0.3231 0.4512 0.212 Uiso 1 calc R . . H11H H 1.3299 0.3603 0.3761 0.212 Uiso 1 calc R . . H11I H 1.3248 0.2639 0.4082 0.212 Uiso 1 calc R . . C115 C 1.1681(11) 0.3607(12) 0.3580(7) 0.164(7) Uani 1 d DU . . H11J H 1.1099 0.3814 0.3670 0.246 Uiso 1 calc R . . H11K H 1.1763 0.3057 0.3492 0.246 Uiso 1 calc R . . H11L H 1.1844 0.4019 0.3213 0.246 Uiso 1 calc R . . C116 C 1.2191(9) 0.3501(10) 0.4135(7) 0.091(4) Uani 1 d DU . . O1W O 0.6109(7) 1.0292(7) -0.0041(5) 0.115(4) Uani 1 d . . . O2W O 0.5474(7) 1.8953(7) 0.0518(6) 0.136(4) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0229(2) 0.01922(18) 0.0204(2) -0.00617(15) -0.00159(15) -0.00417(15) Pt2 0.0233(2) 0.01751(18) 0.0220(2) -0.00469(15) -0.00410(15) -0.00476(14) Pt3 0.0223(2) 0.01709(18) 0.0212(2) -0.00507(15) -0.00018(15) -0.00365(14) Pt4 0.0261(2) 0.01835(18) 0.0200(2) -0.00469(15) -0.00290(15) -0.00583(15) Cd1 0.0302(4) 0.0235(4) 0.0222(4) -0.0096(3) 0.0006(3) -0.0073(3) S1 0.0247(13) 0.0189(11) 0.0228(13) -0.0044(10) -0.0030(10) -0.0063(9) S2 0.0249(13) 0.0210(12) 0.0206(12) -0.0029(10) -0.0042(10) -0.0049(10) S3 0.0224(13) 0.0196(12) 0.0293(14) -0.0053(10) -0.0015(10) -0.0058(9) S4 0.0226(13) 0.0205(12) 0.0223(13) -0.0052(10) -0.0011(10) -0.0066(9) P1 0.0288(15) 0.0254(13) 0.0203(13) -0.0054(11) 0.0009(11) -0.0049(11) P2 0.0243(14) 0.0218(13) 0.0243(14) -0.0064(10) -0.0024(11) -0.0017(10) P3 0.0267(14) 0.0237(13) 0.0285(15) -0.0064(11) -0.0076(11) -0.0040(11) P4 0.0296(15) 0.0197(13) 0.0286(14) -0.0037(11) -0.0051(11) -0.0099(11) P5 0.0302(15) 0.0172(12) 0.0261(14) -0.0052(10) 0.0000(11) -0.0056(10) P6 0.0267(14) 0.0226(13) 0.0238(14) -0.0062(10) -0.0024(11) -0.0012(10) P7 0.0284(14) 0.0240(13) 0.0258(14) -0.0073(11) -0.0058(11) -0.0059(11) P8 0.0355(16) 0.0246(13) 0.0197(13) -0.0034(11) -0.0013(11) -0.0114(11) C1 0.038(6) 0.027(5) 0.023(5) -0.008(4) 0.002(5) -0.013(4) C2 0.044(7) 0.047(7) 0.047(7) -0.025(6) 0.005(5) -0.020(5) C3 0.050(8) 0.061(8) 0.061(8) -0.024(7) 0.013(6) -0.032(6) C4 0.047(7) 0.046(7) 0.050(7) -0.019(6) 0.007(6) -0.026(6) C5 0.048(7) 0.047(7) 0.045(7) -0.027(6) 0.019(6) -0.022(6) C6 0.037(6) 0.043(6) 0.042(7) -0.024(5) 0.012(5) -0.019(5) C7 0.039(6) 0.031(6) 0.021(5) -0.004(4) 0.008(5) -0.009(5) C8 0.135(13) 0.038(7) 0.031(7) -0.006(6) -0.014(7) 0.002(8) C9 0.108(13) 0.048(8) 0.073(11) 0.010(8) -0.011(9) -0.012(8) C10 0.090(11) 0.078(10) 0.039(8) 0.003(7) -0.034(7) -0.029(8) C11 0.116(13) 0.054(9) 0.052(9) 0.003(7) -0.033(8) -0.040(8) C12 0.094(10) 0.053(8) 0.026(7) 0.006(6) -0.021(6) -0.033(7) C13 0.023(5) 0.037(6) 0.022(5) -0.009(4) -0.001(4) -0.003(4) C14 0.034(6) 0.036(6) 0.034(6) -0.016(5) -0.004(5) -0.014(5) C15 0.038(6) 0.026(5) 0.027(6) -0.011(4) -0.007(5) -0.009(4) C16 0.043(7) 0.024(5) 0.036(6) 0.000(5) -0.012(5) -0.003(5) C17 0.049(8) 0.042(7) 0.042(7) -0.005(5) 0.012(6) -0.009(6) C18 0.069(9) 0.040(7) 0.031(7) 0.001(5) -0.008(6) 0.005(6) C19 0.039(7) 0.041(7) 0.043(7) -0.013(5) -0.011(5) 0.012(5) C20 0.034(6) 0.037(6) 0.027(6) -0.009(5) -0.008(5) 0.000(5) C21 0.028(6) 0.021(5) 0.022(5) -0.007(4) -0.004(4) -0.007(4) C22 0.028(6) 0.040(6) 0.044(7) -0.025(5) -0.007(5) 0.001(5) C23 0.043(7) 0.049(7) 0.044(7) -0.019(6) -0.019(5) 0.002(5) C24 0.079(10) 0.058(8) 0.037(7) -0.035(6) -0.003(7) -0.009(7) C25 0.067(9) 0.074(9) 0.056(8) -0.049(7) -0.026(7) 0.027(7) C26 0.059(8) 0.053(7) 0.059(8) -0.044(6) -0.028(6) 0.030(6) C27 0.036(6) 0.020(5) 0.023(5) -0.005(4) -0.007(4) 0.004(4) C28 0.043(7) 0.038(6) 0.064(8) -0.020(6) -0.008(6) -0.006(5) C29 0.048(8) 0.031(6) 0.083(9) -0.026(6) -0.005(7) -0.004(5) C30 0.045(7) 0.021(5) 0.040(7) -0.003(5) 0.001(5) 0.002(5) C31 0.046(8) 0.053(8) 0.055(8) -0.019(6) -0.028(6) 0.016(6) C32 0.055(8) 0.044(7) 0.066(8) -0.037(6) -0.033(6) 0.019(6) C33 0.037(6) 0.021(5) 0.025(5) -0.004(4) -0.008(5) -0.004(4) C34 0.038(7) 0.044(7) 0.042(7) -0.010(5) -0.017(5) -0.005(5) C35 0.056(8) 0.050(7) 0.042(7) -0.023(6) -0.010(6) -0.002(6) C36 0.069(9) 0.036(6) 0.027(6) -0.021(5) -0.007(6) -0.003(6) C37 0.041(7) 0.039(6) 0.036(7) -0.013(5) 0.006(5) 0.002(5) C38 0.034(6) 0.038(6) 0.016(5) -0.002(4) -0.013(4) 0.001(5) C39 0.024(6) 0.040(6) 0.033(6) -0.011(5) -0.014(4) -0.008(4) C40 0.047(7) 0.036(6) 0.032(6) -0.004(5) -0.004(5) -0.023(5) C41 0.020(5) 0.024(5) 0.027(5) -0.008(4) -0.001(4) -0.003(4) C42 0.039(7) 0.031(6) 0.037(6) -0.004(5) -0.009(5) -0.013(5) C43 0.040(7) 0.040(6) 0.033(6) -0.002(5) 0.001(5) -0.020(5) C44 0.047(7) 0.048(7) 0.036(7) -0.014(5) 0.005(5) -0.022(6) C45 0.043(7) 0.045(7) 0.046(7) -0.025(5) 0.002(6) -0.018(5) C46 0.023(6) 0.034(6) 0.047(7) -0.010(5) 0.000(5) -0.016(4) C47 0.027(6) 0.022(5) 0.035(6) -0.007(4) -0.005(5) -0.007(4) C48 0.067(9) 0.037(7) 0.039(7) -0.007(5) 0.000(6) 0.000(6) C49 0.085(11) 0.052(8) 0.054(9) -0.024(7) 0.002(7) 0.017(7) C50 0.044(7) 0.038(7) 0.076(9) -0.027(7) 0.008(7) -0.011(5) C51 0.053(8) 0.026(6) 0.055(8) 0.001(5) -0.002(6) 0.004(5) C52 0.052(8) 0.036(6) 0.044(7) -0.011(5) 0.008(6) -0.013(5) C53 0.043(7) 0.023(5) 0.022(5) 0.002(4) -0.009(5) -0.018(5) C54 0.041(7) 0.030(6) 0.044(7) -0.011(5) 0.002(5) -0.013(5) C55 0.034(7) 0.047(7) 0.062(8) -0.020(6) -0.003(6) -0.007(5) C56 0.048(8) 0.041(7) 0.054(8) -0.009(6) -0.020(6) -0.016(6) C57 0.074(9) 0.028(6) 0.040(7) -0.012(5) -0.024(6) -0.005(6) C58 0.067(8) 0.024(5) 0.021(6) -0.004(4) 0.000(5) -0.015(5) C59 0.021(5) 0.024(5) 0.020(5) 0.001(4) -0.007(4) -0.005(4) C60 0.039(6) 0.027(5) 0.026(6) -0.008(4) 0.001(5) -0.010(4) C61 0.050(7) 0.042(7) 0.039(7) -0.014(5) -0.007(5) -0.013(5) C62 0.035(6) 0.046(7) 0.021(6) 0.003(5) -0.009(5) -0.010(5) C63 0.053(8) 0.029(6) 0.038(7) 0.010(5) 0.001(6) -0.012(5) C64 0.051(7) 0.034(6) 0.035(7) -0.010(5) 0.003(5) -0.009(5) C65 0.040(6) 0.017(5) 0.032(6) -0.007(4) 0.000(5) 0.001(4) C66 0.024(5) 0.027(5) 0.027(6) 0.001(4) 0.002(4) 0.000(4) C67 0.017(5) 0.031(5) 0.034(6) -0.018(5) 0.000(4) -0.007(4) C68 0.036(7) 0.036(6) 0.041(7) 0.002(5) 0.005(5) 0.003(5) C69 0.060(8) 0.031(6) 0.037(7) -0.009(5) 0.013(6) 0.008(5) C70 0.039(6) 0.040(6) 0.023(6) -0.010(5) 0.021(5) -0.012(5) C71 0.054(8) 0.031(6) 0.032(6) 0.008(5) 0.010(5) -0.012(5) C72 0.049(7) 0.026(6) 0.039(7) -0.014(5) 0.007(5) 0.000(5) C73 0.030(6) 0.041(6) 0.018(5) -0.009(4) -0.011(4) 0.003(5) C74 0.037(7) 0.066(8) 0.101(11) -0.053(8) -0.029(7) 0.013(6) C75 0.060(10) 0.093(11) 0.136(14) -0.065(10) -0.070(9) 0.041(8) C76 0.054(8) 0.075(9) 0.059(8) -0.030(7) -0.037(7) -0.007(7) C77 0.046(7) 0.040(7) 0.057(8) -0.021(6) -0.009(6) -0.008(6) C78 0.026(6) 0.028(6) 0.055(7) -0.012(5) -0.008(5) -0.006(4) C79 0.038(6) 0.036(6) 0.021(5) -0.013(4) -0.001(4) -0.013(5) C80 0.047(7) 0.037(6) 0.048(7) -0.024(5) -0.001(5) -0.019(5) C81 0.054(8) 0.034(6) 0.065(8) -0.017(6) -0.017(6) -0.011(6) C82 0.098(11) 0.044(7) 0.040(7) -0.015(6) -0.002(7) -0.042(7) C83 0.052(8) 0.067(8) 0.033(7) -0.009(6) -0.006(5) -0.040(7) C84 0.034(7) 0.041(6) 0.038(6) -0.012(5) 0.004(5) -0.011(5) C85 0.023(6) 0.032(6) 0.033(6) -0.014(5) -0.009(4) -0.001(4) C86 0.066(9) 0.047(7) 0.043(7) -0.020(6) 0.002(6) -0.002(6) C87 0.098(12) 0.041(8) 0.041(8) -0.007(6) -0.011(7) 0.029(7) C88 0.037(7) 0.071(9) 0.042(8) -0.017(7) -0.014(6) 0.019(7) C89 0.035(7) 0.090(10) 0.050(8) -0.030(7) 0.012(6) -0.006(7) C90 0.049(8) 0.048(7) 0.036(7) -0.014(5) -0.002(6) -0.003(6) C91 0.047(7) 0.030(6) 0.034(6) -0.004(5) -0.010(5) -0.012(5) C92 0.047(7) 0.027(5) 0.019(5) -0.004(4) -0.007(5) -0.012(5) C93 0.047(7) 0.015(5) 0.029(6) 0.000(4) -0.009(5) -0.006(4) C94 0.049(8) 0.048(7) 0.033(6) -0.003(5) 0.001(6) -0.020(6) C95 0.045(8) 0.069(9) 0.063(9) 0.004(7) 0.007(7) -0.013(7) C96 0.043(8) 0.046(8) 0.069(10) 0.013(6) 0.032(7) 0.007(6) C97 0.062(9) 0.036(7) 0.053(8) -0.001(6) 0.018(7) 0.004(6) C98 0.050(7) 0.023(5) 0.032(6) 0.000(5) 0.008(5) -0.003(5) C99 0.028(6) 0.017(5) 0.033(6) -0.002(4) -0.005(4) -0.012(4) C100 0.068(8) 0.019(5) 0.040(7) -0.012(5) -0.007(6) -0.014(5) C101 0.086(10) 0.040(7) 0.037(7) -0.022(6) 0.000(6) -0.027(6) C102 0.083(10) 0.023(6) 0.051(8) -0.010(6) -0.011(7) -0.003(6) C103 0.084(10) 0.025(6) 0.037(7) 0.008(5) -0.017(6) -0.013(6) C104 0.052(7) 0.035(6) 0.024(6) 0.000(5) -0.004(5) -0.010(5) Cd2 0.0438(5) 0.0334(4) 0.0395(5) -0.0163(4) -0.0145(4) 0.0037(4) Cl1 0.0348(16) 0.0306(14) 0.076(2) -0.0153(14) -0.0119(14) 0.0005(11) Cl2 0.092(3) 0.083(2) 0.067(2) -0.0485(19) -0.049(2) 0.046(2) Cl3 0.0509(18) 0.0490(17) 0.0502(18) -0.0220(14) 0.0010(14) -0.0144(14) Cl4 0.0438(16) 0.0383(15) 0.0378(15) -0.0173(12) -0.0009(12) -0.0062(12) O1 0.070(6) 0.050(5) 0.103(7) -0.007(5) 0.008(5) -0.002(5) C105 0.078(10) 0.071(9) 0.173(13) -0.041(9) -0.011(10) -0.019(8) C106 0.089(10) 0.057(9) 0.120(11) 0.007(8) 0.009(10) -0.009(8) C107 0.050(7) 0.049(7) 0.130(10) -0.007(7) 0.000(7) -0.012(6) O2 0.117(10) 0.124(9) 0.143(10) 0.038(8) 0.017(8) -0.028(8) C108 0.094(12) 0.096(11) 0.191(15) -0.037(11) 0.016(11) -0.020(10) C109 0.123(13) 0.150(13) 0.129(13) -0.058(11) 0.032(11) -0.036(11) C110 0.074(9) 0.094(9) 0.124(11) -0.029(8) 0.020(9) -0.044(8) O3 0.160(12) 0.180(12) 0.214(13) -0.110(10) 0.033(10) -0.062(10) C111 0.29(2) 0.147(15) 0.191(17) -0.087(13) -0.096(16) 0.050(15) C112 0.193(17) 0.169(15) 0.134(14) -0.066(12) 0.021(13) -0.067(14) C113 0.216(14) 0.174(14) 0.189(14) -0.106(12) -0.011(12) -0.032(13) O4 0.115(9) 0.119(8) 0.140(9) -0.059(8) 0.067(7) -0.033(7) C114 0.100(12) 0.166(14) 0.167(14) -0.043(12) 0.020(11) -0.060(12) C115 0.183(15) 0.198(15) 0.123(13) 0.016(12) -0.034(11) -0.131(13) C116 0.101(10) 0.108(9) 0.101(10) -0.057(8) -0.002(8) -0.059(8) O1W 0.126(10) 0.114(9) 0.092(8) -0.002(6) 0.000(7) -0.037(7) O2W 0.122(11) 0.137(10) 0.160(12) -0.049(9) -0.010(9) -0.038(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 Pt1 P1 2.245(2) . ? Pt1 P2 2.265(2) . ? Pt1 S1 2.366(2) . ? Pt1 S2 2.374(2) . ? Pt1 Pt2 3.1479(5) . ? Pt1 Cd1 3.2954(7) . ? Pt2 P4 2.246(2) . ? Pt2 P3 2.260(2) . ? Pt2 S2 2.379(2) . ? Pt2 S1 2.382(2) . ? Pt2 Cd1 3.1598(7) . ? Pt3 P5 2.254(2) . ? Pt3 P6 2.264(2) . ? Pt3 S4 2.376(2) . ? Pt3 S3 2.382(2) . ? Pt3 Cd1 3.2619(7) . ? Pt4 P7 2.244(2) . ? Pt4 P8 2.256(2) . ? Pt4 S3 2.370(2) . ? Pt4 S4 2.371(2) . ? Pt4 Cd1 3.0954(7) . ? Cd1 S2 2.555(2) . ? Cd1 S4 2.565(2) . ? Cd1 S1 2.579(2) . ? Cd1 S3 2.615(2) . ? P1 C7 1.818(9) . ? P1 C1 1.821(9) . ? P1 C13 1.828(8) . ? P2 C15 1.805(9) . ? P2 C21 1.820(9) . ? P2 C14 1.821(9) . ? P3 C33 1.811(9) . ? P3 C27 1.818(9) . ? P3 C39 1.841(9) . ? P4 C41 1.818(9) . ? P4 C47 1.827(9) . ? P4 C40 1.837(10) . ? P5 C53 1.821(9) . ? P5 C65 1.827(9) . ? P5 C59 1.830(9) . ? P6 C67 1.818(9) . ? P6 C73 1.827(10) . ? P6 C66 1.847(8) . ? P7 C79 1.808(9) . ? P7 C85 1.819(9) . ? P7 C91 1.844(9) . ? P8 C93 1.813(10) . ? P8 C99 1.829(9) . ? P8 C92 1.833(9) . ? C1 C6 1.371(12) . ? C1 C2 1.390(13) . ? C2 C3 1.405(13) . ? C3 C4 1.375(14) . ? C4 C5 1.352(13) . ? C5 C6 1.392(13) . ? C7 C12 1.338(13) . ? C7 C8 1.392(13) . ? C8 C9 1.384(15) . ? C9 C10 1.358(16) . ? C10 C11 1.321(15) . ? C11 C12 1.393(14) . ? C13 C14 1.545(12) . ? C15 C16 1.373(12) . ? C15 C20 1.399(13) . ? C16 C17 1.394(13) . ? C17 C18 1.388(15) . ? C18 C19 1.389(14) . ? C19 C20 1.371(13) . ? C21 C22 1.363(12) . ? C21 C26 1.380(12) . ? C22 C23 1.389(12) . ? C23 C24 1.367(13) . ? C24 C25 1.363(15) . ? C25 C26 1.375(13) . ? C27 C32 1.364(13) . ? C27 C28 1.376(13) . ? C28 C29 1.368(13) . ? C29 C30 1.357(14) . ? C30 C31 1.366(14) . ? C31 C32 1.388(13) . ? C33 C38 1.377(12) . ? C33 C34 1.408(12) . ? C34 C35 1.404(14) . ? C35 C36 1.353(14) . ? C36 C37 1.373(14) . ? C37 C38 1.391(12) . ? C39 C40 1.512(12) . ? C41 C46 1.379(12) . ? C41 C42 1.397(12) . ? C42 C43 1.383(13) . ? C43 C44 1.365(13) . ? C44 C45 1.400(13) . ? C45 C46 1.371(13) . ? C47 C48 1.361(13) . ? C47 C52 1.374(12) . ? C48 C49 1.379(14) . ? C49 C50 1.372(14) . ? C50 C51 1.375(14) . ? C51 C52 1.393(13) . ? C53 C54 1.381(13) . ? C53 C58 1.389(12) . ? C54 C55 1.383(14) . ? C55 C56 1.389(14) . ? C56 C57 1.368(15) . ? C57 C58 1.391(14) . ? C59 C60 1.364(11) . ? C59 C64 1.397(12) . ? C60 C61 1.369(12) . ? C61 C62 1.374(13) . ? C62 C63 1.375(13) . ? C63 C64 1.389(13) . ? C65 C66 1.505(12) . ? C67 C72 1.367(12) . ? C67 C68 1.388(12) . ? C68 C69 1.376(13) . ? C69 C70 1.375(12) . ? C70 C71 1.355(12) . ? C71 C72 1.393(12) . ? C73 C74 1.374(13) . ? C73 C78 1.377(12) . ? C74 C75 1.380(16) . ? C75 C76 1.372(15) . ? C76 C77 1.359(14) . ? C77 C78 1.371(13) . ? C79 C84 1.377(13) . ? C79 C80 1.389(13) . ? C80 C81 1.386(13) . ? C81 C82 1.374(15) . ? C82 C83 1.388(15) . ? C83 C84 1.384(13) . ? C85 C90 1.385(13) . ? C85 C86 1.398(13) . ? C86 C87 1.381(15) . ? C87 C88 1.363(16) . ? C88 C89 1.318(15) . ? C89 C90 1.401(14) . ? C91 C92 1.540(13) . ? C93 C94 1.389(13) . ? C93 C98 1.393(12) . ? C94 C95 1.393(14) . ? C95 C96 1.392(16) . ? C96 C97 1.380(17) . ? C97 C98 1.373(14) . ? C99 C100 1.378(12) . ? C99 C104 1.379(12) . ? C100 C101 1.398(12) . ? C101 C102 1.364(13) . ? C102 C103 1.359(13) . ? C103 C104 1.374(13) . ? Cd2 Cl2 2.450(3) . ? Cd2 Cl4 2.455(2) . ? Cd2 Cl3 2.464(3) . ? Cd2 Cl1 2.483(3) . ? O1 C107 1.231(11) . ? C105 C107 1.511(14) . ? C106 C107 1.516(14) . ? O2 C110 1.225(13) . ? C108 C110 1.487(14) . ? C109 C110 1.516(15) . ? O3 C113 1.268(14) . ? C111 C113 1.562(16) . ? C112 C113 1.557(16) . ? O4 C116 1.223(12) . ? C114 C116 1.462(15) . ? C115 C116 1.488(14) . ? 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 P1 Pt1 P2 85.15(8) . . ? P1 Pt1 S1 93.94(8) . . ? P2 Pt1 S1 167.44(8) . . ? P1 Pt1 S2 171.71(8) . . ? P2 Pt1 S2 98.51(8) . . ? S1 Pt1 S2 84.09(7) . . ? P1 Pt1 Pt2 134.34(6) . . ? P2 Pt1 Pt2 125.17(6) . . ? S1 Pt1 Pt2 48.69(5) . . ? S2 Pt1 Pt2 48.58(5) . . ? P1 Pt1 Cd1 122.55(6) . . ? P2 Pt1 Cd1 138.78(6) . . ? S1 Pt1 Cd1 51.04(5) . . ? S2 Pt1 Cd1 50.43(5) . . ? Pt2 Pt1 Cd1 58.680(15) . . ? P4 Pt2 P3 85.61(9) . . ? P4 Pt2 S2 91.35(8) . . ? P3 Pt2 S2 176.17(8) . . ? P4 Pt2 S1 174.89(8) . . ? P3 Pt2 S1 99.42(8) . . ? S2 Pt2 S1 83.66(8) . . ? P4 Pt2 Pt1 128.31(6) . . ? P3 Pt2 Pt1 132.52(7) . . ? S2 Pt2 Pt1 48.46(5) . . ? S1 Pt2 Pt1 48.26(5) . . ? P4 Pt2 Cd1 122.52(6) . . ? P3 Pt2 Cd1 131.06(6) . . ? S2 Pt2 Cd1 52.68(5) . . ? S1 Pt2 Cd1 53.25(5) . . ? Pt1 Pt2 Cd1 62.993(15) . . ? P5 Pt3 P6 85.45(9) . . ? P5 Pt3 S4 93.76(8) . . ? P6 Pt3 S4 179.20(8) . . ? P5 Pt3 S3 177.36(8) . . ? P6 Pt3 S3 97.10(8) . . ? S4 Pt3 S3 83.69(7) . . ? P5 Pt3 Cd1 125.27(6) . . ? P6 Pt3 Cd1 129.23(6) . . ? S4 Pt3 Cd1 51.24(5) . . ? S3 Pt3 Cd1 52.43(5) . . ? P7 Pt4 P8 85.62(9) . . ? P7 Pt4 S3 174.36(8) . . ? P8 Pt4 S3 98.80(9) . . ? P7 Pt4 S4 91.57(8) . . ? P8 Pt4 S4 177.17(9) . . ? S3 Pt4 S4 84.03(8) . . ? P7 Pt4 Cd1 119.20(6) . . ? P8 Pt4 Cd1 127.83(6) . . ? S3 Pt4 Cd1 55.26(6) . . ? S4 Pt4 Cd1 54.03(5) . . ? S2 Cd1 S4 143.59(8) . . ? S2 Cd1 S1 76.39(7) . . ? S4 Cd1 S1 113.96(7) . . ? S2 Cd1 S3 120.22(7) . . ? S4 Cd1 S3 75.55(7) . . ? S1 Cd1 S3 139.85(8) . . ? S2 Cd1 Pt4 115.07(5) . . ? S4 Cd1 Pt4 48.42(5) . . ? S1 Cd1 Pt4 161.95(6) . . ? S3 Cd1 Pt4 48.15(5) . . ? S2 Cd1 Pt2 47.76(5) . . ? S4 Cd1 Pt2 160.70(5) . . ? S1 Cd1 Pt2 47.74(5) . . ? S3 Cd1 Pt2 113.84(6) . . ? Pt4 Cd1 Pt2 150.25(2) . . ? S2 Cd1 Pt3 165.54(6) . . ? S4 Cd1 Pt3 46.23(5) . . ? S1 Cd1 Pt3 110.83(5) . . ? S3 Cd1 Pt3 46.21(5) . . ? Pt4 Cd1 Pt3 61.574(14) . . ? Pt2 Cd1 Pt3 127.63(2) . . ? S2 Cd1 Pt1 45.74(5) . . ? S4 Cd1 Pt1 115.70(5) . . ? S1 Cd1 Pt1 45.51(5) . . ? S3 Cd1 Pt1 165.97(5) . . ? Pt4 Cd1 Pt1 132.32(2) . . ? Pt2 Cd1 Pt1 58.327(14) . . ? Pt3 Cd1 Pt1 147.69(2) . . ? Pt1 S1 Pt2 83.05(7) . . ? Pt1 S1 Cd1 83.45(7) . . ? Pt2 S1 Cd1 79.01(7) . . ? Pt1 S2 Pt2 82.96(7) . . ? Pt1 S2 Cd1 83.82(7) . . ? Pt2 S2 Cd1 79.56(6) . . ? Pt4 S3 Pt3 86.53(7) . . ? Pt4 S3 Cd1 76.59(7) . . ? Pt3 S3 Cd1 81.36(7) . . ? Pt4 S4 Pt3 86.66(7) . . ? Pt4 S4 Cd1 77.55(6) . . ? Pt3 S4 Cd1 82.53(7) . . ? C7 P1 C1 104.5(4) . . ? C7 P1 C13 104.8(4) . . ? C1 P1 C13 105.7(4) . . ? C7 P1 Pt1 119.5(3) . . ? C1 P1 Pt1 111.8(3) . . ? C13 P1 Pt1 109.5(3) . . ? C15 P2 C21 102.0(4) . . ? C15 P2 C14 106.0(4) . . ? C21 P2 C14 103.9(4) . . ? C15 P2 Pt1 126.0(3) . . ? C21 P2 Pt1 109.4(3) . . ? C14 P2 Pt1 107.5(3) . . ? C33 P3 C27 106.2(4) . . ? C33 P3 C39 104.0(4) . . ? C27 P3 C39 104.7(4) . . ? C33 P3 Pt2 114.1(3) . . ? C27 P3 Pt2 119.6(3) . . ? C39 P3 Pt2 106.8(3) . . ? C41 P4 C47 107.3(4) . . ? C41 P4 C40 104.1(4) . . ? C47 P4 C40 106.5(4) . . ? C41 P4 Pt2 113.3(3) . . ? C47 P4 Pt2 116.3(3) . . ? C40 P4 Pt2 108.4(3) . . ? C53 P5 C65 107.8(4) . . ? C53 P5 C59 104.0(4) . . ? C65 P5 C59 104.5(4) . . ? C53 P5 Pt3 118.7(3) . . ? C65 P5 Pt3 107.6(3) . . ? C59 P5 Pt3 113.2(3) . . ? C67 P6 C73 105.0(4) . . ? C67 P6 C66 105.7(4) . . ? C73 P6 C66 104.3(4) . . ? C67 P6 Pt3 114.6(3) . . ? C73 P6 Pt3 118.8(3) . . ? C66 P6 Pt3 107.2(3) . . ? C79 P7 C85 107.5(4) . . ? C79 P7 C91 103.9(4) . . ? C85 P7 C91 105.7(4) . . ? C79 P7 Pt4 116.1(3) . . ? C85 P7 Pt4 113.7(3) . . ? C91 P7 Pt4 108.9(3) . . ? C93 P8 C99 105.1(4) . . ? C93 P8 C92 106.8(4) . . ? C99 P8 C92 104.0(4) . . ? C93 P8 Pt4 121.5(3) . . ? C99 P8 Pt4 112.2(3) . . ? C92 P8 Pt4 105.9(3) . . ? C6 C1 C2 119.1(9) . . ? C6 C1 P1 120.9(8) . . ? C2 C1 P1 119.9(7) . . ? C1 C2 C3 119.4(9) . . ? C4 C3 C2 120.2(10) . . ? C5 C4 C3 120.1(10) . . ? C4 C5 C6 120.4(9) . . ? C1 C6 C5 120.8(9) . . ? C12 C7 C8 117.9(10) . . ? C12 C7 P1 121.7(8) . . ? C8 C7 P1 120.1(8) . . ? C9 C8 C7 118.7(11) . . ? C10 C9 C8 121.9(13) . . ? C11 C10 C9 118.7(12) . . ? C10 C11 C12 120.7(12) . . ? C7 C12 C11 121.7(11) . . ? C14 C13 P1 108.4(6) . . ? C13 C14 P2 107.8(6) . . ? C16 C15 C20 119.2(9) . . ? C16 C15 P2 119.6(7) . . ? C20 C15 P2 121.2(7) . . ? C15 C16 C17 120.6(10) . . ? C18 C17 C16 120.0(10) . . ? C17 C18 C19 119.0(10) . . ? C20 C19 C18 120.9(10) . . ? C19 C20 C15 120.2(10) . . ? C22 C21 C26 118.6(8) . . ? C22 C21 P2 120.7(7) . . ? C26 C21 P2 120.6(7) . . ? C21 C22 C23 121.1(9) . . ? C24 C23 C22 119.3(10) . . ? C25 C24 C23 120.1(10) . . ? C24 C25 C26 120.3(10) . . ? C25 C26 C21 120.5(10) . . ? C32 C27 C28 117.9(9) . . ? C32 C27 P3 120.4(7) . . ? C28 C27 P3 121.8(8) . . ? C29 C28 C27 121.3(11) . . ? C30 C29 C28 120.7(11) . . ? C29 C30 C31 119.1(10) . . ? C30 C31 C32 120.2(10) . . ? C27 C32 C31 120.9(10) . . ? C38 C33 C34 118.2(9) . . ? C38 C33 P3 120.4(7) . . ? C34 C33 P3 121.4(8) . . ? C35 C34 C33 120.9(10) . . ? C36 C35 C34 118.7(10) . . ? C35 C36 C37 121.6(10) . . ? C36 C37 C38 120.0(10) . . ? C33 C38 C37 120.5(9) . . ? C40 C39 P3 109.0(6) . . ? C39 C40 P4 106.8(6) . . ? C46 C41 C42 118.7(8) . . ? C46 C41 P4 119.4(7) . . ? C42 C41 P4 121.8(7) . . ? C43 C42 C41 121.3(9) . . ? C44 C43 C42 119.5(10) . . ? C43 C44 C45 119.5(10) . . ? C46 C45 C44 121.0(9) . . ? C45 C46 C41 120.0(9) . . ? C48 C47 C52 118.8(9) . . ? C48 C47 P4 120.2(8) . . ? C52 C47 P4 120.9(7) . . ? C47 C48 C49 121.2(10) . . ? C50 C49 C48 119.8(11) . . ? C49 C50 C51 120.1(10) . . ? C50 C51 C52 118.9(11) . . ? C47 C52 C51 121.1(10) . . ? C54 C53 C58 118.4(9) . . ? C54 C53 P5 118.8(7) . . ? C58 C53 P5 122.8(8) . . ? C53 C54 C55 121.3(10) . . ? C54 C55 C56 119.0(10) . . ? C57 C56 C55 121.1(10) . . ? C56 C57 C58 119.0(10) . . ? C53 C58 C57 121.2(10) . . ? C60 C59 C64 120.2(8) . . ? C60 C59 P5 120.7(7) . . ? C64 C59 P5 119.1(7) . . ? C59 C60 C61 120.2(9) . . ? C60 C61 C62 121.3(10) . . ? C61 C62 C63 118.4(9) . . ? C62 C63 C64 121.5(9) . . ? C63 C64 C59 118.2(9) . . ? C66 C65 P5 107.4(6) . . ? C65 C66 P6 109.0(6) . . ? C72 C67 C68 118.6(8) . . ? C72 C67 P6 119.5(7) . . ? C68 C67 P6 121.9(7) . . ? C69 C68 C67 120.5(9) . . ? C70 C69 C68 120.4(9) . . ? C71 C70 C69 119.4(8) . . ? C70 C71 C72 120.6(9) . . ? C67 C72 C71 120.4(9) . . ? C74 C73 C78 119.4(10) . . ? C74 C73 P6 119.2(8) . . ? C78 C73 P6 121.4(7) . . ? C73 C74 C75 119.7(11) . . ? C76 C75 C74 120.5(11) . . ? C77 C76 C75 119.5(11) . . ? C76 C77 C78 120.6(10) . . ? C77 C78 C73 120.3(9) . . ? C84 C79 C80 119.1(9) . . ? C84 C79 P7 122.7(8) . . ? C80 C79 P7 117.8(8) . . ? C81 C80 C79 120.0(10) . . ? C82 C81 C80 120.9(11) . . ? C81 C82 C83 118.9(10) . . ? C84 C83 C82 120.3(11) . . ? C79 C84 C83 120.7(10) . . ? C90 C85 C86 118.6(9) . . ? C90 C85 P7 122.8(7) . . ? C86 C85 P7 118.4(8) . . ? C87 C86 C85 119.7(12) . . ? C88 C87 C86 120.3(12) . . ? C89 C88 C87 120.8(12) . . ? C88 C89 C90 121.3(12) . . ? C85 C90 C89 119.1(11) . . ? C92 C91 P7 108.6(6) . . ? C91 C92 P8 107.0(6) . . ? C94 C93 C98 120.1(10) . . ? C94 C93 P8 117.6(8) . . ? C98 C93 P8 122.3(8) . . ? C93 C94 C95 120.4(11) . . ? C96 C95 C94 119.1(12) . . ? C97 C96 C95 119.8(11) . . ? C98 C97 C96 121.6(12) . . ? C97 C98 C93 119.0(11) . . ? C100 C99 C104 118.2(8) . . ? C100 C99 P8 119.6(7) . . ? C104 C99 P8 122.2(7) . . ? C99 C100 C101 120.6(9) . . ? C102 C101 C100 119.7(10) . . ? C103 C102 C101 119.8(10) . . ? C102 C103 C104 120.9(9) . . ? C103 C104 C99 120.8(9) . . ? Cl2 Cd2 Cl4 105.65(9) . . ? Cl2 Cd2 Cl3 112.34(12) . . ? Cl4 Cd2 Cl3 116.26(9) . . ? Cl2 Cd2 Cl1 110.40(12) . . ? Cl4 Cd2 Cl1 104.05(9) . . ? Cl3 Cd2 Cl1 107.80(9) . . ? O1 C107 C105 120.7(13) . . ? O1 C107 C106 119.8(12) . . ? C105 C107 C106 119.5(11) . . ? O2 C110 C108 122.6(15) . . ? O2 C110 C109 120.2(15) . . ? C108 C110 C109 117.2(13) . . ? O3 C113 C112 113.4(17) . . ? O3 C113 C111 118.5(18) . . ? C112 C113 C111 124.7(16) . . ? O4 C116 C114 119.0(15) . . ? O4 C116 C115 115.9(14) . . ? C114 C116 C115 121.0(14) . . ? _diffrn_measured_fraction_theta_max 0.865 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 2.498 _refine_diff_density_min -1.446 _refine_diff_density_rms 0.214 data_pg118 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C104 H96 Cl2 F6 Hg1.50 P9 Pt4 S4' _chemical_formula_weight 3018.92 _chemical_melting_point ? _chemical_compound_source ? 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Hg' 'Hg' -2.3894 9.2266 '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 tetragonal _symmetry_space_group_name_H-M P-42(1)c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 19.4566(7) _cell_length_b 19.4566(7) _cell_length_c 27.2440(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10313.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 48696 _cell_measurement_theta_min 1.65 _cell_measurement_theta_max 28.41 _exptl_crystal_description BLOCK _exptl_crystal_colour RED _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.944 _exptl_crystal_density_method ? _exptl_crystal_F_000 5756 _exptl_absorpt_coefficient_mu 7.960 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.407 _exptl_absorpt_correction_T_max 0.274 _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(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 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 63816 _diffrn_reflns_av_R_equivalents 0.0449 _diffrn_reflns_av_sigmaI/netI 0.0422 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 28.44 _reflns_number_total 12245 _reflns_number_observed 10766 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'local programs' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-96 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-96 (Sheldrick, 1996)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+42.9970P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000078(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.014(6) _refine_ls_number_reflns 12245 _refine_ls_number_parameters 603 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_obs 0.0359 _refine_ls_wR_factor_all 0.0984 _refine_ls_wR_factor_obs 0.0923 _refine_ls_goodness_of_fit_all 1.067 _refine_ls_goodness_of_fit_obs 1.071 _refine_ls_restrained_S_all 1.067 _refine_ls_restrained_S_obs 1.071 _refine_ls_shift/esd_max 0.003 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Hg1 Hg 0.5000 1.0000 0.61863(2) 0.04024(15) Uani 1 d S . Pt1 Pt 0.657893(14) 1.017315(15) 0.641571(11) 0.01843(7) Uani 1 d . . Pt2 Pt 0.616389(15) 0.879524(15) 0.590599(10) 0.01822(7) Uani 1 d . . S1 S 0.60887(11) 0.99484(10) 0.56346(7) 0.0214(4) Uani 1 d . . S2 S 0.58581(11) 0.92551(11) 0.66780(7) 0.0222(4) Uani 1 d . . P1 P 0.64693(11) 0.77459(11) 0.61857(8) 0.0219(4) Uani 1 d . . C1 C 0.7371(4) 0.7771(4) 0.6385(3) 0.0259(17) Uani 1 d . . C2 C 0.7694(5) 0.7168(5) 0.6555(3) 0.032(2) Uani 1 d . . H2 H 0.7444 0.6750 0.6574 0.039 Uiso 1 calc R . C3 C 0.8362(5) 0.7191(5) 0.6691(4) 0.041(2) Uani 1 d . . H3 H 0.8581 0.6783 0.6802 0.049 Uiso 1 calc R . C4 C 0.8726(5) 0.7786(6) 0.6671(4) 0.045(3) Uani 1 d . . H4 H 0.9192 0.7785 0.6775 0.054 Uiso 1 calc R . C5 C 0.8441(5) 0.8396(5) 0.6503(3) 0.033(2) Uani 1 d . . H5 H 0.8705 0.8805 0.6477 0.039 Uiso 1 calc R . C6 C 0.7737(4) 0.8379(4) 0.6370(3) 0.0271(17) Uani 1 d . . H6 H 0.7514 0.8790 0.6270 0.032 Uiso 1 calc R . C7 C 0.6049(4) 0.7271(4) 0.6675(3) 0.0245(17) Uani 1 d . . C8 C 0.5833(5) 0.6601(5) 0.6626(4) 0.039(2) Uani 1 d . . H8 H 0.5897 0.6372 0.6321 0.047 Uiso 1 calc R . C9 C 0.5528(6) 0.6252(5) 0.7007(4) 0.043(2) Uani 1 d . . H9 H 0.5365 0.5797 0.6961 0.052 Uiso 1 calc R . C10 C 0.5462(6) 0.6564(6) 0.7453(4) 0.050(3) Uani 1 d . . H10 H 0.5279 0.6316 0.7724 0.060 Uiso 1 calc R . C11 C 0.5656(11) 0.7223(8) 0.7509(4) 0.085(6) Uani 1 d . . H11 H 0.5571 0.7455 0.7809 0.103 Uiso 1 calc R . C12 C 0.5987(8) 0.7567(6) 0.7118(4) 0.067(4) Uani 1 d . . H12 H 0.6169 0.8014 0.7170 0.080 Uiso 1 calc R . C13 C 0.6447(5) 0.7139(4) 0.5664(3) 0.0278(19) Uani 1 d . . H13A H 0.6746 0.6739 0.5733 0.033 Uiso 1 calc R . H13B H 0.5972 0.6971 0.5612 0.033 Uiso 1 calc R . C14 C 0.6699(4) 0.7513(4) 0.5208(3) 0.0273(18) Uani 1 d . . H14A H 0.6604 0.7231 0.4914 0.033 Uiso 1 calc R . H14B H 0.7202 0.7584 0.5230 0.033 Uiso 1 calc R . P2 P 0.62646(11) 0.83457(11) 0.51518(7) 0.0213(4) Uani 1 d . . C15 C 0.5408(4) 0.8197(5) 0.4907(3) 0.0259(18) Uani 1 d . . C16 C 0.5194(5) 0.7558(5) 0.4719(4) 0.040(2) Uani 1 d . . H16 H 0.5506 0.7183 0.4707 0.048 Uiso 1 calc R . C17 C 0.4540(5) 0.7479(6) 0.4554(4) 0.049(3) Uani 1 d . . H17 H 0.4401 0.7050 0.4421 0.059 Uiso 1 calc R . C18 C 0.4074(5) 0.8016(6) 0.4575(4) 0.041(2) Uani 1 d . . H18 H 0.3622 0.7957 0.4449 0.049 Uiso 1 calc R . C19 C 0.4262(4) 0.8623(5) 0.4775(3) 0.031(2) Uani 1 d . . H19 H 0.3936 0.8985 0.4799 0.037 Uiso 1 calc R . C20 C 0.4929(4) 0.8721(4) 0.4945(3) 0.0233(17) Uani 1 d . . H20 H 0.5056 0.9149 0.5087 0.028 Uiso 1 calc R . C21 C 0.6734(4) 0.8766(4) 0.4655(3) 0.0225(16) Uani 1 d . . C22 C 0.6505(5) 0.8740(5) 0.4180(3) 0.032(2) Uani 1 d . . H22 H 0.6064 0.8555 0.4109 0.039 Uiso 1 calc R . C23 C 0.6917(5) 0.8987(6) 0.3799(3) 0.039(2) Uani 1 d . . H23 H 0.6759 0.8969 0.3469 0.047 Uiso 1 calc R . C24 C 0.7554(5) 0.9257(5) 0.3906(3) 0.035(2) Uani 1 d . . H24 H 0.7835 0.9432 0.3650 0.043 Uiso 1 calc R . C25 C 0.7788(5) 0.9272(5) 0.4388(4) 0.040(2) Uani 1 d . . H25 H 0.8234 0.9442 0.4461 0.048 Uiso 1 calc R . C26 C 0.7369(5) 0.9040(5) 0.4756(4) 0.034(2) Uani 1 d . . H26 H 0.7520 0.9070 0.5087 0.041 Uiso 1 calc R . P3 P 0.72339(11) 1.10580(11) 0.61679(8) 0.0218(4) Uani 1 d . . C27 C 0.6765(5) 1.1858(4) 0.6110(3) 0.0268(19) Uani 1 d . . C28 C 0.6044(5) 1.1847(6) 0.6065(4) 0.038(2) Uani 1 d . . H28 H 0.5807 1.1420 0.6072 0.046 Uiso 1 calc R . C29 C 0.5687(6) 1.2439(6) 0.6010(4) 0.049(3) Uani 1 d . . H29 H 0.5200 1.2425 0.5980 0.059 Uiso 1 calc R . C30 C 0.6024(7) 1.3070(6) 0.5996(4) 0.054(3) Uani 1 d . . H30 H 0.5769 1.3484 0.5965 0.065 Uiso 1 calc R . C31 C 0.6726(6) 1.3088(5) 0.6028(3) 0.041(3) Uani 1 d . . H31 H 0.6961 1.3516 0.6014 0.049 Uiso 1 calc R . C32 C 0.7096(6) 1.2485(5) 0.6081(3) 0.036(2) Uani 1 d . . H32 H 0.7583 1.2502 0.6097 0.043 Uiso 1 calc R . C33 C 0.7724(4) 1.0982(4) 0.5601(3) 0.0193(16) Uani 1 d . . C34 C 0.8290(5) 1.0555(5) 0.5579(3) 0.031(2) Uani 1 d . . H34 H 0.8422 1.0305 0.5863 0.037 Uiso 1 calc R . C35 C 0.8672(5) 1.0485(5) 0.5147(3) 0.034(2) Uani 1 d . . H35 H 0.9064 1.0195 0.5136 0.041 Uiso 1 calc R . C36 C 0.8465(5) 1.0848(5) 0.4733(4) 0.036(2) Uani 1 d . . H36 H 0.8721 1.0810 0.4437 0.043 Uiso 1 calc R . C37 C 0.7885(5) 1.1266(5) 0.4749(3) 0.034(2) Uani 1 d . . H37 H 0.7744 1.1508 0.4464 0.041 Uiso 1 calc R . C38 C 0.7512(4) 1.1330(4) 0.5181(3) 0.0258(17) Uani 1 d . . H38 H 0.7114 1.1612 0.5190 0.031 Uiso 1 calc R . C39 C 0.7879(4) 1.1223(5) 0.6652(3) 0.0277(18) Uani 1 d . . H39A H 0.8258 1.0885 0.6629 0.033 Uiso 1 calc R . H39B H 0.8074 1.1690 0.6615 0.033 Uiso 1 calc R . C40 C 0.7507(5) 1.1155(5) 0.7148(3) 0.0277(18) Uani 1 d . . H40A H 0.7195 1.1552 0.7195 0.033 Uiso 1 calc R . H40B H 0.7848 1.1158 0.7418 0.033 Uiso 1 calc R . P4 P 0.70069(11) 1.03494(11) 0.71694(7) 0.0220(4) Uani 1 d . . C41 C 0.6369(4) 1.0478(4) 0.7640(3) 0.0251(17) Uani 1 d . . C42 C 0.5751(5) 1.0770(5) 0.7525(4) 0.033(2) Uani 1 d . . H42 H 0.5654 1.0883 0.7192 0.039 Uiso 1 calc R . C43 C 0.5263(5) 1.0904(6) 0.7882(4) 0.041(2) Uani 1 d . . H43 H 0.4834 1.1101 0.7793 0.050 Uiso 1 calc R . C44 C 0.5399(6) 1.0750(5) 0.8371(4) 0.044(3) Uani 1 d . . H44 H 0.5071 1.0854 0.8619 0.053 Uiso 1 calc R . C45 C 0.6017(6) 1.0446(6) 0.8492(3) 0.044(3) Uani 1 d . . H45 H 0.6109 1.0328 0.8824 0.053 Uiso 1 calc R . C46 C 0.6503(5) 1.0311(5) 0.8135(3) 0.035(2) Uani 1 d . . H46 H 0.6928 1.0105 0.8222 0.042 Uiso 1 calc R . C47 C 0.7565(5) 0.9685(5) 0.7403(3) 0.0273(19) Uani 1 d . . C48 C 0.7285(6) 0.9044(5) 0.7523(3) 0.036(2) Uani 1 d . . H48 H 0.6807 0.8968 0.7477 0.044 Uiso 1 calc R . C49 C 0.7687(6) 0.8523(6) 0.7707(4) 0.047(3) Uani 1 d . . H49 H 0.7487 0.8092 0.7786 0.056 Uiso 1 calc R . C50 C 0.8390(6) 0.8629(7) 0.7777(3) 0.052(3) Uani 1 d . . H50 H 0.8670 0.8269 0.7903 0.063 Uiso 1 calc R . C51 C 0.8674(6) 0.9257(7) 0.7663(4) 0.052(3) Uani 1 d . . H51 H 0.9148 0.9344 0.7720 0.062 Uiso 1 calc R . C52 C 0.8260(5) 0.9753(6) 0.7467(4) 0.043(3) Uani 1 d . . H52 H 0.8468 1.0173 0.7369 0.052 Uiso 1 calc R . P5 P 0.5000 0.5000 0.85415(12) 0.0261(6) Uani 1 d S . F1 F 0.5824(3) 0.4938(3) 0.8532(2) 0.0508(16) Uani 1 d . . F2 F 0.5044(4) 0.5821(3) 0.8539(2) 0.0534(16) Uani 1 d . . F3 F 0.5000 0.5000 0.9129(3) 0.0426(19) Uani 1 d S . F4 F 0.5000 0.5000 0.7949(3) 0.0396(18) Uani 1 d S . Hg2 Hg 0.5000 0.5000 0.57503(8) 0.0803(5) Uani 0.50 d SP . Cl1 Cl 0.6078(4) 0.4845(4) 0.6173(3) 0.0690(18) Uani 0.50 d P . Cl2 Cl 0.4674(4) 0.4053(3) 0.5206(4) 0.091(3) Uani 0.50 d P . 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 Hg1 0.0214(2) 0.0673(4) 0.0320(3) 0.000 0.000 0.0121(2) Pt1 0.01900(14) 0.02287(15) 0.01341(12) 0.00051(11) -0.00032(12) -0.00121(12) Pt2 0.01942(14) 0.02021(15) 0.01504(12) 0.00143(11) -0.00057(11) -0.00004(12) S1 0.0256(10) 0.0238(10) 0.0148(8) 0.0018(7) -0.0029(7) -0.0004(8) S2 0.0238(10) 0.0274(10) 0.0154(10) 0.0029(8) 0.0031(7) -0.0014(8) P1 0.0232(10) 0.0206(10) 0.0218(10) 0.0043(8) -0.0009(8) -0.0013(8) C1 0.031(4) 0.023(4) 0.024(4) 0.005(3) -0.004(4) 0.005(3) C2 0.031(5) 0.036(5) 0.030(5) 0.006(4) -0.002(4) 0.003(4) C3 0.037(5) 0.039(5) 0.046(6) 0.007(4) -0.004(5) 0.009(5) C4 0.027(5) 0.069(7) 0.038(6) 0.000(5) -0.005(4) 0.013(5) C5 0.035(5) 0.050(5) 0.014(4) 0.004(4) 0.007(3) -0.006(4) C6 0.036(5) 0.024(4) 0.021(4) 0.003(4) 0.000(4) 0.000(3) C7 0.028(4) 0.025(4) 0.020(4) 0.005(3) -0.002(3) -0.001(3) C8 0.051(6) 0.031(5) 0.035(5) -0.002(4) 0.019(4) -0.009(4) C9 0.055(6) 0.032(5) 0.043(6) 0.003(5) 0.005(5) -0.012(5) C10 0.055(7) 0.039(6) 0.057(7) 0.029(5) 0.016(5) -0.003(5) C11 0.173(17) 0.060(9) 0.023(6) -0.004(6) 0.015(8) -0.041(10) C12 0.128(13) 0.038(6) 0.035(6) 0.011(5) -0.004(7) -0.040(7) C13 0.031(5) 0.020(4) 0.032(5) 0.001(3) 0.003(4) -0.004(3) C14 0.027(4) 0.026(4) 0.028(4) 0.003(3) -0.003(4) 0.001(3) P2 0.0227(10) 0.0227(10) 0.0186(9) -0.0004(8) -0.0004(8) 0.0003(8) C15 0.029(4) 0.033(5) 0.016(4) -0.001(3) 0.003(3) -0.005(4) C16 0.038(5) 0.040(5) 0.043(6) -0.018(5) 0.004(5) -0.009(5) C17 0.035(6) 0.053(7) 0.060(7) -0.029(6) 0.008(5) -0.016(5) C18 0.024(5) 0.056(7) 0.043(6) -0.016(5) -0.006(4) -0.010(4) C19 0.023(4) 0.046(6) 0.024(4) -0.010(4) 0.002(3) 0.006(4) C20 0.026(4) 0.023(4) 0.020(4) -0.003(3) -0.003(3) -0.005(3) C21 0.027(4) 0.023(4) 0.018(4) -0.003(3) -0.002(3) 0.005(3) C22 0.028(4) 0.043(5) 0.025(4) 0.004(4) -0.004(3) -0.001(4) C23 0.044(6) 0.056(7) 0.017(4) 0.014(4) 0.002(4) 0.001(5) C24 0.036(5) 0.041(6) 0.029(5) 0.011(4) 0.010(4) -0.008(4) C25 0.032(5) 0.045(6) 0.043(6) -0.010(5) 0.003(4) -0.011(4) C26 0.034(5) 0.043(6) 0.026(5) -0.002(4) 0.000(4) -0.006(4) P3 0.0218(10) 0.0266(11) 0.0171(9) 0.0011(8) -0.0016(8) -0.0022(9) C27 0.045(6) 0.019(4) 0.016(4) -0.002(3) 0.002(3) 0.001(4) C28 0.032(5) 0.039(6) 0.044(6) -0.002(4) 0.003(4) 0.001(4) C29 0.042(6) 0.055(7) 0.051(7) 0.008(5) -0.013(5) 0.006(5) C30 0.079(9) 0.034(6) 0.048(6) -0.003(5) -0.013(6) 0.034(6) C31 0.074(8) 0.025(5) 0.023(5) -0.007(4) 0.011(5) 0.003(5) C32 0.057(7) 0.026(5) 0.026(5) -0.005(4) 0.003(4) -0.004(4) C33 0.013(3) 0.020(4) 0.025(4) 0.007(3) -0.001(3) -0.002(3) C34 0.031(5) 0.040(5) 0.022(4) 0.003(4) 0.002(4) 0.011(4) C35 0.024(4) 0.042(5) 0.037(5) 0.002(4) 0.001(4) 0.005(4) C36 0.035(5) 0.043(5) 0.030(5) 0.003(4) 0.008(4) 0.002(4) C37 0.037(5) 0.039(5) 0.026(4) 0.006(4) 0.004(4) 0.002(4) C38 0.025(4) 0.027(4) 0.025(4) 0.000(3) -0.001(3) 0.005(3) C39 0.029(4) 0.029(4) 0.025(4) 0.003(4) -0.001(3) -0.012(4) C40 0.035(5) 0.030(4) 0.018(4) -0.007(3) -0.001(3) -0.007(4) P4 0.0232(10) 0.0288(11) 0.0140(9) 0.0008(8) -0.0018(8) -0.0039(9) C41 0.029(4) 0.025(4) 0.022(4) -0.005(3) -0.001(3) -0.002(3) C42 0.032(5) 0.040(5) 0.026(5) -0.010(4) 0.002(4) -0.004(4) C43 0.030(5) 0.054(6) 0.040(6) -0.010(5) 0.009(4) 0.005(5) C44 0.051(6) 0.042(6) 0.039(6) -0.015(5) 0.019(5) -0.008(5) C45 0.064(7) 0.050(6) 0.018(5) 0.000(4) 0.005(4) -0.005(5) C46 0.039(5) 0.042(5) 0.023(4) 0.004(4) -0.005(4) -0.003(4) C47 0.031(5) 0.038(5) 0.012(4) 0.004(3) 0.000(3) 0.007(4) C48 0.050(6) 0.031(5) 0.028(5) -0.009(4) -0.010(4) 0.002(5) C49 0.063(7) 0.040(6) 0.038(6) 0.014(5) -0.004(5) 0.008(5) C50 0.056(7) 0.083(9) 0.018(4) 0.012(5) 0.003(4) 0.038(7) C51 0.026(5) 0.082(9) 0.047(6) 0.017(6) 0.002(5) 0.007(5) C52 0.042(6) 0.058(7) 0.031(5) 0.012(5) 0.005(4) 0.004(5) P5 0.0280(15) 0.0248(14) 0.0255(15) 0.000 0.000 -0.0040(12) F1 0.032(3) 0.067(4) 0.053(4) -0.016(4) -0.007(3) 0.004(3) F2 0.074(4) 0.031(3) 0.054(4) -0.002(3) 0.015(4) -0.007(3) F3 0.046(5) 0.047(5) 0.034(4) 0.000 0.000 -0.003(4) F4 0.040(5) 0.043(5) 0.037(4) 0.000 0.000 0.003(4) Hg2 0.0886(13) 0.0566(9) 0.0958(13) 0.000 0.000 -0.0050(9) Cl1 0.084(5) 0.060(4) 0.062(4) 0.004(3) 0.002(4) 0.003(4) Cl2 0.083(5) 0.031(3) 0.159(9) 0.001(4) -0.001(5) -0.022(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 Hg1 S2 2.585(2) 2_675 ? Hg1 S2 2.585(2) . ? Hg1 S1 2.599(2) 2_675 ? Hg1 S1 2.599(2) . ? Pt1 P4 2.242(2) . ? Pt1 P3 2.246(2) . ? Pt1 S1 2.3728(19) . ? Pt1 S2 2.381(2) . ? Pt2 P2 2.242(2) . ? Pt2 P1 2.259(2) . ? Pt2 S2 2.362(2) . ? Pt2 S1 2.367(2) . ? P1 C7 1.816(8) . ? P1 C1 1.837(9) . ? P1 C13 1.848(9) . ? C1 C6 1.380(11) . ? C1 C2 1.409(12) . ? C2 C3 1.353(13) . ? C3 C4 1.358(15) . ? C4 C5 1.387(14) . ? C5 C6 1.418(12) . ? C7 C12 1.343(14) . ? C7 C8 1.377(12) . ? C8 C9 1.375(13) . ? C9 C10 1.363(15) . ? C10 C11 1.344(17) . ? C11 C12 1.414(17) . ? C13 C14 1.520(12) . ? C14 P2 1.834(9) . ? P2 C15 1.817(9) . ? P2 C21 1.825(8) . ? C15 C20 1.387(12) . ? C15 C16 1.408(13) . ? C16 C17 1.357(14) . ? C17 C18 1.385(16) . ? C18 C19 1.350(14) . ? C19 C20 1.392(12) . ? C21 C22 1.371(11) . ? C21 C26 1.374(12) . ? C22 C23 1.396(13) . ? C23 C24 1.378(14) . ? C24 C25 1.391(14) . ? C25 C26 1.369(14) . ? P3 C27 1.811(9) . ? P3 C33 1.821(8) . ? P3 C39 1.848(9) . ? C27 C32 1.382(13) . ? C27 C28 1.407(14) . ? C28 C29 1.355(15) . ? C29 C30 1.392(18) . ? C30 C31 1.370(18) . ? C31 C32 1.384(15) . ? C33 C34 1.379(12) . ? C33 C38 1.393(11) . ? C34 C35 1.400(12) . ? C35 C36 1.390(13) . ? C36 C37 1.391(13) . ? C37 C38 1.387(12) . ? C39 C40 1.540(11) . ? C40 P4 1.846(9) . ? P4 C41 1.801(9) . ? P4 C47 1.804(9) . ? C41 C42 1.367(13) . ? C41 C46 1.411(11) . ? C42 C43 1.385(13) . ? C43 C44 1.392(16) . ? C44 C45 1.380(17) . ? C45 C46 1.383(14) . ? C47 C52 1.370(14) . ? C47 C48 1.400(14) . ? C48 C49 1.375(14) . ? C49 C50 1.396(17) . ? C50 C51 1.378(18) . ? C51 C52 1.366(15) . ? P5 F2 1.600(6) . ? P5 F2 1.600(6) 2_665 ? P5 F3 1.601(8) . ? P5 F1 1.608(6) 2_665 ? P5 F1 1.608(6) . ? P5 F4 1.615(8) . ? Hg2 Cl1 2.412(8) 2_665 ? Hg2 Cl1 2.412(8) . ? Hg2 Cl2 2.450(8) 2_665 ? Hg2 Cl2 2.450(8) . ? 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 S2 Hg1 S2 117.57(9) 2_675 . ? S2 Hg1 S1 75.63(6) 2_675 2_675 ? S2 Hg1 S1 147.96(6) . 2_675 ? S2 Hg1 S1 147.96(6) 2_675 . ? S2 Hg1 S1 75.62(6) . . ? S1 Hg1 S1 109.34(8) 2_675 . ? P4 Pt1 P3 86.98(8) . . ? P4 Pt1 S1 177.27(7) . . ? P3 Pt1 S1 95.72(7) . . ? P4 Pt1 S2 93.36(7) . . ? P3 Pt1 S2 178.44(8) . . ? S1 Pt1 S2 83.93(7) . . ? P2 Pt2 P1 86.19(8) . . ? P2 Pt2 S2 170.43(7) . . ? P1 Pt2 S2 96.22(8) . . ? P2 Pt2 S1 95.10(7) . . ? P1 Pt2 S1 168.09(8) . . ? S2 Pt2 S1 84.46(7) . . ? Pt2 S1 Pt1 82.51(6) . . ? Pt2 S1 Hg1 84.62(6) . . ? Pt1 S1 Hg1 78.57(6) . . ? Pt2 S2 Pt1 82.45(6) . . ? Pt2 S2 Hg1 85.04(6) . . ? Pt1 S2 Hg1 78.71(6) . . ? C7 P1 C1 103.1(4) . . ? C7 P1 C13 103.2(4) . . ? C1 P1 C13 105.5(4) . . ? C7 P1 Pt2 126.1(3) . . ? C1 P1 Pt2 109.1(3) . . ? C13 P1 Pt2 108.2(3) . . ? C6 C1 C2 119.6(8) . . ? C6 C1 P1 120.4(6) . . ? C2 C1 P1 120.0(6) . . ? C3 C2 C1 119.4(9) . . ? C2 C3 C4 121.2(10) . . ? C3 C4 C5 122.3(9) . . ? C4 C5 C6 116.8(9) . . ? C1 C6 C5 120.7(8) . . ? C12 C7 C8 117.7(9) . . ? C12 C7 P1 118.8(7) . . ? C8 C7 P1 123.3(7) . . ? C9 C8 C7 121.7(9) . . ? C10 C9 C8 119.6(10) . . ? C11 C10 C9 119.9(10) . . ? C10 C11 C12 119.7(12) . . ? C7 C12 C11 121.0(10) . . ? C14 C13 P1 108.4(6) . . ? C13 C14 P2 110.0(6) . . ? C15 P2 C21 105.0(4) . . ? C15 P2 C14 108.2(4) . . ? C21 P2 C14 103.1(4) . . ? C15 P2 Pt2 108.5(3) . . ? C21 P2 Pt2 123.3(3) . . ? C14 P2 Pt2 108.0(3) . . ? C20 C15 C16 118.5(8) . . ? C20 C15 P2 118.2(6) . . ? C16 C15 P2 123.1(7) . . ? C17 C16 C15 120.0(10) . . ? C16 C17 C18 120.9(10) . . ? C19 C18 C17 119.9(9) . . ? C18 C19 C20 120.5(9) . . ? C15 C20 C19 120.1(8) . . ? C22 C21 C26 119.7(8) . . ? C22 C21 P2 121.4(7) . . ? C26 C21 P2 118.4(6) . . ? C21 C22 C23 120.2(9) . . ? C24 C23 C22 119.4(9) . . ? C23 C24 C25 120.1(8) . . ? C26 C25 C24 119.4(9) . . ? C25 C26 C21 121.1(9) . . ? C27 P3 C33 105.1(4) . . ? C27 P3 C39 104.8(4) . . ? C33 P3 C39 105.3(4) . . ? C27 P3 Pt1 113.5(3) . . ? C33 P3 Pt1 119.3(3) . . ? C39 P3 Pt1 107.7(3) . . ? C32 C27 C28 118.2(9) . . ? C32 C27 P3 121.9(8) . . ? C28 C27 P3 119.8(7) . . ? C29 C28 C27 120.5(10) . . ? C28 C29 C30 120.7(11) . . ? C31 C30 C29 119.5(10) . . ? C30 C31 C32 120.2(11) . . ? C27 C32 C31 120.8(11) . . ? C34 C33 C38 119.5(8) . . ? C34 C33 P3 120.2(6) . . ? C38 C33 P3 120.2(6) . . ? C33 C34 C35 121.3(8) . . ? C36 C35 C34 118.6(8) . . ? C35 C36 C37 120.4(9) . . ? C38 C37 C36 120.3(8) . . ? C37 C38 C33 119.9(8) . . ? C40 C39 P3 107.0(6) . . ? C39 C40 P4 110.4(6) . . ? C41 P4 C47 105.3(4) . . ? C41 P4 C40 105.5(4) . . ? C47 P4 C40 107.6(4) . . ? C41 P4 Pt1 114.7(3) . . ? C47 P4 Pt1 115.9(3) . . ? C40 P4 Pt1 107.3(3) . . ? C42 C41 C46 118.5(8) . . ? C42 C41 P4 120.0(7) . . ? C46 C41 P4 121.4(7) . . ? C41 C42 C43 121.4(10) . . ? C42 C43 C44 120.1(10) . . ? C45 C44 C43 119.2(9) . . ? C44 C45 C46 120.6(9) . . ? C45 C46 C41 120.2(9) . . ? C52 C47 C48 116.1(9) . . ? C52 C47 P4 124.8(8) . . ? C48 C47 P4 119.1(7) . . ? C49 C48 C47 121.4(10) . . ? C48 C49 C50 119.9(11) . . ? C51 C50 C49 119.5(10) . . ? C52 C51 C50 118.5(10) . . ? C51 C52 C47 124.4(11) . . ? F2 P5 F2 179.6(5) . 2_665 ? F2 P5 F3 90.2(3) . . ? F2 P5 F3 90.2(3) 2_665 . ? F2 P5 F1 88.7(3) . 2_665 ? F2 P5 F1 91.2(3) 2_665 2_665 ? F3 P5 F1 90.9(3) . 2_665 ? F2 P5 F1 91.2(3) . . ? F2 P5 F1 88.7(3) 2_665 . ? F3 P5 F1 90.9(3) . . ? F1 P5 F1 178.2(5) 2_665 . ? F2 P5 F4 89.8(3) . . ? F2 P5 F4 89.8(3) 2_665 . ? F3 P5 F4 180.000(3) . . ? F1 P5 F4 89.1(3) 2_665 . ? F1 P5 F4 89.1(3) . . ? Cl1 Hg2 Cl1 122.9(4) 2_665 . ? Cl1 Hg2 Cl2 114.9(3) 2_665 2_665 ? Cl1 Hg2 Cl2 99.1(3) . 2_665 ? Cl1 Hg2 Cl2 99.1(3) 2_665 . ? Cl1 Hg2 Cl2 114.9(3) . . ? Cl2 Hg2 Cl2 105.5(4) 2_665 . ? _refine_diff_density_max 4.007 _refine_diff_density_min -4.721 _refine_diff_density_rms 0.287