# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2001 # CCDC Number: 186/2276 data_042 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H66 Cl F6 P5 Pt2 Se2 Sn' _chemical_formula_weight 1926.36 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.2150(3) _cell_length_b 19.524 _cell_length_c 18.0565(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.88 _cell_angle_gamma 90.00 _cell_volume 7122.52(16) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.796 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3720 _exptl_absorpt_coefficient_mu 5.496 _exptl_absorpt_correction_type 'Sadabs (Sheldick 1996)' _exptl_absorpt_correction_T_min 0.6163 _exptl_absorpt_correction_T_max 0.4517 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34409 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 26.37 _reflns_number_total 13100 _reflns_number_gt 11305 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0179P)^2^+4.3518P] 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 0.000079(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 13100 _refine_ls_number_parameters 822 _refine_ls_number_restraints 84 _refine_ls_R_factor_all 0.0488 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0586 _refine_ls_wR_factor_gt 0.0553 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.001 _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 0.337358(8) 0.441449(8) 0.245207(9) 0.01841(5) Uani 1 1 d . . . Pt2 Pt 0.166990(8) 0.448652(9) 0.260064(9) 0.01920(5) Uani 1 1 d . . . Sn1 Sn 0.261336(15) 0.292634(16) 0.260485(18) 0.02794(8) Uani 1 1 d . . . Se1 Se 0.25818(2) 0.41282(2) 0.34432(2) 0.02173(10) Uani 1 1 d . . . Se2 Se 0.24218(2) 0.39644(2) 0.16931(2) 0.02259(10) Uani 1 1 d . . . Cl1 Cl 0.27335(9) 0.21889(8) 0.14932(9) 0.0716(5) Uani 1 1 d . . . P1 P 0.39995(5) 0.45686(6) 0.14279(6) 0.0232(3) Uani 1 1 d . . . P2 P 0.40881(5) 0.48478(6) 0.33692(6) 0.0228(3) Uani 1 1 d . . . P3 P 0.09314(6) 0.47731(6) 0.16452(7) 0.0251(3) Uani 1 1 d . . . P4 P 0.10590(6) 0.48346(6) 0.35792(6) 0.0236(3) Uani 1 1 d . . . C1 C 0.3504(2) 0.2549(2) 0.3130(3) 0.0380(13) Uani 1 1 d . . . H1A1 H 0.3851 0.2548 0.2781 0.057 Uiso 1 1 calc R . . H1B1 H 0.3433 0.2092 0.3305 0.057 Uiso 1 1 calc R . . H1C1 H 0.3627 0.2840 0.3541 0.057 Uiso 1 1 calc R . . C2 C 0.1756(2) 0.2400(3) 0.2972(3) 0.0506(16) Uani 1 1 d . . . H2A1 H 0.1369 0.2583 0.2722 0.076 Uiso 1 1 calc R . . H2B1 H 0.1722 0.2461 0.3497 0.076 Uiso 1 1 calc R . . H2C1 H 0.1794 0.1921 0.2861 0.076 Uiso 1 1 calc R . . C1A C 0.4377(2) 0.5416(2) 0.1395(2) 0.0253(10) Uani 1 1 d . . . C2A C 0.3965(2) 0.5976(3) 0.1543(3) 0.0361(12) Uani 1 1 d . . . H2A H 0.3523 0.5901 0.1648 0.043 Uiso 1 1 calc R . . C3A C 0.4210(3) 0.6634(3) 0.1533(3) 0.0439(14) Uani 1 1 d . . . H3A H 0.3933 0.7003 0.1623 0.053 Uiso 1 1 calc R . . C4A C 0.4870(3) 0.6745(3) 0.1388(3) 0.0503(16) Uani 1 1 d . . . H4A H 0.5038 0.7189 0.1389 0.060 Uiso 1 1 calc R . . C5A C 0.5280(3) 0.6197(3) 0.1241(3) 0.0406(14) Uani 1 1 d . . . H5A H 0.5722 0.6274 0.1141 0.049 Uiso 1 1 calc R . . C6A C 0.5035(2) 0.5537(3) 0.1244(2) 0.0308(11) Uani 1 1 d . . . H6A H 0.5314 0.5172 0.1143 0.037 Uiso 1 1 calc R . . C1B C 0.4643(2) 0.3919(2) 0.1347(2) 0.0249(10) Uani 1 1 d . . . C2B C 0.5034(2) 0.3893(3) 0.0724(3) 0.0338(12) Uani 1 1 d . . . H2B H 0.4969 0.4211 0.0344 0.041 Uiso 1 1 calc R . . C3B C 0.5518(2) 0.3395(3) 0.0672(3) 0.0415(13) Uani 1 1 d . . . H3B H 0.5782 0.3384 0.0259 0.050 Uiso 1 1 calc R . . C4B C 0.5614(2) 0.2916(3) 0.1226(3) 0.0430(14) Uani 1 1 d . . . H4B H 0.5944 0.2587 0.1190 0.052 Uiso 1 1 calc R . . C5B C 0.5218(2) 0.2925(3) 0.1837(3) 0.0395(13) Uani 1 1 d . . . H5B H 0.5274 0.2597 0.2208 0.047 Uiso 1 1 calc R . . C6B C 0.4733(2) 0.3429(2) 0.1894(3) 0.0295(11) Uani 1 1 d . . . H6B H 0.4467 0.3435 0.2304 0.035 Uiso 1 1 calc R . . C1C C 0.3561(2) 0.4482(3) 0.0534(2) 0.0301(11) Uani 1 1 d . . . C2C C 0.3351(2) 0.3831(3) 0.0301(3) 0.0373(13) Uani 1 1 d . . . H2C H 0.3459 0.3452 0.0593 0.045 Uiso 1 1 calc R . . C3C C 0.2986(3) 0.3739(4) -0.0360(3) 0.0550(17) Uani 1 1 d . . . H3C H 0.2841 0.3305 -0.0501 0.066 Uiso 1 1 calc R . . C4C C 0.2841(3) 0.4299(4) -0.0801(3) 0.070(2) Uani 1 1 d . . . H4C H 0.2601 0.4239 -0.1244 0.084 Uiso 1 1 calc R . . C5C C 0.3049(3) 0.4950(4) -0.0594(3) 0.067(2) Uani 1 1 d . . . H5C H 0.2953 0.5323 -0.0898 0.081 Uiso 1 1 calc R . . C6C C 0.3402(3) 0.5040(3) 0.0073(3) 0.0494(15) Uani 1 1 d . . . H6C H 0.3535 0.5478 0.0216 0.059 Uiso 1 1 calc R . . C1D C 0.4904(2) 0.5192(2) 0.3151(2) 0.0239(10) Uani 1 1 d . . . C2D C 0.5406(2) 0.4767(3) 0.2877(3) 0.0321(11) Uani 1 1 d . . . H2D H 0.5318 0.4307 0.2787 0.039 Uiso 1 1 calc R . . C3D C 0.6031(2) 0.5029(3) 0.2741(3) 0.0414(13) Uani 1 1 d . . . H3D H 0.6360 0.4742 0.2572 0.050 Uiso 1 1 calc R . . C4D C 0.6162(2) 0.5714(3) 0.2855(3) 0.0411(13) Uani 1 1 d . . . H4D H 0.6580 0.5889 0.2767 0.049 Uiso 1 1 calc R . . C5D C 0.5673(2) 0.6138(3) 0.3101(3) 0.0376(13) Uani 1 1 d . . . H5D H 0.5759 0.6602 0.3166 0.045 Uiso 1 1 calc R . . C6D C 0.5048(2) 0.5881(2) 0.3255(2) 0.0304(11) Uani 1 1 d . . . H6D H 0.4725 0.6173 0.3429 0.036 Uiso 1 1 calc R . . C1E C 0.4235(2) 0.4211(2) 0.4111(2) 0.0271(11) Uani 1 1 d . . . C2E C 0.4776(2) 0.3761(2) 0.4123(3) 0.0350(12) Uani 1 1 d . . . H2E H 0.5107 0.3812 0.3781 0.042 Uiso 1 1 calc R . . C3E C 0.4817(3) 0.3237(3) 0.4648(3) 0.0421(14) Uani 1 1 d . . . H3E H 0.5185 0.2950 0.4663 0.051 Uiso 1 1 calc R . . C4E C 0.4328(3) 0.3138(3) 0.5141(3) 0.0487(15) Uani 1 1 d . . . H4E H 0.4351 0.2771 0.5470 0.058 Uiso 1 1 calc R . . C5E C 0.3802(3) 0.3582(3) 0.5147(3) 0.0478(15) Uani 1 1 d . . . H5E H 0.3473 0.3522 0.5489 0.057 Uiso 1 1 calc R . . C6E C 0.3757(2) 0.4123(3) 0.4642(2) 0.0350(12) Uani 1 1 d . . . H6E H 0.3405 0.4429 0.4661 0.042 Uiso 1 1 calc R . . C1F C 0.3684(2) 0.5565(2) 0.3833(3) 0.0278(11) Uani 1 1 d . . . C2F C 0.3855(2) 0.5742(3) 0.4563(3) 0.0387(13) Uani 1 1 d . . . H2F H 0.4180 0.5495 0.4824 0.046 Uiso 1 1 calc R . . C3F C 0.3541(3) 0.6287(3) 0.4900(3) 0.0479(15) Uani 1 1 d . . . H3F H 0.3645 0.6392 0.5393 0.058 Uiso 1 1 calc R . . C4F C 0.3079(3) 0.6670(3) 0.4512(3) 0.0490(15) Uani 1 1 d . . . H4FA H 0.2873 0.7034 0.4744 0.059 Uiso 1 1 calc R . . C5F C 0.2916(3) 0.6522(3) 0.3779(3) 0.0431(14) Uani 1 1 d . . . H5F H 0.2612 0.6791 0.3513 0.052 Uiso 1 1 calc R . . C6F C 0.3217(2) 0.5961(2) 0.3446(3) 0.0347(12) Uani 1 1 d . . . H6F H 0.3103 0.5852 0.2957 0.042 Uiso 1 1 calc R . . C1G C 0.1166(2) 0.5545(2) 0.1154(3) 0.0313(11) Uani 1 1 d . . . C2G C 0.1800(2) 0.5815(3) 0.1249(3) 0.0401(13) Uani 1 1 d . . . H2G H 0.2106 0.5595 0.1562 0.048 Uiso 1 1 calc R . . C3G C 0.1981(3) 0.6411(3) 0.0884(3) 0.0580(17) Uani 1 1 d . . . H3G H 0.2406 0.6588 0.0952 0.070 Uiso 1 1 calc R . . C4G C 0.1522(3) 0.6741(3) 0.0413(4) 0.0663(19) Uani 1 1 d . . . H4G H 0.1639 0.7142 0.0171 0.080 Uiso 1 1 calc R . . C5G C 0.0900(3) 0.6479(3) 0.0308(3) 0.0600(18) Uani 1 1 d . . . H5G H 0.0596 0.6698 -0.0009 0.072 Uiso 1 1 calc R . . C6G C 0.0722(3) 0.5884(3) 0.0674(3) 0.0474(15) Uani 1 1 d . . . H6G H 0.0297 0.5708 0.0597 0.057 Uiso 1 1 calc R . . C1H C 0.0935(2) 0.4081(3) 0.0957(3) 0.0297(11) Uani 1 1 d . . . C2H C 0.0881(2) 0.3413(3) 0.1206(3) 0.0364(12) Uani 1 1 d . . . H2H H 0.0817 0.3332 0.1706 0.044 Uiso 1 1 calc R . . C3H C 0.0921(3) 0.2866(3) 0.0728(3) 0.0481(15) Uani 1 1 d . . . H3H H 0.0885 0.2420 0.0902 0.058 Uiso 1 1 calc R . . C4H C 0.1016(3) 0.2991(3) -0.0022(4) 0.0578(17) Uani 1 1 d . . . H4H H 0.1045 0.2625 -0.0349 0.069 Uiso 1 1 calc R . . C5H C 0.1068(3) 0.3643(3) -0.0281(3) 0.0519(16) Uani 1 1 d . . . H5H H 0.1129 0.3718 -0.0782 0.062 Uiso 1 1 calc R . . C6H C 0.1029(2) 0.4199(3) 0.0201(3) 0.0396(13) Uani 1 1 d . . . H6H H 0.1066 0.4644 0.0023 0.048 Uiso 1 1 calc R . . C1I C 0.0048(2) 0.4911(3) 0.1822(2) 0.0295(11) Uani 1 1 d . . . C2I C -0.0415(2) 0.4384(3) 0.1724(3) 0.0413(13) Uani 1 1 d . . . H2I H -0.0281 0.3963 0.1540 0.050 Uiso 1 1 calc R . . C3I C -0.1071(3) 0.4482(4) 0.1898(3) 0.0570(17) Uani 1 1 d . . . H3I H -0.1373 0.4126 0.1829 0.068 Uiso 1 1 calc R . . C4I C -0.1278(3) 0.5090(4) 0.2169(3) 0.063(2) Uani 1 1 d . . . H4I H -0.1719 0.5151 0.2285 0.075 Uiso 1 1 calc R . . C5I C -0.0826(3) 0.5624(3) 0.2272(3) 0.0560(18) Uani 1 1 d . . . H5I H -0.0967 0.6041 0.2461 0.067 Uiso 1 1 calc R . . C6I C -0.0166(3) 0.5538(3) 0.2094(3) 0.0424(14) Uani 1 1 d . . . H6I H 0.0132 0.5898 0.2158 0.051 Uiso 1 1 calc R . . C1J C 0.0305(2) 0.4319(2) 0.3594(2) 0.0279(11) Uani 1 1 d . . . C2J C 0.0383(2) 0.3625(3) 0.3434(3) 0.0395(13) Uani 1 1 d . . . H2J H 0.0798 0.3463 0.3311 0.047 Uiso 1 1 calc R . . C3J C -0.0140(3) 0.3172(3) 0.3453(3) 0.0499(15) Uani 1 1 d . . . H3J H -0.0078 0.2709 0.3354 0.060 Uiso 1 1 calc R . . C4J C -0.0763(3) 0.3419(3) 0.3624(3) 0.0548(17) Uani 1 1 d . . . H4J H -0.1119 0.3119 0.3641 0.066 Uiso 1 1 calc R . . C5J C -0.0853(2) 0.4096(3) 0.3765(3) 0.0507(16) Uani 1 1 d . . . H5J H -0.1273 0.4256 0.3867 0.061 Uiso 1 1 calc R . . C6J C -0.0324(2) 0.4551(3) 0.3759(3) 0.0357(12) Uani 1 1 d . . . H6J H -0.0391 0.5011 0.3867 0.043 Uiso 1 1 calc R . . C1K C 0.0879(2) 0.5748(2) 0.3622(3) 0.0279(11) Uani 1 1 d . . . C2K C 0.1151(2) 0.6192(3) 0.3107(3) 0.0350(12) Uani 1 1 d . . . H2K H 0.1393 0.6013 0.2723 0.042 Uiso 1 1 calc R . . C3K C 0.1066(3) 0.6894(3) 0.3159(3) 0.0472(15) Uani 1 1 d . . . H3K H 0.1246 0.7185 0.2811 0.057 Uiso 1 1 calc R . . C4K C 0.0710(3) 0.7156(3) 0.3732(3) 0.0564(17) Uani 1 1 d . . . H4K H 0.0648 0.7626 0.3767 0.068 Uiso 1 1 calc R . . C5K C 0.0445(3) 0.6731(3) 0.4253(3) 0.0520(16) Uani 1 1 d . . . H5K H 0.0207 0.6916 0.4638 0.062 Uiso 1 1 calc R . . C6K C 0.0532(3) 0.6026(3) 0.4206(3) 0.0411(13) Uani 1 1 d . . . H6K H 0.0359 0.5740 0.4563 0.049 Uiso 1 1 calc R . . C1L C 0.1448(2) 0.4701(2) 0.4499(2) 0.0255(10) Uani 1 1 d . . . C2L C 0.1939(2) 0.5151(3) 0.4749(3) 0.0332(12) Uani 1 1 d . . . H2L H 0.2046 0.5526 0.4460 0.040 Uiso 1 1 calc R . . C3L C 0.2271(2) 0.5047(3) 0.5424(3) 0.0368(12) Uani 1 1 d . . . H3L H 0.2593 0.5357 0.5586 0.044 Uiso 1 1 calc R . . C4L C 0.2128(3) 0.4491(3) 0.5854(3) 0.0500(15) Uani 1 1 d . . . H4L H 0.2359 0.4417 0.6301 0.060 Uiso 1 1 calc R . . C5L C 0.1632(3) 0.4038(3) 0.5614(3) 0.0547(16) Uani 1 1 d . . . H5L H 0.1527 0.3666 0.5909 0.066 Uiso 1 1 calc R . . C6L C 0.1297(3) 0.4136(3) 0.4945(3) 0.0394(13) Uani 1 1 d . . . H6L H 0.0971 0.3827 0.4788 0.047 Uiso 1 1 calc R . . P5 P 0.27662(7) 0.82485(8) 0.21532(9) 0.0514(4) Uani 1 1 d D . . F1 F 0.2970(2) 0.7481(2) 0.2311(3) 0.1220(18) Uani 1 1 d D . . F2 F 0.2507(2) 0.8059(3) 0.1344(2) 0.1195(18) Uani 1 1 d D . . F3 F 0.25597(19) 0.90122(19) 0.1994(3) 0.1015(15) Uani 1 1 d D . . F4 F 0.3020(2) 0.8460(3) 0.2948(2) 0.1141(17) Uani 1 1 d D . . F5 F 0.34792(16) 0.83989(19) 0.1843(2) 0.0800(12) Uani 1 1 d D . . F6 F 0.20535(16) 0.8100(2) 0.2458(2) 0.0923(14) Uani 1 1 d 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 0.01746(9) 0.02024(10) 0.01756(9) -0.00090(7) 0.00102(7) -0.00051(7) Pt2 0.01820(9) 0.02019(10) 0.01926(9) -0.00052(7) 0.00147(7) 0.00130(7) Sn1 0.02632(18) 0.02158(18) 0.03592(19) -0.00231(14) 0.00067(14) 0.00182(13) Se1 0.0201(2) 0.0269(3) 0.0182(2) 0.00022(19) 0.00190(18) 0.00201(18) Se2 0.0188(2) 0.0297(3) 0.0194(2) -0.00530(19) 0.00171(18) -0.00176(18) Cl1 0.0975(13) 0.0531(11) 0.0626(10) -0.0312(8) -0.0198(9) 0.0337(9) P1 0.0212(6) 0.0284(7) 0.0200(6) 0.0013(5) 0.0020(5) -0.0026(5) P2 0.0217(6) 0.0252(7) 0.0215(6) -0.0021(5) -0.0006(5) -0.0006(5) P3 0.0224(6) 0.0281(7) 0.0245(6) 0.0033(5) -0.0023(5) 0.0008(5) P4 0.0240(6) 0.0225(7) 0.0244(6) 0.0000(5) 0.0032(5) 0.0046(5) C1 0.035(3) 0.028(3) 0.050(3) 0.003(2) -0.004(3) 0.008(2) C2 0.036(3) 0.031(3) 0.085(5) 0.012(3) 0.012(3) -0.003(2) C1A 0.030(2) 0.027(3) 0.020(2) 0.0029(19) -0.001(2) -0.006(2) C2A 0.034(3) 0.035(3) 0.039(3) 0.005(2) 0.002(2) 0.002(2) C3A 0.052(4) 0.034(3) 0.045(3) 0.007(3) -0.008(3) 0.003(3) C4A 0.070(4) 0.040(4) 0.039(3) 0.011(3) -0.015(3) -0.024(3) C5A 0.041(3) 0.053(4) 0.027(3) 0.003(3) 0.001(2) -0.022(3) C6A 0.032(3) 0.040(3) 0.021(2) -0.002(2) 0.004(2) -0.005(2) C1B 0.021(2) 0.031(3) 0.023(2) -0.008(2) 0.0015(19) -0.0014(19) C2B 0.037(3) 0.040(3) 0.024(3) 0.000(2) 0.001(2) -0.001(2) C3B 0.034(3) 0.050(4) 0.041(3) -0.011(3) 0.010(2) -0.003(3) C4B 0.032(3) 0.039(3) 0.057(4) -0.014(3) -0.004(3) 0.010(2) C5B 0.043(3) 0.032(3) 0.043(3) 0.001(2) -0.005(3) 0.007(2) C6B 0.033(3) 0.031(3) 0.024(3) -0.002(2) 0.003(2) -0.002(2) C1C 0.023(2) 0.046(3) 0.021(2) 0.003(2) 0.004(2) -0.004(2) C2C 0.028(3) 0.051(4) 0.033(3) -0.014(2) 0.004(2) -0.005(2) C3C 0.037(3) 0.090(5) 0.038(3) -0.023(3) 0.002(3) -0.008(3) C4C 0.047(4) 0.126(7) 0.037(4) -0.021(4) -0.012(3) 0.004(4) C5C 0.066(4) 0.097(6) 0.037(4) 0.014(4) -0.016(3) 0.008(4) C6C 0.049(3) 0.064(4) 0.035(3) 0.009(3) -0.007(3) 0.001(3) C1D 0.023(2) 0.030(3) 0.019(2) -0.004(2) -0.0023(19) -0.003(2) C2D 0.028(3) 0.029(3) 0.039(3) 0.001(2) -0.003(2) -0.003(2) C3D 0.024(3) 0.054(4) 0.046(3) -0.001(3) 0.002(2) 0.007(2) C4D 0.024(3) 0.055(4) 0.044(3) 0.003(3) 0.000(2) -0.012(2) C5D 0.044(3) 0.032(3) 0.036(3) 0.004(2) -0.004(2) -0.013(2) C6D 0.032(3) 0.032(3) 0.027(3) -0.005(2) 0.000(2) -0.003(2) C1E 0.027(2) 0.030(3) 0.024(2) -0.005(2) -0.006(2) -0.003(2) C2E 0.039(3) 0.030(3) 0.035(3) -0.002(2) -0.010(2) 0.000(2) C3E 0.053(3) 0.030(3) 0.042(3) -0.003(3) -0.014(3) 0.005(3) C4E 0.066(4) 0.044(4) 0.035(3) 0.012(3) -0.018(3) -0.007(3) C5E 0.044(3) 0.071(4) 0.028(3) 0.017(3) -0.005(3) -0.010(3) C6E 0.028(3) 0.050(4) 0.026(3) 0.004(2) -0.006(2) -0.004(2) C1F 0.025(2) 0.027(3) 0.032(3) -0.008(2) 0.009(2) -0.005(2) C2F 0.036(3) 0.041(3) 0.039(3) -0.011(2) 0.001(2) -0.006(2) C3F 0.050(4) 0.048(4) 0.046(3) -0.021(3) 0.012(3) -0.013(3) C4F 0.047(3) 0.034(3) 0.067(4) -0.019(3) 0.025(3) -0.006(3) C5F 0.040(3) 0.024(3) 0.066(4) -0.001(3) 0.014(3) 0.001(2) C6F 0.036(3) 0.032(3) 0.036(3) 0.002(2) 0.008(2) -0.002(2) C1G 0.033(3) 0.032(3) 0.029(3) 0.007(2) 0.003(2) 0.005(2) C2G 0.040(3) 0.039(3) 0.042(3) 0.008(3) 0.000(3) -0.006(2) C3G 0.055(4) 0.055(4) 0.065(4) 0.017(3) 0.002(3) -0.016(3) C4G 0.069(5) 0.046(4) 0.084(5) 0.032(4) 0.007(4) 0.000(3) C5G 0.059(4) 0.054(4) 0.067(4) 0.036(3) -0.001(3) 0.009(3) C6G 0.039(3) 0.054(4) 0.048(3) 0.019(3) -0.005(3) 0.003(3) C1H 0.019(2) 0.039(3) 0.030(3) -0.004(2) -0.008(2) -0.002(2) C2H 0.039(3) 0.032(3) 0.038(3) -0.002(2) -0.007(2) -0.005(2) C3H 0.047(3) 0.036(3) 0.061(4) -0.008(3) -0.011(3) -0.006(3) C4H 0.056(4) 0.055(4) 0.061(4) -0.029(3) -0.007(3) 0.000(3) C5H 0.047(4) 0.078(5) 0.030(3) -0.011(3) 0.002(3) 0.004(3) C6H 0.034(3) 0.054(4) 0.031(3) -0.004(3) -0.004(2) 0.004(2) C1I 0.022(2) 0.041(3) 0.025(3) 0.011(2) -0.003(2) 0.002(2) C2I 0.027(3) 0.055(4) 0.042(3) 0.005(3) 0.002(2) 0.000(2) C3I 0.024(3) 0.086(5) 0.061(4) 0.011(4) 0.000(3) -0.008(3) C4I 0.028(3) 0.105(6) 0.056(4) 0.024(4) 0.005(3) 0.021(4) C5I 0.056(4) 0.073(5) 0.040(3) 0.015(3) 0.007(3) 0.039(4) C6I 0.036(3) 0.049(4) 0.042(3) 0.013(3) -0.002(2) 0.017(3) C1J 0.025(2) 0.035(3) 0.023(2) 0.002(2) 0.003(2) 0.003(2) C2J 0.033(3) 0.039(3) 0.047(3) -0.005(3) 0.009(2) 0.001(2) C3J 0.049(4) 0.047(4) 0.054(4) 0.000(3) 0.001(3) -0.017(3) C4J 0.035(3) 0.076(5) 0.053(4) 0.009(3) -0.001(3) -0.021(3) C5J 0.022(3) 0.080(5) 0.050(4) 0.005(3) 0.007(3) 0.000(3) C6J 0.032(3) 0.047(3) 0.028(3) 0.002(2) 0.006(2) 0.010(2) C1K 0.032(3) 0.023(3) 0.028(3) -0.004(2) -0.002(2) 0.006(2) C2K 0.039(3) 0.031(3) 0.035(3) -0.004(2) 0.004(2) 0.004(2) C3K 0.064(4) 0.029(3) 0.049(4) 0.004(3) -0.002(3) -0.001(3) C4K 0.079(4) 0.030(3) 0.059(4) -0.010(3) -0.008(4) 0.015(3) C5K 0.071(4) 0.042(4) 0.044(3) -0.010(3) 0.008(3) 0.028(3) C6K 0.047(3) 0.041(3) 0.036(3) 0.000(2) 0.007(3) 0.015(3) C1L 0.024(2) 0.031(3) 0.021(2) -0.005(2) 0.0050(19) 0.008(2) C2L 0.038(3) 0.034(3) 0.028(3) 0.001(2) 0.007(2) -0.005(2) C3L 0.028(3) 0.046(3) 0.037(3) -0.008(3) 0.000(2) 0.000(2) C4L 0.052(4) 0.061(4) 0.037(3) 0.009(3) -0.008(3) 0.008(3) C5L 0.066(4) 0.046(4) 0.052(4) 0.027(3) -0.010(3) -0.010(3) C6L 0.043(3) 0.032(3) 0.042(3) 0.006(2) -0.008(3) 0.000(2) P5 0.0423(9) 0.0509(10) 0.0605(10) 0.0171(8) -0.0070(8) -0.0018(7) F1 0.134(4) 0.069(3) 0.167(5) 0.050(3) 0.058(4) 0.037(3) F2 0.129(4) 0.159(5) 0.070(3) -0.007(3) -0.013(3) -0.060(3) F3 0.076(3) 0.067(3) 0.161(4) 0.041(3) -0.003(3) 0.006(2) F4 0.093(3) 0.186(5) 0.063(3) -0.015(3) -0.013(2) 0.004(3) F5 0.055(2) 0.089(3) 0.097(3) 0.012(2) 0.016(2) -0.007(2) F6 0.049(2) 0.105(3) 0.123(4) 0.035(3) 0.010(2) -0.011(2) _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 2.2945(12) . ? Pt1 P2 2.3211(11) . ? Pt1 Se2 2.4858(4) . ? Pt1 Se1 2.5030(5) . ? Pt2 P4 2.2918(12) . ? Pt2 P3 2.3128(11) . ? Pt2 Se1 2.4532(4) . ? Pt2 Se2 2.4896(5) . ? Sn1 C2 2.137(5) . ? Sn1 C1 2.138(4) . ? Sn1 Cl1 2.4885(14) . ? Sn1 Se2 2.6316(6) . ? Sn1 Se1 2.7943(5) . ? P1 C1A 1.823(4) . ? P1 C1C 1.824(4) . ? P1 C1B 1.826(5) . ? P2 C1D 1.836(4) . ? P2 C1F 1.837(5) . ? P2 C1E 1.844(5) . ? P3 C1G 1.820(5) . ? P3 C1H 1.836(5) . ? P3 C1I 1.845(5) . ? P4 C1K 1.823(5) . ? P4 C1J 1.826(5) . ? P4 C1L 1.834(4) . ? C1A C6A 1.387(6) . ? C1A C2A 1.406(6) . ? C2A C3A 1.377(7) . ? C3A C4A 1.386(7) . ? C4A C5A 1.384(8) . ? C5A C6A 1.380(7) . ? C1B C6B 1.383(6) . ? C1B C2B 1.397(6) . ? C2B C3B 1.385(7) . ? C3B C4B 1.379(7) . ? C4B C5B 1.385(7) . ? C5B C6B 1.395(6) . ? C1C C2C 1.400(6) . ? C1C C6C 1.400(7) . ? C2C C3C 1.394(7) . ? C3C C4C 1.378(9) . ? C4C C5C 1.386(9) . ? C5C C6C 1.391(7) . ? C1D C6D 1.387(6) . ? C1D C2D 1.411(6) . ? C2D C3D 1.393(6) . ? C3D C4D 1.377(7) . ? C4D C5D 1.374(7) . ? C5D C6D 1.396(6) . ? C1E C6E 1.395(6) . ? C1E C2E 1.403(6) . ? C2E C3E 1.396(7) . ? C3E C4E 1.366(7) . ? C4E C5E 1.373(8) . ? C5E C6E 1.397(7) . ? C1F C6F 1.392(6) . ? C1F C2F 1.394(6) . ? C2F C3F 1.391(7) . ? C3F C4F 1.372(8) . ? C4F C5F 1.384(7) . ? C5F C6F 1.398(7) . ? C1G C2G 1.390(6) . ? C1G C6G 1.395(6) . ? C2G C3G 1.393(7) . ? C3G C4G 1.395(8) . ? C4G C5G 1.365(8) . ? C5G C6G 1.390(7) . ? C1H C2H 1.387(6) . ? C1H C6H 1.403(6) . ? C2H C3H 1.377(7) . ? C3H C4H 1.396(8) . ? C4H C5H 1.360(8) . ? C5H C6H 1.395(7) . ? C1I C6I 1.392(7) . ? C1I C2I 1.398(7) . ? C2I C3I 1.387(7) . ? C3I C4I 1.356(8) . ? C4I C5I 1.395(9) . ? C5I C6I 1.394(7) . ? C1J C6J 1.392(6) . ? C1J C2J 1.397(6) . ? C2J C3J 1.380(7) . ? C3J C4J 1.391(8) . ? C4J C5J 1.360(8) . ? C5J C6J 1.390(7) . ? C1K C2K 1.396(6) . ? C1K C6K 1.396(6) . ? C2K C3K 1.386(7) . ? C3K C4K 1.377(7) . ? C4K C5K 1.377(8) . ? C5K C6K 1.390(7) . ? C1L C2L 1.389(6) . ? C1L C6L 1.406(6) . ? C2L C3L 1.386(6) . ? C3L C4L 1.371(7) . ? C4L C5L 1.395(7) . ? C5L C6L 1.380(7) . ? P5 F4 1.564(4) . ? P5 F3 1.572(4) . ? P5 F1 1.578(4) . ? P5 F2 1.580(4) . ? P5 F6 1.586(4) . ? P5 F5 1.591(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 100.40(4) . . ? P1 Pt1 Se2 92.25(3) . . ? P2 Pt1 Se2 167.03(3) . . ? P1 Pt1 Se1 171.11(3) . . ? P2 Pt1 Se1 88.21(3) . . ? Se2 Pt1 Se1 79.264(15) . . ? P4 Pt2 P3 98.77(4) . . ? P4 Pt2 Se1 91.11(3) . . ? P3 Pt2 Se1 170.10(3) . . ? P4 Pt2 Se2 170.05(3) . . ? P3 Pt2 Se2 90.07(3) . . ? Se1 Pt2 Se2 80.147(15) . . ? C2 Sn1 C1 112.1(2) . . ? C2 Sn1 Cl1 94.22(17) . . ? C1 Sn1 Cl1 93.21(14) . . ? C2 Sn1 Se2 117.36(15) . . ? C1 Sn1 Se2 130.34(14) . . ? Cl1 Sn1 Se2 87.55(4) . . ? C2 Sn1 Se1 101.67(16) . . ? C1 Sn1 Se1 94.73(14) . . ? Cl1 Sn1 Se1 158.03(5) . . ? Se2 Sn1 Se1 71.743(15) . . ? Pt2 Se1 Pt1 88.740(15) . . ? Pt2 Se1 Sn1 86.187(15) . . ? Pt1 Se1 Sn1 76.918(14) . . ? Pt1 Se2 Pt2 88.315(15) . . ? Pt1 Se2 Sn1 80.330(14) . . ? Pt2 Se2 Sn1 89.088(16) . . ? C1A P1 C1C 104.3(2) . . ? C1A P1 C1B 109.1(2) . . ? C1C P1 C1B 101.1(2) . . ? C1A P1 Pt1 112.82(15) . . ? C1C P1 Pt1 115.87(15) . . ? C1B P1 Pt1 112.75(15) . . ? C1D P2 C1F 103.6(2) . . ? C1D P2 C1E 106.2(2) . . ? C1F P2 C1E 104.2(2) . . ? C1D P2 Pt1 121.50(14) . . ? C1F P2 Pt1 109.12(15) . . ? C1E P2 Pt1 110.72(14) . . ? C1G P3 C1H 105.8(2) . . ? C1G P3 C1I 103.5(2) . . ? C1H P3 C1I 104.5(2) . . ? C1G P3 Pt2 113.05(15) . . ? C1H P3 Pt2 108.10(15) . . ? C1I P3 Pt2 120.75(15) . . ? C1K P4 C1J 111.8(2) . . ? C1K P4 C1L 100.5(2) . . ? C1J P4 C1L 104.0(2) . . ? C1K P4 Pt2 115.84(16) . . ? C1J P4 Pt2 108.57(15) . . ? C1L P4 Pt2 115.49(14) . . ? C6A C1A C2A 118.8(4) . . ? C6A C1A P1 124.5(4) . . ? C2A C1A P1 116.6(4) . . ? C3A C2A C1A 120.5(5) . . ? C2A C3A C4A 119.8(5) . . ? C5A C4A C3A 120.1(5) . . ? C6A C5A C4A 120.3(5) . . ? C5A C6A C1A 120.4(5) . . ? C6B C1B C2B 119.0(4) . . ? C6B C1B P1 120.1(3) . . ? C2B C1B P1 120.9(4) . . ? C3B C2B C1B 120.0(5) . . ? C4B C3B C2B 120.7(5) . . ? C3B C4B C5B 119.9(5) . . ? C4B C5B C6B 119.5(5) . . ? C1B C6B C5B 120.8(5) . . ? C2C C1C C6C 117.8(5) . . ? C2C C1C P1 118.9(4) . . ? C6C C1C P1 123.3(4) . . ? C3C C2C C1C 121.4(5) . . ? C4C C3C C2C 119.3(6) . . ? C3C C4C C5C 121.0(6) . . ? C4C C5C C6C 119.5(6) . . ? C5C C6C C1C 121.1(6) . . ? C6D C1D C2D 117.9(4) . . ? C6D C1D P2 120.7(3) . . ? C2D C1D P2 121.4(4) . . ? C3D C2D C1D 120.9(5) . . ? C4D C3D C2D 120.1(5) . . ? C5D C4D C3D 119.8(5) . . ? C4D C5D C6D 120.9(5) . . ? C1D C6D C5D 120.6(5) . . ? C6E C1E C2E 118.0(4) . . ? C6E C1E P2 119.0(3) . . ? C2E C1E P2 122.7(4) . . ? C3E C2E C1E 119.9(5) . . ? C4E C3E C2E 121.2(5) . . ? C3E C4E C5E 119.6(5) . . ? C4E C5E C6E 120.5(5) . . ? C1E C6E C5E 120.7(5) . . ? C6F C1F C2F 118.7(4) . . ? C6F C1F P2 119.9(4) . . ? C2F C1F P2 121.3(4) . . ? C3F C2F C1F 120.1(5) . . ? C4F C3F C2F 120.5(5) . . ? C3F C4F C5F 120.8(5) . . ? C4F C5F C6F 118.8(5) . . ? C1F C6F C5F 121.1(5) . . ? C2G C1G C6G 118.0(5) . . ? C2G C1G P3 120.5(4) . . ? C6G C1G P3 121.5(4) . . ? C1G C2G C3G 120.9(5) . . ? C2G C3G C4G 119.7(5) . . ? C5G C4G C3G 120.1(6) . . ? C4G C5G C6G 120.0(5) . . ? C5G C6G C1G 121.3(5) . . ? C2H C1H C6H 119.0(5) . . ? C2H C1H P3 118.1(4) . . ? C6H C1H P3 122.8(4) . . ? C3H C2H C1H 121.3(5) . . ? C2H C3H C4H 119.0(5) . . ? C5H C4H C3H 120.8(5) . . ? C4H C5H C6H 120.5(6) . . ? C5H C6H C1H 119.5(5) . . ? C6I C1I C2I 118.5(5) . . ? C6I C1I P3 120.2(4) . . ? C2I C1I P3 121.2(4) . . ? C3I C2I C1I 120.7(5) . . ? C4I C3I C2I 120.8(6) . . ? C3I C4I C5I 119.6(6) . . ? C6I C5I C4I 120.5(6) . . ? C1I C6I C5I 119.9(5) . . ? C6J C1J C2J 118.0(4) . . ? C6J C1J P4 126.4(4) . . ? C2J C1J P4 115.6(3) . . ? C3J C2J C1J 121.7(5) . . ? C2J C3J C4J 118.9(6) . . ? C5J C4J C3J 120.4(5) . . ? C4J C5J C6J 120.8(5) . . ? C5J C6J C1J 120.2(5) . . ? C2K C1K C6K 118.7(5) . . ? C2K C1K P4 119.7(4) . . ? C6K C1K P4 121.2(4) . . ? C3K C2K C1K 121.1(5) . . ? C4K C3K C2K 119.1(5) . . ? C3K C4K C5K 121.0(5) . . ? C4K C5K C6K 120.1(5) . . ? C5K C6K C1K 119.9(5) . . ? C2L C1L C6L 118.5(4) . . ? C2L C1L P4 119.0(4) . . ? C6L C1L P4 122.3(4) . . ? C3L C2L C1L 120.9(5) . . ? C4L C3L C2L 120.5(5) . . ? C3L C4L C5L 119.3(5) . . ? C6L C5L C4L 120.8(5) . . ? C5L C6L C1L 120.0(5) . . ? F4 P5 F3 89.7(3) . . ? F4 P5 F1 90.5(3) . . ? F3 P5 F1 179.7(3) . . ? F4 P5 F2 178.3(3) . . ? F3 P5 F2 88.6(3) . . ? F1 P5 F2 91.2(3) . . ? F4 P5 F6 90.2(2) . . ? F3 P5 F6 89.9(2) . . ? F1 P5 F6 89.9(2) . . ? F2 P5 F6 90.0(2) . . ? F4 P5 F5 90.1(2) . . ? F3 P5 F5 89.9(2) . . ? F1 P5 F5 90.3(2) . . ? F2 P5 F5 89.7(2) . . ? F6 P5 F5 179.6(2) . . ? _diffrn_measured_fraction_theta_max 0.899 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.899 _refine_diff_density_max 0.878 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.107 data_035 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C79.50 H72.50 Cl12.50 F6 P5 Pt2 Se2 Sn' _chemical_formula_weight 2406.64 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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 14.4249(2) _cell_length_b 16.5335(2) _cell_length_c 21.0858(3) _cell_angle_alpha 69.018(1) _cell_angle_beta 84.323(1) _cell_angle_gamma 86.547(1) _cell_volume 4670.7(1) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'multifaceted block, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.711 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2330 _exptl_absorpt_coefficient_mu 4.527 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.6490 _exptl_absorpt_correction_T_max 0.8349 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32947 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 24.71 _reflns_number_total 15617 _reflns_number_gt 13516 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0695P)^2^+35.3238P] 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 15617 _refine_ls_number_parameters 923 _refine_ls_number_restraints 777 _refine_ls_R_factor_all 0.0606 _refine_ls_R_factor_gt 0.0513 _refine_ls_wR_factor_ref 0.1433 _refine_ls_wR_factor_gt 0.1359 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.141 _refine_ls_shift/su_max 0.003 _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 0.11426(2) 0.74790(2) 0.249475(16) 0.02922(10) Uani 1 1 d . . . Pt2 Pt 0.30907(2) 0.61992(2) 0.247387(15) 0.02726(10) Uani 1 1 d . . . Sn1 Sn 0.10517(4) 0.53830(4) 0.23854(3) 0.04115(17) Uani 1 1 d . . . Se1 Se 0.18697(6) 0.68229(6) 0.16674(4) 0.0342(2) Uani 1 1 d . . . Se2 Se 0.16846(6) 0.60732(5) 0.32990(4) 0.03086(19) Uani 1 1 d . . . P1 P 0.07356(17) 0.86847(16) 0.15775(12) 0.0388(5) Uani 1 1 d . . . P2 P 0.04784(16) 0.78984(15) 0.33669(12) 0.0342(5) Uani 1 1 d . . . P3 P 0.39961(15) 0.57607(15) 0.33944(11) 0.0312(5) Uani 1 1 d . . . P4 P 0.42121(15) 0.63382(15) 0.15827(11) 0.0334(5) Uani 1 1 d . . . Cl1 Cl 0.0968(3) 0.5150(3) 0.13054(18) 0.0851(11) Uani 1 1 d . . . Cl2 Cl -0.05864(18) 0.56013(19) 0.25830(16) 0.0578(7) Uani 1 1 d . . . C1 C 0.1292(9) 0.4035(7) 0.2990(7) 0.066(3) Uani 1 1 d . . . H1A H 0.1900 0.3847 0.2845 0.079 Uiso 1 1 calc R . . H1B H 0.1298 0.3975 0.3464 0.079 Uiso 1 1 calc R . . C2 C 0.0543(12) 0.3443(9) 0.2927(9) 0.088(4) Uani 1 1 d . . . H2A H -0.0062 0.3641 0.3068 0.105 Uiso 1 1 calc R . . H2B H 0.0540 0.3510 0.2451 0.105 Uiso 1 1 calc R . . C3 C 0.0666(15) 0.2507(11) 0.3332(11) 0.113(6) Uani 1 1 d . . . H3A H 0.0228 0.2191 0.3195 0.136 Uiso 1 1 calc R . . H3B H 0.1288 0.2322 0.3212 0.136 Uiso 1 1 calc R . . C4 C 0.0541(16) 0.2252(12) 0.4075(11) 0.126(8) Uani 1 1 d . . . H4A H 0.0628 0.1635 0.4280 0.188 Uiso 1 1 calc R . . H4B H -0.0077 0.2417 0.4207 0.188 Uiso 1 1 calc R . . H4C H 0.0989 0.2536 0.4225 0.188 Uiso 1 1 calc R . . C1A C 0.1712(7) 0.9367(7) 0.1126(5) 0.050(3) Uani 1 1 d . . . C2A C 0.1569(9) 1.0154(8) 0.0604(7) 0.073(4) Uani 1 1 d . . . H2A H 0.0967 1.0337 0.0488 0.087 Uiso 1 1 calc R . . C3A C 0.2302(11) 1.0660(10) 0.0262(8) 0.096(5) Uani 1 1 d . . . H3A H 0.2191 1.1184 -0.0086 0.115 Uiso 1 1 calc R . . C4A C 0.3186(12) 1.0413(10) 0.0421(10) 0.113(7) Uani 1 1 d . . . H4A H 0.3676 1.0768 0.0183 0.136 Uiso 1 1 calc R . . C5A C 0.3365(10) 0.9644(10) 0.0929(10) 0.097(5) Uani 1 1 d . . . H5A H 0.3973 0.9480 0.1042 0.116 Uiso 1 1 calc R . . C6A C 0.2612(8) 0.9098(8) 0.1283(7) 0.065(3) Uani 1 1 d . . . H6A H 0.2726 0.8564 0.1618 0.078 Uiso 1 1 calc R . . C1B C 0.0295(7) 0.8280(7) 0.0961(5) 0.048(3) Uani 1 1 d . . . C2B C -0.0363(7) 0.7647(8) 0.1196(6) 0.056(3) Uani 1 1 d . . . H2B H -0.0625 0.7486 0.1644 0.067 Uiso 1 1 calc R . . C3B C -0.0639(9) 0.7245(10) 0.0768(7) 0.072(4) Uani 1 1 d . . . H3B H -0.1081 0.6816 0.0928 0.086 Uiso 1 1 calc R . . C4B C -0.0254(12) 0.7490(12) 0.0111(8) 0.090(5) Uani 1 1 d . . . H4B H -0.0441 0.7220 -0.0172 0.108 Uiso 1 1 calc R . . C5B C 0.0412(12) 0.8131(12) -0.0149(7) 0.090(5) Uani 1 1 d . . . H5B H 0.0663 0.8290 -0.0599 0.108 Uiso 1 1 calc R . . C6B C 0.0693(9) 0.8530(9) 0.0281(6) 0.068(3) Uani 1 1 d . . . H6B H 0.1138 0.8956 0.0121 0.081 Uiso 1 1 calc R . . C1C C -0.0156(7) 0.9486(7) 0.1688(5) 0.045(2) Uani 1 1 d . . . C2C C -0.1079(7) 0.9441(7) 0.1577(6) 0.055(3) Uani 1 1 d . . . H2C H -0.1261 0.9011 0.1431 0.067 Uiso 1 1 calc R . . C3C C -0.1732(8) 1.0041(8) 0.1685(7) 0.068(3) Uani 1 1 d . . . H3C H -0.2346 1.0026 0.1590 0.081 Uiso 1 1 calc R . . C4C C -0.1485(10) 1.0647(9) 0.1926(7) 0.075(4) Uani 1 1 d . . . H4C H -0.1935 1.1033 0.2008 0.090 Uiso 1 1 calc R . . C5C C -0.0571(10) 1.0700(8) 0.2053(6) 0.065(3) Uani 1 1 d . . . H5C H -0.0408 1.1117 0.2219 0.078 Uiso 1 1 calc R . . C6C C 0.0105(9) 1.0121(7) 0.1928(6) 0.057(3) Uani 1 1 d . . . H6C H 0.0723 1.0156 0.2004 0.069 Uiso 1 1 calc R . . C1D C 0.0971(7) 0.8837(6) 0.3441(5) 0.048(2) Uani 1 1 d . . . C2D C 0.0661(11) 0.9135(9) 0.3966(7) 0.075(4) Uani 1 1 d . . . H2D H 0.0176 0.8861 0.4281 0.089 Uiso 1 1 calc R . . C3D C 0.1073(16) 0.9843(13) 0.4023(12) 0.115(7) Uani 1 1 d . . . H3D H 0.0863 1.0040 0.4375 0.138 Uiso 1 1 calc R . . C4D C 0.1785(17) 1.0252(12) 0.3563(14) 0.123(9) Uani 1 1 d . . . H4D H 0.2038 1.0740 0.3594 0.148 Uiso 1 1 calc R . . C5D C 0.2124(11) 0.9958(9) 0.3066(10) 0.093(5) Uani 1 1 d . . . H5D H 0.2630 1.0224 0.2773 0.111 Uiso 1 1 calc R . . C6D C 0.1719(8) 0.9248(8) 0.2986(7) 0.062(3) Uani 1 1 d . . . H6D H 0.1946 0.9055 0.2636 0.074 Uiso 1 1 calc R . . C1E C -0.0783(6) 0.8070(6) 0.3295(4) 0.037(2) Uani 1 1 d . . . C2E C -0.1224(7) 0.7509(7) 0.3071(5) 0.046(2) Uani 1 1 d . . . H2E H -0.0879 0.7074 0.2965 0.055 Uiso 1 1 calc R . . C3E C -0.1309(8) 0.8729(8) 0.3445(6) 0.055(3) Uani 1 1 d . . . H3E H -0.1022 0.9124 0.3579 0.065 Uiso 1 1 calc R . . C4E C -0.2176(8) 0.7594(8) 0.3004(6) 0.055(3) Uani 1 1 d . . . H4E H -0.2469 0.7220 0.2851 0.066 Uiso 1 1 calc R . . C5E C -0.2266(8) 0.8785(8) 0.3391(7) 0.063(3) Uani 1 1 d . . . H5E H -0.2624 0.9203 0.3511 0.076 Uiso 1 1 calc R . . C6E C -0.2683(8) 0.8239(9) 0.3166(6) 0.062(3) Uani 1 1 d . . . H6E H -0.3321 0.8299 0.3120 0.075 Uiso 1 1 calc R . . C1F C 0.0577(7) 0.7094(6) 0.4229(5) 0.040(2) Uani 1 1 d . . . C2F C -0.0106(8) 0.6502(7) 0.4558(5) 0.055(3) Uani 1 1 d . . . H2F H -0.0648 0.6515 0.4350 0.066 Uiso 1 1 calc R . . C3F C 0.0014(10) 0.5894(8) 0.5193(6) 0.069(3) Uani 1 1 d . . . H3F H -0.0448 0.5496 0.5413 0.082 Uiso 1 1 calc R . . C4F C 0.0811(12) 0.5875(9) 0.5501(6) 0.077(4) Uani 1 1 d . . . H4F H 0.0879 0.5472 0.5935 0.092 Uiso 1 1 calc R . . C5F C 0.1506(10) 0.6439(9) 0.5180(6) 0.071(4) Uani 1 1 d . . . H5F H 0.2055 0.6402 0.5386 0.085 Uiso 1 1 calc R . . C6F C 0.1394(8) 0.7066(8) 0.4546(6) 0.056(3) Uani 1 1 d . . . H6F H 0.1857 0.7465 0.4333 0.067 Uiso 1 1 calc R . . C1G C 0.4200(6) 0.6670(6) 0.3669(4) 0.0356(19) Uani 1 1 d . . . C2G C 0.3701(7) 0.7436(7) 0.3433(5) 0.047(2) Uani 1 1 d . . . H2G H 0.3243 0.7499 0.3136 0.057 Uiso 1 1 calc R . . C3G C 0.3879(9) 0.8114(7) 0.3635(7) 0.065(3) Uani 1 1 d . . . H3G H 0.3540 0.8633 0.3473 0.078 Uiso 1 1 calc R . . C4G C 0.4559(8) 0.8029(9) 0.4076(7) 0.067(3) Uani 1 1 d . . . H4G H 0.4693 0.8497 0.4195 0.081 Uiso 1 1 calc R . . C5G C 0.5034(9) 0.7252(9) 0.4337(7) 0.068(3) Uani 1 1 d . . . H5G H 0.5468 0.7183 0.4651 0.082 Uiso 1 1 calc R . . C6G C 0.4867(7) 0.6569(8) 0.4131(6) 0.055(3) Uani 1 1 d . . . H6G H 0.5198 0.6046 0.4300 0.066 Uiso 1 1 calc R . . C1H C 0.3399(6) 0.4932(6) 0.4127(4) 0.039(2) Uani 1 1 d . . . C2H C 0.3284(7) 0.4981(8) 0.4773(5) 0.052(3) Uani 1 1 d . . . H2H H 0.3492 0.5458 0.4848 0.062 Uiso 1 1 calc R . . C3H C 0.2851(9) 0.4305(11) 0.5311(6) 0.073(4) Uani 1 1 d . . . H3H H 0.2757 0.4343 0.5742 0.088 Uiso 1 1 calc R . . C4H C 0.2566(9) 0.3593(10) 0.5211(6) 0.073(4) Uani 1 1 d . . . H4H H 0.2296 0.3141 0.5575 0.088 Uiso 1 1 calc R . . C5H C 0.2680(8) 0.3544(8) 0.4556(7) 0.065(3) Uani 1 1 d . . . H5H H 0.2489 0.3058 0.4484 0.078 Uiso 1 1 calc R . . C6H C 0.3074(7) 0.4213(7) 0.4027(5) 0.049(2) Uani 1 1 d . . . H6H H 0.3126 0.4190 0.3590 0.059 Uiso 1 1 calc R . . C1I C 0.5180(6) 0.5268(6) 0.3360(4) 0.0347(19) Uani 1 1 d . . . C2I C 0.5347(7) 0.4384(7) 0.3690(7) 0.059(3) Uani 1 1 d . . . H2I H 0.4862 0.4029 0.3938 0.070 Uiso 1 1 calc R . . C3I C 0.6245(8) 0.4035(8) 0.3646(7) 0.068(3) Uani 1 1 d . . . H3I H 0.6358 0.3446 0.3874 0.082 Uiso 1 1 calc R . . C4I C 0.6969(8) 0.4550(8) 0.3268(6) 0.060(3) Uani 1 1 d . . . H4I H 0.7562 0.4310 0.3230 0.072 Uiso 1 1 calc R . . C5I C 0.6801(7) 0.5420(8) 0.2952(6) 0.051(3) Uani 1 1 d . . . H5I H 0.7286 0.5772 0.2698 0.061 Uiso 1 1 calc R . . C6I C 0.5920(6) 0.5784(6) 0.3003(5) 0.040(2) Uani 1 1 d . . . H6IA H 0.5823 0.6378 0.2797 0.049 Uiso 1 1 calc R . . C1J C 0.3795(6) 0.6865(7) 0.0731(5) 0.044(2) Uani 1 1 d . . . C2J C 0.3990(9) 0.7692(8) 0.0344(6) 0.065(3) Uani 1 1 d . . . H2J H 0.4353 0.8013 0.0504 0.078 Uiso 1 1 calc R . . C3J C 0.3637(15) 0.8075(12) -0.0313(8) 0.109(6) Uani 1 1 d . . . H3J H 0.3794 0.8635 -0.0594 0.131 Uiso 1 1 calc R . . C4J C 0.3054(13) 0.7593(15) -0.0525(8) 0.103(6) Uani 1 1 d . . . H4J H 0.2814 0.7835 -0.0948 0.124 Uiso 1 1 calc R . . C5J C 0.2840(10) 0.6788(13) -0.0121(7) 0.083(5) Uani 1 1 d . . . H5J H 0.2440 0.6481 -0.0265 0.100 Uiso 1 1 calc R . . C6J C 0.3203(8) 0.6394(9) 0.0512(6) 0.058(3) Uani 1 1 d . . . H6J H 0.3053 0.5828 0.0783 0.069 Uiso 1 1 calc R . . C1K C 0.5154(7) 0.7027(7) 0.1559(5) 0.042(2) Uani 1 1 d . . . C2K C 0.4945(8) 0.7728(7) 0.1787(5) 0.053(3) Uani 1 1 d . . . H2K H 0.4337 0.7808 0.1952 0.064 Uiso 1 1 calc R . . C3K C 0.5607(10) 0.8295(8) 0.1772(7) 0.072(4) Uani 1 1 d . . . H3K H 0.5453 0.8756 0.1920 0.087 Uiso 1 1 calc R . . C4K C 0.6508(10) 0.8170(10) 0.1532(8) 0.082(4) Uani 1 1 d . . . H4K H 0.6968 0.8546 0.1522 0.098 Uiso 1 1 calc R . . C5K C 0.6734(9) 0.7488(11) 0.1306(7) 0.080(4) Uani 1 1 d . . . H5K H 0.7343 0.7412 0.1142 0.095 Uiso 1 1 calc R . . C6K C 0.6061(7) 0.6917(8) 0.1322(6) 0.059(3) Uani 1 1 d . . . H6K H 0.6221 0.6458 0.1173 0.070 Uiso 1 1 calc R . . C1L C 0.4719(7) 0.5319(7) 0.1542(5) 0.041(2) Uani 1 1 d . . . C2L C 0.4625(8) 0.4571(7) 0.2090(6) 0.056(3) Uani 1 1 d . . . H2L H 0.4295 0.4576 0.2491 0.068 Uiso 1 1 calc R . . C3L C 0.5025(12) 0.3789(8) 0.2052(8) 0.084(4) Uani 1 1 d . . . H3L H 0.4957 0.3279 0.2428 0.101 Uiso 1 1 calc R . . C4L C 0.5500(12) 0.3776(11) 0.1483(9) 0.094(5) Uani 1 1 d . . . H4L H 0.5782 0.3261 0.1469 0.113 Uiso 1 1 calc R . . C5L C 0.5578(10) 0.4524(11) 0.0909(8) 0.082(4) Uani 1 1 d . . . H5L H 0.5888 0.4507 0.0506 0.098 Uiso 1 1 calc R . . C6L C 0.5190(8) 0.5292(8) 0.0942(6) 0.061(3) Uani 1 1 d . . . H6L H 0.5244 0.5796 0.0559 0.073 Uiso 1 1 calc R . . P5 P 0.5306(3) 1.0649(3) 0.2555(3) 0.0919(13) Uani 1 1 d D . . F1 F 0.6169(10) 1.1030(12) 0.2058(8) 0.191(4) Uiso 0.70 1 d PD A . F2 F 0.4966(13) 1.1589(8) 0.2498(10) 0.191(4) Uiso 0.70 1 d PD A . F3 F 0.4454(11) 1.0276(12) 0.3095(8) 0.191(4) Uiso 0.70 1 d PD A . F4 F 0.5656(13) 0.9703(8) 0.2652(10) 0.191(4) Uiso 0.70 1 d PD A . F5 F 0.5883(12) 1.0604(14) 0.3173(8) 0.191(4) Uiso 0.70 1 d PD A . F6 F 0.4730(12) 1.0678(14) 0.1972(8) 0.191(4) Uiso 0.70 1 d PD A . F1A F 0.6274(15) 1.055(3) 0.2197(18) 0.211(10) Uiso 0.30 1 d PD A 8 F2A F 0.502(3) 1.138(2) 0.1886(14) 0.211(10) Uiso 0.30 1 d PD A 8 F3A F 0.4312(15) 1.074(3) 0.2911(18) 0.211(10) Uiso 0.30 1 d PD A 8 F4A F 0.558(3) 0.992(2) 0.3227(14) 0.211(10) Uiso 0.30 1 d PD A 8 F5A F 0.490(3) 0.995(2) 0.232(2) 0.211(10) Uiso 0.30 1 d PD A 8 F6A F 0.567(3) 1.135(2) 0.280(2) 0.211(10) Uiso 0.30 1 d PD A 8 C1S C -0.2512(10) 1.1341(8) 0.3846(5) 0.110(2) Uiso 1 1 d D B 1 H1S H -0.3034 1.1043 0.3769 0.132 Uiso 1 1 calc R B 1 Cl1A Cl -0.2255(8) 1.2261(6) 0.3129(5) 0.110(2) Uiso 0.50 1 d PD B 1 Cl1B Cl -0.1506(8) 1.0615(7) 0.4022(6) 0.110(2) Uiso 0.50 1 d PD B 1 Cl1C Cl -0.2789(10) 1.1607(8) 0.4574(5) 0.110(2) Uiso 0.50 1 d PD B 1 Cl1D Cl -0.2435(14) 1.1781(12) 0.4487(8) 0.116(4) Uiso 0.30 1 d PD C 2 Cl1E Cl -0.1443(12) 1.0830(12) 0.3719(10) 0.116(4) Uiso 0.30 1 d PD D 2 Cl1F Cl -0.2721(14) 1.2225(10) 0.3096(7) 0.116(4) Uiso 0.30 1 d PD E 2 Cl1G Cl -0.276(3) 1.137(2) 0.4785(17) 0.123(6) Uiso 0.20 1 d P F 3 Cl1H Cl -0.206(2) 1.242(2) 0.3402(16) 0.123(6) Uiso 0.20 1 d P G 3 Cl1I Cl -0.187(2) 1.057(2) 0.3816(18) 0.123(6) Uiso 0.20 1 d P H 3 C2S C 0.1196(11) 0.5541(8) -0.1203(6) 0.143(4) Uiso 1 1 d D I 4 H2S H 0.0719 0.5291 -0.1373 0.171 Uiso 1 1 calc R I 4 Cl2A Cl 0.0740(14) 0.6396(12) -0.0999(11) 0.143(4) Uiso 0.30 1 d PD I 4 Cl2B Cl 0.1629(15) 0.4737(12) -0.0439(8) 0.143(4) Uiso 0.30 1 d PD I 4 Cl2C Cl 0.2162(13) 0.5817(14) -0.1793(9) 0.143(4) Uiso 0.30 1 d PD I 4 Cl2D Cl 0.2184(9) 0.5367(10) -0.1657(7) 0.133(3) Uiso 0.45 1 d PD J 5 Cl2E Cl 0.1243(11) 0.5056(9) -0.0335(5) 0.133(3) Uiso 0.45 1 d PD K 5 Cl2F Cl 0.0949(11) 0.6672(7) -0.1397(8) 0.133(3) Uiso 0.45 1 d PD L 5 Cl2G Cl 0.089(2) 0.544(2) -0.0365(9) 0.173(7) Uiso 0.25 1 d PD M 6 Cl2H Cl 0.2179(17) 0.4906(17) -0.1281(16) 0.173(7) Uiso 0.25 1 d PD N 6 Cl2I Cl 0.145(2) 0.6638(11) -0.1673(13) 0.173(7) Uiso 0.25 1 d PD O 6 C3S C 0.3112(16) 1.2552(13) 0.1337(12) 0.165(3) Uiso 0.50 1 d PD . . H3S H 0.3558 1.2267 0.1676 0.198 Uiso 0.50 1 calc PR . . Cl3A Cl 0.2099(10) 1.1953(9) 0.1498(7) 0.165(3) Uiso 0.50 1 d PD . . Cl3B Cl 0.2784(10) 1.3584(9) 0.1341(7) 0.165(3) Uiso 0.50 1 d PD . . Cl3C Cl 0.3594(10) 1.2675(9) 0.0506(7) 0.165(3) Uiso 0.50 1 d PD . . C4S C 0.3933(11) 0.1452(12) 0.4029(8) 0.1842(17) Uiso 1 1 d D . . H4S H 0.4178 0.0987 0.3868 0.221 Uiso 1 1 calc R . . Cl4A Cl 0.3132(6) 0.1072(5) 0.4752(4) 0.1842(17) Uiso 1 1 d D . . Cl4B Cl 0.3269(6) 0.2250(6) 0.3417(4) 0.1842(17) Uiso 1 1 d D . . Cl4C Cl 0.4817(6) 0.2036(6) 0.4156(4) 0.1842(17) Uiso 1 1 d 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 0.02636(17) 0.03091(18) 0.02819(17) -0.00818(13) -0.00259(12) 0.00224(13) Pt2 0.02481(17) 0.03030(18) 0.02684(17) -0.01059(13) -0.00248(12) 0.00138(12) Sn1 0.0362(3) 0.0436(4) 0.0485(4) -0.0215(3) -0.0051(3) -0.0030(3) Se1 0.0304(4) 0.0435(5) 0.0279(4) -0.0120(4) -0.0048(3) 0.0052(4) Se2 0.0294(4) 0.0325(4) 0.0280(4) -0.0084(3) -0.0015(3) 0.0034(3) P1 0.0342(12) 0.0396(13) 0.0334(12) -0.0032(10) -0.0015(9) 0.0057(10) P2 0.0355(12) 0.0322(12) 0.0343(12) -0.0119(10) -0.0032(9) 0.0032(9) P3 0.0275(11) 0.0350(12) 0.0316(11) -0.0122(9) -0.0057(9) 0.0029(9) P4 0.0287(11) 0.0394(12) 0.0322(11) -0.0133(10) -0.0005(9) -0.0007(9) Cl1 0.100(3) 0.110(3) 0.066(2) -0.054(2) 0.0045(18) -0.038(2) Cl2 0.0366(13) 0.0586(16) 0.0745(18) -0.0193(14) -0.0015(12) -0.0063(11) C1 0.073(8) 0.041(6) 0.094(9) -0.031(6) -0.028(7) 0.003(6) C2 0.101(11) 0.061(8) 0.107(12) -0.032(8) -0.025(9) -0.018(8) C3 0.129(16) 0.066(10) 0.151(18) -0.045(11) -0.002(13) -0.012(10) C4 0.17(2) 0.079(12) 0.127(16) -0.046(12) 0.046(15) -0.030(12) C1A 0.041(5) 0.050(6) 0.046(6) -0.002(5) 0.003(4) -0.003(5) C2A 0.060(7) 0.057(7) 0.071(8) 0.009(6) 0.007(6) 0.006(6) C3A 0.080(10) 0.063(9) 0.098(11) 0.023(8) 0.018(8) 0.003(8) C4A 0.078(11) 0.066(9) 0.134(15) 0.029(10) 0.036(10) -0.013(8) C5A 0.050(8) 0.076(10) 0.140(15) -0.013(10) 0.006(8) -0.004(7) C6A 0.039(6) 0.056(7) 0.076(8) 0.006(6) -0.002(5) 0.001(5) C1B 0.041(5) 0.063(7) 0.036(5) -0.011(5) -0.016(4) 0.021(5) C2B 0.043(6) 0.072(8) 0.051(6) -0.022(6) -0.010(5) 0.013(6) C3B 0.061(8) 0.086(9) 0.077(9) -0.036(8) -0.025(7) 0.020(7) C4B 0.087(11) 0.123(14) 0.084(11) -0.066(11) -0.029(9) 0.032(10) C5B 0.102(12) 0.127(14) 0.044(7) -0.036(8) -0.013(7) 0.023(11) C6B 0.068(8) 0.081(9) 0.041(6) -0.007(6) -0.011(5) 0.006(7) C1C 0.041(5) 0.044(6) 0.038(5) -0.002(4) 0.000(4) 0.008(4) C2C 0.045(6) 0.053(6) 0.056(6) -0.004(5) -0.008(5) 0.007(5) C3C 0.042(6) 0.062(8) 0.090(9) -0.017(7) -0.004(6) 0.012(6) C4C 0.078(9) 0.059(8) 0.072(8) -0.011(7) 0.007(7) 0.025(7) C5C 0.082(9) 0.051(7) 0.059(7) -0.016(6) -0.015(6) 0.021(6) C6C 0.065(7) 0.047(6) 0.050(6) -0.005(5) -0.012(5) 0.012(5) C1D 0.049(6) 0.038(5) 0.056(6) -0.015(5) -0.017(5) 0.001(5) C2D 0.092(10) 0.070(8) 0.082(9) -0.050(8) -0.024(8) 0.012(7) C3D 0.138(17) 0.092(13) 0.17(2) -0.101(14) -0.064(15) 0.033(12) C4D 0.129(17) 0.064(11) 0.21(3) -0.064(14) -0.097(18) 0.007(11) C5D 0.086(11) 0.046(7) 0.143(15) -0.017(9) -0.056(10) -0.006(7) C6D 0.050(6) 0.056(7) 0.079(8) -0.015(6) -0.031(6) -0.005(5) C1E 0.037(5) 0.036(5) 0.035(5) -0.010(4) -0.003(4) 0.007(4) C2E 0.041(5) 0.055(6) 0.043(5) -0.018(5) -0.009(4) 0.004(5) C3E 0.048(6) 0.061(7) 0.060(7) -0.030(6) -0.005(5) 0.012(5) C4E 0.049(6) 0.063(7) 0.051(6) -0.015(5) -0.011(5) -0.009(5) C5E 0.041(6) 0.064(7) 0.084(9) -0.029(7) -0.001(6) 0.015(5) C6E 0.036(6) 0.078(8) 0.058(7) -0.009(6) 0.001(5) 0.000(6) C1F 0.043(5) 0.041(5) 0.036(5) -0.017(4) -0.003(4) 0.013(4) C2F 0.058(7) 0.053(6) 0.046(6) -0.009(5) 0.000(5) 0.001(5) C3F 0.089(10) 0.053(7) 0.052(7) -0.008(6) 0.008(7) -0.004(7) C4F 0.119(12) 0.056(8) 0.040(6) -0.006(6) -0.001(7) 0.023(8) C5F 0.077(9) 0.082(9) 0.049(7) -0.016(7) -0.018(6) 0.015(7) C6F 0.055(7) 0.068(7) 0.049(6) -0.024(6) -0.017(5) 0.010(6) C1G 0.034(5) 0.042(5) 0.036(5) -0.020(4) -0.009(4) 0.003(4) C2G 0.046(6) 0.050(6) 0.053(6) -0.024(5) -0.013(5) 0.001(5) C3G 0.065(7) 0.043(6) 0.094(9) -0.030(6) -0.033(7) 0.015(5) C4G 0.057(7) 0.079(9) 0.094(9) -0.061(8) -0.022(7) 0.001(6) C5G 0.065(8) 0.081(9) 0.079(8) -0.049(7) -0.030(7) 0.005(7) C6G 0.048(6) 0.063(7) 0.070(7) -0.041(6) -0.024(5) 0.016(5) C1H 0.030(4) 0.048(6) 0.034(5) -0.007(4) -0.006(4) 0.011(4) C2H 0.052(6) 0.062(7) 0.038(5) -0.015(5) -0.002(4) 0.009(5) C3H 0.065(8) 0.106(11) 0.029(5) -0.003(6) -0.001(5) 0.009(8) C4H 0.050(7) 0.086(10) 0.053(7) 0.012(7) 0.000(5) -0.002(7) C5H 0.051(7) 0.055(7) 0.073(8) -0.001(6) -0.010(6) -0.004(5) C6H 0.050(6) 0.042(6) 0.046(6) -0.003(5) -0.007(5) 0.000(5) C1I 0.031(4) 0.040(5) 0.034(4) -0.014(4) -0.009(4) 0.010(4) C2I 0.035(5) 0.041(6) 0.088(8) -0.008(6) -0.008(5) 0.004(4) C3I 0.050(7) 0.050(7) 0.094(9) -0.014(7) -0.005(6) 0.014(5) C4I 0.042(6) 0.065(8) 0.075(8) -0.029(6) -0.007(5) 0.017(6) C5I 0.031(5) 0.066(7) 0.055(6) -0.021(5) 0.001(4) 0.000(5) C6I 0.032(5) 0.044(5) 0.042(5) -0.011(4) -0.007(4) -0.001(4) C1J 0.035(5) 0.064(7) 0.032(5) -0.019(5) 0.000(4) 0.009(5) C2J 0.077(8) 0.060(7) 0.042(6) 0.000(5) -0.010(6) 0.001(6) C3J 0.158(18) 0.088(12) 0.060(9) 0.003(8) -0.032(10) 0.014(12) C4J 0.108(13) 0.144(17) 0.053(9) -0.028(11) -0.036(9) 0.047(12) C5J 0.070(9) 0.140(15) 0.064(8) -0.063(10) -0.032(7) 0.027(9) C6J 0.051(6) 0.078(8) 0.051(6) -0.032(6) -0.006(5) 0.007(6) C1K 0.039(5) 0.049(6) 0.037(5) -0.012(4) -0.005(4) -0.005(4) C2K 0.050(6) 0.059(7) 0.051(6) -0.018(5) -0.006(5) -0.009(5) C3K 0.082(10) 0.056(7) 0.083(9) -0.024(7) -0.023(8) -0.016(7) C4K 0.072(9) 0.080(10) 0.084(10) -0.009(8) -0.015(8) -0.042(8) C5K 0.045(7) 0.102(11) 0.078(9) -0.012(8) -0.005(6) -0.025(7) C6K 0.039(6) 0.075(8) 0.056(7) -0.018(6) 0.007(5) -0.015(5) C1L 0.038(5) 0.049(6) 0.041(5) -0.021(5) -0.001(4) 0.000(4) C2L 0.066(7) 0.056(7) 0.057(7) -0.033(6) -0.003(5) 0.003(6) C3L 0.126(13) 0.042(7) 0.076(9) -0.017(6) 0.007(9) 0.006(7) C4L 0.110(12) 0.076(10) 0.107(12) -0.053(10) -0.001(10) 0.036(9) C5L 0.082(10) 0.098(11) 0.080(9) -0.055(9) 0.007(8) 0.017(8) C6L 0.066(7) 0.068(8) 0.051(6) -0.027(6) 0.005(5) 0.010(6) P5 0.079(3) 0.073(2) 0.116(3) -0.030(2) 0.010(2) 0.009(2) _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 2.295(2) . ? Pt1 P1 2.320(2) . ? Pt1 Se2 2.4719(8) . ? Pt1 Se1 2.4853(9) . ? Pt2 P4 2.310(2) . ? Pt2 P3 2.319(2) . ? Pt2 Se1 2.4850(8) . ? Pt2 Se2 2.5054(8) . ? Sn1 C1 2.161(11) . ? Sn1 Cl2 2.387(3) . ? Sn1 Cl1 2.457(3) . ? Sn1 Se1 2.5993(11) . ? Sn1 Se2 2.8096(11) . ? P1 C1A 1.821(10) . ? P1 C1B 1.838(11) . ? P1 C1C 1.849(10) . ? P2 C1D 1.807(10) . ? P2 C1E 1.838(9) . ? P2 C1F 1.842(9) . ? P3 C1H 1.835(10) . ? P3 C1G 1.841(9) . ? P3 C1I 1.854(8) . ? P4 C1K 1.810(10) . ? P4 C1L 1.824(10) . ? P4 C1J 1.837(9) . ? C1 C2 1.546(17) . ? C2 C3 1.48(2) . ? C3 C4 1.46(3) . ? C1A C6A 1.381(15) . ? C1A C2A 1.390(15) . ? C2A C3A 1.365(19) . ? C3A C4A 1.35(2) . ? C4A C5A 1.37(2) . ? C5A C6A 1.424(18) . ? C1B C2B 1.377(16) . ? C1B C6B 1.413(15) . ? C2B C3B 1.397(17) . ? C3B C4B 1.36(2) . ? C4B C5B 1.40(2) . ? C5B C6B 1.40(2) . ? C1C C2C 1.385(15) . ? C1C C6C 1.402(16) . ? C2C C3C 1.389(16) . ? C3C C4C 1.355(19) . ? C4C C5C 1.385(19) . ? C5C C6C 1.398(16) . ? C1D C2D 1.392(16) . ? C1D C6D 1.401(17) . ? C2D C3D 1.39(2) . ? C3D C4D 1.37(3) . ? C4D C5D 1.34(3) . ? C5D C6D 1.411(18) . ? C1E C2E 1.390(14) . ? C1E C3E 1.400(13) . ? C2E C4E 1.387(14) . ? C3E C5E 1.391(16) . ? C4E C6E 1.381(17) . ? C5E C6E 1.354(18) . ? C1F C2F 1.379(15) . ? C1F C6F 1.401(14) . ? C2F C3F 1.376(16) . ? C3F C4F 1.37(2) . ? C4F C5F 1.36(2) . ? C5F C6F 1.384(16) . ? C1G C2G 1.371(13) . ? C1G C6G 1.398(13) . ? C2G C3G 1.379(15) . ? C3G C4G 1.384(16) . ? C4G C5G 1.373(18) . ? C5G C6G 1.387(16) . ? C1H C2H 1.386(14) . ? C1H C6H 1.394(15) . ? C2H C3H 1.401(17) . ? C3H C4H 1.36(2) . ? C4H C5H 1.407(19) . ? C5H C6H 1.363(15) . ? C1I C6I 1.386(13) . ? C1I C2I 1.392(14) . ? C2I C3I 1.395(15) . ? C3I C4I 1.381(17) . ? C4I C5I 1.369(16) . ? C5I C6I 1.385(13) . ? C1J C2J 1.348(16) . ? C1J C6J 1.402(16) . ? C2J C3J 1.432(19) . ? C3J C4J 1.40(3) . ? C4J C5J 1.33(2) . ? C5J C6J 1.398(17) . ? C1K C6K 1.379(14) . ? C1K C2K 1.412(15) . ? C2K C3K 1.369(16) . ? C3K C4K 1.38(2) . ? C4K C5K 1.38(2) . ? C5K C6K 1.383(18) . ? C1L C2L 1.359(15) . ? C1L C6L 1.391(14) . ? C2L C3L 1.410(16) . ? C3L C4L 1.33(2) . ? C4L C5L 1.39(2) . ? C5L C6L 1.378(18) . ? P5 F6 1.536(12) . ? P5 F1A 1.550(14) . ? P5 F1 1.553(12) . ? P5 F6A 1.560(14) . ? P5 F4 1.561(12) . ? P5 F4A 1.565(14) . ? P5 F2A 1.566(14) . ? P5 F2 1.567(12) . ? P5 F5A 1.574(14) . ? P5 F3A 1.577(14) . ? P5 F3 1.580(12) . ? P5 F5 1.591(12) . ? F1 F1A 0.76(4) . ? F1 F2A 1.75(4) . ? F2 F6A 1.23(4) . ? F2 F2A 1.44(4) . ? F2 F3A 1.65(4) . ? F3 F3A 0.76(4) . ? F3 F4A 1.71(4) . ? F4 F5A 1.31(4) . ? F4 F4A 1.37(4) . ? F4 F1A 1.64(4) . ? F5 F4A 1.21(4) . ? F5 F6A 1.23(4) . ? F6 F5A 1.19(4) . ? F6 F2A 1.20(4) . ? C1S Cl1A 1.745(12) . ? C1S Cl1C 1.748(12) . ? C1S Cl1B 1.807(12) . ? C2S Cl2A 1.699(13) . ? C2S Cl2C 1.741(13) . ? C2S Cl2B 1.821(13) . ? C3S Cl3B 1.746(16) . ? C3S Cl3A 1.750(16) . ? C3S Cl3C 1.764(16) . ? C4S Cl4C 1.741(14) . ? C4S Cl4A 1.763(14) . ? C4S Cl4B 1.788(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 99.11(8) . . ? P2 Pt1 Se2 92.06(6) . . ? P1 Pt1 Se2 168.74(7) . . ? P2 Pt1 Se1 172.22(6) . . ? P1 Pt1 Se1 88.34(7) . . ? Se2 Pt1 Se1 80.45(3) . . ? P4 Pt2 P3 101.18(8) . . ? P4 Pt2 Se1 91.19(6) . . ? P3 Pt2 Se1 165.94(6) . . ? P4 Pt2 Se2 170.51(6) . . ? P3 Pt2 Se2 88.13(6) . . ? Se1 Pt2 Se2 79.80(3) . . ? C1 Sn1 Cl2 103.7(4) . . ? C1 Sn1 Cl1 95.7(4) . . ? Cl2 Sn1 Cl1 95.63(12) . . ? C1 Sn1 Se1 144.0(4) . . ? Cl2 Sn1 Se1 111.87(8) . . ? Cl1 Sn1 Se1 86.75(9) . . ? C1 Sn1 Se2 96.7(3) . . ? Cl2 Sn1 Se2 99.26(8) . . ? Cl1 Sn1 Se2 157.79(9) . . ? Se1 Sn1 Se2 72.46(3) . . ? Pt2 Se1 Pt1 86.98(3) . . ? Pt2 Se1 Sn1 82.63(3) . . ? Pt1 Se1 Sn1 89.02(3) . . ? Pt1 Se2 Pt2 86.83(3) . . ? Pt1 Se2 Sn1 84.67(3) . . ? Pt2 Se2 Sn1 78.12(3) . . ? C1A P1 C1B 106.1(5) . . ? C1A P1 C1C 102.3(5) . . ? C1B P1 C1C 105.2(5) . . ? C1A P1 Pt1 114.0(3) . . ? C1B P1 Pt1 106.8(3) . . ? C1C P1 Pt1 121.2(3) . . ? C1D P2 C1E 110.1(5) . . ? C1D P2 C1F 101.3(5) . . ? C1E P2 C1F 104.3(4) . . ? C1D P2 Pt1 115.7(4) . . ? C1E P2 Pt1 109.4(3) . . ? C1F P2 Pt1 115.1(3) . . ? C1H P3 C1G 106.8(4) . . ? C1H P3 C1I 102.1(4) . . ? C1G P3 C1I 102.4(4) . . ? C1H P3 Pt2 110.3(3) . . ? C1G P3 Pt2 111.3(3) . . ? C1I P3 Pt2 122.6(3) . . ? C1K P4 C1L 108.2(5) . . ? C1K P4 C1J 102.0(5) . . ? C1L P4 C1J 102.5(4) . . ? C1K P4 Pt2 113.3(3) . . ? C1L P4 Pt2 115.0(3) . . ? C1J P4 Pt2 114.6(3) . . ? C2 C1 Sn1 112.5(9) . . ? C3 C2 C1 115.3(14) . . ? C4 C3 C2 117.0(16) . . ? C6A C1A C2A 118.7(10) . . ? C6A C1A P1 120.4(8) . . ? C2A C1A P1 120.9(9) . . ? C3A C2A C1A 120.9(12) . . ? C4A C3A C2A 121.0(13) . . ? C3A C4A C5A 120.5(13) . . ? C4A C5A C6A 119.3(14) . . ? C1A C6A C5A 119.5(11) . . ? C2B C1B C6B 120.0(11) . . ? C2B C1B P1 118.2(8) . . ? C6B C1B P1 121.4(10) . . ? C1B C2B C3B 120.4(12) . . ? C4B C3B C2B 119.3(15) . . ? C3B C4B C5B 122.1(14) . . ? C4B C5B C6B 118.6(13) . . ? C5B C6B C1B 119.5(14) . . ? C2C C1C C6C 119.6(10) . . ? C2C C1C P1 121.6(9) . . ? C6C C1C P1 118.7(8) . . ? C1C C2C C3C 119.8(12) . . ? C4C C3C C2C 120.7(12) . . ? C3C C4C C5C 120.8(12) . . ? C4C C5C C6C 119.6(13) . . ? C5C C6C C1C 119.5(11) . . ? C2D C1D C6D 118.7(11) . . ? C2D C1D P2 121.5(10) . . ? C6D C1D P2 119.7(9) . . ? C3D C2D C1D 120.2(17) . . ? C4D C3D C2D 120.3(18) . . ? C5D C4D C3D 120.7(16) . . ? C4D C5D C6D 120.7(18) . . ? C1D C6D C5D 119.3(14) . . ? C2E C1E C3E 119.2(9) . . ? C2E C1E P2 116.8(7) . . ? C3E C1E P2 124.0(8) . . ? C4E C2E C1E 120.5(10) . . ? C5E C3E C1E 119.2(11) . . ? C6E C4E C2E 119.3(11) . . ? C6E C5E C3E 120.8(11) . . ? C5E C6E C4E 121.0(11) . . ? C2F C1F C6F 119.3(10) . . ? C2F C1F P2 122.3(8) . . ? C6F C1F P2 118.3(8) . . ? C3F C2F C1F 120.2(12) . . ? C4F C3F C2F 120.0(13) . . ? C5F C4F C3F 120.9(12) . . ? C4F C5F C6F 120.0(13) . . ? C5F C6F C1F 119.5(12) . . ? C2G C1G C6G 119.8(9) . . ? C2G C1G P3 121.0(7) . . ? C6G C1G P3 119.2(7) . . ? C1G C2G C3G 119.9(9) . . ? C2G C3G C4G 120.6(11) . . ? C5G C4G C3G 119.7(11) . . ? C4G C5G C6G 120.1(11) . . ? C5G C6G C1G 119.7(10) . . ? C2H C1H C6H 119.2(10) . . ? C2H C1H P3 122.9(9) . . ? C6H C1H P3 117.9(7) . . ? C1H C2H C3H 119.4(12) . . ? C4H C3H C2H 120.8(12) . . ? C3H C4H C5H 119.8(12) . . ? C6H C5H C4H 119.4(13) . . ? C5H C6H C1H 121.3(11) . . ? C6I C1I C2I 118.9(8) . . ? C6I C1I P3 119.8(7) . . ? C2I C1I P3 121.3(7) . . ? C1I C2I C3I 119.7(11) . . ? C4I C3I C2I 120.9(11) . . ? C5I C4I C3I 119.1(10) . . ? C4I C5I C6I 120.9(10) . . ? C5I C6I C1I 120.5(9) . . ? C2J C1J C6J 120.3(10) . . ? C2J C1J P4 122.1(9) . . ? C6J C1J P4 117.4(8) . . ? C1J C2J C3J 119.9(14) . . ? C4J C3J C2J 118.9(16) . . ? C5J C4J C3J 120.1(14) . . ? C4J C5J C6J 121.8(15) . . ? C5J C6J C1J 118.9(13) . . ? C6K C1K C2K 117.9(10) . . ? C6K C1K P4 124.0(9) . . ? C2K C1K P4 118.1(8) . . ? C3K C2K C1K 122.1(11) . . ? C2K C3K C4K 118.7(13) . . ? C3K C4K C5K 120.5(12) . . ? C6K C5K C4K 120.6(13) . . ? C1K C6K C5K 120.2(13) . . ? C2L C1L C6L 119.0(10) . . ? C2L C1L P4 120.8(7) . . ? C6L C1L P4 120.2(8) . . ? C1L C2L C3L 120.1(11) . . ? C4L C3L C2L 120.4(13) . . ? C3L C4L C5L 120.6(13) . . ? C6L C5L C4L 119.4(12) . . ? C5L C6L C1L 120.5(12) . . ? F6 P5 F1A 96.6(17) . . ? F6 P5 F1 92.5(7) . . ? F1A P5 F1 28.4(15) . . ? F6 P5 F6A 134.6(16) . . ? F1A P5 F6A 91.7(9) . . ? F1 P5 F6A 74.7(16) . . ? F6 P5 F4 91.3(7) . . ? F1A P5 F4 63.4(15) . . ? F1 P5 F4 91.5(7) . . ? F6A P5 F4 131.5(16) . . ? F6 P5 F4A 134.0(15) . . ? F1A P5 F4A 90.4(8) . . ? F1 P5 F4A 112.5(16) . . ? F6A P5 F4A 90.2(8) . . ? F4 P5 F4A 52.1(16) . . ? F6 P5 F2A 45.6(15) . . ? F1A P5 F2A 90.4(8) . . ? F1 P5 F2A 68.3(16) . . ? F6A P5 F2A 90.0(8) . . ? F4 P5 F2A 128.1(16) . . ? F4A P5 F2A 179.2(11) . . ? F6 P5 F2 91.5(7) . . ? F1A P5 F2 117.4(15) . . ? F1 P5 F2 89.5(7) . . ? F6A P5 F2 46.2(16) . . ? F4 P5 F2 177.0(8) . . ? F4A P5 F2 124.9(16) . . ? F2A P5 F2 54.9(16) . . ? F6 P5 F5A 45.2(15) . . ? F1A P5 F5A 90.3(8) . . ? F1 P5 F5A 107.2(16) . . ? F6A P5 F5A 178.0(11) . . ? F4 P5 F5A 49.6(16) . . ? F4A P5 F5A 89.6(8) . . ? F2A P5 F5A 90.1(8) . . ? F2 P5 F5A 132.7(16) . . ? F6 P5 F3A 82.4(17) . . ? F1A P5 F3A 178.8(11) . . ? F1 P5 F3A 152.1(15) . . ? F6A P5 F3A 89.5(8) . . ? F4 P5 F3A 115.9(15) . . ? F4A P5 F3A 89.9(8) . . ? F2A P5 F3A 89.3(8) . . ? F2 P5 F3A 63.3(15) . . ? F5A P5 F3A 88.6(8) . . ? F6 P5 F3 90.8(7) . . ? F1A P5 F3 152.0(15) . . ? F1 P5 F3 176.6(8) . . ? F6A P5 F3 102.2(16) . . ? F4 P5 F3 89.5(7) . . ? F4A P5 F3 65.7(15) . . ? F2A P5 F3 113.5(16) . . ? F2 P5 F3 89.3(7) . . ? F5A P5 F3 75.9(16) . . ? F3A P5 F3 27.7(15) . . ? F6 P5 F5 178.6(8) . . ? F1A P5 F5 84.5(17) . . ? F1 P5 F5 89.0(7) . . ? F6A P5 F5 46.1(15) . . ? F4 P5 F5 88.4(7) . . ? F4A P5 F5 44.9(15) . . ? F2A P5 F5 135.5(15) . . ? F2 P5 F5 88.8(7) . . ? F5A P5 F5 134.0(16) . . ? F3A P5 F5 96.5(17) . . ? F3 P5 F5 87.8(7) . . ? F1A F1 P5 75.6(13) . . ? F1A F1 F2A 118(3) . . ? P5 F1 F2A 56.2(9) . . ? F6A F2 F2A 111(2) . . ? F6A F2 P5 66.5(10) . . ? F2A F2 P5 62.5(9) . . ? F6A F2 F3A 99(2) . . ? F2A F2 F3A 90.8(18) . . ? P5 F2 F3A 58.6(9) . . ? F3A F3 P5 75.9(13) . . ? F3A F3 F4A 124(3) . . ? P5 F3 F4A 56.7(9) . . ? F5A F4 F4A 111(2) . . ? F5A F4 P5 65.7(10) . . ? F4A F4 P5 64.1(10) . . ? F5A F4 F1A 96.7(19) . . ? F4A F4 F1A 94.2(18) . . ? P5 F4 F1A 58.0(9) . . ? F4A F5 F6A 130.2(16) . . ? F4A F5 P5 66.4(10) . . ? F6A F5 P5 65.6(10) . . ? F5A F6 F2A 136.0(16) . . ? F5A F6 P5 69.1(11) . . ? F2A F6 P5 68.5(10) . . ? F1 F1A P5 76.0(13) . . ? F1 F1A F4 133.8(17) . . ? P5 F1A F4 58.6(9) . . ? F6 F2A F2 114(2) . . ? F6 F2A P5 65.9(9) . . ? F2 F2A P5 62.6(9) . . ? F6 F2A F1 96.4(19) . . ? F2 F2A F1 86.4(16) . . ? P5 F2A F1 55.5(9) . . ? F3 F3A P5 76.4(13) . . ? F3 F3A F2 130(2) . . ? P5 F3A F2 58.1(9) . . ? F5 F4A F4 117(2) . . ? F5 F4A P5 68.7(10) . . ? F4 F4A P5 63.8(9) . . ? F5 F4A F3 97(2) . . ? F4 F4A F3 91.2(17) . . ? P5 F4A F3 57.6(9) . . ? F6 F5A F4 123.9(19) . . ? F6 F5A P5 65.8(10) . . ? F4 F5A P5 64.7(10) . . ? F2 F6A F5 128(2) . . ? F2 F6A P5 67.2(10) . . ? F5 F6A P5 68.3(10) . . ? Cl1A C1S Cl1C 111.4(9) . . ? Cl1A C1S Cl1B 110.3(9) . . ? Cl1C C1S Cl1B 105.9(8) . . ? Cl2A C2S Cl2C 112.4(11) . . ? Cl2A C2S Cl2B 108.0(10) . . ? Cl2C C2S Cl2B 105.3(10) . . ? Cl3B C3S Cl3A 107.7(12) . . ? Cl3B C3S Cl3C 107.3(12) . . ? Cl3A C3S Cl3C 108.0(12) . . ? Cl4C C4S Cl4A 112.1(11) . . ? Cl4C C4S Cl4B 104.1(10) . . ? Cl4A C4S Cl4B 103.4(9) . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.909 _refine_diff_density_min -1.728 _refine_diff_density_rms 0.169 data_148 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C80 H78 Cl F6 P5 Pt2 Se2 Sn2' _chemical_formula_weight 2129.20 _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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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 12.337(2) _cell_length_b 16.102(5) _cell_length_c 21.258(5) _cell_angle_alpha 86.54(2) _cell_angle_beta 86.82(2) _cell_angle_gamma 87.80(2) _cell_volume 4206.1(17) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'Rectangular Block, cut ' _exptl_crystal_colour Orange _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.681 _exptl_crystal_density_method ? _exptl_crystal_F_000 2056 _exptl_absorpt_coefficient_mu 4.947 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 1996) ' _exptl_absorpt_correction_T_min 0.408443 _exptl_absorpt_correction_T_max 0.297556 _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30600 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_sigmaI/netI 0.0440 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 29.38 _reflns_number_total 18652 _reflns_number_observed 15275 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 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^)+(0.0796P)^2^+15.2210P] 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 18652 _refine_ls_number_parameters 853 _refine_ls_number_restraints 202 _refine_ls_R_factor_all 0.0571 _refine_ls_R_factor_obs 0.0427 _refine_ls_wR_factor_all 0.1324 _refine_ls_wR_factor_obs 0.1211 _refine_ls_goodness_of_fit_all 0.963 _refine_ls_goodness_of_fit_obs 0.976 _refine_ls_restrained_S_all 0.981 _refine_ls_restrained_S_obs 0.998 _refine_ls_shift/esd_max 2.269 _refine_ls_shift/esd_mean 0.029 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 -0.18587(2) 0.28809(2) 0.292479(10) 0.03160(7) Uani 1 d . . Pt2 Pt -0.25164(2) 0.222004(14) 0.150522(10) 0.02987(7) Uani 1 d . . Sn1 Sn -0.05154(4) 0.10711(3) 0.23701(3) 0.05033(13) Uani 1 d . . Se1 Se -0.27776(5) 0.16539(4) 0.26018(3) 0.03736(14) Uani 1 d . . Se2 Se -0.07720(5) 0.25981(4) 0.19296(3) 0.03549(14) Uani 1 d . . Cl1 Cl 0.1463(2) 0.1153(2) 0.2123(2) 0.0928(9) Uani 1 d . . P1 P -0.08155(13) 0.40171(11) 0.30502(7) 0.0368(4) Uani 1 d . . P2 P -0.29317(13) 0.29201(12) 0.38345(7) 0.0378(4) Uani 1 d . . P3 P -0.42942(13) 0.19361(10) 0.13546(8) 0.0340(3) Uani 1 d . . P4 P -0.19910(13) 0.26153(10) 0.04856(7) 0.0319(3) Uani 1 d . . C1A C -0.0654(5) 0.4663(5) 0.2317(3) 0.045(2) Uani 1 d G . C2A C 0.0257(6) 0.5139(5) 0.2191(4) 0.059(2) Uani 1 d G . H2AA H 0.0840(30) 0.5077(39) 0.2450(25) 0.071 Uiso 1 calc R . C3A C 0.0289(9) 0.5706(7) 0.1677(5) 0.080(3) Uani 1 d G . H3AA H 0.0898(9) 0.6026(7) 0.1596(5) 0.096 Uiso 1 calc R . C4A C -0.0544(10) 0.5808(6) 0.1288(4) 0.076(3) Uani 1 d G . H4AA H -0.0512(10) 0.6199(6) 0.0948(4) 0.091 Uiso 1 calc R . C5A C -0.1429(9) 0.5331(6) 0.1400(4) 0.067(2) Uani 1 d G . H5AA H -0.2000(9) 0.5394(6) 0.1131(4) 0.080 Uiso 1 calc R . C6A C -0.1489(7) 0.4750(5) 0.1913(4) 0.054(2) Uani 1 d G . H6AA H -0.2093(7) 0.4421(5) 0.1981(4) 0.065 Uiso 1 calc R . C1B C -0.1214(6) 0.4808(5) 0.3608(3) 0.046(2) Uani 1 d . . C2B C -0.1057(7) 0.4652(6) 0.4254(3) 0.056(2) Uani 1 d . . H2BA H -0.0754(7) 0.4143(6) 0.4397(3) 0.068 Uiso 1 calc R . C3B C -0.1344(8) 0.5241(7) 0.4674(4) 0.070(3) Uani 1 d . . H3BA H -0.1230(8) 0.5126(7) 0.5100(4) 0.083 Uiso 1 calc R . C4B C -0.1780(9) 0.5970(8) 0.4489(5) 0.086(4) Uani 1 d . . H4BA H -0.1974(9) 0.6358(8) 0.4786(5) 0.103 Uiso 1 calc R . C5B C -0.1952(9) 0.6164(7) 0.3852(5) 0.082(3) Uani 1 d . . H5BA H -0.2253(9) 0.6680(7) 0.3722(5) 0.098 Uiso 1 calc R . C6B C -0.1664(7) 0.5569(6) 0.3412(4) 0.062(2) Uani 1 d . . H6BA H -0.1777(7) 0.5688(6) 0.2986(4) 0.074 Uiso 1 calc R . C1C C 0.0556(5) 0.3718(5) 0.3287(3) 0.043(2) Uani 1 d . . C2C C 0.0950(6) 0.2924(6) 0.3238(4) 0.053(2) Uani 1 d . . H2CA H 0.0533(6) 0.2535(6) 0.3066(4) 0.064 Uiso 1 calc R . C3C C 0.1978(7) 0.2689(7) 0.3446(4) 0.068(2) Uani 1 d . . H3CA H 0.2237(7) 0.2141(7) 0.3420(4) 0.082 Uiso 1 calc R . C4C C 0.2605(7) 0.3265(8) 0.3687(4) 0.073(3) Uani 1 d . . H4CA H 0.3289(7) 0.3109(8) 0.3825(4) 0.088 Uiso 1 calc R . C5C C 0.2219(7) 0.4074(7) 0.3725(4) 0.067(3) Uani 1 d . . H5CA H 0.2647(7) 0.4463(7) 0.3889(4) 0.081 Uiso 1 calc R . C6C C 0.1201(6) 0.4314(6) 0.3522(4) 0.055(2) Uani 1 d . . H6CA H 0.0948(6) 0.4864(6) 0.3542(4) 0.066 Uiso 1 calc R . C1D C -0.3889(5) 0.3804(5) 0.3885(3) 0.041(2) Uani 1 d . . C2D C -0.3813(6) 0.4460(5) 0.3449(4) 0.049(2) Uani 1 d . . H2DA H -0.3288(6) 0.4439(5) 0.3119(4) 0.059 Uiso 1 calc R . C3D C -0.4507(7) 0.5160(5) 0.3490(5) 0.063(2) Uani 1 d . . H3DA H -0.4440(7) 0.5607(5) 0.3194(5) 0.075 Uiso 1 calc R . C4D C -0.5302(7) 0.5181(7) 0.3980(5) 0.065(2) Uani 1 d . . H4DA H -0.5773(7) 0.5643(7) 0.4012(5) 0.078 Uiso 1 calc R . C5D C -0.5392(6) 0.4519(6) 0.4413(4) 0.062(2) Uani 1 d . . H5DA H -0.5921(6) 0.4539(6) 0.4742(4) 0.074 Uiso 1 calc R . C6D C -0.4708(6) 0.3823(6) 0.4370(4) 0.052(2) Uani 1 d . . H6DA H -0.4789(6) 0.3370(6) 0.4660(4) 0.062 Uiso 1 calc R . C1E C -0.2129(6) 0.2874(6) 0.4534(3) 0.052(2) Uani 1 d . . C2E C -0.1110(7) 0.2491(6) 0.4498(4) 0.062(2) Uani 1 d . . H2EA H -0.0851(7) 0.2260(6) 0.4126(4) 0.075 Uiso 1 calc R . C3E C -0.0468(9) 0.2452(8) 0.5018(5) 0.088(3) Uani 1 d . . H3EA H 0.0220(9) 0.2196(8) 0.4991(5) 0.106 Uiso 1 calc R . C4E C -0.0841(10) 0.2783(9) 0.5562(5) 0.095(4) Uani 1 d . . H4EA H -0.0404(10) 0.2752(9) 0.5906(5) 0.114 Uiso 1 calc R . C5E C -0.1850(9) 0.3163(9) 0.5614(4) 0.089(4) Uani 1 d . . H5EA H -0.2100(9) 0.3388(9) 0.5991(4) 0.107 Uiso 1 calc R . C6E C -0.2496(8) 0.3210(7) 0.5098(4) 0.074(3) Uani 1 d . . H6EA H -0.3182(8) 0.3470(7) 0.5129(4) 0.089 Uiso 1 calc R . C1F C -0.3819(5) 0.2042(5) 0.3977(3) 0.042(2) Uani 1 d . . C2F C -0.3534(9) 0.1357(7) 0.4355(4) 0.074(3) Uani 1 d . . H2FA H -0.2911(9) 0.1361(7) 0.4582(4) 0.088 Uiso 1 calc R . C3F C -0.4161(11) 0.0663(7) 0.4401(6) 0.098(4) Uani 1 d . . H3FA H -0.3965(11) 0.0203(7) 0.4661(6) 0.118 Uiso 1 calc R . C4F C -0.5098(10) 0.0653(7) 0.4056(6) 0.091(4) Uani 1 d . . H4FA H -0.5514(10) 0.0181(7) 0.4080(6) 0.109 Uiso 1 calc R . C5F C -0.5397(8) 0.1326(7) 0.3689(5) 0.071(3) Uani 1 d . . H5FA H -0.6030(8) 0.1330(7) 0.3471(5) 0.086 Uiso 1 calc R . C6F C -0.4741(6) 0.2020(5) 0.3641(4) 0.052(2) Uani 1 d . . H6FA H -0.4932(6) 0.2477(5) 0.3376(4) 0.062 Uiso 1 calc R . C1G C -0.4671(6) 0.0922(4) 0.1721(3) 0.0406(15) Uani 1 d . . C2G C -0.3917(7) 0.0262(5) 0.1663(3) 0.048(2) Uani 1 d . . H2GA H -0.3240(7) 0.0351(5) 0.1461(3) 0.058 Uiso 1 calc R . C3G C -0.4173(8) -0.0520(5) 0.1904(4) 0.060(2) Uani 1 d . . H3GA H -0.3669(8) -0.0961(5) 0.1862(4) 0.072 Uiso 1 calc R . C4G C -0.5175(8) -0.0659(5) 0.2210(4) 0.065(2) Uani 1 d . . H4GA H -0.5343(8) -0.1190(5) 0.2374(4) 0.077 Uiso 1 calc R . C5G C -0.5915(8) -0.0013(6) 0.2269(5) 0.068(2) Uani 1 d . . H5GA H -0.6589(8) -0.0107(6) 0.2474(5) 0.082 Uiso 1 calc R . C6G C -0.5672(7) 0.0790(5) 0.2026(4) 0.054(2) Uani 1 d . . H6GA H -0.6179(7) 0.1228(5) 0.2069(4) 0.065 Uiso 1 calc R . C1H C -0.4786(6) 0.1922(4) 0.0556(3) 0.0393(14) Uani 1 d . . C2H C -0.5037(9) 0.1191(5) 0.0303(4) 0.071(3) Uani 1 d . . H2HA H -0.4947(9) 0.0685(5) 0.0533(4) 0.085 Uiso 1 calc R . C3H C -0.5428(11) 0.1213(6) -0.0302(5) 0.093(4) Uani 1 d . . H3HA H -0.5608(11) 0.0722(6) -0.0474(5) 0.112 Uiso 1 calc R . C4H C -0.5549(9) 0.1963(6) -0.0646(4) 0.074(3) Uani 1 d . . H4HA H -0.5788(9) 0.1974(6) -0.1054(4) 0.089 Uiso 1 calc R . C5H C -0.5319(7) 0.2685(5) -0.0391(4) 0.052(2) Uani 1 d . . H5HA H -0.5406(7) 0.3191(5) -0.0622(4) 0.062 Uiso 1 calc R . C6H C -0.4958(5) 0.2665(4) 0.0212(3) 0.0393(14) Uani 1 d . . H6HA H -0.4827(5) 0.3163(4) 0.0391(3) 0.047 Uiso 1 calc R . C1I C -0.5249(5) 0.2717(4) 0.1684(3) 0.0359(13) Uani 1 d . . C2I C -0.6340(6) 0.2707(5) 0.1550(3) 0.043(2) Uani 1 d . . H2IA H -0.6585(6) 0.2295(5) 0.1310(3) 0.052 Uiso 1 calc R . C3I C -0.7062(6) 0.3318(5) 0.1776(4) 0.052(2) Uani 1 d . . H3IA H -0.7794(6) 0.3309(5) 0.1694(4) 0.063 Uiso 1 calc R . C4I C -0.6694(6) 0.3940(6) 0.2124(3) 0.055(2) Uani 1 d . . H4IA H -0.7175(6) 0.4355(6) 0.2266(3) 0.066 Uiso 1 calc R . C5I C -0.5633(7) 0.3946(5) 0.2258(4) 0.054(2) Uani 1 d . . H5IA H -0.5396(7) 0.4363(5) 0.2496(4) 0.065 Uiso 1 calc R . C6I C -0.4883(6) 0.3327(4) 0.2042(3) 0.0400(14) Uani 1 d . . H6IA H -0.4157(6) 0.3330(4) 0.2139(3) 0.048 Uiso 1 calc R . C1J C -0.2211(6) 0.1771(4) -0.0027(3) 0.0396(14) Uani 1 d . . C2J C -0.1916(7) 0.0968(5) 0.0220(4) 0.053(2) Uani 1 d . . H2JA H -0.1664(7) 0.0894(5) 0.0624(4) 0.063 Uiso 1 calc R . C3J C -0.2000(9) 0.0284(6) -0.0145(5) 0.075(3) Uani 1 d . . H3JA H -0.1815(9) -0.0247(6) 0.0021(5) 0.091 Uiso 1 calc R . C4J C -0.2356(10) 0.0388(6) -0.0749(5) 0.083(3) Uani 1 d . . H4JA H -0.2368(10) -0.0064(6) -0.1000(5) 0.099 Uiso 1 calc R . C5J C -0.2691(10) 0.1165(6) -0.0974(4) 0.079(3) Uani 1 d . . H5JA H -0.2984(10) 0.1231(6) -0.1368(4) 0.095 Uiso 1 calc R . C6J C -0.2601(7) 0.1859(5) -0.0620(4) 0.058(2) Uani 1 d . . H6JA H -0.2805(7) 0.2385(5) -0.0788(4) 0.069 Uiso 1 calc R . C1K C -0.2594(5) 0.3583(4) 0.0170(3) 0.0353(13) Uani 1 d . . C2K C -0.2429(6) 0.3857(5) -0.0461(4) 0.050(2) Uani 1 d . . H2KA H -0.1991(6) 0.3540(5) -0.0733(4) 0.059 Uiso 1 calc R . C3K C -0.2910(7) 0.4595(6) -0.0684(4) 0.063(2) Uani 1 d . . H3KA H -0.2819(7) 0.4764(6) -0.1110(4) 0.076 Uiso 1 calc R . C4K C -0.3533(7) 0.5089(5) -0.0274(5) 0.067(3) Uani 1 d . . H4KA H -0.3861(7) 0.5586(5) -0.0425(5) 0.080 Uiso 1 calc R . C5K C -0.3658(6) 0.4838(5) 0.0348(5) 0.061(2) Uani 1 d . . H5KA H -0.4051(6) 0.5179(5) 0.0624(5) 0.073 Uiso 1 calc R . C6K C -0.3205(5) 0.4075(4) 0.0582(4) 0.045(2) Uani 1 d . . H6KA H -0.3313(5) 0.3902(4) 0.1006(4) 0.053 Uiso 1 calc R . C1L C -0.0536(5) 0.2808(4) 0.0363(3) 0.0380(14) Uani 1 d . . C2L C 0.0211(6) 0.2197(6) 0.0203(5) 0.062(2) Uani 1 d . . H2LA H -0.0011(6) 0.1667(6) 0.0129(5) 0.075 Uiso 1 calc R . C3L C 0.1315(8) 0.2379(7) 0.0151(6) 0.083(3) Uani 1 d . . H3LA H 0.1820(8) 0.1963(7) 0.0037(6) 0.100 Uiso 1 calc R . C4L C 0.1666(7) 0.3131(7) 0.0259(4) 0.066(2) Uani 1 d . . H4LA H 0.2405(7) 0.3233(7) 0.0228(4) 0.079 Uiso 1 calc R . C5L C 0.0927(6) 0.3744(6) 0.0416(4) 0.056(2) Uani 1 d . . H5LA H 0.1160(6) 0.4273(6) 0.0482(4) 0.067 Uiso 1 calc R . C6L C -0.0183(6) 0.3583(5) 0.0478(4) 0.049(2) Uani 1 d . . H6LA H -0.0681(6) 0.4000(5) 0.0597(4) 0.059 Uiso 1 calc R . C1 C -0.0733(9) 0.0104(6) 0.1745(5) 0.074(3) Uani 1 d D . H1A H -0.1504(9) 0.0057(6) 0.1694(5) 0.089 Uiso 1 calc R 1 H1B H -0.0397(9) 0.0264(6) 0.1334(5) 0.089 Uiso 1 calc R 1 C2 C -0.0285(14) -0.0702(9) 0.1954(8) 0.132(5) Uiso 1 d D 1 H2A H -0.0674(14) -0.0880(9) 0.2345(8) 0.158 Uiso 1 calc R 1 H2B H 0.0465(14) -0.0635(9) 0.2049(8) 0.158 Uiso 1 calc R 1 C3 C -0.0314(34) -0.1372(15) 0.1515(16) 0.152(10) Uiso 0.50 d PD 1 H3A H -0.1061(34) -0.1412(15) 0.1403(16) 0.183 Uiso 0.50 calc PR 1 H3B H 0.0103(34) -0.1198(15) 0.1133(16) 0.183 Uiso 0.50 calc PR 1 C4 C 0.0073(29) -0.2193(17) 0.1708(16) 0.152(10) Uiso 0.50 d PD 1 H4A H 0.0025(29) -0.2553(17) 0.1368(16) 0.229 Uiso 0.50 calc PR 1 H4B H -0.0363(29) -0.2401(17) 0.2067(16) 0.229 Uiso 0.50 calc PR 1 H4C H 0.0815(29) -0.2175(17) 0.1818(16) 0.229 Uiso 0.50 calc PR 1 C3' C -0.0532(56) -0.1215(41) 0.1288(32) 0.220(21) Uiso 0.50 d PD 2 C4' C -0.1411(51) -0.1652(40) 0.1639(31) 0.220(21) Uiso 0.50 d PD 2 C5 C -0.0455(11) 0.0706(8) 0.3345(5) 0.092(4) Uani 1 d D . H5A H -0.0672(11) 0.1189(8) 0.3579(5) 0.111 Uiso 1 calc R 1 H5B H -0.1005(11) 0.0296(8) 0.3443(5) 0.111 Uiso 1 calc R 1 C6 C 0.0539(13) 0.0369(10) 0.3590(9) 0.133(5) Uiso 1 d D 1 H6A H 0.1093(13) 0.0741(10) 0.3415(9) 0.160 Uiso 1 calc R 1 H6B H 0.0470(13) 0.0458(10) 0.4038(9) 0.160 Uiso 1 calc R 1 C7 C 0.1005(24) -0.0413(16) 0.3552(16) 0.140(8) Uiso 0.50 d PD 1 H7A H 0.1199(24) -0.0492(16) 0.3111(16) 0.168 Uiso 0.50 calc PR 1 H7B H 0.0452(24) -0.0809(16) 0.3684(16) 0.168 Uiso 0.50 calc PR 1 C8 C 0.1996(25) -0.0644(20) 0.3920(17) 0.140(8) Uiso 0.50 d PD 1 H8A H 0.2223(25) -0.1210(20) 0.3851(17) 0.210 Uiso 0.50 calc PR 1 H8B H 0.1821(25) -0.0588(20) 0.4362(17) 0.210 Uiso 0.50 calc PR 1 H8C H 0.2572(25) -0.0281(20) 0.3782(17) 0.210 Uiso 0.50 calc PR 1 C7' C 0.0663(31) 0.0070(26) 0.4287(20) 0.158(10) Uiso 0.50 d PD 2 C8' C 0.1766(31) -0.0260(27) 0.4390(20) 0.158(10) Uiso 0.50 d PD 2 P5 P 0.6800(4) 0.3256(2) -0.24613(14) 0.0975(11) Uani 1 d D 1 F1 F 0.7287(13) 0.4024(9) -0.2839(7) 0.190(3) Uiso 0.70 d PD 1 F2 F 0.5822(12) 0.3906(10) -0.2220(7) 0.190(3) Uiso 0.70 d PD 1 F3 F 0.6207(13) 0.2601(9) -0.2022(7) 0.190(3) Uiso 0.70 d PD 1 F4 F 0.7676(12) 0.2687(10) -0.2698(7) 0.190(3) Uiso 0.70 d PD 1 F5 F 0.6080(13) 0.3123(10) -0.3010(7) 0.190(3) Uiso 0.70 d PD 1 F6 F 0.7405(13) 0.3482(10) -0.1889(7) 0.190(3) Uiso 0.70 d PD 1 F1A F 0.8026(15) 0.3445(14) -0.2835(9) 0.115(3) Uiso 0.30 d PD 2 F2A F 0.6692(18) 0.4185(11) -0.2326(10) 0.115(3) Uiso 0.30 d PD 2 F3A F 0.5747(15) 0.2987(14) -0.2112(10) 0.115(3) Uiso 0.30 d PD 2 F4A F 0.7067(18) 0.2279(11) -0.2617(10) 0.115(3) Uiso 0.30 d PD 2 F5A F 0.6351(17) 0.3415(13) -0.3140(8) 0.115(3) Uiso 0.30 d PD 2 F6A F 0.7533(17) 0.3063(13) -0.1855(9) 0.115(3) Uiso 0.30 d PD 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02595(12) 0.04582(15) 0.02406(11) -0.00628(9) -0.00263(8) -0.00578(9) Pt2 0.02911(12) 0.03601(13) 0.02533(11) -0.00656(8) -0.00095(8) -0.00546(9) Sn1 0.0446(3) 0.0525(3) 0.0548(3) -0.0052(2) -0.0094(2) -0.0002(2) Se1 0.0378(3) 0.0472(4) 0.0281(3) -0.0048(2) -0.0007(2) -0.0123(3) Se2 0.0292(3) 0.0494(4) 0.0288(3) -0.0081(2) 0.0002(2) -0.0067(2) Cl1 0.0454(12) 0.083(2) 0.150(3) -0.021(2) -0.0014(14) 0.0078(11) P1 0.0314(8) 0.0513(10) 0.0293(8) -0.0110(7) -0.0033(6) -0.0079(7) P2 0.0298(8) 0.0588(11) 0.0257(7) -0.0080(7) -0.0011(6) -0.0068(7) P3 0.0338(8) 0.0378(9) 0.0318(8) -0.0079(6) -0.0051(6) -0.0071(6) P4 0.0331(8) 0.0361(8) 0.0270(7) -0.0065(6) -0.0001(6) -0.0041(6) C1A 0.046(4) 0.058(4) 0.032(3) -0.011(3) 0.002(3) -0.011(3) C2A 0.050(4) 0.079(6) 0.050(4) -0.003(4) 0.008(4) -0.019(4) C3A 0.073(6) 0.100(8) 0.064(6) 0.011(5) 0.010(5) -0.026(6) C4A 0.114(9) 0.064(6) 0.052(5) -0.001(4) 0.002(5) -0.027(6) C5A 0.099(7) 0.059(5) 0.045(4) -0.002(4) -0.026(5) -0.013(5) C6A 0.058(5) 0.057(5) 0.052(4) -0.007(4) -0.021(4) -0.013(4) C1B 0.036(3) 0.061(5) 0.042(4) -0.019(3) -0.001(3) -0.012(3) C2B 0.052(4) 0.082(6) 0.038(4) -0.020(4) 0.000(3) -0.017(4) C3B 0.075(6) 0.089(7) 0.048(5) -0.034(5) 0.000(4) -0.014(5) C4B 0.083(7) 0.104(9) 0.075(7) -0.057(6) 0.018(6) -0.020(6) C5B 0.090(8) 0.071(7) 0.088(7) -0.036(6) 0.001(6) -0.002(5) C6B 0.064(5) 0.070(6) 0.055(5) -0.023(4) -0.005(4) -0.011(4) C1C 0.033(3) 0.069(5) 0.030(3) -0.012(3) -0.007(3) -0.012(3) C2C 0.036(4) 0.074(6) 0.053(4) -0.012(4) -0.011(3) -0.006(3) C3C 0.046(5) 0.088(7) 0.071(6) -0.008(5) -0.014(4) 0.008(4) C4C 0.033(4) 0.136(10) 0.053(5) -0.013(5) -0.010(4) -0.006(5) C5C 0.040(4) 0.120(8) 0.047(4) -0.032(5) -0.006(3) -0.012(5) C6C 0.039(4) 0.085(6) 0.045(4) -0.016(4) -0.005(3) -0.016(4) C1D 0.031(3) 0.058(4) 0.037(3) -0.020(3) -0.001(3) -0.011(3) C2D 0.035(4) 0.069(5) 0.046(4) -0.017(4) -0.004(3) -0.009(3) C3D 0.063(5) 0.051(5) 0.078(6) -0.020(4) -0.025(5) 0.008(4) C4D 0.044(4) 0.081(7) 0.075(6) -0.040(5) -0.019(4) 0.011(4) C5D 0.032(4) 0.101(7) 0.059(5) -0.047(5) -0.006(3) -0.005(4) C6D 0.037(4) 0.080(6) 0.041(4) -0.020(4) -0.003(3) -0.012(4) C1E 0.041(4) 0.085(6) 0.030(3) -0.003(3) -0.005(3) -0.012(4) C2E 0.050(5) 0.092(7) 0.045(4) 0.000(4) -0.006(3) -0.001(4) C3E 0.061(6) 0.127(10) 0.078(7) 0.005(7) -0.035(5) 0.001(6) C4E 0.092(8) 0.157(12) 0.040(5) 0.001(6) -0.031(5) -0.015(8) C5E 0.071(7) 0.166(12) 0.033(4) -0.019(6) -0.009(4) -0.018(7) C6E 0.061(5) 0.131(9) 0.032(4) -0.010(5) -0.002(4) -0.015(5) C1F 0.037(3) 0.058(4) 0.032(3) -0.010(3) 0.007(3) -0.009(3) C2F 0.075(6) 0.087(7) 0.059(5) 0.014(5) -0.010(5) -0.021(5) C3F 0.109(10) 0.071(7) 0.112(10) 0.032(7) -0.007(8) -0.028(7) C4F 0.078(8) 0.074(7) 0.121(10) 0.000(7) 0.008(7) -0.025(6) C5F 0.049(5) 0.082(7) 0.083(7) -0.012(5) 0.008(4) -0.014(5) C6F 0.034(4) 0.063(5) 0.056(4) -0.001(4) 0.004(3) -0.007(3) C1G 0.043(4) 0.043(4) 0.038(3) -0.007(3) -0.011(3) -0.013(3) C2G 0.053(4) 0.047(4) 0.046(4) -0.004(3) -0.011(3) -0.005(3) C3G 0.083(6) 0.041(4) 0.059(5) -0.008(4) -0.022(4) 0.000(4) C4G 0.086(7) 0.047(5) 0.063(5) 0.012(4) -0.028(5) -0.023(5) C5G 0.061(5) 0.071(6) 0.072(6) 0.013(5) -0.005(4) -0.029(5) C6G 0.049(4) 0.055(5) 0.058(5) 0.006(4) -0.004(4) -0.015(3) C1H 0.042(4) 0.043(4) 0.034(3) -0.007(3) -0.010(3) -0.005(3) C2H 0.115(8) 0.043(4) 0.060(5) -0.015(4) -0.044(5) 0.003(5) C3H 0.165(12) 0.056(6) 0.068(6) -0.023(5) -0.059(7) -0.008(6) C4H 0.122(9) 0.055(5) 0.049(5) -0.012(4) -0.038(5) 0.007(5) C5H 0.060(5) 0.047(4) 0.049(4) 0.000(3) -0.016(4) 0.002(3) C6H 0.037(3) 0.040(4) 0.042(3) -0.008(3) -0.008(3) -0.004(3) C1I 0.034(3) 0.040(4) 0.034(3) -0.003(3) -0.001(2) -0.002(3) C2I 0.042(4) 0.050(4) 0.040(3) -0.007(3) -0.003(3) -0.002(3) C3I 0.033(4) 0.075(5) 0.048(4) -0.004(4) -0.004(3) 0.010(3) C4I 0.049(4) 0.078(6) 0.037(4) -0.018(4) -0.002(3) 0.016(4) C5I 0.061(5) 0.063(5) 0.041(4) -0.017(3) -0.009(3) 0.004(4) C6I 0.044(4) 0.040(4) 0.037(3) -0.009(3) -0.002(3) -0.002(3) C1J 0.042(4) 0.045(4) 0.033(3) -0.011(3) 0.003(3) -0.009(3) C2J 0.066(5) 0.043(4) 0.048(4) -0.009(3) 0.001(4) -0.005(3) C3J 0.110(8) 0.040(5) 0.079(6) -0.020(4) -0.002(6) -0.003(5) C4J 0.126(9) 0.061(6) 0.066(6) -0.036(5) -0.001(6) -0.022(6) C5J 0.123(9) 0.069(6) 0.050(5) -0.027(5) -0.012(5) -0.010(6) C6J 0.076(6) 0.055(5) 0.044(4) -0.011(3) -0.011(4) -0.005(4) C1K 0.034(3) 0.037(3) 0.036(3) 0.001(3) -0.007(2) -0.005(2) C2K 0.048(4) 0.053(5) 0.046(4) 0.003(3) 0.000(3) -0.001(3) C3K 0.063(5) 0.063(5) 0.064(5) 0.022(4) -0.021(4) -0.014(4) C4K 0.054(5) 0.044(5) 0.104(8) 0.017(5) -0.030(5) -0.004(4) C5K 0.041(4) 0.044(4) 0.101(7) -0.018(4) -0.009(4) -0.002(3) C6K 0.035(3) 0.044(4) 0.055(4) -0.010(3) -0.002(3) -0.004(3) C1L 0.036(3) 0.052(4) 0.027(3) -0.005(3) 0.002(2) -0.004(3) C2L 0.035(4) 0.059(5) 0.093(7) -0.013(5) 0.000(4) 0.000(3) C3L 0.045(5) 0.075(7) 0.130(10) -0.023(6) 0.005(5) 0.007(5) C4L 0.032(4) 0.094(7) 0.071(6) -0.006(5) -0.002(4) -0.004(4) C5L 0.043(4) 0.071(5) 0.057(5) -0.003(4) -0.006(3) -0.027(4) C6L 0.041(4) 0.055(4) 0.050(4) -0.010(3) 0.003(3) -0.006(3) C1 0.087(7) 0.058(6) 0.079(6) -0.022(5) -0.013(5) 0.016(5) C5 0.123(10) 0.088(8) 0.066(6) 0.004(6) -0.031(6) 0.028(7) P5 0.158(3) 0.078(2) 0.061(2) 0.0033(14) -0.030(2) -0.037(2) _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 2.285(2) . ? Pt1 P1 2.314(2) . ? Pt1 Se1 2.4663(9) . ? Pt1 Se2 2.4969(8) . ? Pt2 P4 2.288(2) . ? Pt2 P3 2.301(2) . ? Pt2 Se1 2.4599(9) . ? Pt2 Se2 2.4897(8) . ? Sn1 C5 2.124(10) . ? Sn1 C1 2.141(9) . ? Sn1 Cl1 2.475(3) . ? Sn1 Se2 2.5919(11) . ? Sn1 Se1 2.9349(10) . ? P1 C1B 1.829(7) . ? P1 C1C 1.830(7) . ? P1 C1A 1.827(7) . ? P2 C1D 1.818(8) . ? P2 C1F 1.821(7) . ? P2 C1E 1.828(7) . ? P3 C1G 1.831(7) . ? P3 C1I 1.833(7) . ? P3 C1H 1.836(7) . ? P4 C1K 1.809(7) . ? P4 C1J 1.830(7) . ? P4 C1L 1.835(7) . ? C1A C2A 1.39 . ? C1A C6A 1.375(10) . ? C2A C3A 1.380(12) . ? C3A C4A 1.353(15) . ? C4A C5A 1.360(13) . ? C5A C6A 1.395(11) . ? C1B C6B 1.376(12) . ? C1B C2B 1.403(10) . ? C2B C3B 1.365(11) . ? C3B C4B 1.32(2) . ? C4B C5B 1.40(2) . ? C5B C6B 1.402(12) . ? C1C C2C 1.358(11) . ? C1C C6C 1.401(10) . ? C2C C3C 1.397(11) . ? C3C C4C 1.371(14) . ? C4C C5C 1.375(15) . ? C5C C6C 1.385(12) . ? C1D C2D 1.364(11) . ? C1D C6D 1.404(9) . ? C2D C3D 1.394(11) . ? C3D C4D 1.392(13) . ? C4D C5D 1.370(14) . ? C5D C6D 1.382(12) . ? C1E C2E 1.379(11) . ? C1E C6E 1.390(11) . ? C2E C3E 1.392(12) . ? C3E C4E 1.35(2) . ? C4E C5E 1.37(2) . ? C5E C6E 1.389(12) . ? C1F C2F 1.372(12) . ? C1F C6F 1.380(10) . ? C2F C3F 1.379(14) . ? C3F C4F 1.40(2) . ? C4F C5F 1.35(2) . ? C5F C6F 1.399(12) . ? C1G C6G 1.380(10) . ? C1G C2G 1.392(10) . ? C2G C3G 1.373(11) . ? C3G C4G 1.383(13) . ? C4G C5G 1.365(14) . ? C5G C6G 1.400(11) . ? C1H C2H 1.378(10) . ? C1H C6H 1.379(10) . ? C2H C3H 1.396(12) . ? C3H C4H 1.380(13) . ? C4H C5H 1.359(11) . ? C5H C6H 1.379(10) . ? C1I C6I 1.382(9) . ? C1I C2I 1.393(9) . ? C2I C3I 1.391(10) . ? C3I C4I 1.385(12) . ? C4I C5I 1.355(11) . ? C5I C6I 1.414(10) . ? C1J C6J 1.372(10) . ? C1J C2J 1.407(11) . ? C2J C3J 1.395(11) . ? C3J C4J 1.378(15) . ? C4J C5J 1.369(15) . ? C5J C6J 1.395(11) . ? C1K C6K 1.388(9) . ? C1K C2K 1.393(9) . ? C2K C3K 1.378(11) . ? C3K C4K 1.395(14) . ? C4K C5K 1.362(14) . ? C5K C6K 1.405(11) . ? C1L C2L 1.368(10) . ? C1L C6L 1.378(10) . ? C2L C3L 1.401(12) . ? C3L C4L 1.339(14) . ? C4L C5L 1.363(13) . ? C5L C6L 1.400(10) . ? C1 C2 1.446(14) . ? C2 C3 1.47(2) . ? C3 C4 1.43(2) . ? C3' C4' 1.46(3) . ? C5 C6 1.434(14) . ? C6 C7 1.37(2) . ? C7 C8 1.51(2) . ? C7' C8' 1.46(2) . ? P5 F4 1.476(13) . ? P5 F6 1.532(13) . ? P5 F5 1.536(13) . ? P5 F3 1.544(13) . ? P5 F1 1.554(13) . ? P5 F2 1.647(13) . ? 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 99.02(6) . . ? P2 Pt1 Se1 91.61(5) . . ? P1 Pt1 Se1 169.35(4) . . ? P2 Pt1 Se2 170.70(5) . . ? P1 Pt1 Se2 89.73(5) . . ? Se1 Pt1 Se2 79.67(3) . . ? P4 Pt2 P3 98.56(6) . . ? P4 Pt2 Se1 169.95(5) . . ? P3 Pt2 Se1 88.64(5) . . ? P4 Pt2 Se2 93.80(5) . . ? P3 Pt2 Se2 166.11(4) . . ? Se1 Pt2 Se2 79.94(3) . . ? C5 Sn1 C1 116.7(5) . . ? C5 Sn1 Cl1 97.9(4) . . ? C1 Sn1 Cl1 94.8(3) . . ? C5 Sn1 Se2 124.2(3) . . ? C1 Sn1 Se2 117.7(3) . . ? Cl1 Sn1 Se2 89.36(8) . . ? C5 Sn1 Se1 89.0(3) . . ? C1 Sn1 Se1 100.4(3) . . ? Cl1 Sn1 Se1 158.32(7) . . ? Se2 Sn1 Se1 69.93(3) . . ? Pt2 Se1 Pt1 87.59(3) . . ? Pt2 Se1 Sn1 81.94(3) . . ? Pt1 Se1 Sn1 81.10(3) . . ? Pt2 Se2 Pt1 86.26(3) . . ? Pt2 Se2 Sn1 88.77(3) . . ? Pt1 Se2 Sn1 87.80(3) . . ? C1B P1 C1C 101.3(3) . . ? C1B P1 C1A 100.7(3) . . ? C1C P1 C1A 106.5(3) . . ? C1B P1 Pt1 122.5(2) . . ? C1C P1 Pt1 112.7(3) . . ? C1A P1 Pt1 111.4(2) . . ? C1D P2 C1F 102.1(3) . . ? C1D P2 C1E 107.9(4) . . ? C1F P2 C1E 103.6(4) . . ? C1D P2 Pt1 115.9(2) . . ? C1F P2 Pt1 114.3(2) . . ? C1E P2 Pt1 111.9(2) . . ? C1G P3 C1I 107.1(3) . . ? C1G P3 C1H 103.5(3) . . ? C1I P3 C1H 99.8(3) . . ? C1G P3 Pt2 112.1(2) . . ? C1I P3 Pt2 112.2(2) . . ? C1H P3 Pt2 120.8(2) . . ? C1K P4 C1J 110.5(3) . . ? C1K P4 C1L 101.7(3) . . ? C1J P4 C1L 104.2(3) . . ? C1K P4 Pt2 116.1(2) . . ? C1J P4 Pt2 109.6(2) . . ? C1L P4 Pt2 113.9(2) . . ? C2A C1A C6A 118.9(7) . . ? C2A C1A P1 120.8(6) . . ? C6A C1A P1 119.9(5) . . ? C3A C2A C1A 119.5(8) . . ? C2A C3A C4A 121.7(9) . . ? C3A C4A C5A 119.2(9) . . ? C6A C5A C4A 120.8(9) . . ? C5A C6A C1A 119.9(8) . . ? C6B C1B C2B 118.3(7) . . ? C6B C1B P1 121.6(6) . . ? C2B C1B P1 120.2(7) . . ? C3B C2B C1B 120.6(9) . . ? C4B C3B C2B 121.4(9) . . ? C3B C4B C5B 120.6(9) . . ? C4B C5B C6B 119.0(11) . . ? C1B C6B C5B 120.0(9) . . ? C2C C1C C6C 119.9(7) . . ? C2C C1C P1 120.5(5) . . ? C6C C1C P1 119.6(6) . . ? C1C C2C C3C 120.4(8) . . ? C4C C3C C2C 120.0(9) . . ? C3C C4C C5C 119.8(8) . . ? C4C C5C C6C 120.6(8) . . ? C5C C6C C1C 119.2(9) . . ? C2D C1D C6D 119.3(7) . . ? C2D C1D P2 119.9(5) . . ? C6D C1D P2 120.7(6) . . ? C1D C2D C3D 121.3(8) . . ? C4D C3D C2D 119.0(9) . . ? C5D C4D C3D 120.0(8) . . ? C4D C5D C6D 121.0(8) . . ? C5D C6D C1D 119.4(8) . . ? C2E C1E C6E 118.6(7) . . ? C2E C1E P2 118.3(6) . . ? C6E C1E P2 123.1(7) . . ? C1E C2E C3E 120.1(9) . . ? C4E C3E C2E 120.4(10) . . ? C3E C4E C5E 121.0(9) . . ? C4E C5E C6E 119.2(9) . . ? C5E C6E C1E 120.8(10) . . ? C2F C1F C6F 118.6(8) . . ? C2F C1F P2 121.7(6) . . ? C6F C1F P2 119.3(6) . . ? C1F C2F C3F 120.6(10) . . ? C2F C3F C4F 119.9(11) . . ? C5F C4F C3F 120.1(10) . . ? C4F C5F C6F 119.1(10) . . ? C1F C6F C5F 121.6(8) . . ? C6G C1G C2G 119.9(7) . . ? C6G C1G P3 122.7(6) . . ? C2G C1G P3 117.4(5) . . ? C3G C2G C1G 119.9(8) . . ? C2G C3G C4G 120.6(8) . . ? C5G C4G C3G 119.6(8) . . ? C4G C5G C6G 120.8(9) . . ? C1G C6G C5G 119.2(8) . . ? C2H C1H C6H 119.0(6) . . ? C2H C1H P3 121.6(6) . . ? C6H C1H P3 119.3(5) . . ? C1H C2H C3H 119.5(8) . . ? C4H C3H C2H 120.1(8) . . ? C5H C4H C3H 120.3(8) . . ? C4H C5H C6H 119.6(7) . . ? C5H C6H C1H 121.3(6) . . ? C6I C1I C2I 120.3(6) . . ? C6I C1I P3 120.4(5) . . ? C2I C1I P3 119.2(5) . . ? C3I C2I C1I 119.6(7) . . ? C4I C3I C2I 120.1(7) . . ? C5I C4I C3I 120.2(7) . . ? C4I C5I C6I 120.9(7) . . ? C1I C6I C5I 118.7(7) . . ? C6J C1J C2J 118.8(7) . . ? C6J C1J P4 126.0(6) . . ? C2J C1J P4 115.2(5) . . ? C3J C2J C1J 119.8(8) . . ? C4J C3J C2J 120.6(9) . . ? C5J C4J C3J 119.2(8) . . ? C4J C5J C6J 121.0(9) . . ? C1J C6J C5J 120.4(9) . . ? C6K C1K C2K 119.8(7) . . ? C6K C1K P4 118.1(5) . . ? C2K C1K P4 122.1(5) . . ? C3K C2K C1K 120.3(8) . . ? C2K C3K C4K 120.1(8) . . ? C5K C4K C3K 119.6(8) . . ? C4K C5K C6K 121.2(8) . . ? C1K C6K C5K 118.8(7) . . ? C2L C1L C6L 119.1(7) . . ? C2L C1L P4 122.4(6) . . ? C6L C1L P4 118.4(5) . . ? C1L C2L C3L 119.1(8) . . ? C4L C3L C2L 122.2(9) . . ? C3L C4L C5L 119.1(8) . . ? C4L C5L C6L 120.3(8) . . ? C1L C6L C5L 120.1(7) . . ? C2 C1 Sn1 114.4(9) . . ? C1 C2 C3 116.9(17) . . ? C4 C3 C2 119.3(26) . . ? C6 C5 Sn1 119.9(11) . . ? C7 C6 C5 129.5(19) . . ? C6 C7 C8 119.0(24) . . ? F4 P5 F6 94.5(8) . . ? F4 P5 F5 93.2(8) . . ? F6 P5 F5 172.2(9) . . ? F4 P5 F3 96.5(8) . . ? F6 P5 F3 87.6(7) . . ? F5 P5 F3 92.6(8) . . ? F4 P5 F1 92.7(8) . . ? F6 P5 F1 88.9(7) . . ? F5 P5 F1 89.7(7) . . ? F3 P5 F1 170.4(8) . . ? F4 P5 F2 178.1(8) . . ? F6 P5 F2 86.7(7) . . ? F5 P5 F2 85.5(7) . . ? F3 P5 F2 85.0(7) . . ? F1 P5 F2 85.9(7) . . ? _refine_diff_density_max 1.844 _refine_diff_density_min -0.956 _refine_diff_density_rms 0.191