# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1656 data_r _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum ; 'C79 H77.50 Cl F13.50 I2 O17.50 P6 Pt4 S4.50' ; _chemical_formula_weight 2963.11 _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' 'O' 'O' 0.0106 0.0060 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 '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 14.5298(2) _cell_length_b 18.5066(2) _cell_length_c 18.7347(3) _cell_angle_alpha 104.854(1) _cell_angle_beta 96.059(1) _cell_angle_gamma 99.961(1) _cell_volume 4736.13(11) _cell_formula_units_Z 2 _cell_measurement_temperature 218(2) _cell_measurement_reflns_used 72699 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.078 _exptl_crystal_density_method ? _exptl_crystal_F_000 2820 _exptl_absorpt_coefficient_mu 6.858 _exptl_absorpt_correction_type 'multiscan, SORTAV' _exptl_absorpt_correction_T_min 0.841 _exptl_absorpt_correction_T_max 1.293 _exptl_special_details ; ? ; _diffrn_ambient_temperature 218(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 'Kappa CCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 83252 _diffrn_reflns_av_R_equivalents 0.0661 _diffrn_reflns_av_sigmaI/netI 0.0351 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 23.50 _reflns_number_total 14013 _reflns_number_observed 12327 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement ? _computing_data_reduction 'DENZO and SCALEPAK' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; 1:1 disordering by overlaying of one CH2Cl2 and the free acid F3C- SO3H, hydrogen atoms at water and free acid-molecules could not be detected; hydrid-anions at Pt-atoms were refined isotropically ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+28.2637P] 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, refined at Pt-atoms' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13624 _refine_ls_number_parameters 1147 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0399 _refine_ls_R_factor_obs 0.0326 _refine_ls_wR_factor_all 0.0826 _refine_ls_wR_factor_obs 0.0767 _refine_ls_goodness_of_fit_all 1.017 _refine_ls_goodness_of_fit_obs 1.042 _refine_ls_restrained_S_all 1.046 _refine_ls_restrained_S_obs 1.043 _refine_ls_shift/esd_max 0.006 _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 H1 H 0.0338(49) 0.0769(39) 0.0943(39) 0.041(20) Uiso 1 d . . H2 H -0.0825(54) 0.1702(43) 0.0778(44) 0.054(23) Uiso 1 d . . Pt1 Pt 0.02046(2) 0.090979(13) 0.188690(14) 0.02243(7) Uani 1 d . . Pt2 Pt -0.09965(2) 0.199276(13) 0.163300(15) 0.02326(7) Uani 1 d . . Pt3 Pt -0.00633(2) 0.239098(13) 0.052889(14) 0.02155(7) Uani 1 d . . Pt4 Pt 0.12736(2) 0.141482(13) 0.088345(14) 0.02188(7) Uani 1 d . . I1 I -0.16612(3) 0.04480(2) 0.12503(3) 0.02879(11) Uani 1 d . . I2 I 0.01336(3) 0.10961(2) -0.04584(2) 0.02771(11) Uani 1 d . . P1 P -0.01943(12) 0.09347(9) 0.30478(10) 0.0256(4) Uani 1 d . . P2 P -0.14015(13) 0.21387(10) 0.27918(10) 0.0269(4) Uani 1 d . . P3 P 0.09946(12) 0.30929(9) 0.00269(10) 0.0231(4) Uani 1 d . . P4 P 0.24634(12) 0.21566(9) 0.05227(10) 0.0234(4) Uani 1 d . . P5 P 0.17794(12) 0.11803(10) 0.19606(10) 0.0257(4) Uani 1 d . . P6 P -0.06664(12) 0.31432(9) 0.14198(10) 0.0232(4) Uani 1 d . . S1 S 0.5325(2) -0.0579(2) 0.3247(2) 0.0793(8) Uani 1 d . . S2 S -0.2032(3) 0.1940(2) 0.5630(2) 0.0843(9) Uani 1 d . . S3 S 0.4197(2) 0.3650(2) -0.1306(2) 0.0971(10) Uani 1 d . . S4 S 0.4457(3) 0.6082(2) 0.4008(2) 0.1127(12) Uani 1 d . . C1 C 0.6545(10) -0.0566(10) 0.3448(8) 0.101(4) Uani 1 d . . C2 C -0.1915(9) 0.1044(8) 0.5826(7) 0.083(3) Uani 1 d . . C3 C 0.3551(12) 0.3049(8) -0.1853(23) 0.268(21) Uani 1 d . . C4 C 0.3697(6) 0.6050(6) 0.4521(5) 0.060(3) Uani 1 d . . O1 O 0.4991(6) -0.1168(5) 0.2593(6) 0.120(3) Uani 1 d . . O2 O 0.5325(9) 0.0157(6) 0.3126(8) 0.167(5) Uani 1 d . . O3 O 0.4968(9) -0.0674(9) 0.3863(7) 0.182(6) Uani 1 d . . O4 O -0.1121(10) 0.2396(7) 0.5848(6) 0.192(7) Uani 1 d . . O5 O -0.2741(12) 0.2139(8) 0.6064(7) 0.197(7) Uani 1 d . . O6 O -0.2378(6) 0.1718(4) 0.4843(4) 0.087(2) Uani 1 d . . O7 O 0.4531(16) 0.4329(8) -0.1433(11) 0.296(12) Uani 1 d . . O8 O 0.3771(15) 0.3960(14) -0.0668(10) 0.332(15) Uani 1 d . . O9 O 0.4816(10) 0.3165(8) -0.1167(8) 0.183(6) Uani 1 d . . O10 O 0.5055(11) 0.5541(10) 0.4063(10) 0.232(8) Uani 1 d . . O11 O 0.4810(11) 0.6854(6) 0.4395(8) 0.217(8) Uani 1 d . . O12 O 0.3774(7) 0.5884(5) 0.3355(6) 0.147(5) Uani 1 d . . F1 F 0.6998(8) -0.0008(8) 0.3980(8) 0.228(7) Uani 1 d . . F2 F 0.6696(7) -0.1174(8) 0.3625(8) 0.176(5) Uani 1 d . . F3 F 0.7000(6) -0.0551(7) 0.2888(6) 0.172(5) Uani 1 d . . F4 F -0.2733(7) 0.0589(5) 0.5683(6) 0.144(4) Uani 1 d . . F5 F -0.1390(8) 0.0707(7) 0.5428(5) 0.171(5) Uani 1 d . . F6 F -0.1560(6) 0.1177(5) 0.6545(4) 0.111(2) Uani 1 d . . F7 F 0.3159(14) 0.2404(8) -0.2077(8) 0.262(9) Uani 1 d . . F8 F 0.4054(10) 0.2881(11) -0.2678(8) 0.244(8) Uani 1 d . . F9 F 0.2851(9) 0.3276(8) -0.2433(8) 0.204(5) Uani 1 d . . F10 F 0.3040(8) 0.6314(8) 0.4696(6) 0.183(5) Uani 1 d . . F11 F 0.3266(9) 0.5163(8) 0.4486(7) 0.219(6) Uani 1 d . . F12 F 0.4143(7) 0.5920(8) 0.5339(7) 0.193(5) Uani 1 d . . C12 C -0.1270(5) 0.1322(4) 0.3165(4) 0.028(2) Uani 1 d . . H12A H -0.1303 0.1479 0.3701 0.034 Uiso 1 calc . . H12B H -0.1817 0.0906 0.2929 0.034 Uiso 1 calc . . C34 C 0.2007(5) 0.2633(3) -0.0149(4) 0.0248(15) Uani 1 d . . H34A H 0.2531 0.3024 -0.0190 0.030 Uiso 1 calc . . H34B H 0.1831 0.2253 -0.0639 0.030 Uiso 1 calc . . C101 C -0.0519(5) -0.0026(4) 0.3154(4) 0.029(2) Uani 1 d . . C102 C -0.0596(6) -0.0662(4) 0.2555(4) 0.045(2) Uani 1 d . . H102 H -0.0501 -0.0605 0.2082 0.054 Uiso 1 calc . . C103 C -0.0814(7) -0.1384(4) 0.2652(5) 0.055(2) Uani 1 d . . H103 H -0.0845 -0.1816 0.2249 0.066 Uiso 1 calc . . C104 C -0.0984(7) -0.1472(5) 0.3329(5) 0.056(2) Uani 1 d . . H104 H -0.1154 -0.1966 0.3386 0.067 Uiso 1 calc . . C105 C -0.0907(7) -0.0842(5) 0.3934(5) 0.058(2) Uani 1 d . . H105 H -0.1012 -0.0905 0.4403 0.069 Uiso 1 calc . . C106 C -0.0674(6) -0.0114(4) 0.3843(4) 0.044(2) Uani 1 d . . H106 H -0.0622 0.0318 0.4251 0.053 Uiso 1 calc . . C107 C 0.0655(5) 0.1408(4) 0.3881(4) 0.029(2) Uani 1 d . . C108 C 0.1481(5) 0.1117(5) 0.3963(4) 0.040(2) Uani 1 d . . H108 H 0.1561 0.0690 0.3594 0.048 Uiso 1 calc . . C109 C 0.2172(6) 0.1449(5) 0.4579(5) 0.050(2) Uani 1 d . . H109 H 0.2718 0.1246 0.4628 0.061 Uiso 1 calc . . C110 C 0.2070(7) 0.2078(5) 0.5125(5) 0.054(2) Uani 1 d . . H110 H 0.2556 0.2313 0.5534 0.065 Uiso 1 calc . . C111 C 0.1258(7) 0.2360(5) 0.5069(5) 0.053(2) Uani 1 d . . H111 H 0.1179 0.2777 0.5450 0.063 Uiso 1 calc . . C112 C 0.0551(6) 0.2028(4) 0.4449(4) 0.042(2) Uani 1 d . . H112 H -0.0001 0.2224 0.4414 0.051 Uiso 1 calc . . C201 C -0.2637(5) 0.2176(4) 0.2693(4) 0.037(2) Uani 1 d . . C202 C -0.3359(6) 0.1537(5) 0.2527(5) 0.051(2) Uani 1 d . . H202 H -0.3224 0.1064 0.2548 0.061 Uiso 1 calc . . C203 C -0.4293(6) 0.1596(6) 0.2327(7) 0.072(3) Uani 1 d . . H203 H -0.4782 0.1159 0.2208 0.087 Uiso 1 calc . . C204 C -0.4498(7) 0.2281(7) 0.2305(6) 0.069(3) Uani 1 d . . H204 H -0.5127 0.2317 0.2174 0.083 Uiso 1 calc . . C205 C -0.3791(7) 0.2914(6) 0.2472(6) 0.066(3) Uani 1 d . . H205 H -0.3933 0.3388 0.2461 0.080 Uiso 1 calc . . C206 C -0.2870(6) 0.2858(5) 0.2656(6) 0.056(2) Uani 1 d . . H206 H -0.2387 0.3296 0.2760 0.067 Uiso 1 calc . . C207 C -0.0832(5) 0.2962(4) 0.3555(4) 0.033(2) Uani 1 d . . C208 C -0.1258(7) 0.3155(5) 0.4196(5) 0.051(2) Uani 1 d . . H208 H -0.1874 0.2898 0.4199 0.061 Uiso 1 calc . . C209 C -0.0779(9) 0.3719(6) 0.4818(5) 0.069(3) Uani 1 d . . H209 H -0.1066 0.3842 0.5248 0.082 Uiso 1 calc . . C210 C 0.0116(9) 0.4102(5) 0.4817(5) 0.068(3) Uani 1 d . . H210 H 0.0443 0.4482 0.5247 0.081 Uiso 1 calc . . C211 C 0.0539(7) 0.3932(5) 0.4185(5) 0.056(2) Uani 1 d . . H211 H 0.1146 0.4206 0.4182 0.068 Uiso 1 calc . . C212 C 0.0069(5) 0.3360(4) 0.3556(4) 0.036(2) Uani 1 d . . H212 H 0.0362 0.3241 0.3129 0.044 Uiso 1 calc . . C301 C 0.0498(5) 0.3101(3) -0.0909(4) 0.0251(15) Uani 1 d . . C302 C 0.1062(5) 0.3477(4) -0.1313(4) 0.035(2) Uani 1 d . . H302 H 0.1690 0.3724 -0.1104 0.042 Uiso 1 calc . . C303 C 0.0703(6) 0.3486(5) -0.2017(5) 0.046(2) Uani 1 d . . H303 H 0.1086 0.3741 -0.2289 0.055 Uiso 1 calc . . C304 C -0.0218(7) 0.3123(5) -0.2328(4) 0.050(2) Uani 1 d . . H304 H -0.0457 0.3130 -0.2812 0.060 Uiso 1 calc . . C305 C -0.0794(6) 0.2746(4) -0.1932(5) 0.047(2) Uani 1 d . . H305 H -0.1422 0.2498 -0.2143 0.057 Uiso 1 calc . . C306 C -0.0425(5) 0.2742(4) -0.1213(4) 0.035(2) Uani 1 d . . H306 H -0.0808 0.2493 -0.0937 0.042 Uiso 1 calc . . C307 C 0.1450(5) 0.4101(3) 0.0497(4) 0.0253(15) Uani 1 d . . C308 C 0.2397(5) 0.4426(4) 0.0780(4) 0.035(2) Uani 1 d . . H308 H 0.2853 0.4121 0.0723 0.042 Uiso 1 calc . . C309 C 0.2670(5) 0.5200(4) 0.1146(5) 0.045(2) Uani 1 d . . H309 H 0.3310 0.5419 0.1340 0.054 Uiso 1 calc . . C310 C 0.1999(6) 0.5647(4) 0.1225(5) 0.042(2) Uani 1 d . . H310 H 0.2183 0.6171 0.1476 0.051 Uiso 1 calc . . C311 C 0.1058(6) 0.5328(4) 0.0937(4) 0.041(2) Uani 1 d . . H311 H 0.0605 0.5637 0.0992 0.049 Uiso 1 calc . . C312 C 0.0780(5) 0.4561(4) 0.0571(4) 0.029(2) Uani 1 d . . H312 H 0.0140 0.4347 0.0371 0.035 Uiso 1 calc . . C401 C 0.3246(5) 0.1607(4) 0.0034(4) 0.031(2) Uani 1 d . . C402 C 0.3839(6) 0.1306(5) 0.0456(5) 0.053(2) Uani 1 d . . H402 H 0.3792 0.1363 0.0964 0.064 Uiso 1 calc . . C403 C 0.4495(7) 0.0924(6) 0.0141(7) 0.073(3) Uani 1 d . . H403 H 0.4904 0.0732 0.0434 0.088 Uiso 1 calc . . C404 C 0.4549(7) 0.0826(5) -0.0592(6) 0.064(3) Uani 1 d . . H404 H 0.4994 0.0562 -0.0808 0.077 Uiso 1 calc . . C405 C 0.3974(8) 0.1102(6) -0.1017(6) 0.066(3) Uani 1 d . . H405 H 0.4023 0.1032 -0.1525 0.079 Uiso 1 calc . . C406 C 0.3308(6) 0.1490(5) -0.0710(5) 0.049(2) Uani 1 d . . H406 H 0.2899 0.1672 -0.1013 0.058 Uiso 1 calc . . C407 C 0.3273(5) 0.2935(4) 0.1209(4) 0.027(2) Uani 1 d . . C408 C 0.4112(5) 0.3281(4) 0.1017(5) 0.042(2) Uani 1 d . . H408 H 0.4287 0.3070 0.0552 0.050 Uiso 1 calc . . C409 C 0.4677(5) 0.3923(4) 0.1504(6) 0.050(2) Uani 1 d . . H409 H 0.5232 0.4159 0.1368 0.060 Uiso 1 calc . . C410 C 0.4432(6) 0.4228(5) 0.2200(6) 0.057(3) Uani 1 d . . H410 H 0.4820 0.4672 0.2532 0.068 Uiso 1 calc . . C411 C 0.3633(7) 0.3887(5) 0.2402(5) 0.051(2) Uani 1 d . . H411 H 0.3477 0.4089 0.2877 0.061 Uiso 1 calc . . C412 C 0.3048(5) 0.3238(4) 0.1906(4) 0.035(2) Uani 1 d . . H412 H 0.2495 0.3004 0.2046 0.043 Uiso 1 calc . . C501 C 0.2297(5) 0.0335(4) 0.1777(4) 0.033(2) Uani 1 d . . C502 C 0.2565(7) 0.0004(6) 0.2323(6) 0.064(3) Uani 1 d . . H502 H 0.2545 0.0247 0.2826 0.076 Uiso 1 calc . . C503 C 0.2863(8) -0.0683(7) 0.2142(7) 0.084(4) Uani 1 d . . H503 H 0.3026 -0.0907 0.2522 0.101 Uiso 1 calc . . C504 C 0.2922(8) -0.1039(6) 0.1421(7) 0.073(3) Uani 1 d . . H504 H 0.3128 -0.1504 0.1305 0.087 Uiso 1 calc . . C505 C 0.2682(7) -0.0718(5) 0.0867(5) 0.058(2) Uani 1 d . . H505 H 0.2741 -0.0953 0.0371 0.070 Uiso 1 calc . . C506 C 0.2348(5) -0.0038(4) 0.1039(5) 0.041(2) Uani 1 d . . H506 H 0.2155 0.0169 0.0654 0.049 Uiso 1 calc . . C507 C 0.2487(5) 0.1863(4) 0.2761(4) 0.032(2) Uani 1 d . . C508 C 0.3433(6) 0.1855(5) 0.3000(5) 0.051(2) Uani 1 d . . H508 H 0.3715 0.1468 0.2740 0.062 Uiso 1 calc . . C509 C 0.3957(7) 0.2422(7) 0.3624(6) 0.071(3) Uani 1 d . . H509 H 0.4589 0.2414 0.3784 0.085 Uiso 1 calc . . C510 C 0.3550(8) 0.2989(7) 0.4004(6) 0.075(3) Uani 1 d . . H510 H 0.3906 0.3368 0.4424 0.090 Uiso 1 calc . . C511 C 0.2626(7) 0.3007(5) 0.3776(5) 0.055(2) Uani 1 d . . H511 H 0.2354 0.3398 0.4043 0.067 Uiso 1 calc . . C512 C 0.2092(5) 0.2457(4) 0.3159(4) 0.039(2) Uani 1 d . . H512 H 0.1463 0.2479 0.3005 0.047 Uiso 1 calc . . C601 C -0.1721(5) 0.3405(4) 0.1035(4) 0.032(2) Uani 1 d . . C602 C -0.2548(5) 0.2838(4) 0.0772(5) 0.044(2) Uani 1 d . . H602 H -0.2567 0.2349 0.0836 0.053 Uiso 1 calc . . C603 C -0.3340(6) 0.3005(6) 0.0417(6) 0.061(3) Uani 1 d . . H603 H -0.3897 0.2625 0.0242 0.073 Uiso 1 calc . . C604 C -0.3321(7) 0.3712(6) 0.0320(5) 0.060(3) Uani 1 d . . H604 H -0.3862 0.3816 0.0077 0.072 Uiso 1 calc . . C605 C -0.2517(7) 0.4270(5) 0.0576(5) 0.053(2) Uani 1 d . . H605 H -0.2509 0.4757 0.0509 0.064 Uiso 1 calc . . C606 C -0.1712(6) 0.4123(4) 0.0935(4) 0.038(2) Uani 1 d . . H606 H -0.1163 0.4510 0.1110 0.046 Uiso 1 calc . . C607 C 0.0018(5) 0.3997(3) 0.2086(4) 0.0258(15) Uani 1 d . . C608 C -0.0420(5) 0.4534(4) 0.2519(4) 0.036(2) Uani 1 d . . H608 H -0.1083 0.4451 0.2469 0.043 Uiso 1 calc . . C609 C 0.0129(6) 0.5182(4) 0.3014(4) 0.043(2) Uani 1 d . . H609 H -0.0167 0.5542 0.3302 0.051 Uiso 1 calc . . C610 C 0.1095(7) 0.5320(4) 0.3103(5) 0.047(2) Uani 1 d . . H610 H 0.1459 0.5774 0.3438 0.057 Uiso 1 calc . . C611 C 0.1533(6) 0.4775(5) 0.2687(4) 0.045(2) Uani 1 d . . H611 H 0.2197 0.4857 0.2751 0.054 Uiso 1 calc . . C612 C 0.1003(5) 0.4124(4) 0.2187(4) 0.032(2) Uani 1 d . . H612 H 0.1304 0.3760 0.1911 0.038 Uiso 1 calc . . S5 S 0.7115(14) 0.5663(12) 0.3126(10) 0.212(6) Uiso 0.50 d PD . F13 F 0.7773(12) 0.4844(9) 0.3969(9) 0.113(5) Uiso 0.50 d PD . F14 F 0.6197(30) 0.4782(22) 0.3755(22) 0.282(17) Uiso 0.50 d PD . F15 F 0.7247(21) 0.5751(16) 0.4465(17) 0.206(10) Uiso 0.50 d PD . O13 O 0.6396(50) 0.6201(39) 0.3241(38) 0.401(33) Uiso 0.50 d P . O14 O 0.8081(27) 0.6121(20) 0.3402(21) 0.217(13) Uiso 0.50 d P . O15 O 0.7138(3) 0.4880(3) 0.2463(3) 0.0913(13) Uiso 0.50 d P . C5 C 0.7034(35) 0.5106(28) 0.3746(28) 0.228(28) Uiso 0.50 d PD . C6 C 0.6823(31) 0.5144(26) 0.3289(27) 0.147(14) Uiso 0.50 d P . Cl1 Cl 0.7138(3) 0.4880(3) 0.2463(3) 0.0913(13) Uiso 0.50 d P . Cl2 Cl 0.7800(9) 0.5638(7) 0.4004(7) 0.168(4) Uiso 0.50 d P . O16 O 0.4011(7) 0.7494(5) 0.1937(6) 0.116(3) Uani 1 d . . O17 O 0.3225(7) 0.6979(5) 0.2824(5) 0.121(3) Uani 1 d . . O18 O -0.5187(8) 0.1474(12) 0.5133(10) 0.258(11) Uani 1 d . . O19 O -0.4176(8) 0.1557(9) 0.4361(7) 0.169(5) 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 0.02228(14) 0.02166(13) 0.0263(2) 0.00962(11) 0.00684(11) 0.00613(10) Pt2 0.02478(15) 0.01927(13) 0.0283(2) 0.00804(11) 0.00889(11) 0.00661(10) Pt3 0.02385(14) 0.01729(13) 0.02461(15) 0.00580(10) 0.00621(11) 0.00586(10) Pt4 0.02212(14) 0.02084(13) 0.02518(15) 0.00867(11) 0.00641(11) 0.00621(10) I1 0.0257(2) 0.0213(2) 0.0370(3) 0.0065(2) 0.0047(2) 0.0014(2) I2 0.0346(3) 0.0206(2) 0.0253(2) 0.0018(2) 0.0033(2) 0.0066(2) P1 0.0267(10) 0.0256(9) 0.0290(10) 0.0122(8) 0.0087(8) 0.0077(7) P2 0.0292(10) 0.0251(9) 0.0311(10) 0.0101(8) 0.0119(8) 0.0105(7) P3 0.0252(9) 0.0191(8) 0.0259(10) 0.0070(7) 0.0048(8) 0.0057(7) P4 0.0228(9) 0.0225(8) 0.0272(10) 0.0083(7) 0.0076(8) 0.0063(7) P5 0.0200(9) 0.0277(9) 0.0332(10) 0.0136(8) 0.0063(8) 0.0059(7) P6 0.0250(9) 0.0193(8) 0.0256(9) 0.0050(7) 0.0049(8) 0.0071(7) S1 0.087(2) 0.076(2) 0.074(2) 0.019(2) 0.022(2) 0.013(2) S2 0.122(3) 0.070(2) 0.053(2) 0.0147(14) 0.014(2) 0.002(2) S3 0.071(2) 0.117(3) 0.107(3) 0.042(2) 0.024(2) 0.009(2) S4 0.103(3) 0.109(3) 0.112(3) 0.007(2) 0.008(2) 0.029(2) C1 0.082(10) 0.139(13) 0.073(9) 0.024(9) 0.010(8) 0.010(9) C2 0.081(8) 0.119(10) 0.062(8) 0.033(7) 0.027(7) 0.039(8) C3 0.075(11) 0.030(7) 0.665(64) 0.062(17) 0.034(22) -0.008(7) C4 0.016(4) 0.076(6) 0.052(6) -0.044(5) -0.010(4) 0.013(4) O1 0.086(6) 0.105(7) 0.124(8) -0.035(6) 0.001(6) 0.011(5) O2 0.185(12) 0.092(7) 0.208(13) 0.069(8) -0.048(10) -0.010(7) O3 0.153(11) 0.334(19) 0.151(11) 0.147(12) 0.097(9) 0.128(12) O4 0.237(14) 0.188(12) 0.086(7) 0.063(8) -0.051(8) -0.122(11) O5 0.355(20) 0.206(13) 0.119(9) 0.072(9) 0.123(12) 0.203(14) O6 0.099(6) 0.092(5) 0.064(5) 0.029(4) 0.001(4) -0.004(4) O7 0.424(29) 0.135(11) 0.292(22) 0.121(13) 0.014(20) -0.108(15) O8 0.459(27) 0.561(33) 0.278(19) 0.326(22) 0.322(21) 0.439(27) O9 0.215(14) 0.166(11) 0.172(12) 0.020(9) -0.003(11) 0.114(11) O10 0.194(14) 0.259(17) 0.267(18) 0.025(14) 0.030(13) 0.186(14) O11 0.235(14) 0.074(7) 0.235(15) -0.055(8) -0.143(12) 0.004(8) O12 0.130(8) 0.108(7) 0.135(9) -0.050(6) -0.079(7) 0.028(6) F1 0.154(10) 0.233(14) 0.196(12) -0.079(11) -0.066(9) 0.034(9) F2 0.121(8) 0.226(13) 0.239(14) 0.125(11) 0.050(8) 0.080(8) F3 0.085(6) 0.286(14) 0.131(8) 0.059(9) 0.023(6) -0.002(7) F4 0.141(8) 0.120(7) 0.159(9) 0.067(6) -0.015(7) -0.029(6) F5 0.221(11) 0.234(11) 0.098(6) 0.033(7) 0.048(7) 0.162(10) F6 0.149(7) 0.133(6) 0.059(4) 0.036(4) 0.014(4) 0.043(5) F7 0.405(24) 0.164(11) 0.156(11) 0.051(9) -0.057(13) -0.055(13) F8 0.165(12) 0.375(24) 0.177(13) 0.042(14) 0.010(10) 0.076(13) F9 0.176(11) 0.218(13) 0.216(13) 0.059(11) -0.004(10) 0.059(10) F10 0.152(9) 0.255(14) 0.144(9) 0.021(9) 0.040(7) 0.090(9) F11 0.192(12) 0.237(14) 0.169(11) 0.016(10) 0.017(9) -0.046(11) F12 0.099(7) 0.268(14) 0.173(11) 0.029(10) 0.021(7) -0.010(8) C12 0.028(4) 0.030(4) 0.030(4) 0.010(3) 0.010(3) 0.006(3) C34 0.029(4) 0.020(3) 0.029(4) 0.011(3) 0.009(3) 0.006(3) C101 0.031(4) 0.027(4) 0.036(4) 0.016(3) 0.009(3) 0.011(3) C102 0.075(6) 0.037(4) 0.035(5) 0.016(4) 0.024(4) 0.021(4) C103 0.088(7) 0.025(4) 0.054(6) 0.011(4) 0.015(5) 0.019(4) C104 0.079(7) 0.033(5) 0.065(6) 0.028(4) 0.022(5) 0.011(4) C105 0.085(7) 0.048(5) 0.050(6) 0.030(5) 0.024(5) 0.007(5) C106 0.066(6) 0.031(4) 0.036(5) 0.012(4) 0.015(4) 0.002(4) C107 0.036(4) 0.035(4) 0.022(4) 0.015(3) 0.011(3) 0.007(3) C108 0.037(5) 0.054(5) 0.033(4) 0.018(4) 0.006(4) 0.011(4) C109 0.043(5) 0.070(6) 0.046(5) 0.033(5) 0.004(4) 0.007(4) C110 0.056(6) 0.058(6) 0.040(5) 0.022(5) -0.007(4) -0.015(5) C111 0.079(7) 0.045(5) 0.028(5) 0.005(4) 0.002(5) 0.005(5) C112 0.055(5) 0.043(4) 0.034(5) 0.016(4) 0.011(4) 0.011(4) C201 0.029(4) 0.045(4) 0.044(5) 0.019(4) 0.016(4) 0.012(3) C202 0.040(5) 0.048(5) 0.072(6) 0.022(5) 0.017(5) 0.017(4) C203 0.032(5) 0.073(7) 0.117(10) 0.034(6) 0.018(6) 0.011(5) C204 0.038(5) 0.102(8) 0.091(8) 0.051(7) 0.022(5) 0.035(6) C205 0.046(6) 0.074(7) 0.106(9) 0.055(6) 0.026(6) 0.030(5) C206 0.039(5) 0.055(5) 0.094(7) 0.043(5) 0.024(5) 0.025(4) C207 0.046(5) 0.025(4) 0.031(4) 0.012(3) 0.008(4) 0.011(3) C208 0.070(6) 0.040(5) 0.041(5) 0.002(4) 0.012(5) 0.015(4) C209 0.105(9) 0.059(6) 0.044(6) 0.005(5) 0.022(6) 0.031(6) C210 0.115(10) 0.032(5) 0.047(6) 0.003(4) -0.005(6) 0.015(5) C211 0.065(6) 0.046(5) 0.056(6) 0.029(5) -0.016(5) -0.002(4) C212 0.047(5) 0.030(4) 0.034(4) 0.015(3) 0.001(4) 0.006(3) C301 0.035(4) 0.022(3) 0.022(4) 0.008(3) 0.002(3) 0.011(3) C302 0.042(5) 0.028(4) 0.041(5) 0.014(3) 0.011(4) 0.012(3) C303 0.063(6) 0.042(5) 0.038(5) 0.019(4) 0.008(4) 0.014(4) C304 0.090(7) 0.039(5) 0.024(4) 0.006(4) -0.001(5) 0.031(5) C305 0.052(5) 0.041(5) 0.045(5) 0.010(4) -0.012(4) 0.011(4) C306 0.043(5) 0.028(4) 0.033(4) 0.008(3) 0.004(4) 0.011(3) C307 0.033(4) 0.017(3) 0.027(4) 0.008(3) 0.005(3) 0.005(3) C308 0.036(4) 0.019(3) 0.050(5) 0.009(3) 0.008(4) 0.006(3) C309 0.036(5) 0.031(4) 0.059(6) 0.009(4) -0.008(4) 0.000(3) C310 0.052(5) 0.017(4) 0.048(5) 0.000(3) 0.002(4) 0.000(3) C311 0.053(5) 0.030(4) 0.045(5) 0.011(4) 0.014(4) 0.021(4) C312 0.033(4) 0.027(4) 0.029(4) 0.008(3) 0.004(3) 0.010(3) C401 0.026(4) 0.024(4) 0.044(5) 0.012(3) 0.013(3) 0.004(3) C402 0.061(6) 0.056(5) 0.057(6) 0.022(4) 0.018(5) 0.037(5) C403 0.071(7) 0.082(7) 0.092(8) 0.034(6) 0.031(6) 0.057(6) C404 0.066(7) 0.052(5) 0.093(8) 0.022(5) 0.052(6) 0.035(5) C405 0.084(7) 0.070(6) 0.059(6) 0.015(5) 0.042(6) 0.041(6) C406 0.055(5) 0.062(5) 0.045(5) 0.023(4) 0.024(4) 0.032(4) C407 0.024(4) 0.022(3) 0.036(4) 0.013(3) -0.001(3) 0.004(3) C408 0.028(4) 0.034(4) 0.060(5) 0.007(4) 0.010(4) 0.006(3) C409 0.029(4) 0.035(4) 0.080(7) 0.011(4) 0.004(4) 0.001(4) C410 0.047(6) 0.032(4) 0.080(7) 0.006(5) -0.011(5) 0.004(4) C411 0.070(6) 0.038(5) 0.042(5) 0.003(4) -0.001(5) 0.021(5) C412 0.042(5) 0.031(4) 0.036(4) 0.013(3) 0.004(4) 0.009(3) C501 0.025(4) 0.038(4) 0.047(5) 0.024(4) 0.013(3) 0.015(3) C502 0.076(7) 0.080(7) 0.073(7) 0.048(6) 0.043(6) 0.059(6) C503 0.098(9) 0.098(8) 0.110(10) 0.077(8) 0.048(8) 0.073(7) C504 0.086(8) 0.058(6) 0.101(9) 0.037(6) 0.043(7) 0.048(6) C505 0.070(6) 0.047(5) 0.063(6) 0.011(5) 0.011(5) 0.030(5) C506 0.039(5) 0.037(4) 0.049(5) 0.014(4) 0.002(4) 0.017(4) C507 0.029(4) 0.041(4) 0.025(4) 0.014(3) 0.004(3) -0.001(3) C508 0.031(5) 0.075(6) 0.047(5) 0.016(5) 0.004(4) 0.009(4) C509 0.036(5) 0.110(9) 0.052(6) 0.016(6) -0.013(5) -0.001(6) C510 0.060(7) 0.098(8) 0.046(6) 0.010(6) 0.001(5) -0.018(6) C511 0.052(6) 0.048(5) 0.053(6) 0.003(4) 0.011(5) -0.009(4) C512 0.032(4) 0.045(4) 0.040(5) 0.015(4) 0.008(4) -0.001(4) C601 0.036(4) 0.035(4) 0.029(4) 0.008(3) 0.008(3) 0.015(3) C602 0.031(4) 0.041(4) 0.059(6) 0.008(4) 0.001(4) 0.014(4) C603 0.034(5) 0.066(6) 0.072(7) 0.009(5) -0.015(5) 0.011(4) C604 0.045(6) 0.080(7) 0.063(6) 0.026(5) -0.006(5) 0.030(5) C605 0.057(6) 0.062(6) 0.055(6) 0.030(5) 0.009(5) 0.033(5) C606 0.047(5) 0.038(4) 0.037(4) 0.016(3) 0.009(4) 0.019(4) C607 0.031(4) 0.020(3) 0.028(4) 0.011(3) 0.004(3) 0.004(3) C608 0.043(5) 0.033(4) 0.031(4) 0.005(3) 0.008(4) 0.011(3) C609 0.068(6) 0.027(4) 0.029(4) 0.000(3) 0.003(4) 0.016(4) C610 0.063(6) 0.032(4) 0.036(5) 0.005(4) -0.007(4) -0.006(4) C611 0.043(5) 0.052(5) 0.036(5) 0.015(4) 0.001(4) -0.004(4) C612 0.034(4) 0.035(4) 0.026(4) 0.010(3) 0.003(3) 0.004(3) O16 0.104(7) 0.109(7) 0.118(8) 0.011(6) -0.008(6) 0.026(6) O17 0.144(9) 0.112(7) 0.096(7) 0.004(5) -0.002(6) 0.050(6) O18 0.094(9) 0.499(30) 0.308(20) 0.322(22) 0.046(10) 0.073(13) O19 0.125(9) 0.268(15) 0.174(12) 0.144(12) 0.023(8) 0.079(10) _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 P5 2.238(2) . ? Pt1 P1 2.300(2) . ? Pt1 I1 2.7377(5) . ? Pt1 Pt4 2.7992(3) . ? Pt1 Pt2 2.9685(3) . ? Pt2 P6 2.246(2) . ? Pt2 P2 2.271(2) . ? Pt2 I1 2.7326(5) . ? Pt2 Pt3 2.7728(3) . ? Pt3 P6 2.243(2) . ? Pt3 P3 2.275(2) . ? Pt3 I2 2.7059(5) . ? Pt3 Pt4 3.0058(3) . ? Pt4 P5 2.247(2) . ? Pt4 P4 2.287(2) . ? Pt4 I2 2.7265(5) . ? P1 C107 1.801(7) . ? P1 C101 1.826(6) . ? P1 C12 1.841(7) . ? P2 C201 1.800(7) . ? P2 C207 1.802(7) . ? P2 C12 1.850(7) . ? P3 C307 1.817(6) . ? P3 C301 1.829(6) . ? P3 C34 1.840(6) . ? P4 C407 1.805(7) . ? P4 C401 1.819(7) . ? P4 C34 1.843(6) . ? P5 C507 1.776(7) . ? P5 C501 1.821(7) . ? P6 C607 1.797(7) . ? P6 C601 1.818(7) . ? S1 O3 1.352(10) . ? S1 O1 1.390(9) . ? S1 O2 1.437(10) . ? S1 C1 1.767(15) . ? S2 O4 1.399(11) . ? S2 O5 1.418(12) . ? S2 O6 1.435(8) . ? S2 C2 1.819(13) . ? S3 O7 1.355(11) . ? S3 C3 1.42(2) . ? S3 O9 1.426(11) . ? S3 O8 1.439(12) . ? S4 O11 1.403(10) . ? S4 O12 1.416(9) . ? S4 O10 1.450(11) . ? S4 C4 1.541(10) . ? C1 F1 1.26(2) . ? C1 F2 1.30(2) . ? C1 F3 1.30(2) . ? C2 F5 1.254(13) . ? C2 F4 1.291(14) . ? C2 F6 1.335(13) . ? C3 F7 1.18(2) . ? C3 F9 1.59(3) . ? C3 F8 1.76(4) . ? C4 F10 1.184(11) . ? C4 F11 1.63(2) . ? C4 F12 1.69(2) . ? C101 C106 1.378(10) . ? C101 C102 1.382(10) . ? C102 C103 1.381(11) . ? C103 C104 1.362(12) . ? C104 C105 1.381(13) . ? C105 C106 1.389(11) . ? C107 C112 1.393(10) . ? C107 C108 1.408(10) . ? C108 C109 1.377(11) . ? C109 C110 1.380(13) . ? C110 C111 1.376(13) . ? C111 C112 1.395(12) . ? C201 C206 1.378(10) . ? C201 C202 1.382(11) . ? C202 C203 1.399(12) . ? C203 C204 1.361(14) . ? C204 C205 1.360(14) . ? C205 C206 1.375(12) . ? C207 C212 1.387(10) . ? C207 C208 1.401(11) . ? C208 C209 1.374(13) . ? C209 C210 1.370(15) . ? C210 C211 1.381(14) . ? C211 C212 1.383(11) . ? C301 C306 1.380(10) . ? C301 C302 1.389(10) . ? C302 C303 1.373(11) . ? C303 C304 1.381(12) . ? C304 C305 1.391(12) . ? C305 C306 1.398(11) . ? C307 C308 1.390(10) . ? C307 C312 1.395(9) . ? C308 C309 1.386(10) . ? C309 C310 1.380(11) . ? C310 C311 1.383(11) . ? C311 C312 1.376(10) . ? C401 C406 1.368(11) . ? C401 C402 1.389(11) . ? C402 C403 1.377(12) . ? C403 C404 1.351(14) . ? C404 C405 1.345(14) . ? C405 C406 1.389(12) . ? C407 C412 1.380(10) . ? C407 C408 1.402(10) . ? C408 C409 1.365(11) . ? C409 C410 1.392(13) . ? C410 C411 1.362(13) . ? C411 C412 1.392(11) . ? C501 C502 1.376(11) . ? C501 C506 1.393(11) . ? C502 C503 1.386(13) . ? C503 C504 1.36(2) . ? C504 C505 1.365(14) . ? C505 C506 1.400(11) . ? C507 C508 1.404(11) . ? C507 C512 1.408(11) . ? C508 C509 1.397(13) . ? C509 C510 1.37(2) . ? C510 C511 1.375(14) . ? C511 C512 1.381(11) . ? C601 C606 1.387(10) . ? C601 C602 1.400(11) . ? C602 C603 1.389(11) . ? C603 C604 1.362(13) . ? C604 C605 1.368(13) . ? C605 C606 1.390(11) . ? C607 C612 1.394(10) . ? C607 C608 1.402(10) . ? C608 C609 1.371(11) . ? C609 C610 1.367(12) . ? C610 C611 1.398(12) . ? C611 C612 1.367(10) . ? S5 C6 1.11(4) . ? S5 O14 1.47(4) . ? S5 O13 1.56(7) . ? S5 Cl1 1.66(2) . ? S5 O15 1.66(2) . ? S5 C5 1.74(4) . ? S5 Cl2 1.85(2) . ? F13 C5 1.32(4) . ? F13 Cl2 1.45(2) . ? F14 C5 1.26(4) . ? F14 C6 1.52(6) . ? F15 Cl2 1.24(3) . ? F15 C5 1.51(4) . ? O14 Cl2 1.65(4) . ? O15 C6 1.64(5) . ? C5 C6 0.90(6) . ? C5 Cl2 1.31(5) . ? C6 Cl1 1.64(5) . ? C6 Cl2 1.78(5) . ? 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 H1 Pt1 P5 78.0(23) . . ? H1 Pt1 P1 170.4(22) . . ? P5 Pt1 P1 110.09(6) . . ? H1 Pt1 I1 80.8(23) . . ? P5 Pt1 I1 158.81(5) . . ? P1 Pt1 I1 90.78(5) . . ? H1 Pt1 Pt4 34.6(23) . . ? P5 Pt1 Pt4 51.52(5) . . ? P1 Pt1 Pt4 154.98(5) . . ? I1 Pt1 Pt4 109.580(14) . . ? H1 Pt1 Pt2 85.6(22) . . ? P5 Pt1 Pt2 122.48(4) . . ? P1 Pt1 Pt2 93.83(4) . . ? I1 Pt1 Pt2 57.053(11) . . ? Pt4 Pt1 Pt2 85.775(9) . . ? H2 Pt2 P6 82.5(27) . . ? H2 Pt2 P2 167.7(27) . . ? P6 Pt2 P2 109.13(6) . . ? H2 Pt2 I1 76.1(27) . . ? P6 Pt2 I1 155.30(5) . . ? P2 Pt2 I1 91.74(4) . . ? H2 Pt2 Pt3 35.4(27) . . ? P6 Pt2 Pt3 51.80(4) . . ? P2 Pt2 Pt3 156.72(5) . . ? I1 Pt2 Pt3 110.300(14) . . ? H2 Pt2 Pt1 83.7(27) . . ? P6 Pt2 Pt1 132.58(4) . . ? P2 Pt2 Pt1 90.93(4) . . ? I1 Pt2 Pt1 57.218(11) . . ? Pt3 Pt2 Pt1 94.788(10) . . ? H2 Pt3 P6 80.1(25) . . ? H2 Pt3 P3 168.5(25) . . ? P6 Pt3 P3 111.37(6) . . ? H2 Pt3 I2 78.5(25) . . ? P6 Pt3 I2 158.37(4) . . ? P3 Pt3 I2 89.95(4) . . ? H2 Pt3 Pt2 32.7(26) . . ? P6 Pt3 Pt2 51.91(4) . . ? P3 Pt3 Pt2 157.39(4) . . ? I2 Pt3 Pt2 108.486(13) . . ? H2 Pt3 Pt4 79.4(25) . . ? P6 Pt3 Pt4 122.22(4) . . ? P3 Pt3 Pt4 94.31(4) . . ? I2 Pt3 Pt4 56.733(11) . . ? Pt2 Pt3 Pt4 85.526(9) . . ? H1 Pt4 P5 79.2(24) . . ? H1 Pt4 P4 167.2(24) . . ? P5 Pt4 P4 110.92(6) . . ? H1 Pt4 I2 76.1(24) . . ? P5 Pt4 I2 154.11(5) . . ? P4 Pt4 I2 92.59(5) . . ? H1 Pt4 Pt1 36.4(24) . . ? P5 Pt4 Pt1 51.23(4) . . ? P4 Pt4 Pt1 156.42(5) . . ? I2 Pt4 Pt1 108.562(14) . . ? H1 Pt4 Pt3 88.8(23) . . ? P5 Pt4 Pt3 131.46(4) . . ? P4 Pt4 Pt3 89.82(4) . . ? I2 Pt4 Pt3 56.080(11) . . ? Pt1 Pt4 Pt3 93.421(10) . . ? Pt2 I1 Pt1 65.729(12) . . ? Pt3 I2 Pt4 67.187(12) . . ? C107 P1 C101 101.6(3) . . ? C107 P1 C12 107.2(3) . . ? C101 P1 C12 103.9(3) . . ? C107 P1 Pt1 120.5(2) . . ? C101 P1 Pt1 111.8(2) . . ? C12 P1 Pt1 110.3(2) . . ? C201 P2 C207 105.2(3) . . ? C201 P2 C12 107.4(3) . . ? C207 P2 C12 103.6(3) . . ? C201 P2 Pt2 106.2(3) . . ? C207 P2 Pt2 120.9(2) . . ? C12 P2 Pt2 112.8(2) . . ? C307 P3 C301 102.8(3) . . ? C307 P3 C34 108.2(3) . . ? C301 P3 C34 102.7(3) . . ? C307 P3 Pt3 119.7(2) . . ? C301 P3 Pt3 111.4(2) . . ? C34 P3 Pt3 110.5(2) . . ? C407 P4 C401 103.2(3) . . ? C407 P4 C34 102.5(3) . . ? C401 P4 C34 104.2(3) . . ? C407 P4 Pt4 120.3(2) . . ? C401 P4 Pt4 112.9(2) . . ? C34 P4 Pt4 112.1(2) . . ? C507 P5 C501 107.5(3) . . ? C507 P5 Pt1 120.0(2) . . ? C501 P5 Pt1 113.4(2) . . ? C507 P5 Pt4 125.7(2) . . ? C501 P5 Pt4 110.5(3) . . ? Pt1 P5 Pt4 77.25(6) . . ? C607 P6 C601 106.2(3) . . ? C607 P6 Pt3 123.6(2) . . ? C601 P6 Pt3 111.7(2) . . ? C607 P6 Pt2 124.9(2) . . ? C601 P6 Pt2 111.9(2) . . ? Pt3 P6 Pt2 76.29(5) . . ? O3 S1 O1 116.0(9) . . ? O3 S1 O2 114.5(9) . . ? O1 S1 O2 111.7(7) . . ? O3 S1 C1 105.0(7) . . ? O1 S1 C1 105.3(7) . . ? O2 S1 C1 102.7(8) . . ? O4 S2 O5 118.3(10) . . ? O4 S2 O6 115.3(6) . . ? O5 S2 O6 112.1(8) . . ? O4 S2 C2 104.5(8) . . ? O5 S2 C2 100.3(6) . . ? O6 S2 C2 103.7(5) . . ? O7 S3 C3 122.0(16) . . ? O7 S3 O9 121.4(12) . . ? C3 S3 O9 93.5(10) . . ? O7 S3 O8 96.1(13) . . ? C3 S3 O8 111.9(16) . . ? O9 S3 O8 113.0(8) . . ? O11 S4 O12 119.7(7) . . ? O11 S4 O10 118.1(10) . . ? O12 S4 O10 116.6(8) . . ? O11 S4 C4 89.6(9) . . ? O12 S4 C4 92.9(7) . . ? O10 S4 C4 111.4(9) . . ? F1 C1 F2 105.8(15) . . ? F1 C1 F3 105.1(15) . . ? F2 C1 F3 104.0(15) . . ? F1 C1 S1 114.6(13) . . ? F2 C1 S1 112.2(11) . . ? F3 C1 S1 114.2(11) . . ? F5 C2 F4 107.1(13) . . ? F5 C2 F6 109.1(11) . . ? F4 C2 F6 109.1(10) . . ? F5 C2 S2 112.0(10) . . ? F4 C2 S2 109.8(9) . . ? F6 C2 S2 109.7(9) . . ? F7 C3 S3 150.3(30) . . ? F7 C3 F9 91.1(20) . . ? S3 C3 F9 117.8(11) . . ? F7 C3 F8 85.7(22) . . ? S3 C3 F8 107.1(13) . . ? F9 C3 F8 75.6(20) . . ? F10 C4 S4 142.2(12) . . ? F10 C4 F11 98.5(10) . . ? S4 C4 F11 110.0(7) . . ? F10 C4 F12 100.6(9) . . ? S4 C4 F12 110.8(6) . . ? F11 C4 F12 73.3(8) . . ? P1 C12 P2 117.9(3) . . ? P3 C34 P4 119.3(3) . . ? C106 C101 C102 119.9(6) . . ? C106 C101 P1 119.4(5) . . ? C102 C101 P1 120.7(5) . . ? C103 C102 C101 119.8(7) . . ? C104 C103 C102 120.4(8) . . ? C103 C104 C105 120.5(7) . . ? C104 C105 C106 119.4(8) . . ? C101 C106 C105 120.0(7) . . ? C112 C107 C108 117.9(7) . . ? C112 C107 P1 125.2(6) . . ? C108 C107 P1 116.9(5) . . ? C109 C108 C107 120.8(8) . . ? C108 C109 C110 120.5(8) . . ? C111 C110 C109 120.0(8) . . ? C110 C111 C112 120.1(8) . . ? C107 C112 C111 120.8(8) . . ? C206 C201 C202 118.0(7) . . ? C206 C201 P2 117.5(6) . . ? C202 C201 P2 123.6(6) . . ? C201 C202 C203 119.9(8) . . ? C204 C203 C202 120.5(9) . . ? C205 C204 C203 120.0(8) . . ? C204 C205 C206 119.9(8) . . ? C205 C206 C201 121.8(8) . . ? C212 C207 C208 118.9(7) . . ? C212 C207 P2 121.1(6) . . ? C208 C207 P2 119.7(6) . . ? C209 C208 C207 120.3(9) . . ? C210 C209 C208 120.3(9) . . ? C209 C210 C211 120.2(9) . . ? C210 C211 C212 120.1(9) . . ? C211 C212 C207 120.2(8) . . ? C306 C301 C302 120.0(6) . . ? C306 C301 P3 120.7(5) . . ? C302 C301 P3 119.2(5) . . ? C303 C302 C301 120.1(7) . . ? C302 C303 C304 120.2(7) . . ? C303 C304 C305 120.5(7) . . ? C304 C305 C306 118.9(8) . . ? C301 C306 C305 120.2(7) . . ? C308 C307 C312 119.6(6) . . ? C308 C307 P3 124.6(5) . . ? C312 C307 P3 115.9(5) . . ? C309 C308 C307 120.2(6) . . ? C310 C309 C308 119.7(7) . . ? C309 C310 C311 120.3(6) . . ? C312 C311 C310 120.4(7) . . ? C311 C312 C307 119.8(7) . . ? C406 C401 C402 118.2(7) . . ? C406 C401 P4 124.8(6) . . ? C402 C401 P4 117.0(6) . . ? C403 C402 C401 120.7(9) . . ? C404 C403 C402 119.7(9) . . ? C405 C404 C403 120.8(8) . . ? C404 C405 C406 120.5(9) . . ? C401 C406 C405 120.0(8) . . ? C412 C407 C408 118.9(7) . . ? C412 C407 P4 121.0(5) . . ? C408 C407 P4 119.9(6) . . ? C409 C408 C407 120.3(8) . . ? C408 C409 C410 120.1(8) . . ? C411 C410 C409 120.3(8) . . ? C410 C411 C412 120.0(8) . . ? C407 C412 C411 120.4(7) . . ? C502 C501 C506 117.8(7) . . ? C502 C501 P5 123.2(6) . . ? C506 C501 P5 118.7(5) . . ? C501 C502 C503 120.9(9) . . ? C504 C503 C502 120.9(9) . . ? C503 C504 C505 119.8(8) . . ? C504 C505 C506 119.9(9) . . ? C501 C506 C505 120.7(7) . . ? C508 C507 C512 118.3(7) . . ? C508 C507 P5 123.2(6) . . ? C512 C507 P5 118.5(6) . . ? C509 C508 C507 120.1(8) . . ? C510 C509 C508 120.2(9) . . ? C509 C510 C511 120.5(9) . . ? C510 C511 C512 120.7(9) . . ? C511 C512 C507 120.2(8) . . ? C606 C601 C602 119.1(7) . . ? C606 C601 P6 122.4(6) . . ? C602 C601 P6 118.4(5) . . ? C603 C602 C601 119.6(8) . . ? C604 C603 C602 120.8(8) . . ? C603 C604 C605 120.1(8) . . ? C604 C605 C606 120.6(8) . . ? C601 C606 C605 119.9(8) . . ? C612 C607 C608 119.1(6) . . ? C612 C607 P6 119.7(5) . . ? C608 C607 P6 121.2(5) . . ? C609 C608 C607 119.3(7) . . ? C610 C609 C608 121.9(7) . . ? C609 C610 C611 118.8(7) . . ? C612 C611 C610 120.5(8) . . ? C611 C612 C607 120.3(7) . . ? C6 S5 O14 124.2(34) . . ? C6 S5 O13 107.8(38) . . ? O14 S5 O13 109.2(32) . . ? C6 S5 Cl1 69.4(27) . . ? O14 S5 Cl1 110.0(18) . . ? O13 S5 Cl1 132.8(29) . . ? C6 S5 O15 69.4(27) . . ? O14 S5 O15 110.0(18) . . ? O13 S5 O15 132.8(29) . . ? Cl1 S5 O15 0.0(6) . . ? C6 S5 C5 26.9(30) . . ? O14 S5 C5 100.2(24) . . ? O13 S5 C5 110.0(32) . . ? Cl1 S5 C5 87.9(20) . . ? O15 S5 C5 87.9(20) . . ? C6 S5 Cl2 68.9(27) . . ? O14 S5 Cl2 58.4(16) . . ? O13 S5 Cl2 114.0(29) . . ? Cl1 S5 Cl2 108.6(11) . . ? O15 S5 Cl2 108.6(11) . . ? C5 S5 Cl2 42.6(17) . . ? C5 F13 Cl2 56.0(23) . . ? C5 F14 C6 36.5(27) . . ? Cl2 F15 C5 55.5(23) . . ? S5 O14 Cl2 72.2(18) . . ? C6 O15 S5 39.4(15) . . ? C6 C5 F14 87.1(52) . . ? C6 C5 Cl2 105.9(52) . . ? F14 C5 Cl2 154.0(51) . . ? C6 C5 F13 129.6(63) . . ? F14 C5 F13 121.8(42) . . ? Cl2 C5 F13 66.9(25) . . ? C6 C5 F15 125.5(56) . . ? F14 C5 F15 102.5(42) . . ? Cl2 C5 F15 51.7(21) . . ? F13 C5 F15 90.3(31) . . ? C6 C5 S5 33.8(36) . . ? F14 C5 S5 113.7(36) . . ? Cl2 C5 S5 73.1(23) . . ? F13 C5 S5 120.5(35) . . ? F15 C5 S5 97.8(29) . . ? C5 C6 S5 119.3(59) . . ? C5 C6 F14 56.4(40) . . ? S5 C6 F14 148.4(42) . . ? C5 C6 Cl1 134.2(57) . . ? S5 C6 Cl1 71.3(30) . . ? F14 C6 Cl1 136.8(34) . . ? C5 C6 O15 134.2(57) . . ? S5 C6 O15 71.3(30) . . ? F14 C6 O15 136.8(34) . . ? Cl1 C6 O15 0.0(6) . . ? C5 C6 Cl2 44.9(40) . . ? S5 C6 Cl2 75.5(27) . . ? F14 C6 Cl2 98.6(32) . . ? Cl1 C6 Cl2 112.8(25) . . ? O15 C6 Cl2 112.8(25) . . ? C6 Cl1 S5 39.4(15) . . ? F15 Cl2 C5 72.9(22) . . ? F15 Cl2 F13 96.7(17) . . ? C5 Cl2 F13 57.2(18) . . ? F15 Cl2 O14 128.4(21) . . ? C5 Cl2 O14 112.7(25) . . ? F13 Cl2 O14 130.6(17) . . ? F15 Cl2 C6 89.8(22) . . ? C5 Cl2 C6 29.2(22) . . ? F13 Cl2 C6 76.9(18) . . ? O14 Cl2 C6 83.5(21) . . ? F15 Cl2 S5 103.6(17) . . ? C5 Cl2 S5 64.4(19) . . ? F13 Cl2 S5 107.5(12) . . ? O14 Cl2 S5 49.4(13) . . ? C6 Cl2 S5 35.6(15) . . ? _refine_diff_density_max 1.170 _refine_diff_density_min -1.302 _refine_diff_density_rms 0.146 data_d _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C74 H64 I2 P6 Pt4' _chemical_formula_weight 2173.23 _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' 'P' 'P' 0.1023 0.0942 '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' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.7288(5) _cell_length_b 25.787(2) _cell_length_c 21.1580(10) _cell_angle_alpha 90.00 _cell_angle_beta 97.689(4) _cell_angle_gamma 90.00 _cell_volume 6882.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 218(2) _cell_measurement_reflns_used 80737 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.097 _exptl_crystal_density_method ? _exptl_crystal_F_000 4064 _exptl_absorpt_coefficient_mu 9.183 _exptl_absorpt_correction_type 'multiscan; SORTAV (Blessing 1995)' _exptl_absorpt_correction_T_min 0.800 _exptl_absorpt_correction_T_max 1.234 _exptl_special_details ; ? ; _diffrn_ambient_temperature 218(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 'Kappa CCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15160 _diffrn_reflns_av_R_equivalents 0.0597 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 22.00 _reflns_number_total 4166 _reflns_number_observed 3670 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement ? _computing_data_reduction 'Denzo and Scalepak' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; 1:1 disordering of two phenyl rings, one ring with two common carbon atoms: C301=C01A and C304=C04A ; _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^+288.7079P] 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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4030 _refine_ls_number_parameters 368 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0580 _refine_ls_R_factor_obs 0.0478 _refine_ls_wR_factor_all 0.1172 _refine_ls_wR_factor_obs 0.1055 _refine_ls_goodness_of_fit_all 1.253 _refine_ls_goodness_of_fit_obs 1.295 _refine_ls_restrained_S_all 1.344 _refine_ls_restrained_S_obs 1.295 _refine_ls_shift/esd_max 0.001 _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 -0.13096(4) 0.39693(2) 0.66076(3) 0.0256(2) Uani 1 d . . Pt2 Pt 0.08012(4) 0.36766(2) 0.71438(3) 0.0277(2) Uani 1 d . . I1 I -0.23986(8) 0.40836(4) 0.54504(5) 0.0371(3) Uani 1 d . . P1 P -0.0066(3) 0.3501(2) 0.6195(2) 0.0304(10) Uani 1 d . . P2 P 0.2551(3) 0.4394(2) 0.7880(2) 0.0338(10) Uani 1 d . . P3 P 0.2470(3) 0.3423(2) 0.7136(2) 0.0363(11) Uani 1 d . . C23 C 0.3370(11) 0.3886(7) 0.7547(8) 0.042(4) Uani 1 d . . H23A H 0.3809 0.4043 0.7252 0.050 Uiso 1 calc . . H23B H 0.3837 0.3716 0.7892 0.050 Uiso 1 calc . . C101 C -0.0393(13) 0.2832(6) 0.6036(8) 0.042(4) Uani 1 d . . C102 C -0.1011(13) 0.2664(6) 0.5501(9) 0.047(5) Uani 1 d . . H102 H -0.1260 0.2907 0.5186 0.056 Uiso 1 calc . . C103 C -0.1289(18) 0.2145(8) 0.5401(10) 0.077(7) Uani 1 d . . H103 H -0.1718 0.2047 0.5024 0.093 Uiso 1 calc . . C104 C -0.0941(23) 0.1777(8) 0.5849(13) 0.102(9) Uani 1 d . . H104 H -0.1123 0.1426 0.5784 0.123 Uiso 1 calc . . C105 C -0.0309(19) 0.1940(7) 0.6401(11) 0.078(7) Uani 1 d . . H105 H -0.0054 0.1692 0.6711 0.094 Uiso 1 calc . . C106 C -0.0045(15) 0.2454(7) 0.6506(9) 0.058(5) Uani 1 d . . H106 H 0.0365 0.2555 0.6889 0.069 Uiso 1 calc . . C107 C 0.0428(11) 0.3742(7) 0.5472(7) 0.033(4) Uani 1 d . . C108 C 0.0610(15) 0.4271(9) 0.5468(10) 0.065(6) Uani 1 d . . H108 H 0.0434 0.4475 0.5807 0.078 Uiso 1 calc . . C109 C 0.1048(18) 0.4507(10) 0.4971(12) 0.087(8) Uani 1 d . . H109 H 0.1200 0.4863 0.4965 0.104 Uiso 1 calc . . C110 C 0.1246(17) 0.4169(13) 0.4482(11) 0.086(8) Uani 1 d . . H110 H 0.1505 0.4313 0.4125 0.103 Uiso 1 calc . . C111 C 0.1090(17) 0.3660(11) 0.4488(9) 0.073(7) Uani 1 d . . H111 H 0.1276 0.3452 0.4155 0.087 Uiso 1 calc . . C112 C 0.0663(14) 0.3440(8) 0.4977(8) 0.056(5) Uani 1 d . . H112 H 0.0529 0.3082 0.4977 0.067 Uiso 1 calc . . C201 C 0.3509(12) 0.4821(7) 0.8360(7) 0.038(4) Uani 1 d . . C202 C 0.4402(14) 0.4597(8) 0.8743(9) 0.059(5) Uani 1 d . . H202 H 0.4550 0.4241 0.8722 0.071 Uiso 1 calc . . C203 C 0.5054(14) 0.4931(9) 0.9153(9) 0.058(5) Uani 1 d . . H203 H 0.5656 0.4790 0.9400 0.069 Uiso 1 calc . . C204 C 0.4863(17) 0.5425(10) 0.9208(9) 0.063(6) Uani 1 d . . H204 H 0.5313 0.5630 0.9495 0.075 Uiso 1 calc . . C205 C 0.3986(18) 0.5648(8) 0.8838(10) 0.071(6) Uani 1 d . . H205 H 0.3851 0.6004 0.8870 0.086 Uiso 1 calc . . C206 C 0.3309(14) 0.5339(8) 0.8421(9) 0.056(5) Uani 1 d . . H206 H 0.2712 0.5488 0.8180 0.068 Uiso 1 calc . . C207 C 0.2160(11) 0.4820(6) 0.7208(7) 0.029(4) Uani 1 d . . C208 C 0.1143(14) 0.5004(7) 0.7106(9) 0.055(5) Uani 1 d . . H208 H 0.0658 0.4883 0.7371 0.066 Uiso 1 calc . . C209 C 0.0792(15) 0.5356(9) 0.6638(10) 0.072(7) Uani 1 d . . H209 H 0.0086 0.5474 0.6591 0.086 Uiso 1 calc . . C210 C 0.1464(15) 0.5532(7) 0.6250(9) 0.050(5) Uani 1 d . . H210 H 0.1236 0.5779 0.5935 0.060 Uiso 1 calc . . C211 C 0.2475(18) 0.5351(8) 0.6314(9) 0.071(6) Uani 1 d . . H211 H 0.2931 0.5455 0.6022 0.085 Uiso 1 calc . . C212 C 0.2840(15) 0.5015(8) 0.6806(9) 0.063(6) Uani 1 d . . H212 H 0.3558 0.4917 0.6867 0.075 Uiso 1 calc . . C301 C 0.2830(13) 0.2815(7) 0.7554(8) 0.046(4) Uiso 0.50 d P 1 C302 C 0.3783(26) 0.2501(14) 0.7321(17) 0.048(9) Uiso 0.50 d P 1 H302 H 0.4090 0.2615 0.6966 0.057 Uiso 0.50 calc P 1 C303 C 0.4173(39) 0.2036(20) 0.7662(25) 0.092(15) Uiso 0.50 d P 1 H303 H 0.4751 0.1835 0.7571 0.110 Uiso 0.50 calc P 1 C304 C 0.3485(25) 0.1922(13) 0.8201(16) 0.119(10) Uiso 0.50 d P 1 H304 H 0.3622 0.1612 0.8430 0.143 Uiso 0.50 calc P 1 C305 C 0.2806(44) 0.2190(22) 0.8349(26) 0.092(16) Uiso 0.50 d P 1 H305 H 0.2500 0.2106 0.8716 0.110 Uiso 0.50 calc P 1 C306 C 0.2451(37) 0.2616(19) 0.8009(23) 0.079(13) Uiso 0.50 d P 1 H306 H 0.1850 0.2780 0.8131 0.095 Uiso 0.50 calc P 1 C307 C 0.2833(27) 0.3284(13) 0.6303(16) 0.032(8) Uiso 0.50 d P 1 C308 C 0.2548(28) 0.2820(14) 0.6018(18) 0.054(10) Uiso 0.50 d P 1 H308 H 0.2167 0.2579 0.6232 0.065 Uiso 0.50 calc P 1 C309 C 0.2803(29) 0.2698(15) 0.5431(18) 0.057(10) Uiso 0.50 d P 1 H309 H 0.2543 0.2396 0.5214 0.069 Uiso 0.50 calc P 1 C310 C 0.3483(30) 0.3050(16) 0.5159(19) 0.061(11) Uiso 0.50 d P 1 H310 H 0.3760 0.2949 0.4788 0.073 Uiso 0.50 calc P 1 C311 C 0.3750(38) 0.3522(19) 0.5411(19) 0.043(11) Uiso 0.50 d P 1 H311 H 0.4099 0.3781 0.5205 0.052 Uiso 0.50 calc P 1 C312 C 0.3453(42) 0.3574(20) 0.5994(26) 0.076(15) Uiso 0.50 d P 1 H312 H 0.3735 0.3866 0.6221 0.092 Uiso 0.50 calc P 1 C01A C 0.2830(13) 0.2815(7) 0.7554(8) 0.046(4) Uiso 0.50 d P 2 C02A C 0.2598(35) 0.2399(18) 0.7280(22) 0.079(13) Uiso 0.50 d P 2 H02A H 0.2259 0.2392 0.6857 0.094 Uiso 0.50 calc P 2 C03A C 0.2876(37) 0.1897(19) 0.7647(23) 0.084(14) Uiso 0.50 d P 2 H03A H 0.2618 0.1577 0.7481 0.101 Uiso 0.50 calc P 2 C04A C 0.3485(25) 0.1922(13) 0.8201(16) 0.119(10) Uiso 0.50 d P 2 H04A H 0.3924 0.1643 0.8350 0.143 Uiso 0.50 calc P 2 C05A C 0.3462(40) 0.2349(20) 0.8541(24) 0.083(14) Uiso 0.50 d P 2 H05A H 0.3578 0.2331 0.8989 0.099 Uiso 0.50 calc P 2 C06A C 0.3259(32) 0.2845(16) 0.8231(20) 0.065(11) Uiso 0.50 d P 2 H06A H 0.3392 0.3162 0.8446 0.078 Uiso 0.50 calc P 2 C07A C 0.3265(26) 0.3393(12) 0.6472(15) 0.024(7) Uiso 0.50 d P 2 C08A C 0.3000(26) 0.3704(12) 0.5982(14) 0.025(8) Uiso 0.50 d P 2 H08A H 0.2426 0.3929 0.6005 0.030 Uiso 0.50 calc P 2 C09A C 0.3502(37) 0.3731(20) 0.5420(22) 0.063(15) Uiso 0.50 d P 2 H09A H 0.3300 0.3959 0.5079 0.076 Uiso 0.50 calc P 2 C10A C 0.4345(33) 0.3368(15) 0.5441(18) 0.049(10) Uiso 0.50 d P 2 H10A H 0.4695 0.3350 0.5078 0.059 Uiso 0.50 calc P 2 C11A C 0.4669(34) 0.3074(17) 0.5888(22) 0.074(12) Uiso 0.50 d P 2 H11A H 0.5276 0.2868 0.5874 0.089 Uiso 0.50 calc P 2 C12A C 0.4048(29) 0.3052(15) 0.6471(18) 0.056(10) Uiso 0.50 d P 2 H12A H 0.4217 0.2812 0.6803 0.068 Uiso 0.50 calc P 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 0.0281(3) 0.0254(4) 0.0231(3) -0.0010(3) 0.0023(3) 0.0023(3) Pt2 0.0268(3) 0.0307(4) 0.0253(4) -0.0045(3) 0.0024(3) 0.0019(3) I1 0.0409(6) 0.0420(7) 0.0265(6) -0.0006(5) -0.0024(5) 0.0064(5) P1 0.028(2) 0.034(2) 0.029(2) -0.003(2) 0.001(2) -0.002(2) P2 0.031(2) 0.042(3) 0.028(2) 0.008(2) 0.002(2) -0.007(2) P3 0.030(2) 0.042(3) 0.038(3) 0.009(2) 0.009(2) 0.005(2) C23 0.020(8) 0.058(12) 0.047(11) 0.004(9) 0.000(7) 0.008(8) C101 0.054(11) 0.023(9) 0.046(11) -0.002(8) 0.001(9) 0.018(8) C102 0.049(11) 0.029(10) 0.056(12) -0.018(9) -0.014(9) 0.005(8) C103 0.094(17) 0.059(15) 0.069(15) -0.039(12) -0.025(13) 0.022(12) C104 0.154(24) 0.027(13) 0.109(21) -0.011(13) -0.043(19) 0.005(14) C105 0.123(19) 0.024(12) 0.078(16) 0.004(11) -0.021(14) -0.005(11) C106 0.069(13) 0.045(12) 0.056(13) -0.020(10) -0.003(10) 0.001(10) C107 0.024(8) 0.048(11) 0.027(9) 0.007(8) 0.000(7) -0.003(8) C108 0.056(13) 0.076(16) 0.063(14) 0.015(12) 0.004(11) -0.021(11) C109 0.087(17) 0.109(20) 0.075(17) 0.006(16) 0.045(14) -0.044(15) C110 0.056(14) 0.155(28) 0.049(15) 0.043(18) 0.016(11) 0.016(16) C111 0.074(15) 0.116(21) 0.026(12) -0.002(13) 0.003(10) 0.049(15) C112 0.054(12) 0.096(16) 0.019(10) -0.007(10) 0.004(9) 0.023(11) C201 0.042(10) 0.046(12) 0.028(9) 0.002(8) 0.016(8) -0.016(8) C202 0.045(11) 0.077(15) 0.052(12) 0.029(11) -0.004(10) -0.004(10) C203 0.046(12) 0.085(17) 0.038(11) 0.007(11) -0.011(9) -0.027(11) C204 0.067(15) 0.084(18) 0.035(12) -0.010(12) 0.002(10) -0.031(13) C205 0.082(16) 0.073(16) 0.062(14) -0.023(12) 0.019(13) -0.037(13) C206 0.042(11) 0.068(15) 0.061(13) -0.015(11) 0.013(9) -0.001(10) C207 0.028(9) 0.030(9) 0.028(9) 0.001(7) 0.003(7) -0.005(7) C208 0.050(12) 0.045(12) 0.072(14) 0.011(11) 0.020(10) -0.003(9) C209 0.048(12) 0.096(17) 0.074(15) 0.064(14) 0.019(11) 0.022(11) C210 0.063(13) 0.039(11) 0.048(12) 0.005(9) 0.007(10) 0.014(9) C211 0.097(17) 0.074(15) 0.048(13) 0.031(12) 0.037(12) 0.008(13) C212 0.062(13) 0.074(15) 0.056(13) 0.036(12) 0.020(10) 0.021(11) _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 2.258(4) . ? Pt1 P2 2.309(4) 2_556 ? Pt1 I1 2.6637(11) . ? Pt1 Pt2 2.7403(8) 2_556 ? Pt1 Pt2 2.8740(8) . ? Pt2 P1 2.205(4) . ? Pt2 P3 2.224(4) . ? Pt2 Pt2 2.6933(11) 2_556 ? Pt2 Pt1 2.7403(8) 2_556 ? P1 C101 1.80(2) . ? P1 C107 1.84(2) . ? P2 C207 1.812(15) . ? P2 C201 1.84(2) . ? P2 C23 1.87(2) . ? P2 Pt1 2.309(4) 2_556 ? P3 C23 1.80(2) . ? P3 C01A 1.83(2) . ? P3 C301 1.83(2) . ? P3 C07A 1.84(3) . ? P3 C307 1.91(3) . ? C101 C102 1.36(2) . ? C101 C106 1.42(2) . ? C102 C103 1.39(3) . ? C103 C104 1.37(3) . ? C104 C105 1.39(3) . ? C105 C106 1.38(2) . ? C107 C112 1.37(2) . ? C107 C108 1.38(2) . ? C108 C109 1.39(3) . ? C109 C110 1.40(3) . ? C110 C111 1.33(3) . ? C111 C112 1.36(3) . ? C201 C206 1.37(2) . ? C201 C202 1.43(2) . ? C202 C203 1.41(3) . ? C203 C204 1.31(3) . ? C204 C205 1.40(3) . ? C205 C206 1.40(3) . ? C207 C208 1.37(2) . ? C207 C212 1.39(2) . ? C208 C209 1.37(2) . ? C209 C210 1.34(2) . ? C210 C211 1.36(3) . ? C211 C212 1.39(3) . ? C301 C306 1.24(5) . ? C301 C302 1.59(4) . ? C302 C303 1.45(6) . ? C303 C304 1.56(6) . ? C304 C305 1.18(5) . ? C305 C306 1.36(6) . ? C307 C312 1.32(6) . ? C307 C308 1.37(5) . ? C308 C309 1.36(5) . ? C309 C310 1.43(5) . ? C310 C311 1.35(5) . ? C311 C312 1.34(6) . ? C01A C02A 1.24(5) . ? C01A C06A 1.46(4) . ? C02A C03A 1.53(6) . ? C03A C04A 1.32(5) . ? C04A C05A 1.32(5) . ? C05A C06A 1.45(6) . ? C07A C08A 1.32(4) . ? C07A C12A 1.33(5) . ? C08A C09A 1.42(6) . ? C09A C10A 1.42(6) . ? C10A C11A 1.24(5) . ? C11A C12A 1.55(6) . ? 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 174.19(15) . 2_556 ? P1 Pt1 I1 90.52(10) . . ? P2 Pt1 I1 94.25(10) 2_556 . ? P1 Pt1 Pt2 97.96(10) . 2_556 ? P2 Pt1 Pt2 76.50(10) 2_556 2_556 ? I1 Pt1 Pt2 160.62(4) . 2_556 ? P1 Pt1 Pt2 49.11(10) . . ? P2 Pt1 Pt2 127.01(10) 2_556 . ? I1 Pt1 Pt2 137.39(3) . . ? Pt2 Pt1 Pt2 57.28(2) 2_556 . ? P1 Pt2 P3 107.1(2) . . ? P1 Pt2 Pt2 100.70(11) . 2_556 ? P3 Pt2 Pt2 143.07(11) . 2_556 ? P1 Pt2 Pt1 163.61(11) . 2_556 ? P3 Pt2 Pt1 89.17(12) . 2_556 ? Pt2 Pt2 Pt1 63.86(2) 2_556 2_556 ? P1 Pt2 Pt1 50.72(10) . . ? P3 Pt2 Pt1 156.55(11) . . ? Pt2 Pt2 Pt1 58.87(2) 2_556 . ? Pt1 Pt2 Pt1 113.32(3) 2_556 . ? C101 P1 C107 105.4(8) . . ? C101 P1 Pt2 116.2(6) . . ? C107 P1 Pt2 120.3(5) . . ? C101 P1 Pt1 115.4(6) . . ? C107 P1 Pt1 118.5(5) . . ? Pt2 P1 Pt1 80.17(13) . . ? C207 P2 C201 99.4(7) . . ? C207 P2 C23 103.7(7) . . ? C201 P2 C23 105.4(7) . . ? C207 P2 Pt1 121.5(5) . 2_556 ? C201 P2 Pt1 117.9(5) . 2_556 ? C23 P2 Pt1 107.2(5) . 2_556 ? C23 P3 C01A 103.5(8) . . ? C23 P3 C301 103.5(8) . . ? C23 P3 C07A 91.0(12) . . ? C01A P3 C07A 101.9(11) . . ? C23 P3 C307 110.7(12) . . ? C301 P3 C307 102.1(11) . . ? C23 P3 Pt2 110.4(5) . . ? C01A P3 Pt2 115.2(6) . . ? C301 P3 Pt2 115.2(6) . . ? C07A P3 Pt2 129.9(10) . . ? C307 P3 Pt2 114.2(11) . . ? P3 C23 P2 107.3(7) . . ? C102 C101 C106 117.1(15) . . ? C102 C101 P1 123.7(13) . . ? C106 C101 P1 119.1(13) . . ? C101 C102 C103 122.6(17) . . ? C104 C103 C102 120.5(18) . . ? C103 C104 C105 117.9(19) . . ? C106 C105 C104 121.7(19) . . ? C105 C106 C101 120.1(17) . . ? C112 C107 C108 120.1(17) . . ? C112 C107 P1 125.3(14) . . ? C108 C107 P1 114.5(13) . . ? C107 C108 C109 121.2(21) . . ? C108 C109 C110 114.6(22) . . ? C111 C110 C109 124.4(21) . . ? C110 C111 C112 119.7(21) . . ? C111 C112 C107 119.8(20) . . ? C206 C201 C202 119.0(16) . . ? C206 C201 P2 121.1(13) . . ? C202 C201 P2 119.3(14) . . ? C203 C202 C201 117.5(18) . . ? C204 C203 C202 123.3(18) . . ? C203 C204 C205 119.6(18) . . ? C206 C205 C204 119.9(20) . . ? C201 C206 C205 120.6(19) . . ? C208 C207 C212 115.6(15) . . ? C208 C207 P2 119.3(12) . . ? C212 C207 P2 124.9(12) . . ? C207 C208 C209 123.6(16) . . ? C210 C209 C208 119.5(17) . . ? C209 C210 C211 119.8(17) . . ? C210 C211 C212 120.5(17) . . ? C211 C212 C207 120.9(17) . . ? C306 C301 C302 114.8(29) . . ? C306 C301 P3 129.1(26) . . ? C302 C301 P3 116.1(17) . . ? C303 C302 C301 119.5(31) . . ? C302 C303 C304 109.3(36) . . ? C305 C304 C303 126.0(42) . . ? C304 C305 C306 122.5(52) . . ? C301 C306 C305 127.5(46) . . ? C312 C307 C308 114.7(37) . . ? C312 C307 P3 125.7(34) . . ? C308 C307 P3 119.1(26) . . ? C309 C308 C307 121.5(35) . . ? C308 C309 C310 116.8(35) . . ? C311 C310 C309 123.2(38) . . ? C312 C311 C310 111.3(41) . . ? C307 C312 C311 131.2(47) . . ? C02A C01A C06A 122.7(31) . . ? C02A C01A P3 119.2(25) . . ? C06A C01A P3 117.6(20) . . ? C01A C02A C03A 118.1(40) . . ? C04A C03A C02A 118.7(42) . . ? C05A C04A C03A 118.2(41) . . ? C04A C05A C06A 120.5(43) . . ? C05A C06A C01A 114.7(36) . . ? C08A C07A C12A 120.8(32) . . ? C08A C07A P3 117.8(25) . . ? C12A C07A P3 121.3(26) . . ? C07A C08A C09A 126.2(36) . . ? C10A C09A C08A 111.3(38) . . ? C11A C10A C09A 126.9(41) . . ? C10A C11A C12A 118.4(40) . . ? C07A C12A C11A 116.2(34) . . ? _refine_diff_density_max 1.078 _refine_diff_density_min -1.485 _refine_diff_density_rms 0.186