Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_roulet10 _database_code_depnum_ccdc_archive 'CCDC 246661' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H99 I2 O2 P3 Pt3, C7 H8' _chemical_formula_sum 'C63 H107 I2 O2 P3 Pt3' _chemical_formula_weight 1828.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 10.4474(4) _cell_length_b 14.1166(9) _cell_length_c 23.8599(12) _cell_angle_alpha 84.786(5) _cell_angle_beta 79.565(4) _cell_angle_gamma 78.851(4) _cell_volume 3389.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 7199 _cell_measurement_theta_min 2.34105 _cell_measurement_theta_max 27.5454 _exptl_crystal_description prismatic _exptl_crystal_colour red-green _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.791 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1772 _exptl_absorpt_coefficient_mu 7.195 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(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 'Oxford Diffraction KM4/Sapphire CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20350 _diffrn_reflns_av_R_equivalents 0.0473 _diffrn_reflns_av_sigmaI/netI 0.0692 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 25.03 _reflns_number_total 10528 _reflns_number_gt 8055 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction CrysAlis RED' _computing_data_reduction 'Oxford Diffraction CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10528 _refine_ls_number_parameters 333 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0696 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1533 _refine_ls_wR_factor_gt 0.1380 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.000 _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 0.38665(5) 0.22245(3) 0.30828(2) 0.01523(14) Uani 1 1 d . . . Pt2 Pt 0.45299(5) 0.34868(3) 0.21852(2) 0.01574(14) Uani 1 1 d . . . Pt3 Pt 0.59486(5) 0.16587(3) 0.22442(2) 0.01620(14) Uani 1 1 d . . . I1 I 0.32868(9) 0.05472(6) 0.27688(4) 0.0264(2) Uani 1 1 d . . . I2 I 0.51451(9) 0.23596(6) 0.12612(4) 0.0229(2) Uani 1 1 d . . . P1 P 0.2626(3) 0.2231(2) 0.39977(14) 0.0148(7) Uani 1 1 d . . . P2 P 0.4338(3) 0.5057(2) 0.18711(14) 0.0152(7) Uani 1 1 d . . . P3 P 0.7918(3) 0.0613(2) 0.19820(14) 0.0160(7) Uani 1 1 d . . . O1 O 0.6430(10) 0.1419(7) 0.3457(4) 0.029(2) Uiso 1 1 d . . . O2 O 0.4049(9) 0.4213(7) 0.3337(4) 0.024(2) Uiso 1 1 d . . . C1 C 0.5960(12) 0.1628(9) 0.3040(5) 0.016(3) Uiso 1 1 d . . . C2 C 0.4143(12) 0.3621(9) 0.3014(5) 0.016(3) Uiso 1 1 d . . . C3 C 0.2585(13) 0.0986(9) 0.4296(5) 0.019(3) Uiso 1 1 d . . . H3 H 0.2219 0.0669 0.4017 0.023 Uiso 1 1 calc R . . C4 C 0.3978(13) 0.0392(10) 0.4321(6) 0.024(3) Uiso 1 1 d . . . H4A H 0.4555 0.0473 0.3949 0.029 Uiso 1 1 calc R . . H4B H 0.4362 0.0643 0.4615 0.029 Uiso 1 1 calc R . . C5 C 0.3951(17) -0.0661(12) 0.4458(7) 0.040(4) Uiso 1 1 d . . . H5A H 0.4857 -0.1006 0.4492 0.048 Uiso 1 1 calc R . . H5B H 0.3671 -0.0928 0.4140 0.048 Uiso 1 1 calc R . . C6 C 0.3005(14) -0.0850(11) 0.5019(6) 0.030(3) Uiso 1 1 d . . . H6A H 0.2923 -0.1541 0.5062 0.036 Uiso 1 1 calc R . . H6B H 0.3372 -0.0701 0.5348 0.036 Uiso 1 1 calc R . . C7 C 0.1628(15) -0.0215(10) 0.5010(6) 0.031(3) Uiso 1 1 d . . . H7A H 0.1208 -0.0441 0.4719 0.037 Uiso 1 1 calc R . . H7B H 0.1064 -0.0294 0.5386 0.037 Uiso 1 1 calc R . . C8 C 0.1689(15) 0.0857(10) 0.4878(6) 0.029(3) Uiso 1 1 d . . . H8A H 0.2048 0.1103 0.5181 0.035 Uiso 1 1 calc R . . H8B H 0.0788 0.1231 0.4866 0.035 Uiso 1 1 calc R . . C9 C 0.3181(13) 0.2990(9) 0.4475(5) 0.020(3) Uiso 1 1 d . . . H9 H 0.2895 0.3674 0.4334 0.024 Uiso 1 1 calc R . . C10 C 0.2537(16) 0.2933(11) 0.5100(6) 0.035(4) Uiso 1 1 d . . . H10A H 0.1563 0.3045 0.5129 0.042 Uiso 1 1 calc R . . H10B H 0.2827 0.2281 0.5274 0.042 Uiso 1 1 calc R . . C11 C 0.2928(15) 0.3692(12) 0.5416(7) 0.037(4) Uiso 1 1 d . . . H11A H 0.2575 0.4344 0.5260 0.045 Uiso 1 1 calc R . . H11B H 0.2532 0.3638 0.5825 0.045 Uiso 1 1 calc R . . C12 C 0.4406(14) 0.3571(11) 0.5363(6) 0.030(3) Uiso 1 1 d . . . H12A H 0.4751 0.2944 0.5552 0.036 Uiso 1 1 calc R . . H12B H 0.4629 0.4093 0.5557 0.036 Uiso 1 1 calc R . . C13 C 0.5050(16) 0.3603(11) 0.4744(6) 0.034(4) Uiso 1 1 d . . . H13A H 0.4768 0.4252 0.4565 0.041 Uiso 1 1 calc R . . H13B H 0.6023 0.3494 0.4720 0.041 Uiso 1 1 calc R . . C14 C 0.4690(13) 0.2851(10) 0.4425(6) 0.023(3) Uiso 1 1 d . . . H14A H 0.5035 0.2198 0.4583 0.027 Uiso 1 1 calc R . . H14B H 0.5099 0.2906 0.4018 0.027 Uiso 1 1 calc R . . C15 C 0.0887(12) 0.2766(9) 0.4000(5) 0.018(3) Uiso 1 1 d . . . H15 H 0.0453 0.2871 0.4404 0.022 Uiso 1 1 calc R . . C16 C 0.0759(14) 0.3743(10) 0.3666(6) 0.028(3) Uiso 1 1 d . . . H16A H 0.1215 0.3659 0.3268 0.033 Uiso 1 1 calc R . . H16B H 0.1190 0.4183 0.3839 0.033 Uiso 1 1 calc R . . C17 C -0.0728(16) 0.4203(12) 0.3668(7) 0.039(4) Uiso 1 1 d . . . H17A H -0.1149 0.4361 0.4063 0.046 Uiso 1 1 calc R . . H17B H -0.0779 0.4815 0.3429 0.046 Uiso 1 1 calc R . . C18 C -0.1484(17) 0.3561(11) 0.3453(7) 0.038(4) Uiso 1 1 d . . . H18A H -0.1160 0.3483 0.3040 0.046 Uiso 1 1 calc R . . H18B H -0.2432 0.3861 0.3502 0.046 Uiso 1 1 calc R . . C19 C -0.1329(17) 0.2588(13) 0.3768(8) 0.047(4) Uiso 1 1 d . . . H19A H -0.1806 0.2167 0.3604 0.057 Uiso 1 1 calc R . . H19B H -0.1741 0.2664 0.4173 0.057 Uiso 1 1 calc R . . C20 C 0.0117(15) 0.2094(11) 0.3740(7) 0.033(4) Uiso 1 1 d . . . H20A H 0.0527 0.1980 0.3338 0.040 Uiso 1 1 calc R . . H20B H 0.0168 0.1462 0.3958 0.040 Uiso 1 1 calc R . . C21 C 0.4749(12) 0.5795(9) 0.2371(5) 0.016(3) Uiso 1 1 d . . . H21 H 0.4163 0.5649 0.2737 0.019 Uiso 1 1 calc R . . C22 C 0.6136(14) 0.5483(10) 0.2516(6) 0.028(3) Uiso 1 1 d . . . H22A H 0.6793 0.5636 0.2182 0.034 Uiso 1 1 calc R . . H22B H 0.6309 0.4775 0.2601 0.034 Uiso 1 1 calc R . . C23 C 0.6299(16) 0.6001(11) 0.3037(7) 0.034(4) Uiso 1 1 d . . . H23A H 0.5719 0.5783 0.3380 0.041 Uiso 1 1 calc R . . H23B H 0.7225 0.5817 0.3103 0.041 Uiso 1 1 calc R . . C24 C 0.5960(16) 0.7080(12) 0.2954(7) 0.042(4) Uiso 1 1 d . . . H24A H 0.6615 0.7311 0.2644 0.050 Uiso 1 1 calc R . . H24B H 0.6003 0.7378 0.3308 0.050 Uiso 1 1 calc R . . C25 C 0.4582(17) 0.7390(12) 0.2804(7) 0.043(4) Uiso 1 1 d . . . H25A H 0.3921 0.7218 0.3131 0.051 Uiso 1 1 calc R . . H25B H 0.4400 0.8102 0.2732 0.051 Uiso 1 1 calc R . . C26 C 0.4446(16) 0.6928(11) 0.2298(6) 0.032(3) Uiso 1 1 d . . . H26A H 0.5058 0.7143 0.1965 0.039 Uiso 1 1 calc R . . H26B H 0.3532 0.7139 0.2219 0.039 Uiso 1 1 calc R . . C27 C 0.2632(12) 0.5634(9) 0.1758(5) 0.017(3) Uiso 1 1 d . . . H27 H 0.2664 0.6312 0.1602 0.021 Uiso 1 1 calc R . . C28 C 0.1688(13) 0.5687(10) 0.2331(6) 0.026(3) Uiso 1 1 d . . . H28A H 0.1689 0.5028 0.2513 0.031 Uiso 1 1 calc R . . H28B H 0.1991 0.6076 0.2588 0.031 Uiso 1 1 calc R . . C29 C 0.0285(16) 0.6147(12) 0.2238(7) 0.037(4) Uiso 1 1 d . . . H29A H -0.0325 0.6120 0.2606 0.045 Uiso 1 1 calc R . . H29B H 0.0267 0.6837 0.2112 0.045 Uiso 1 1 calc R . . C30 C -0.0217(16) 0.5655(11) 0.1797(6) 0.035(4) Uiso 1 1 d . . . H30A H -0.0334 0.4993 0.1944 0.042 Uiso 1 1 calc R . . H30B H -0.1086 0.6024 0.1726 0.042 Uiso 1 1 calc R . . C31 C 0.0749(15) 0.5609(12) 0.1254(7) 0.036(4) Uiso 1 1 d . . . H31A H 0.0762 0.6274 0.1084 0.043 Uiso 1 1 calc R . . H31B H 0.0445 0.5246 0.0983 0.043 Uiso 1 1 calc R . . C32 C 0.2169(15) 0.5126(11) 0.1328(6) 0.033(4) Uiso 1 1 d . . . H32A H 0.2189 0.4437 0.1456 0.039 Uiso 1 1 calc R . . H32B H 0.2769 0.5155 0.0957 0.039 Uiso 1 1 calc R . . C33 C 0.5377(12) 0.5167(9) 0.1171(5) 0.015(3) Uiso 1 1 d . . . H33 H 0.5009 0.4825 0.0904 0.018 Uiso 1 1 calc R . . C34 C 0.5391(13) 0.6206(10) 0.0903(6) 0.022(3) Uiso 1 1 d . . . H34A H 0.4469 0.6558 0.0918 0.026 Uiso 1 1 calc R . . H34B H 0.5842 0.6553 0.1129 0.026 Uiso 1 1 calc R . . C35 C 0.6104(15) 0.6202(11) 0.0280(6) 0.032(3) Uiso 1 1 d . . . H35A H 0.5615 0.5898 0.0048 0.038 Uiso 1 1 calc R . . H35B H 0.6113 0.6876 0.0125 0.038 Uiso 1 1 calc R . . C36 C 0.7530(14) 0.5644(10) 0.0234(6) 0.030(3) Uiso 1 1 d . . . H36A H 0.8057 0.6000 0.0417 0.036 Uiso 1 1 calc R . . H36B H 0.7936 0.5592 -0.0173 0.036 Uiso 1 1 calc R . . C37 C 0.7550(14) 0.4616(10) 0.0530(6) 0.024(3) Uiso 1 1 d . . . H37A H 0.7110 0.4237 0.0319 0.029 Uiso 1 1 calc R . . H37B H 0.8478 0.4282 0.0519 0.029 Uiso 1 1 calc R . . C38 C 0.6844(13) 0.4661(10) 0.1151(6) 0.022(3) Uiso 1 1 d . . . H38A H 0.7294 0.5026 0.1367 0.026 Uiso 1 1 calc R . . H38B H 0.6882 0.3999 0.1331 0.026 Uiso 1 1 calc R . . C39 C 0.9300(13) 0.1233(9) 0.1673(5) 0.021(3) Uiso 1 1 d . . . H39 H 1.0127 0.0733 0.1623 0.026 Uiso 1 1 calc R . . C40 C 0.9473(13) 0.1964(10) 0.2078(6) 0.023(3) Uiso 1 1 d . . . H40A H 0.9602 0.1630 0.2453 0.027 Uiso 1 1 calc R . . H40B H 0.8663 0.2465 0.2140 0.027 Uiso 1 1 calc R . . C41 C 1.0684(17) 0.2453(12) 0.1829(7) 0.042(4) Uiso 1 1 d . . . H41A H 1.0762 0.2937 0.2091 0.050 Uiso 1 1 calc R . . H41B H 1.1504 0.1960 0.1794 0.050 Uiso 1 1 calc R . . C42 C 1.0522(15) 0.2943(11) 0.1249(6) 0.032(3) Uiso 1 1 d . . . H42A H 0.9751 0.3479 0.1294 0.038 Uiso 1 1 calc R . . H42B H 1.1318 0.3223 0.1089 0.038 Uiso 1 1 calc R . . C43 C 1.0322(15) 0.2254(11) 0.0838(6) 0.031(3) Uiso 1 1 d . . . H43A H 1.1137 0.1762 0.0757 0.037 Uiso 1 1 calc R . . H43B H 1.0165 0.2616 0.0474 0.037 Uiso 1 1 calc R . . C44 C 0.9142(13) 0.1740(10) 0.1077(6) 0.023(3) Uiso 1 1 d . . . H44A H 0.9092 0.1255 0.0811 0.028 Uiso 1 1 calc R . . H44B H 0.8308 0.2219 0.1110 0.028 Uiso 1 1 calc R . . C45 C 0.7812(13) -0.0194(9) 0.1430(5) 0.019(3) Uiso 1 1 d . . . H45 H 0.7613 0.0247 0.1092 0.023 Uiso 1 1 calc R . . C46 C 0.9074(15) -0.0870(11) 0.1217(6) 0.030(3) Uiso 1 1 d . . . H46A H 0.9289 -0.1368 0.1522 0.036 Uiso 1 1 calc R . . H46B H 0.9810 -0.0503 0.1118 0.036 Uiso 1 1 calc R . . C47 C 0.8930(18) -0.1360(14) 0.0692(8) 0.050(5) Uiso 1 1 d . . . H47A H 0.8799 -0.0864 0.0376 0.060 Uiso 1 1 calc R . . H47B H 0.9755 -0.1821 0.0568 0.060 Uiso 1 1 calc R . . C48 C 0.7776(15) -0.1895(11) 0.0812(7) 0.035(4) Uiso 1 1 d . . . H48A H 0.7977 -0.2456 0.1083 0.042 Uiso 1 1 calc R . . H48B H 0.7667 -0.2145 0.0453 0.042 Uiso 1 1 calc R . . C49 C 0.6486(14) -0.1260(10) 0.1061(6) 0.027(3) Uiso 1 1 d . . . H49A H 0.5798 -0.1664 0.1183 0.032 Uiso 1 1 calc R . . H49B H 0.6188 -0.0774 0.0764 0.032 Uiso 1 1 calc R . . C50 C 0.6661(13) -0.0731(10) 0.1585(6) 0.023(3) Uiso 1 1 d . . . H50A H 0.5839 -0.0268 0.1712 0.028 Uiso 1 1 calc R . . H50B H 0.6820 -0.1211 0.1906 0.028 Uiso 1 1 calc R . . C51 C 0.8484(12) -0.0080(9) 0.2616(5) 0.016(3) Uiso 1 1 d . . . H51 H 0.8404 0.0420 0.2898 0.019 Uiso 1 1 calc R . . C52 C 0.9903(15) -0.0610(11) 0.2573(6) 0.034(4) Uiso 1 1 d . . . H52A H 1.0507 -0.0170 0.2390 0.040 Uiso 1 1 calc R . . H52B H 1.0037 -0.1165 0.2330 0.040 Uiso 1 1 calc R . . C53 C 1.0245(15) -0.0980(11) 0.3166(6) 0.034(4) Uiso 1 1 d . . . H53A H 1.1161 -0.1351 0.3122 0.040 Uiso 1 1 calc R . . H53B H 1.0195 -0.0424 0.3398 0.040 Uiso 1 1 calc R . . C54 C 0.9281(14) -0.1628(11) 0.3469(6) 0.030(3) Uiso 1 1 d . . . H54A H 0.9412 -0.2223 0.3260 0.036 Uiso 1 1 calc R . . H54B H 0.9467 -0.1819 0.3859 0.036 Uiso 1 1 calc R . . C55 C 0.7854(14) -0.1110(10) 0.3501(6) 0.028(3) Uiso 1 1 d . . . H55A H 0.7699 -0.0552 0.3744 0.034 Uiso 1 1 calc R . . H55B H 0.7255 -0.1556 0.3682 0.034 Uiso 1 1 calc R . . C56 C 0.7532(14) -0.0751(10) 0.2907(6) 0.026(3) Uiso 1 1 d . . . H56A H 0.6608 -0.0396 0.2943 0.032 Uiso 1 1 calc R . . H56B H 0.7618 -0.1310 0.2672 0.032 Uiso 1 1 calc R . . C57 C 1.2808(14) -0.1471(10) 0.0565(6) 0.027(3) Uiso 1 1 d . . . C58 C 1.2637(15) -0.1482(11) 0.1155(6) 0.031(3) Uiso 1 1 d . . . H58 H 1.2353 -0.2023 0.1374 0.038 Uiso 1 1 calc R . . C59 C 1.2867(15) -0.0730(11) 0.1435(7) 0.033(4) Uiso 1 1 d . . . H59 H 1.2749 -0.0754 0.1840 0.040 Uiso 1 1 calc R . . C60 C 1.3272(14) 0.0056(11) 0.1112(6) 0.031(3) Uiso 1 1 d . . . H60 H 1.3401 0.0589 0.1297 0.038 Uiso 1 1 calc R . . C61 C 1.3486(17) 0.0074(13) 0.0535(7) 0.044(4) Uiso 1 1 d . . . H61 H 1.3808 0.0602 0.0316 0.053 Uiso 1 1 calc R . . C62 C 1.3226(15) -0.0703(11) 0.0257(7) 0.036(4) Uiso 1 1 d . . . H62 H 1.3348 -0.0682 -0.0148 0.043 Uiso 1 1 calc R . . C63 C 1.2621(17) -0.2309(12) 0.0240(7) 0.040(4) Uiso 1 1 d . . . H63A H 1.2173 -0.2050 -0.0083 0.060 Uiso 1 1 calc R . . H63B H 1.2084 -0.2718 0.0496 0.060 Uiso 1 1 calc R . . H63C H 1.3487 -0.2694 0.0098 0.060 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0191(3) 0.0119(2) 0.0134(3) 0.00348(18) -0.00068(19) -0.00346(19) Pt2 0.0208(3) 0.0114(2) 0.0136(3) 0.00373(18) -0.0011(2) -0.0031(2) Pt3 0.0189(3) 0.0131(2) 0.0144(3) 0.00323(19) -0.00096(19) -0.0012(2) I1 0.0330(5) 0.0217(4) 0.0253(5) -0.0008(4) -0.0004(4) -0.0115(4) I2 0.0315(5) 0.0198(4) 0.0158(4) 0.0020(3) -0.0031(4) -0.0032(4) P1 0.0174(18) 0.0123(15) 0.0152(16) 0.0015(13) -0.0028(13) -0.0051(13) P2 0.0162(17) 0.0123(15) 0.0186(17) 0.0028(13) -0.0065(13) -0.0045(13) P3 0.0179(18) 0.0120(15) 0.0173(17) 0.0027(13) -0.0009(13) -0.0041(13) _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 C2 2.034(13) . ? Pt1 C1 2.174(12) . ? Pt1 P1 2.328(3) . ? Pt1 Pt3 2.7231(7) . ? Pt1 Pt2 2.7366(6) . ? Pt1 I1 2.7524(11) . ? Pt2 C2 1.963(12) . ? Pt2 P2 2.258(3) . ? Pt2 Pt3 2.7215(6) . ? Pt2 I2 2.7448(10) . ? Pt3 C1 1.898(12) . ? Pt3 P3 2.309(3) . ? Pt3 I2 2.6748(10) . ? P1 C15 1.827(13) . ? P1 C3 1.840(13) . ? P1 C9 1.867(14) . ? P2 C21 1.810(13) . ? P2 C33 1.832(12) . ? P2 C27 1.867(13) . ? P3 C39 1.838(14) . ? P3 C45 1.850(14) . ? P3 C51 1.850(12) . ? O1 C1 1.177(15) . ? O2 C2 1.168(15) . ? C3 C4 1.541(18) . ? C3 C8 1.545(18) . ? C3 H3 1.0000 . ? C4 C5 1.50(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.55(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.544(19) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.53(2) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.522(19) . ? C9 C14 1.535(19) . ? C9 H9 1.0000 . ? C10 C11 1.52(2) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.50(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.508(19) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.50(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.524(18) . ? C15 C20 1.59(2) . ? C15 H15 1.0000 . ? C16 C17 1.56(2) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.49(2) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.50(2) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.53(2) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.523(18) . ? C21 C26 1.569(18) . ? C21 H21 1.0000 . ? C22 C23 1.55(2) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.50(2) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.52(2) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.46(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C32 1.50(2) . ? C27 C28 1.532(17) . ? C27 H27 1.0000 . ? C28 C29 1.53(2) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.53(2) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.49(2) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.54(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.548(17) . ? C33 C38 1.555(17) . ? C33 H33 1.0000 . ? C34 C35 1.539(18) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.53(2) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.553(19) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.532(17) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.534(19) . ? C39 C44 1.554(18) . ? C39 H39 1.0000 . ? C40 C41 1.56(2) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.51(2) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.51(2) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.54(2) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.505(18) . ? C45 C50 1.516(18) . ? C45 H45 1.0000 . ? C46 C47 1.53(2) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.51(2) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.520(19) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.569(19) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.515(19) . ? C51 C56 1.538(18) . ? C51 H51 1.0000 . ? C52 C53 1.54(2) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.53(2) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.520(19) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.536(19) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C62 1.35(2) . ? C57 C58 1.38(2) . ? C57 C63 1.53(2) . ? C58 C59 1.39(2) . ? C58 H58 0.9500 . ? C59 C60 1.38(2) . ? C59 H59 0.9500 . ? C60 C61 1.35(2) . ? C60 H60 0.9500 . ? C61 C62 1.42(2) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pt1 C1 93.9(5) . . ? C2 Pt1 P1 98.1(3) . . ? C1 Pt1 P1 114.9(3) . . ? C2 Pt1 Pt3 93.6(3) . . ? C1 Pt1 Pt3 43.8(3) . . ? P1 Pt1 Pt3 156.66(8) . . ? C2 Pt1 Pt2 45.7(3) . . ? C1 Pt1 Pt2 88.5(3) . . ? P1 Pt1 Pt2 139.93(8) . . ? Pt3 Pt1 Pt2 59.796(17) . . ? C2 Pt1 I1 158.2(4) . . ? C1 Pt1 I1 93.5(3) . . ? P1 Pt1 I1 97.29(9) . . ? Pt3 Pt1 I1 77.83(3) . . ? Pt2 Pt1 I1 114.14(3) . . ? C2 Pt2 P2 100.3(4) . . ? C2 Pt2 Pt3 95.3(3) . . ? P2 Pt2 Pt3 151.31(9) . . ? C2 Pt2 Pt1 47.9(4) . . ? P2 Pt2 Pt1 145.24(9) . . ? Pt3 Pt2 Pt1 59.854(17) . . ? C2 Pt2 I2 150.8(4) . . ? P2 Pt2 I2 108.92(9) . . ? Pt3 Pt2 I2 58.59(2) . . ? Pt1 Pt2 I2 103.60(3) . . ? C1 Pt3 P3 98.7(4) . . ? C1 Pt3 I2 155.3(4) . . ? P3 Pt3 I2 105.09(9) . . ? C1 Pt3 Pt2 94.9(4) . . ? P3 Pt3 Pt2 148.08(8) . . ? I2 Pt3 Pt2 61.14(2) . . ? C1 Pt3 Pt1 52.5(4) . . ? P3 Pt3 Pt1 147.27(8) . . ? I2 Pt3 Pt1 105.88(3) . . ? Pt2 Pt3 Pt1 60.349(17) . . ? Pt3 I2 Pt2 60.27(2) . . ? C15 P1 C3 104.1(6) . . ? C15 P1 C9 104.0(6) . . ? C3 P1 C9 113.2(6) . . ? C15 P1 Pt1 112.2(4) . . ? C3 P1 Pt1 110.5(4) . . ? C9 P1 Pt1 112.4(4) . . ? C21 P2 C33 110.7(6) . . ? C21 P2 C27 105.0(6) . . ? C33 P2 C27 104.9(5) . . ? C21 P2 Pt2 112.1(4) . . ? C33 P2 Pt2 109.8(4) . . ? C27 P2 Pt2 113.9(4) . . ? C39 P3 C45 105.0(6) . . ? C39 P3 C51 103.4(6) . . ? C45 P3 C51 111.7(6) . . ? C39 P3 Pt3 113.4(4) . . ? C45 P3 Pt3 112.3(4) . . ? C51 P3 Pt3 110.6(4) . . ? O1 C1 Pt3 154.7(10) . . ? O1 C1 Pt1 121.2(9) . . ? Pt3 C1 Pt1 83.6(5) . . ? O2 C2 Pt2 138.9(10) . . ? O2 C2 Pt1 134.7(10) . . ? Pt2 C2 Pt1 86.4(5) . . ? C4 C3 C8 109.0(11) . . ? C4 C3 P1 112.6(9) . . ? C8 C3 P1 117.3(9) . . ? C4 C3 H3 105.7 . . ? C8 C3 H3 105.7 . . ? P1 C3 H3 105.7 . . ? C5 C4 C3 112.0(12) . . ? C5 C4 H4A 109.2 . . ? C3 C4 H4A 109.2 . . ? C5 C4 H4B 109.2 . . ? C3 C4 H4B 109.2 . . ? H4A C4 H4B 107.9 . . ? C4 C5 C6 112.7(13) . . ? C4 C5 H5A 109.1 . . ? C6 C5 H5A 109.1 . . ? C4 C5 H5B 109.1 . . ? C6 C5 H5B 109.1 . . ? H5A C5 H5B 107.8 . . ? C7 C6 C5 110.1(12) . . ? C7 C6 H6A 109.6 . . ? C5 C6 H6A 109.6 . . ? C7 C6 H6B 109.6 . . ? C5 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? C8 C7 C6 112.8(13) . . ? C8 C7 H7A 109.0 . . ? C6 C7 H7A 109.0 . . ? C8 C7 H7B 109.0 . . ? C6 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C7 C8 C3 109.4(11) . . ? C7 C8 H8A 109.8 . . ? C3 C8 H8A 109.8 . . ? C7 C8 H8B 109.8 . . ? C3 C8 H8B 109.8 . . ? H8A C8 H8B 108.2 . . ? C10 C9 C14 110.2(11) . . ? C10 C9 P1 115.6(10) . . ? C14 C9 P1 113.7(9) . . ? C10 C9 H9 105.4 . . ? C14 C9 H9 105.4 . . ? P1 C9 H9 105.4 . . ? C11 C10 C9 109.6(13) . . ? C11 C10 H10A 109.7 . . ? C9 C10 H10A 109.7 . . ? C11 C10 H10B 109.7 . . ? C9 C10 H10B 109.7 . . ? H10A C10 H10B 108.2 . . ? C12 C11 C10 111.4(13) . . ? C12 C11 H11A 109.3 . . ? C10 C11 H11A 109.3 . . ? C12 C11 H11B 109.3 . . ? C10 C11 H11B 109.3 . . ? H11A C11 H11B 108.0 . . ? C11 C12 C13 110.8(13) . . ? C11 C12 H12A 109.5 . . ? C13 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 108.1 . . ? C14 C13 C12 111.5(13) . . ? C14 C13 H13A 109.3 . . ? C12 C13 H13A 109.3 . . ? C14 C13 H13B 109.3 . . ? C12 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? C13 C14 C9 110.0(11) . . ? C13 C14 H14A 109.7 . . ? C9 C14 H14A 109.7 . . ? C13 C14 H14B 109.7 . . ? C9 C14 H14B 109.7 . . ? H14A C14 H14B 108.2 . . ? C16 C15 C20 108.7(11) . . ? C16 C15 P1 110.8(9) . . ? C20 C15 P1 112.7(9) . . ? C16 C15 H15 108.2 . . ? C20 C15 H15 108.2 . . ? P1 C15 H15 108.2 . . ? C15 C16 C17 110.8(12) . . ? C15 C16 H16A 109.5 . . ? C17 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C17 C16 H16B 109.5 . . ? H16A C16 H16B 108.1 . . ? C18 C17 C16 113.3(13) . . ? C18 C17 H17A 108.9 . . ? C16 C17 H17A 108.9 . . ? C18 C17 H17B 108.9 . . ? C16 C17 H17B 108.9 . . ? H17A C17 H17B 107.7 . . ? C17 C18 C19 110.8(15) . . ? C17 C18 H18A 109.5 . . ? C19 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 108.1 . . ? C18 C19 C20 112.9(15) . . ? C18 C19 H19A 109.0 . . ? C20 C19 H19A 109.0 . . ? C18 C19 H19B 109.0 . . ? C20 C19 H19B 109.0 . . ? H19A C19 H19B 107.8 . . ? C19 C20 C15 109.2(13) . . ? C19 C20 H20A 109.8 . . ? C15 C20 H20A 109.8 . . ? C19 C20 H20B 109.8 . . ? C15 C20 H20B 109.8 . . ? H20A C20 H20B 108.3 . . ? C22 C21 C26 108.5(11) . . ? C22 C21 P2 114.8(9) . . ? C26 C21 P2 121.0(9) . . ? C22 C21 H21 103.4 . . ? C26 C21 H21 103.4 . . ? P2 C21 H21 103.4 . . ? C21 C22 C23 111.2(11) . . ? C21 C22 H22A 109.4 . . ? C23 C22 H22A 109.4 . . ? C21 C22 H22B 109.4 . . ? C23 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? C24 C23 C22 112.3(13) . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23B 109.1 . . ? C22 C23 H23B 109.1 . . ? H23A C23 H23B 107.9 . . ? C23 C24 C25 110.9(15) . . ? C23 C24 H24A 109.5 . . ? C25 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C26 C25 C24 111.6(14) . . ? C26 C25 H25A 109.3 . . ? C24 C25 H25A 109.3 . . ? C26 C25 H25B 109.3 . . ? C24 C25 H25B 109.3 . . ? H25A C25 H25B 108.0 . . ? C25 C26 C21 112.6(12) . . ? C25 C26 H26A 109.1 . . ? C21 C26 H26A 109.1 . . ? C25 C26 H26B 109.1 . . ? C21 C26 H26B 109.1 . . ? H26A C26 H26B 107.8 . . ? C32 C27 C28 112.6(12) . . ? C32 C27 P2 111.4(9) . . ? C28 C27 P2 110.0(9) . . ? C32 C27 H27 107.5 . . ? C28 C27 H27 107.5 . . ? P2 C27 H27 107.5 . . ? C29 C28 C27 110.1(11) . . ? C29 C28 H28A 109.6 . . ? C27 C28 H28A 109.6 . . ? C29 C28 H28B 109.6 . . ? C27 C28 H28B 109.6 . . ? H28A C28 H28B 108.2 . . ? C30 C29 C28 113.5(13) . . ? C30 C29 H29A 108.9 . . ? C28 C29 H29A 108.9 . . ? C30 C29 H29B 108.9 . . ? C28 C29 H29B 108.9 . . ? H29A C29 H29B 107.7 . . ? C31 C30 C29 109.7(14) . . ? C31 C30 H30A 109.7 . . ? C29 C30 H30A 109.7 . . ? C31 C30 H30B 109.7 . . ? C29 C30 H30B 109.7 . . ? H30A C30 H30B 108.2 . . ? C30 C31 C32 113.8(13) . . ? C30 C31 H31A 108.8 . . ? C32 C31 H31A 108.8 . . ? C30 C31 H31B 108.8 . . ? C32 C31 H31B 108.8 . . ? H31A C31 H31B 107.7 . . ? C27 C32 C31 109.9(12) . . ? C27 C32 H32A 109.7 . . ? C31 C32 H32A 109.7 . . ? C27 C32 H32B 109.7 . . ? C31 C32 H32B 109.7 . . ? H32A C32 H32B 108.2 . . ? C34 C33 C38 107.0(10) . . ? C34 C33 P2 116.3(8) . . ? C38 C33 P2 114.1(8) . . ? C34 C33 H33 106.3 . . ? C38 C33 H33 106.3 . . ? P2 C33 H33 106.3 . . ? C35 C34 C33 111.5(11) . . ? C35 C34 H34A 109.3 . . ? C33 C34 H34A 109.3 . . ? C35 C34 H34B 109.3 . . ? C33 C34 H34B 109.3 . . ? H34A C34 H34B 108.0 . . ? C36 C35 C34 111.1(12) . . ? C36 C35 H35A 109.4 . . ? C34 C35 H35A 109.4 . . ? C36 C35 H35B 109.4 . . ? C34 C35 H35B 109.4 . . ? H35A C35 H35B 108.0 . . ? C35 C36 C37 110.3(12) . . ? C35 C36 H36A 109.6 . . ? C37 C36 H36A 109.6 . . ? C35 C36 H36B 109.6 . . ? C37 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? C38 C37 C36 111.3(11) . . ? C38 C37 H37A 109.4 . . ? C36 C37 H37A 109.4 . . ? C38 C37 H37B 109.4 . . ? C36 C37 H37B 109.4 . . ? H37A C37 H37B 108.0 . . ? C37 C38 C33 109.7(11) . . ? C37 C38 H38A 109.7 . . ? C33 C38 H38A 109.7 . . ? C37 C38 H38B 109.7 . . ? C33 C38 H38B 109.7 . . ? H38A C38 H38B 108.2 . . ? C40 C39 C44 110.1(11) . . ? C40 C39 P3 110.9(9) . . ? C44 C39 P3 112.6(9) . . ? C40 C39 H39 107.7 . . ? C44 C39 H39 107.7 . . ? P3 C39 H39 107.7 . . ? C39 C40 C41 110.8(11) . . ? C39 C40 H40A 109.5 . . ? C41 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? C41 C40 H40B 109.5 . . ? H40A C40 H40B 108.1 . . ? C42 C41 C40 110.1(13) . . ? C42 C41 H41A 109.6 . . ? C40 C41 H41A 109.6 . . ? C42 C41 H41B 109.6 . . ? C40 C41 H41B 109.6 . . ? H41A C41 H41B 108.1 . . ? C43 C42 C41 112.3(13) . . ? C43 C42 H42A 109.1 . . ? C41 C42 H42A 109.1 . . ? C43 C42 H42B 109.1 . . ? C41 C42 H42B 109.1 . . ? H42A C42 H42B 107.9 . . ? C42 C43 C44 112.1(12) . . ? C42 C43 H43A 109.2 . . ? C44 C43 H43A 109.2 . . ? C42 C43 H43B 109.2 . . ? C44 C43 H43B 109.2 . . ? H43A C43 H43B 107.9 . . ? C43 C44 C39 110.6(12) . . ? C43 C44 H44A 109.5 . . ? C39 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 108.1 . . ? C46 C45 C50 111.0(11) . . ? C46 C45 P3 115.6(10) . . ? C50 C45 P3 113.6(9) . . ? C46 C45 H45 105.2 . . ? C50 C45 H45 105.2 . . ? P3 C45 H45 105.2 . . ? C45 C46 C47 110.4(13) . . ? C45 C46 H46A 109.6 . . ? C47 C46 H46A 109.6 . . ? C45 C46 H46B 109.6 . . ? C47 C46 H46B 109.6 . . ? H46A C46 H46B 108.1 . . ? C48 C47 C46 111.9(14) . . ? C48 C47 H47A 109.2 . . ? C46 C47 H47A 109.2 . . ? C48 C47 H47B 109.2 . . ? C46 C47 H47B 109.2 . . ? H47A C47 H47B 107.9 . . ? C47 C48 C49 112.7(13) . . ? C47 C48 H48A 109.0 . . ? C49 C48 H48A 109.0 . . ? C47 C48 H48B 109.0 . . ? C49 C48 H48B 109.0 . . ? H48A C48 H48B 107.8 . . ? C48 C49 C50 111.1(12) . . ? C48 C49 H49A 109.4 . . ? C50 C49 H49A 109.4 . . ? C48 C49 H49B 109.4 . . ? C50 C49 H49B 109.4 . . ? H49A C49 H49B 108.0 . . ? C45 C50 C49 110.8(11) . . ? C45 C50 H50A 109.5 . . ? C49 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 108.1 . . ? C52 C51 C56 110.0(11) . . ? C52 C51 P3 119.7(9) . . ? C56 C51 P3 112.3(9) . . ? C52 C51 H51 104.4 . . ? C56 C51 H51 104.4 . . ? P3 C51 H51 104.4 . . ? C51 C52 C53 111.6(12) . . ? C51 C52 H52A 109.3 . . ? C53 C52 H52A 109.3 . . ? C51 C52 H52B 109.3 . . ? C53 C52 H52B 109.3 . . ? H52A C52 H52B 108.0 . . ? C54 C53 C52 110.2(13) . . ? C54 C53 H53A 109.6 . . ? C52 C53 H53A 109.6 . . ? C54 C53 H53B 109.6 . . ? C52 C53 H53B 109.6 . . ? H53A C53 H53B 108.1 . . ? C55 C54 C53 111.3(12) . . ? C55 C54 H54A 109.4 . . ? C53 C54 H54A 109.4 . . ? C55 C54 H54B 109.4 . . ? C53 C54 H54B 109.4 . . ? H54A C54 H54B 108.0 . . ? C54 C55 C56 111.5(12) . . ? C54 C55 H55A 109.3 . . ? C56 C55 H55A 109.3 . . ? C54 C55 H55B 109.3 . . ? C56 C55 H55B 109.3 . . ? H55A C55 H55B 108.0 . . ? C55 C56 C51 109.8(12) . . ? C55 C56 H56A 109.7 . . ? C51 C56 H56A 109.7 . . ? C55 C56 H56B 109.7 . . ? C51 C56 H56B 109.7 . . ? H56A C56 H56B 108.2 . . ? C62 C57 C58 118.5(15) . . ? C62 C57 C63 117.9(14) . . ? C58 C57 C63 123.5(14) . . ? C57 C58 C59 122.1(14) . . ? C57 C58 H58 119.0 . . ? C59 C58 H58 119.0 . . ? C60 C59 C58 118.5(15) . . ? C60 C59 H59 120.8 . . ? C58 C59 H59 120.8 . . ? C61 C60 C59 120.8(16) . . ? C61 C60 H60 119.6 . . ? C59 C60 H60 119.6 . . ? C60 C61 C62 119.6(16) . . ? C60 C61 H61 120.2 . . ? C62 C61 H61 120.2 . . ? C57 C62 C61 120.5(15) . . ? C57 C62 H62 119.7 . . ? C61 C62 H62 119.7 . . ? C57 C63 H63A 109.5 . . ? C57 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C57 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 Pt2 C2 -97.0(6) . . . . ? P1 Pt1 Pt2 C2 31.4(5) . . . . ? Pt3 Pt1 Pt2 C2 -132.0(5) . . . . ? I1 Pt1 Pt2 C2 169.9(5) . . . . ? C2 Pt1 Pt2 P2 -28.5(5) . . . . ? C1 Pt1 Pt2 P2 -125.5(4) . . . . ? P1 Pt1 Pt2 P2 2.9(2) . . . . ? Pt3 Pt1 Pt2 P2 -160.47(16) . . . . ? I1 Pt1 Pt2 P2 141.40(16) . . . . ? C2 Pt1 Pt2 Pt3 132.0(5) . . . . ? C1 Pt1 Pt2 Pt3 35.0(3) . . . . ? P1 Pt1 Pt2 Pt3 163.40(14) . . . . ? I1 Pt1 Pt2 Pt3 -58.13(3) . . . . ? C2 Pt1 Pt2 I2 172.5(5) . . . . ? C1 Pt1 Pt2 I2 75.5(3) . . . . ? P1 Pt1 Pt2 I2 -156.11(14) . . . . ? Pt3 Pt1 Pt2 I2 40.49(3) . . . . ? I1 Pt1 Pt2 I2 -17.64(4) . . . . ? C2 Pt2 Pt3 C1 -7.6(5) . . . . ? P2 Pt2 Pt3 C1 115.4(4) . . . . ? Pt1 Pt2 Pt3 C1 -41.2(4) . . . . ? I2 Pt2 Pt3 C1 -173.6(4) . . . . ? C2 Pt2 Pt3 P3 -122.9(4) . . . . ? P2 Pt2 Pt3 P3 0.1(3) . . . . ? Pt1 Pt2 Pt3 P3 -156.49(18) . . . . ? I2 Pt2 Pt3 P3 71.19(17) . . . . ? C2 Pt2 Pt3 I2 166.0(4) . . . . ? P2 Pt2 Pt3 I2 -71.08(19) . . . . ? Pt1 Pt2 Pt3 I2 132.32(3) . . . . ? C2 Pt2 Pt3 Pt1 33.6(4) . . . . ? P2 Pt2 Pt3 Pt1 156.60(19) . . . . ? I2 Pt2 Pt3 Pt1 -132.32(3) . . . . ? C2 Pt1 Pt3 C1 91.9(6) . . . . ? P1 Pt1 Pt3 C1 -28.2(5) . . . . ? Pt2 Pt1 Pt3 C1 124.1(5) . . . . ? I1 Pt1 Pt3 C1 -108.3(5) . . . . ? C2 Pt1 Pt3 P3 124.8(4) . . . . ? C1 Pt1 Pt3 P3 32.9(5) . . . . ? P1 Pt1 Pt3 P3 4.7(3) . . . . ? Pt2 Pt1 Pt3 P3 157.04(17) . . . . ? I1 Pt1 Pt3 P3 -75.41(17) . . . . ? C2 Pt1 Pt3 I2 -74.5(4) . . . . ? C1 Pt1 Pt3 I2 -166.5(5) . . . . ? P1 Pt1 Pt3 I2 165.3(2) . . . . ? Pt2 Pt1 Pt3 I2 -42.32(3) . . . . ? I1 Pt1 Pt3 I2 85.23(3) . . . . ? C2 Pt1 Pt3 Pt2 -32.2(4) . . . . ? C1 Pt1 Pt3 Pt2 -124.1(5) . . . . ? P1 Pt1 Pt3 Pt2 -152.3(2) . . . . ? I1 Pt1 Pt3 Pt2 127.55(3) . . . . ? C1 Pt3 I2 Pt2 15.5(9) . . . . ? P3 Pt3 I2 Pt2 -148.77(9) . . . . ? Pt1 Pt3 I2 Pt2 41.92(2) . . . . ? C2 Pt2 I2 Pt3 -29.6(8) . . . . ? P2 Pt2 I2 Pt3 151.31(9) . . . . ? Pt1 Pt2 I2 Pt3 -41.14(2) . . . . ? C2 Pt1 P1 C15 80.6(6) . . . . ? C1 Pt1 P1 C15 178.7(6) . . . . ? Pt3 Pt1 P1 C15 -160.1(4) . . . . ? Pt2 Pt1 P1 C15 58.4(5) . . . . ? I1 Pt1 P1 C15 -84.0(5) . . . . ? C2 Pt1 P1 C3 -163.6(6) . . . . ? C1 Pt1 P1 C3 -65.5(6) . . . . ? Pt3 Pt1 P1 C3 -44.3(6) . . . . ? Pt2 Pt1 P1 C3 174.2(5) . . . . ? I1 Pt1 P1 C3 31.8(5) . . . . ? C2 Pt1 P1 C9 -36.2(6) . . . . ? C1 Pt1 P1 C9 62.0(6) . . . . ? Pt3 Pt1 P1 C9 83.1(5) . . . . ? Pt2 Pt1 P1 C9 -58.3(5) . . . . ? I1 Pt1 P1 C9 159.3(4) . . . . ? C2 Pt2 P2 C21 29.1(6) . . . . ? Pt3 Pt2 P2 C21 -92.8(5) . . . . ? Pt1 Pt2 P2 C21 50.2(5) . . . . ? I2 Pt2 P2 C21 -151.4(4) . . . . ? C2 Pt2 P2 C33 152.7(6) . . . . ? Pt3 Pt2 P2 C33 30.8(5) . . . . ? Pt1 Pt2 P2 C33 173.8(4) . . . . ? I2 Pt2 P2 C33 -27.8(5) . . . . ? C2 Pt2 P2 C27 -90.0(6) . . . . ? Pt3 Pt2 P2 C27 148.1(4) . . . . ? Pt1 Pt2 P2 C27 -68.9(5) . . . . ? I2 Pt2 P2 C27 89.6(4) . . . . ? C1 Pt3 P3 C39 -100.4(6) . . . . ? I2 Pt3 P3 C39 73.0(5) . . . . ? Pt2 Pt3 P3 C39 13.8(5) . . . . ? Pt1 Pt3 P3 C39 -126.3(5) . . . . ? C1 Pt3 P3 C45 140.8(6) . . . . ? I2 Pt3 P3 C45 -45.8(5) . . . . ? Pt2 Pt3 P3 C45 -105.0(5) . . . . ? Pt1 Pt3 P3 C45 114.9(5) . . . . ? C1 Pt3 P3 C51 15.3(6) . . . . ? I2 Pt3 P3 C51 -171.3(5) . . . . ? Pt2 Pt3 P3 C51 129.5(5) . . . . ? Pt1 Pt3 P3 C51 -10.6(5) . . . . ? P3 Pt3 C1 O1 8(3) . . . . ? I2 Pt3 C1 O1 -157(2) . . . . ? Pt2 Pt3 C1 O1 -143(3) . . . . ? Pt1 Pt3 C1 O1 170(3) . . . . ? P3 Pt3 C1 Pt1 -162.7(2) . . . . ? I2 Pt3 C1 Pt1 32.6(11) . . . . ? Pt2 Pt3 C1 Pt1 46.2(3) . . . . ? C2 Pt1 C1 O1 93.6(12) . . . . ? P1 Pt1 C1 O1 -7.2(12) . . . . ? Pt3 Pt1 C1 O1 -175.3(14) . . . . ? Pt2 Pt1 C1 O1 139.0(11) . . . . ? I1 Pt1 C1 O1 -106.9(11) . . . . ? C2 Pt1 C1 Pt3 -91.1(5) . . . . ? P1 Pt1 C1 Pt3 168.1(2) . . . . ? Pt2 Pt1 C1 Pt3 -45.7(3) . . . . ? I1 Pt1 C1 Pt3 68.4(3) . . . . ? P2 Pt2 C2 O2 -13.3(16) . . . . ? Pt3 Pt2 C2 O2 142.5(15) . . . . ? Pt1 Pt2 C2 O2 -177.3(18) . . . . ? I2 Pt2 C2 O2 167.6(10) . . . . ? P2 Pt2 C2 Pt1 164.0(3) . . . . ? Pt3 Pt2 C2 Pt1 -40.2(4) . . . . ? I2 Pt2 C2 Pt1 -15.1(10) . . . . ? C1 Pt1 C2 O2 -98.5(14) . . . . ? P1 Pt1 C2 O2 17.3(14) . . . . ? Pt3 Pt1 C2 O2 -142.4(13) . . . . ? Pt2 Pt1 C2 O2 177.5(17) . . . . ? I1 Pt1 C2 O2 151.9(9) . . . . ? C1 Pt1 C2 Pt2 84.0(5) . . . . ? P1 Pt1 C2 Pt2 -160.2(3) . . . . ? Pt3 Pt1 C2 Pt2 40.1(4) . . . . ? I1 Pt1 C2 Pt2 -25.6(12) . . . . ? C15 P1 C3 C4 178.9(9) . . . . ? C9 P1 C3 C4 -68.8(11) . . . . ? Pt1 P1 C3 C4 58.2(10) . . . . ? C15 P1 C3 C8 -53.4(12) . . . . ? C9 P1 C3 C8 58.9(12) . . . . ? Pt1 P1 C3 C8 -174.1(9) . . . . ? C8 C3 C4 C5 58.9(16) . . . . ? P1 C3 C4 C5 -169.2(10) . . . . ? C3 C4 C5 C6 -55.5(18) . . . . ? C4 C5 C6 C7 51.2(19) . . . . ? C5 C6 C7 C8 -52.9(18) . . . . ? C6 C7 C8 C3 57.8(16) . . . . ? C4 C3 C8 C7 -59.0(16) . . . . ? P1 C3 C8 C7 171.7(10) . . . . ? C15 P1 C9 C10 65.7(11) . . . . ? C3 P1 C9 C10 -46.6(12) . . . . ? Pt1 P1 C9 C10 -172.7(9) . . . . ? C15 P1 C9 C14 -165.2(9) . . . . ? C3 P1 C9 C14 82.4(10) . . . . ? Pt1 P1 C9 C14 -43.6(10) . . . . ? C14 C9 C10 C11 57.5(15) . . . . ? P1 C9 C10 C11 -171.8(10) . . . . ? C9 C10 C11 C12 -57.2(17) . . . . ? C10 C11 C12 C13 56.4(17) . . . . ? C11 C12 C13 C14 -56.6(17) . . . . ? C12 C13 C14 C9 57.1(15) . . . . ? C10 C9 C14 C13 -57.9(15) . . . . ? P1 C9 C14 C13 170.4(9) . . . . ? C3 P1 C15 C16 -169.7(10) . . . . ? C9 P1 C15 C16 71.5(11) . . . . ? Pt1 P1 C15 C16 -50.1(11) . . . . ? C3 P1 C15 C20 -47.8(11) . . . . ? C9 P1 C15 C20 -166.5(9) . . . . ? Pt1 P1 C15 C20 71.8(10) . . . . ? C20 C15 C16 C17 55.8(15) . . . . ? P1 C15 C16 C17 -179.9(10) . . . . ? C15 C16 C17 C18 -55.1(17) . . . . ? C16 C17 C18 C19 53.3(18) . . . . ? C17 C18 C19 C20 -56.2(19) . . . . ? C18 C19 C20 C15 58.6(18) . . . . ? C16 C15 C20 C19 -57.9(15) . . . . ? P1 C15 C20 C19 179.0(10) . . . . ? C33 P2 C21 C22 -65.2(10) . . . . ? C27 P2 C21 C22 -177.9(9) . . . . ? Pt2 P2 C21 C22 57.9(10) . . . . ? C33 P2 C21 C26 68.0(12) . . . . ? C27 P2 C21 C26 -44.7(12) . . . . ? Pt2 P2 C21 C26 -168.9(9) . . . . ? C26 C21 C22 C23 53.5(15) . . . . ? P2 C21 C22 C23 -167.7(9) . . . . ? C21 C22 C23 C24 -55.1(17) . . . . ? C22 C23 C24 C25 54.3(18) . . . . ? C23 C24 C25 C26 -56.1(19) . . . . ? C24 C25 C26 C21 57.7(18) . . . . ? C22 C21 C26 C25 -56.6(16) . . . . ? P2 C21 C26 C25 167.7(11) . . . . ? C21 P2 C27 C32 177.4(9) . . . . ? C33 P2 C27 C32 60.6(11) . . . . ? Pt2 P2 C27 C32 -59.6(10) . . . . ? C21 P2 C27 C28 -57.1(10) . . . . ? C33 P2 C27 C28 -173.9(9) . . . . ? Pt2 P2 C27 C28 66.0(10) . . . . ? C32 C27 C28 C29 -54.4(16) . . . . ? P2 C27 C28 C29 -179.3(10) . . . . ? C27 C28 C29 C30 53.4(17) . . . . ? C28 C29 C30 C31 -53.5(17) . . . . ? C29 C30 C31 C32 54.3(18) . . . . ? C28 C27 C32 C31 54.8(15) . . . . ? P2 C27 C32 C31 178.9(10) . . . . ? C30 C31 C32 C27 -55.8(18) . . . . ? C21 P2 C33 C34 -53.8(11) . . . . ? C27 P2 C33 C34 59.0(11) . . . . ? Pt2 P2 C33 C34 -178.2(9) . . . . ? C21 P2 C33 C38 71.5(10) . . . . ? C27 P2 C33 C38 -175.7(9) . . . . ? Pt2 P2 C33 C38 -52.8(10) . . . . ? C38 C33 C34 C35 60.6(14) . . . . ? P2 C33 C34 C35 -170.6(9) . . . . ? C33 C34 C35 C36 -57.8(16) . . . . ? C34 C35 C36 C37 53.3(17) . . . . ? C35 C36 C37 C38 -55.3(17) . . . . ? C36 C37 C38 C33 60.2(15) . . . . ? C34 C33 C38 C37 -61.4(14) . . . . ? P2 C33 C38 C37 168.5(9) . . . . ? C45 P3 C39 C40 177.7(9) . . . . ? C51 P3 C39 C40 -65.1(10) . . . . ? Pt3 P3 C39 C40 54.8(10) . . . . ? C45 P3 C39 C44 53.8(10) . . . . ? C51 P3 C39 C44 171.0(9) . . . . ? Pt3 P3 C39 C44 -69.1(10) . . . . ? C44 C39 C40 C41 -57.3(14) . . . . ? P3 C39 C40 C41 177.3(10) . . . . ? C39 C40 C41 C42 57.5(16) . . . . ? C40 C41 C42 C43 -56.2(17) . . . . ? C41 C42 C43 C44 55.4(17) . . . . ? C42 C43 C44 C39 -54.3(15) . . . . ? C40 C39 C44 C43 55.3(14) . . . . ? P3 C39 C44 C43 179.7(9) . . . . ? C39 P3 C45 C46 53.8(11) . . . . ? C51 P3 C45 C46 -57.5(11) . . . . ? Pt3 P3 C45 C46 177.5(8) . . . . ? C39 P3 C45 C50 -176.2(9) . . . . ? C51 P3 C45 C50 72.5(10) . . . . ? Pt3 P3 C45 C50 -52.5(10) . . . . ? C50 C45 C46 C47 59.1(16) . . . . ? P3 C45 C46 C47 -169.7(11) . . . . ? C45 C46 C47 C48 -56.6(18) . . . . ? C46 C47 C48 C49 53.3(19) . . . . ? C47 C48 C49 C50 -51.0(17) . . . . ? C46 C45 C50 C49 -57.4(15) . . . . ? P3 C45 C50 C49 170.4(9) . . . . ? C48 C49 C50 C45 52.8(15) . . . . ? C39 P3 C51 C52 -42.4(12) . . . . ? C45 P3 C51 C52 70.0(12) . . . . ? Pt3 P3 C51 C52 -164.1(10) . . . . ? C39 P3 C51 C56 -173.7(9) . . . . ? C45 P3 C51 C56 -61.3(10) . . . . ? Pt3 P3 C51 C56 64.6(9) . . . . ? C56 C51 C52 C53 -58.3(16) . . . . ? P3 C51 C52 C53 169.5(10) . . . . ? C51 C52 C53 C54 56.4(17) . . . . ? C52 C53 C54 C55 -54.7(17) . . . . ? C53 C54 C55 C56 56.2(17) . . . . ? C54 C55 C56 C51 -57.3(16) . . . . ? C52 C51 C56 C55 57.9(15) . . . . ? P3 C51 C56 C55 -166.0(9) . . . . ? C62 C57 C58 C59 1(2) . . . . ? C63 C57 C58 C59 177.3(14) . . . . ? C57 C58 C59 C60 0(2) . . . . ? C58 C59 C60 C61 -2(2) . . . . ? C59 C60 C61 C62 3(2) . . . . ? C58 C57 C62 C61 0(2) . . . . ? C63 C57 C62 C61 -176.7(14) . . . . ? C60 C61 C62 C57 -2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.878 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.878 _refine_diff_density_max 2.289 _refine_diff_density_min -3.137 _refine_diff_density_rms 0.277 data_roulet11 _database_code_depnum_ccdc_archive 'CCDC 246662' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C59 H101 I N O3 P3 Pt3, 3.5(C7 H8)' _chemical_formula_sum 'C83.50 H129 I N O3 P3 Pt3' _chemical_formula_weight 1999.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 14.1422(8) _cell_length_b 14.2121(8) _cell_length_c 23.2836(9) _cell_angle_alpha 79.497(4) _cell_angle_beta 81.349(4) _cell_angle_gamma 61.811(6) _cell_volume 4044.5(4) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 7888 _cell_measurement_theta_min 2.12155 _cell_measurement_theta_max 25.9439 _exptl_crystal_description irregular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.642 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1986 _exptl_absorpt_coefficient_mu 5.663 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(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 'Oxford Diffraction KM4/Sapphire CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24446 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.0800 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.31 _diffrn_reflns_theta_max 25.03 _reflns_number_total 12541 _reflns_number_gt 8853 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction CrysAlis RED' _computing_data_reduction 'Oxford Diffraction CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0732P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00007(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12541 _refine_ls_number_parameters 423 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0768 _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_ref 0.1386 _refine_ls_wR_factor_gt 0.1192 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.995 _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 0.11512(4) 0.21111(3) -0.18580(2) 0.02522(14) Uani 1 1 d . . . Pt2 Pt 0.05672(4) 0.17884(3) -0.28453(2) 0.02771(14) Uani 1 1 d . . . Pt3 Pt 0.21330(4) 0.01346(3) -0.22419(2) 0.02459(14) Uani 1 1 d . . . I1 I -0.01866(7) 0.12393(6) -0.13746(4) 0.0345(2) Uani 1 1 d . . . P1 P 0.0843(2) 0.3070(2) -0.10650(13) 0.0239(7) Uani 1 1 d . . . P2 P -0.0400(2) 0.2269(2) -0.36457(14) 0.0290(7) Uani 1 1 d . . . P3 P 0.3277(2) -0.1658(2) -0.21392(13) 0.0240(7) Uani 1 1 d . . . O1 O -0.0586(8) 0.4083(7) -0.2611(4) 0.047(2) Uiso 1 1 d . . . O2 O 0.1606(7) -0.0361(6) -0.3317(4) 0.038(2) Uiso 1 1 d . . . O3 O 0.3372(7) 0.0372(6) -0.1369(4) 0.042(2) Uiso 1 1 d . . . N1 N 0.3177(12) 0.1926(11) -0.3278(7) 0.072(4) Uiso 1 1 d . . . C1 C -0.0033(11) 0.3177(10) -0.2578(6) 0.039(3) Uiso 1 1 d . . . C2 C 0.1479(10) 0.0243(9) -0.3045(6) 0.033(3) Uiso 1 1 d . . . C3 C 0.2688(10) 0.0554(8) -0.1651(5) 0.030(3) Uiso 1 1 d . . . C4 C 0.2202(9) 0.2736(8) -0.2368(5) 0.026(2) Uiso 1 1 d . . . H4A H 0.1767 0.3515 -0.2490 0.031 Uiso 1 1 calc R . . H4B H 0.2742 0.2657 -0.2112 0.031 Uiso 1 1 calc R . . C5 C 0.2699(15) 0.2281(13) -0.2824(8) 0.068(5) Uiso 1 1 d . . . C6 C 0.0677(10) 0.2327(8) -0.0333(5) 0.028(3) Uiso 1 1 d . . . H6 H 0.0000 0.2277 -0.0349 0.033 Uiso 1 1 calc R . . C7 C 0.1527(10) 0.1167(9) -0.0225(5) 0.033(3) Uiso 1 1 d . . . H7A H 0.1613 0.0797 -0.0564 0.039 Uiso 1 1 calc R . . H7B H 0.2224 0.1146 -0.0186 0.039 Uiso 1 1 calc R . . C8 C 0.1229(12) 0.0587(10) 0.0320(6) 0.047(3) Uiso 1 1 d . . . H8A H 0.0597 0.0506 0.0254 0.056 Uiso 1 1 calc R . . H8B H 0.1833 -0.0143 0.0397 0.056 Uiso 1 1 calc R . . C9 C 0.0970(12) 0.1154(10) 0.0849(6) 0.048(3) Uiso 1 1 d . . . H9A H 0.1636 0.1121 0.0958 0.058 Uiso 1 1 calc R . . H9B H 0.0706 0.0774 0.1181 0.058 Uiso 1 1 calc R . . C10 C 0.0118(11) 0.2339(9) 0.0749(6) 0.039(3) Uiso 1 1 d . . . H10A H 0.0044 0.2704 0.1089 0.047 Uiso 1 1 calc R . . H10B H -0.0588 0.2381 0.0707 0.047 Uiso 1 1 calc R . . C11 C 0.0468(10) 0.2896(9) 0.0190(5) 0.030(3) Uiso 1 1 d . . . H11A H -0.0101 0.3646 0.0110 0.036 Uiso 1 1 calc R . . H11B H 0.1130 0.2924 0.0254 0.036 Uiso 1 1 calc R . . C12 C 0.1864(9) 0.3531(8) -0.1026(5) 0.030(3) Uiso 1 1 d . . . H12 H 0.1948 0.3881 -0.1431 0.036 Uiso 1 1 calc R . . C13 C 0.2984(10) 0.2624(9) -0.0904(6) 0.034(3) Uiso 1 1 d . . . H13A H 0.3182 0.2062 -0.1158 0.041 Uiso 1 1 calc R . . H13B H 0.2983 0.2293 -0.0491 0.041 Uiso 1 1 calc R . . C14 C 0.3812(11) 0.3054(10) -0.1018(6) 0.041(3) Uiso 1 1 d . . . H14A H 0.3852 0.3336 -0.1438 0.049 Uiso 1 1 calc R . . H14B H 0.4530 0.2461 -0.0925 0.049 Uiso 1 1 calc R . . C15 C 0.3502(11) 0.3961(9) -0.0640(6) 0.040(3) Uiso 1 1 d . . . H15A H 0.3552 0.3656 -0.0222 0.048 Uiso 1 1 calc R . . H15B H 0.4017 0.4264 -0.0742 0.048 Uiso 1 1 calc R . . C16 C 0.2393(10) 0.4836(9) -0.0731(6) 0.037(3) Uiso 1 1 d . . . H16A H 0.2369 0.5198 -0.1138 0.045 Uiso 1 1 calc R . . H16B H 0.2210 0.5376 -0.0464 0.045 Uiso 1 1 calc R . . C17 C 0.1545(10) 0.4421(9) -0.0619(6) 0.032(3) Uiso 1 1 d . . . H17A H 0.0827 0.5021 -0.0704 0.039 Uiso 1 1 calc R . . H17B H 0.1514 0.4115 -0.0203 0.039 Uiso 1 1 calc R . . C18 C -0.0434(9) 0.4352(8) -0.1070(5) 0.026(2) Uiso 1 1 d . . . H18 H -0.0528 0.4637 -0.0692 0.032 Uiso 1 1 calc R . . C19 C -0.0418(10) 0.5222(9) -0.1572(6) 0.034(3) Uiso 1 1 d . . . H19A H 0.0191 0.5365 -0.1538 0.040 Uiso 1 1 calc R . . H19B H -0.0305 0.4953 -0.1953 0.040 Uiso 1 1 calc R . . C20 C -0.1451(12) 0.6255(10) -0.1559(7) 0.048(3) Uiso 1 1 d . . . H20A H -0.1432 0.6770 -0.1904 0.058 Uiso 1 1 calc R . . H20B H -0.1511 0.6577 -0.1204 0.058 Uiso 1 1 calc R . . C21 C -0.2454(11) 0.6081(10) -0.1559(6) 0.044(3) Uiso 1 1 d . . . H21A H -0.3113 0.6770 -0.1522 0.053 Uiso 1 1 calc R . . H21B H -0.2442 0.5844 -0.1935 0.053 Uiso 1 1 calc R . . C22 C -0.2481(11) 0.5236(10) -0.1053(6) 0.045(3) Uiso 1 1 d . . . H22A H -0.3110 0.5116 -0.1072 0.054 Uiso 1 1 calc R . . H22B H -0.2551 0.5495 -0.0675 0.054 Uiso 1 1 calc R . . C23 C -0.1419(10) 0.4156(9) -0.1098(6) 0.034(3) Uiso 1 1 d . . . H23A H -0.1432 0.3607 -0.0771 0.040 Uiso 1 1 calc R . . H23B H -0.1361 0.3885 -0.1471 0.040 Uiso 1 1 calc R . . C24 C -0.1610(9) 0.3604(8) -0.3625(5) 0.028(3) Uiso 1 1 d . . . H24 H -0.1338 0.4106 -0.3557 0.034 Uiso 1 1 calc R . . C25 C -0.2400(12) 0.3618(10) -0.3111(6) 0.047(3) Uiso 1 1 d . . . H25A H -0.2021 0.3307 -0.2747 0.056 Uiso 1 1 calc R . . H25B H -0.2747 0.3180 -0.3165 0.056 Uiso 1 1 calc R . . C26 C -0.3252(12) 0.4780(11) -0.3066(7) 0.051(4) Uiso 1 1 d . . . H26A H -0.2905 0.5201 -0.2984 0.061 Uiso 1 1 calc R . . H26B H -0.3785 0.4792 -0.2735 0.061 Uiso 1 1 calc R . . C27 C -0.3831(12) 0.5306(11) -0.3634(6) 0.047(3) Uiso 1 1 d . . . H27A H -0.4230 0.4925 -0.3699 0.056 Uiso 1 1 calc R . . H27B H -0.4357 0.6065 -0.3597 0.056 Uiso 1 1 calc R . . C28 C -0.3042(11) 0.5266(9) -0.4146(6) 0.039(3) Uiso 1 1 d . . . H28A H -0.2693 0.5704 -0.4095 0.047 Uiso 1 1 calc R . . H28B H -0.3430 0.5586 -0.4507 0.047 Uiso 1 1 calc R . . C29 C -0.2154(10) 0.4090(9) -0.4218(6) 0.035(3) Uiso 1 1 d . . . H29A H -0.2481 0.3656 -0.4307 0.042 Uiso 1 1 calc R . . H29B H -0.1616 0.4097 -0.4542 0.042 Uiso 1 1 calc R . . C30 C 0.0365(10) 0.2443(8) -0.4342(5) 0.031(3) Uiso 1 1 d . . . H30 H -0.0103 0.2630 -0.4669 0.037 Uiso 1 1 calc R . . C31 C 0.0644(10) 0.3360(9) -0.4358(6) 0.036(3) Uiso 1 1 d . . . H31A H -0.0027 0.4029 -0.4299 0.043 Uiso 1 1 calc R . . H31B H 0.1095 0.3196 -0.4032 0.043 Uiso 1 1 calc R . . C32 C 0.1242(11) 0.3549(10) -0.4933(6) 0.041(3) Uiso 1 1 d . . . H32A H 0.1427 0.4133 -0.4914 0.049 Uiso 1 1 calc R . . H32B H 0.0768 0.3782 -0.5257 0.049 Uiso 1 1 calc R . . C33 C 0.2267(13) 0.2531(11) -0.5057(7) 0.054(4) Uiso 1 1 d . . . H33A H 0.2782 0.2347 -0.4761 0.065 Uiso 1 1 calc R . . H33B H 0.2607 0.2654 -0.5448 0.065 Uiso 1 1 calc R . . C34 C 0.1991(13) 0.1593(11) -0.5037(7) 0.053(4) Uiso 1 1 d . . . H34A H 0.1536 0.1752 -0.5361 0.064 Uiso 1 1 calc R . . H34B H 0.2664 0.0926 -0.5098 0.064 Uiso 1 1 calc R . . C35 C 0.1396(11) 0.1408(10) -0.4451(6) 0.043(3) Uiso 1 1 d . . . H35A H 0.1213 0.0820 -0.4461 0.051 Uiso 1 1 calc R . . H35B H 0.1869 0.1192 -0.4128 0.051 Uiso 1 1 calc R . . C36 C -0.0757(10) 0.1222(9) -0.3742(5) 0.033(3) Uiso 1 1 d . . . H36 H -0.0052 0.0581 -0.3815 0.039 Uiso 1 1 calc R . . C37 C -0.1394(12) 0.1409(10) -0.4253(6) 0.048(3) Uiso 1 1 d . . . H37A H -0.1051 0.1638 -0.4616 0.057 Uiso 1 1 calc R . . H37B H -0.2130 0.1996 -0.4191 0.057 Uiso 1 1 calc R . . C38 C -0.1460(13) 0.0396(11) -0.4330(7) 0.054(4) Uiso 1 1 d . . . H38A H -0.0731 -0.0178 -0.4424 0.064 Uiso 1 1 calc R . . H38B H -0.1905 0.0554 -0.4658 0.064 Uiso 1 1 calc R . . C39 C -0.1959(12) 0.0012(11) -0.3765(6) 0.052(4) Uiso 1 1 d . . . H39A H -0.2712 0.0559 -0.3692 0.062 Uiso 1 1 calc R . . H39B H -0.1964 -0.0665 -0.3809 0.062 Uiso 1 1 calc R . . C40 C -0.1347(13) -0.0169(11) -0.3267(7) 0.052(4) Uiso 1 1 d . . . H40A H -0.0611 -0.0759 -0.3328 0.062 Uiso 1 1 calc R . . H40B H -0.1693 -0.0398 -0.2906 0.062 Uiso 1 1 calc R . . C41 C -0.1273(12) 0.0855(10) -0.3183(6) 0.046(3) Uiso 1 1 d . . . H41A H -0.2003 0.1435 -0.3095 0.056 Uiso 1 1 calc R . . H41B H -0.0837 0.0694 -0.2850 0.056 Uiso 1 1 calc R . . C42 C 0.2798(9) -0.2467(8) -0.2432(5) 0.025(2) Uiso 1 1 d . . . H42 H 0.2630 -0.2109 -0.2841 0.030 Uiso 1 1 calc R . . C43 C 0.1718(12) -0.2383(11) -0.2138(6) 0.049(4) Uiso 1 1 d . . . H43A H 0.1823 -0.2763 -0.1734 0.059 Uiso 1 1 calc R . . H43B H 0.1204 -0.1616 -0.2114 0.059 Uiso 1 1 calc R . . C44 C 0.1251(12) -0.2858(10) -0.2471(6) 0.046(3) Uiso 1 1 d . . . H44A H 0.1030 -0.2403 -0.2850 0.055 Uiso 1 1 calc R . . H44B H 0.0602 -0.2865 -0.2245 0.055 Uiso 1 1 calc R . . C45 C 0.2076(11) -0.4023(10) -0.2584(6) 0.044(3) Uiso 1 1 d . . . H45A H 0.2208 -0.4500 -0.2206 0.052 Uiso 1 1 calc R . . H45B H 0.1766 -0.4283 -0.2835 0.052 Uiso 1 1 calc R . . C46 C 0.3119(11) -0.4098(10) -0.2871(6) 0.045(3) Uiso 1 1 d . . . H46A H 0.3008 -0.3691 -0.3269 0.054 Uiso 1 1 calc R . . H46B H 0.3633 -0.4860 -0.2909 0.054 Uiso 1 1 calc R . . C47 C 0.3577(11) -0.3637(9) -0.2508(6) 0.037(3) Uiso 1 1 d . . . H47A H 0.3724 -0.4072 -0.2118 0.045 Uiso 1 1 calc R . . H47B H 0.4267 -0.3683 -0.2703 0.045 Uiso 1 1 calc R . . C48 C 0.4609(10) -0.1937(9) -0.2539(5) 0.029(3) Uiso 1 1 d . . . H48 H 0.5084 -0.2732 -0.2485 0.034 Uiso 1 1 calc R . . C49 C 0.4445(11) -0.1562(10) -0.3201(6) 0.040(3) Uiso 1 1 d . . . H49A H 0.4142 -0.1966 -0.3348 0.047 Uiso 1 1 calc R . . H49B H 0.3928 -0.0787 -0.3259 0.047 Uiso 1 1 calc R . . C50 C 0.5530(12) -0.1750(11) -0.3550(7) 0.053(4) Uiso 1 1 d . . . H50A H 0.6029 -0.2531 -0.3520 0.064 Uiso 1 1 calc R . . H50B H 0.5411 -0.1476 -0.3969 0.064 Uiso 1 1 calc R . . C51 C 0.6016(13) -0.1177(11) -0.3310(6) 0.052(4) Uiso 1 1 d . . . H51A H 0.5529 -0.0393 -0.3361 0.062 Uiso 1 1 calc R . . H51B H 0.6708 -0.1300 -0.3534 0.062 Uiso 1 1 calc R . . C52 C 0.6207(12) -0.1554(11) -0.2668(7) 0.054(4) Uiso 1 1 d . . . H52A H 0.6735 -0.2326 -0.2616 0.065 Uiso 1 1 calc R . . H52B H 0.6505 -0.1142 -0.2524 0.065 Uiso 1 1 calc R . . C53 C 0.5166(11) -0.1391(10) -0.2327(6) 0.043(3) Uiso 1 1 d . . . H53A H 0.4675 -0.0610 -0.2349 0.052 Uiso 1 1 calc R . . H53B H 0.5306 -0.1670 -0.1911 0.052 Uiso 1 1 calc R . . C54 C 0.3560(9) -0.2173(8) -0.1362(5) 0.024(2) Uiso 1 1 d . . . H54 H 0.3918 -0.1776 -0.1255 0.029 Uiso 1 1 calc R . . C55 C 0.4359(11) -0.3377(9) -0.1228(6) 0.036(3) Uiso 1 1 d . . . H55A H 0.4038 -0.3825 -0.1303 0.044 Uiso 1 1 calc R . . H55B H 0.5025 -0.3547 -0.1488 0.044 Uiso 1 1 calc R . . C56 C 0.4629(11) -0.3635(10) -0.0592(6) 0.039(3) Uiso 1 1 d . . . H56A H 0.5023 -0.3244 -0.0533 0.047 Uiso 1 1 calc R . . H56B H 0.5112 -0.4415 -0.0508 0.047 Uiso 1 1 calc R . . C57 C 0.3633(10) -0.3331(9) -0.0156(5) 0.033(3) Uiso 1 1 d . . . H57A H 0.3847 -0.3438 0.0246 0.040 Uiso 1 1 calc R . . H57B H 0.3295 -0.3799 -0.0165 0.040 Uiso 1 1 calc R . . C58 C 0.2820(11) -0.2140(9) -0.0320(6) 0.040(3) Uiso 1 1 d . . . H58A H 0.2150 -0.1972 -0.0063 0.048 Uiso 1 1 calc R . . H58B H 0.3122 -0.1675 -0.0246 0.048 Uiso 1 1 calc R . . C59 C 0.2548(11) -0.1879(10) -0.0952(6) 0.041(3) Uiso 1 1 d . . . H59A H 0.2059 -0.1100 -0.1036 0.049 Uiso 1 1 calc R . . H59B H 0.2172 -0.2282 -0.1018 0.049 Uiso 1 1 calc R . . C60 C 0.0168(14) 0.6294(13) -0.3654(8) 0.065(4) Uiso 1 1 d . . . C61 C 0.0860(12) 0.5192(11) -0.3640(7) 0.053(4) Uiso 1 1 d . . . H61 H 0.0640 0.4676 -0.3438 0.063 Uiso 1 1 calc R . . C62 C 0.1869(14) 0.4872(13) -0.3926(7) 0.064(4) Uiso 1 1 d . . . H62 H 0.2351 0.4126 -0.3916 0.077 Uiso 1 1 calc R . . C63 C 0.2191(16) 0.5612(13) -0.4227(8) 0.074(5) Uiso 1 1 d . . . H63 H 0.2873 0.5376 -0.4442 0.088 Uiso 1 1 calc R . . C64 C 0.1522(14) 0.6698(12) -0.4216(7) 0.061(4) Uiso 1 1 d . . . H64 H 0.1763 0.7213 -0.4391 0.074 Uiso 1 1 calc R . . C65 C 0.0537(14) 0.7010(13) -0.3956(7) 0.062(4) Uiso 1 1 d . . . H65 H 0.0062 0.7760 -0.3978 0.075 Uiso 1 1 calc R . . C66 C -0.0939(15) 0.6686(14) -0.3349(8) 0.073(5) Uiso 1 1 d . . . H66A H -0.1156 0.7383 -0.3218 0.110 Uiso 1 1 calc R . . H66B H -0.0935 0.6164 -0.3008 0.110 Uiso 1 1 calc R . . H66C H -0.1448 0.6767 -0.3619 0.110 Uiso 1 1 calc R . . C67 C 0.6295(13) 0.2588(12) -0.1896(7) 0.056(4) Uiso 1 1 d . . . C68 C 0.5472(13) 0.3109(12) -0.2273(7) 0.056(4) Uiso 1 1 d . . . H68 H 0.5102 0.3874 -0.2335 0.068 Uiso 1 1 calc R . . C69 C 0.5190(14) 0.2507(13) -0.2562(8) 0.065(4) Uiso 1 1 d . . . H69 H 0.4652 0.2862 -0.2835 0.078 Uiso 1 1 calc R . . C70 C 0.5685(16) 0.1410(15) -0.2453(9) 0.081(5) Uiso 1 1 d . . . H70 H 0.5469 0.0999 -0.2631 0.097 Uiso 1 1 calc R . . C71 C 0.6492(17) 0.0915(16) -0.2085(9) 0.085(6) Uiso 1 1 d . . . H71 H 0.6868 0.0151 -0.2028 0.103 Uiso 1 1 calc R . . C72 C 0.6777(17) 0.1493(15) -0.1794(9) 0.081(5) Uiso 1 1 d . . . H72 H 0.7312 0.1126 -0.1521 0.097 Uiso 1 1 calc R . . C73 C 0.6525(16) 0.3242(14) -0.1544(8) 0.079(5) Uiso 1 1 d . . . H73A H 0.6707 0.2852 -0.1152 0.119 Uiso 1 1 calc R . . H73B H 0.5888 0.3938 -0.1513 0.119 Uiso 1 1 calc R . . H73C H 0.7131 0.3359 -0.1740 0.119 Uiso 1 1 calc R . . C74A C 0.462(2) 0.7189(19) -0.5447(11) 0.102(14) Uiso 0.50 1 d PGD A 1 C75A C 0.402(2) 0.7069(19) -0.4935(12) 0.107(17) Uiso 0.50 1 d PGD A 1 C76A C 0.365(2) 0.781(2) -0.4539(10) 0.085(12) Uiso 0.50 1 d PG A 1 C77A C 0.389(2) 0.8676(19) -0.4654(11) 0.083(11) Uiso 0.50 1 d PG A 1 C78A C 0.449(2) 0.8796(17) -0.5165(12) 0.073(10) Uiso 0.50 1 d PG A 1 C79A C 0.486(2) 0.8052(19) -0.5562(11) 0.081(12) Uiso 0.50 1 d PGD A 1 C80A C 0.499(3) 0.638(2) -0.5909(14) 0.086(12) Uiso 0.50 1 d PD A 1 C74B C 0.4681(19) 0.8126(15) -0.5320(9) 0.054(8) Uiso 0.50 1 d PGD B 2 C75B C 0.417(2) 0.7871(19) -0.4803(9) 0.082(11) Uiso 0.50 1 d PGD B 2 C76B C 0.402(2) 0.695(2) -0.4726(11) 0.12(2) Uiso 0.50 1 d PG B 2 C77B C 0.439(3) 0.6290(18) -0.5165(14) 0.083(11) Uiso 0.50 1 d PG B 2 C78B C 0.490(3) 0.6545(18) -0.5682(12) 0.122(19) Uiso 0.50 1 d PG B 2 C79B C 0.505(2) 0.7463(18) -0.5760(9) 0.057(8) Uiso 0.50 1 d PGD B 2 C80B C 0.488(3) 0.914(2) -0.5402(14) 0.081(11) Uiso 0.50 1 d PD B 2 C81 C 0.545(2) -0.059(2) -0.0463(11) 0.131(9) Uiso 1 1 d D . . C82 C 0.472(2) -0.078(2) -0.0034(12) 0.128(9) Uiso 1 1 d D . . C83 C 0.566(2) 0.0299(18) -0.0331(11) 0.104(7) Uiso 1 1 d D . . C84 C 0.610(4) -0.124(3) -0.0945(17) 0.136(19) Uiso 0.50 1 d PD . . 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 0.0262(3) 0.0236(2) 0.0250(3) -0.00427(17) -0.0011(2) -0.01059(18) Pt2 0.0286(3) 0.0256(2) 0.0266(3) -0.00220(18) -0.0040(2) -0.01041(18) Pt3 0.0257(3) 0.0209(2) 0.0244(3) -0.00228(17) -0.0037(2) -0.00802(17) I1 0.0348(5) 0.0365(4) 0.0369(5) -0.0055(3) 0.0010(4) -0.0210(3) P1 0.0241(16) 0.0230(13) 0.0237(17) -0.0053(11) -0.0011(14) -0.0095(11) P2 0.0262(17) 0.0280(14) 0.0310(19) 0.0001(13) -0.0052(15) -0.0114(12) P3 0.0219(15) 0.0229(13) 0.0239(17) -0.0044(11) 0.0019(13) -0.0080(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 C4 2.177(12) . ? Pt1 C3 2.288(11) . ? Pt1 C1 2.330(12) . ? Pt1 P1 2.360(3) . ? Pt1 I1 2.7289(10) . ? Pt1 Pt3 2.7340(6) . ? Pt1 Pt2 2.7369(6) . ? Pt2 C1 1.925(12) . ? Pt2 C2 2.055(12) . ? Pt2 P2 2.287(3) . ? Pt2 Pt3 2.6864(6) . ? Pt3 C3 1.983(12) . ? Pt3 C2 2.159(12) . ? Pt3 P3 2.273(3) . ? P1 C18 1.863(11) . ? P1 C12 1.865(12) . ? P1 C6 1.879(12) . ? P2 C36 1.839(12) . ? P2 C30 1.853(13) . ? P2 C24 1.864(11) . ? P3 C42 1.846(11) . ? P3 C54 1.851(11) . ? P3 C48 1.864(13) . ? O1 C1 1.143(14) . ? O2 C2 1.090(13) . ? O3 C3 1.151(13) . ? N1 C5 1.22(2) . ? C4 C5 1.28(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C6 C11 1.499(16) . ? C6 C7 1.514(14) . ? C6 H6 1.0000 . ? C7 C8 1.501(18) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.499(19) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.539(17) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.540(17) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.525(15) . ? C12 C17 1.572(15) . ? C12 H12 1.0000 . ? C13 C14 1.529(18) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.546(17) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.488(17) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.539(17) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.546(15) . ? C18 C23 1.556(16) . ? C18 H18 1.0000 . ? C19 C20 1.505(17) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.551(19) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.530(18) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.567(17) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.505(19) . ? C24 C29 1.564(15) . ? C24 H24 1.0000 . ? C25 C26 1.529(18) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.539(18) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.49(2) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.566(16) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.524(16) . ? C30 C35 1.534(17) . ? C30 H30 1.0000 . ? C31 C32 1.524(18) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.524(18) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.547(19) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.54(2) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.511(17) . ? C36 C41 1.525(18) . ? C36 H36 1.0000 . ? C37 C38 1.529(18) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.53(2) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.464(18) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.555(18) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C47 1.526(15) . ? C42 C43 1.535(19) . ? C42 H42 1.0000 . ? C43 C44 1.503(18) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.554(17) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.49(2) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.528(18) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C53 1.516(17) . ? C48 C49 1.551(16) . ? C48 H48 1.0000 . ? C49 C50 1.55(2) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.504(19) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.511(19) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.50(2) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C59 1.518(18) . ? C54 C55 1.545(14) . ? C54 H54 1.0000 . ? C55 C56 1.520(17) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.536(18) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.546(15) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.512(17) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C65 1.39(2) . ? C60 C61 1.40(2) . ? C60 C66 1.50(2) . ? C61 C62 1.38(2) . ? C61 H61 0.9500 . ? C62 C63 1.38(2) . ? C62 H62 0.9500 . ? C63 C64 1.38(2) . ? C63 H63 0.9500 . ? C64 C65 1.33(2) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C72 1.36(2) . ? C67 C68 1.39(2) . ? C67 C73 1.51(2) . ? C68 C69 1.40(2) . ? C68 H68 0.9500 . ? C69 C70 1.37(2) . ? C69 H69 0.9500 . ? C70 C71 1.36(2) . ? C70 H70 0.9500 . ? C71 C72 1.38(3) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74A C75A 1.3900 . ? C74A C79A 1.3900 . ? C74A C80A 1.573(6) . ? C75A C76A 1.3900 . ? C76A C77A 1.3900 . ? C77A C78A 1.3900 . ? C78A C79A 1.3900 . ? C74B C75B 1.3900 . ? C74B C79B 1.3900 . ? C74B C80B 1.575(6) . ? C75B C76B 1.3900 . ? C76B C77B 1.3900 . ? C77B C78B 1.3900 . ? C78B C79B 1.3900 . ? C81 C82 1.41(3) . ? C81 C84 1.489(10) . ? C81 C83 1.52(3) . ? C82 C83 1.10(3) 2_655 ? C83 C82 1.10(3) 2_655 ? 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 C4 Pt1 C3 86.2(4) . . ? C4 Pt1 C1 84.0(4) . . ? C3 Pt1 C1 144.8(5) . . ? C4 Pt1 P1 94.0(3) . . ? C3 Pt1 P1 103.6(3) . . ? C1 Pt1 P1 110.8(3) . . ? C4 Pt1 I1 171.3(3) . . ? C3 Pt1 I1 94.2(3) . . ? C1 Pt1 I1 90.8(3) . . ? P1 Pt1 I1 94.31(8) . . ? C4 Pt1 Pt3 97.2(3) . . ? C3 Pt1 Pt3 45.5(3) . . ? C1 Pt1 Pt3 102.5(3) . . ? P1 Pt1 Pt3 145.77(7) . . ? I1 Pt1 Pt3 77.14(2) . . ? C4 Pt1 Pt2 92.1(3) . . ? C3 Pt1 Pt2 103.1(3) . . ? C1 Pt1 Pt2 43.7(3) . . ? P1 Pt1 Pt2 152.90(7) . . ? I1 Pt1 Pt2 79.38(2) . . ? Pt3 Pt1 Pt2 58.819(16) . . ? C1 Pt2 C2 168.2(5) . . ? C1 Pt2 P2 98.9(4) . . ? C2 Pt2 P2 91.7(3) . . ? C1 Pt2 Pt3 117.3(4) . . ? C2 Pt2 Pt3 52.1(3) . . ? P2 Pt2 Pt3 143.76(8) . . ? C1 Pt2 Pt1 56.8(4) . . ? C2 Pt2 Pt1 112.6(3) . . ? P2 Pt2 Pt1 155.71(8) . . ? Pt3 Pt2 Pt1 60.536(16) . . ? C3 Pt3 C2 158.7(4) . . ? C3 Pt3 P3 98.4(3) . . ? C2 Pt3 P3 98.4(3) . . ? C3 Pt3 Pt2 114.5(3) . . ? C2 Pt3 Pt2 48.7(3) . . ? P3 Pt3 Pt2 146.85(8) . . ? C3 Pt3 Pt1 55.3(3) . . ? C2 Pt3 Pt1 109.3(3) . . ? P3 Pt3 Pt1 152.20(8) . . ? Pt2 Pt3 Pt1 60.645(16) . . ? C18 P1 C12 102.1(5) . . ? C18 P1 C6 101.8(5) . . ? C12 P1 C6 108.5(5) . . ? C18 P1 Pt1 114.5(4) . . ? C12 P1 Pt1 115.0(4) . . ? C6 P1 Pt1 113.5(3) . . ? C36 P2 C30 104.5(6) . . ? C36 P2 C24 111.5(6) . . ? C30 P2 C24 103.8(5) . . ? C36 P2 Pt2 111.7(4) . . ? C30 P2 Pt2 112.8(4) . . ? C24 P2 Pt2 112.0(4) . . ? C42 P3 C54 109.8(5) . . ? C42 P3 C48 105.8(5) . . ? C54 P3 C48 105.4(5) . . ? C42 P3 Pt3 113.7(3) . . ? C54 P3 Pt3 110.7(3) . . ? C48 P3 Pt3 111.1(4) . . ? O1 C1 Pt2 153.4(11) . . ? O1 C1 Pt1 127.2(10) . . ? Pt2 C1 Pt1 79.4(4) . . ? O2 C2 Pt2 147.7(10) . . ? O2 C2 Pt3 132.4(9) . . ? Pt2 C2 Pt3 79.2(4) . . ? O3 C3 Pt3 149.5(10) . . ? O3 C3 Pt1 130.6(9) . . ? Pt3 C3 Pt1 79.2(4) . . ? C5 C4 Pt1 114.9(10) . . ? C5 C4 H4A 108.5 . . ? Pt1 C4 H4A 108.5 . . ? C5 C4 H4B 108.5 . . ? Pt1 C4 H4B 108.5 . . ? H4A C4 H4B 107.5 . . ? N1 C5 C4 174.5(19) . . ? C11 C6 C7 111.0(9) . . ? C11 C6 P1 116.3(8) . . ? C7 C6 P1 115.2(9) . . ? C11 C6 H6 104.3 . . ? C7 C6 H6 104.3 . . ? P1 C6 H6 104.3 . . ? C8 C7 C6 111.3(11) . . ? C8 C7 H7A 109.4 . . ? C6 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? C6 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C9 C8 C7 113.3(11) . . ? C9 C8 H8A 108.9 . . ? C7 C8 H8A 108.9 . . ? C9 C8 H8B 108.9 . . ? C7 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? C8 C9 C10 112.8(11) . . ? C8 C9 H9A 109.0 . . ? C10 C9 H9A 109.0 . . ? C8 C9 H9B 109.0 . . ? C10 C9 H9B 109.0 . . ? H9A C9 H9B 107.8 . . ? C9 C10 C11 108.9(11) . . ? C9 C10 H10A 109.9 . . ? C11 C10 H10A 109.9 . . ? C9 C10 H10B 109.9 . . ? C11 C10 H10B 109.9 . . ? H10A C10 H10B 108.3 . . ? C6 C11 C10 112.4(10) . . ? C6 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? C6 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.9 . . ? C13 C12 C17 109.6(9) . . ? C13 C12 P1 114.4(8) . . ? C17 C12 P1 116.8(8) . . ? C13 C12 H12 104.9 . . ? C17 C12 H12 104.9 . . ? P1 C12 H12 104.9 . . ? C12 C13 C14 110.5(10) . . ? C12 C13 H13A 109.6 . . ? C14 C13 H13A 109.6 . . ? C12 C13 H13B 109.6 . . ? C14 C13 H13B 109.6 . . ? H13A C13 H13B 108.1 . . ? C13 C14 C15 110.6(11) . . ? C13 C14 H14A 109.5 . . ? C15 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C15 C14 H14B 109.5 . . ? H14A C14 H14B 108.1 . . ? C16 C15 C14 111.6(11) . . ? C16 C15 H15A 109.3 . . ? C14 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? C14 C15 H15B 109.3 . . ? H15A C15 H15B 108.0 . . ? C15 C16 C17 112.7(10) . . ? C15 C16 H16A 109.1 . . ? C17 C16 H16A 109.1 . . ? C15 C16 H16B 109.1 . . ? C17 C16 H16B 109.1 . . ? H16A C16 H16B 107.8 . . ? C16 C17 C12 108.8(10) . . ? C16 C17 H17A 109.9 . . ? C12 C17 H17A 109.9 . . ? C16 C17 H17B 109.9 . . ? C12 C17 H17B 109.9 . . ? H17A C17 H17B 108.3 . . ? C19 C18 C23 110.1(9) . . ? C19 C18 P1 112.8(8) . . ? C23 C18 P1 111.2(7) . . ? C19 C18 H18 107.5 . . ? C23 C18 H18 107.5 . . ? P1 C18 H18 107.5 . . ? C20 C19 C18 111.7(11) . . ? C20 C19 H19A 109.3 . . ? C18 C19 H19A 109.3 . . ? C20 C19 H19B 109.3 . . ? C18 C19 H19B 109.3 . . ? H19A C19 H19B 107.9 . . ? C19 C20 C21 112.3(11) . . ? C19 C20 H20A 109.1 . . ? C21 C20 H20A 109.1 . . ? C19 C20 H20B 109.1 . . ? C21 C20 H20B 109.1 . . ? H20A C20 H20B 107.9 . . ? C22 C21 C20 111.1(11) . . ? C22 C21 H21A 109.4 . . ? C20 C21 H21A 109.4 . . ? C22 C21 H21B 109.4 . . ? C20 C21 H21B 109.4 . . ? H21A C21 H21B 108.0 . . ? C21 C22 C23 109.5(12) . . ? C21 C22 H22A 109.8 . . ? C23 C22 H22A 109.8 . . ? C21 C22 H22B 109.8 . . ? C23 C22 H22B 109.8 . . ? H22A C22 H22B 108.2 . . ? C18 C23 C22 109.5(9) . . ? C18 C23 H23A 109.8 . . ? C22 C23 H23A 109.8 . . ? C18 C23 H23B 109.8 . . ? C22 C23 H23B 109.8 . . ? H23A C23 H23B 108.2 . . ? C25 C24 C29 112.7(11) . . ? C25 C24 P2 112.8(8) . . ? C29 C24 P2 114.1(8) . . ? C25 C24 H24 105.4 . . ? C29 C24 H24 105.4 . . ? P2 C24 H24 105.4 . . ? C24 C25 C26 109.0(11) . . ? C24 C25 H25A 109.9 . . ? C26 C25 H25A 109.9 . . ? C24 C25 H25B 109.9 . . ? C26 C25 H25B 109.9 . . ? H25A C25 H25B 108.3 . . ? C25 C26 C27 111.4(12) . . ? C25 C26 H26A 109.3 . . ? C27 C26 H26A 109.3 . . ? C25 C26 H26B 109.3 . . ? C27 C26 H26B 109.3 . . ? H26A C26 H26B 108.0 . . ? C28 C27 C26 110.6(12) . . ? C28 C27 H27A 109.5 . . ? C26 C27 H27A 109.5 . . ? C28 C27 H27B 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C27 C28 C29 112.5(11) . . ? C27 C28 H28A 109.1 . . ? C29 C28 H28A 109.1 . . ? C27 C28 H28B 109.1 . . ? C29 C28 H28B 109.1 . . ? H28A C28 H28B 107.8 . . ? C24 C29 C28 106.9(10) . . ? C24 C29 H29A 110.3 . . ? C28 C29 H29A 110.3 . . ? C24 C29 H29B 110.3 . . ? C28 C29 H29B 110.3 . . ? H29A C29 H29B 108.6 . . ? C31 C30 C35 109.5(11) . . ? C31 C30 P2 111.5(9) . . ? C35 C30 P2 112.1(8) . . ? C31 C30 H30 107.8 . . ? C35 C30 H30 107.8 . . ? P2 C30 H30 107.8 . . ? C32 C31 C30 112.9(10) . . ? C32 C31 H31A 109.0 . . ? C30 C31 H31A 109.0 . . ? C32 C31 H31B 109.0 . . ? C30 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? C31 C32 C33 111.2(11) . . ? C31 C32 H32A 109.4 . . ? C33 C32 H32A 109.4 . . ? C31 C32 H32B 109.4 . . ? C33 C32 H32B 109.4 . . ? H32A C32 H32B 108.0 . . ? C32 C33 C34 109.6(13) . . ? C32 C33 H33A 109.8 . . ? C34 C33 H33A 109.8 . . ? C32 C33 H33B 109.8 . . ? C34 C33 H33B 109.8 . . ? H33A C33 H33B 108.2 . . ? C35 C34 C33 112.2(12) . . ? C35 C34 H34A 109.2 . . ? C33 C34 H34A 109.2 . . ? C35 C34 H34B 109.2 . . ? C33 C34 H34B 109.2 . . ? H34A C34 H34B 107.9 . . ? C30 C35 C34 110.0(10) . . ? C30 C35 H35A 109.7 . . ? C34 C35 H35A 109.7 . . ? C30 C35 H35B 109.7 . . ? C34 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C41 109.4(11) . . ? C37 C36 P2 118.6(8) . . ? C41 C36 P2 112.8(9) . . ? C37 C36 H36 104.9 . . ? C41 C36 H36 104.9 . . ? P2 C36 H36 104.9 . . ? C36 C37 C38 111.9(11) . . ? C36 C37 H37A 109.2 . . ? C38 C37 H37A 109.2 . . ? C36 C37 H37B 109.2 . . ? C38 C37 H37B 109.2 . . ? H37A C37 H37B 107.9 . . ? C37 C38 C39 109.8(13) . . ? C37 C38 H38A 109.7 . . ? C39 C38 H38A 109.7 . . ? C37 C38 H38B 109.7 . . ? C39 C38 H38B 109.7 . . ? H38A C38 H38B 108.2 . . ? C40 C39 C38 110.6(13) . . ? C40 C39 H39A 109.5 . . ? C38 C39 H39A 109.5 . . ? C40 C39 H39B 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 108.1 . . ? C39 C40 C41 112.3(11) . . ? C39 C40 H40A 109.1 . . ? C41 C40 H40A 109.1 . . ? C39 C40 H40B 109.1 . . ? C41 C40 H40B 109.1 . . ? H40A C40 H40B 107.9 . . ? C36 C41 C40 109.3(11) . . ? C36 C41 H41A 109.8 . . ? C40 C41 H41A 109.8 . . ? C36 C41 H41B 109.8 . . ? C40 C41 H41B 109.8 . . ? H41A C41 H41B 108.3 . . ? C47 C42 C43 109.9(10) . . ? C47 C42 P3 119.1(8) . . ? C43 C42 P3 114.0(8) . . ? C47 C42 H42 104.0 . . ? C43 C42 H42 104.0 . . ? P3 C42 H42 104.0 . . ? C44 C43 C42 111.8(12) . . ? C44 C43 H43A 109.3 . . ? C42 C43 H43A 109.3 . . ? C44 C43 H43B 109.3 . . ? C42 C43 H43B 109.3 . . ? H43A C43 H43B 107.9 . . ? C43 C44 C45 111.4(11) . . ? C43 C44 H44A 109.3 . . ? C45 C44 H44A 109.3 . . ? C43 C44 H44B 109.3 . . ? C45 C44 H44B 109.3 . . ? H44A C44 H44B 108.0 . . ? C46 C45 C44 112.7(11) . . ? C46 C45 H45A 109.1 . . ? C44 C45 H45A 109.1 . . ? C46 C45 H45B 109.1 . . ? C44 C45 H45B 109.1 . . ? H45A C45 H45B 107.8 . . ? C45 C46 C47 109.8(12) . . ? C45 C46 H46A 109.7 . . ? C47 C46 H46A 109.7 . . ? C45 C46 H46B 109.7 . . ? C47 C46 H46B 109.7 . . ? H46A C46 H46B 108.2 . . ? C42 C47 C46 111.3(10) . . ? C42 C47 H47A 109.4 . . ? C46 C47 H47A 109.4 . . ? C42 C47 H47B 109.4 . . ? C46 C47 H47B 109.4 . . ? H47A C47 H47B 108.0 . . ? C53 C48 C49 109.5(10) . . ? C53 C48 P3 113.4(9) . . ? C49 C48 P3 108.6(8) . . ? C53 C48 H48 108.4 . . ? C49 C48 H48 108.4 . . ? P3 C48 H48 108.4 . . ? C50 C49 C48 110.5(11) . . ? C50 C49 H49A 109.6 . . ? C48 C49 H49A 109.6 . . ? C50 C49 H49B 109.6 . . ? C48 C49 H49B 109.6 . . ? H49A C49 H49B 108.1 . . ? C51 C50 C49 109.6(13) . . ? C51 C50 H50A 109.8 . . ? C49 C50 H50A 109.8 . . ? C51 C50 H50B 109.8 . . ? C49 C50 H50B 109.8 . . ? H50A C50 H50B 108.2 . . ? C50 C51 C52 112.2(13) . . ? C50 C51 H51A 109.2 . . ? C52 C51 H51A 109.2 . . ? C50 C51 H51B 109.2 . . ? C52 C51 H51B 109.2 . . ? H51A C51 H51B 107.9 . . ? C53 C52 C51 109.4(12) . . ? C53 C52 H52A 109.8 . . ? C51 C52 H52A 109.8 . . ? C53 C52 H52B 109.8 . . ? C51 C52 H52B 109.8 . . ? H52A C52 H52B 108.2 . . ? C52 C53 C48 114.0(12) . . ? C52 C53 H53A 108.8 . . ? C48 C53 H53A 108.8 . . ? C52 C53 H53B 108.8 . . ? C48 C53 H53B 108.8 . . ? H53A C53 H53B 107.6 . . ? C59 C54 C55 110.8(10) . . ? C59 C54 P3 113.1(8) . . ? C55 C54 P3 116.5(8) . . ? C59 C54 H54 105.0 . . ? C55 C54 H54 105.1 . . ? P3 C54 H54 105.1 . . ? C56 C55 C54 110.1(10) . . ? C56 C55 H55A 109.6 . . ? C54 C55 H55A 109.6 . . ? C56 C55 H55B 109.6 . . ? C54 C55 H55B 109.6 . . ? H55A C55 H55B 108.2 . . ? C55 C56 C57 113.3(11) . . ? C55 C56 H56A 108.9 . . ? C57 C56 H56A 108.9 . . ? C55 C56 H56B 108.9 . . ? C57 C56 H56B 108.9 . . ? H56A C56 H56B 107.7 . . ? C56 C57 C58 109.4(10) . . ? C56 C57 H57A 109.8 . . ? C58 C57 H57A 109.8 . . ? C56 C57 H57B 109.8 . . ? C58 C57 H57B 109.8 . . ? H57A C57 H57B 108.2 . . ? C59 C58 C57 113.2(10) . . ? C59 C58 H58A 108.9 . . ? C57 C58 H58A 108.9 . . ? C59 C58 H58B 108.9 . . ? C57 C58 H58B 108.9 . . ? H58A C58 H58B 107.8 . . ? C58 C59 C54 110.8(11) . . ? C58 C59 H59A 109.5 . . ? C54 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? C54 C59 H59B 109.5 . . ? H59A C59 H59B 108.1 . . ? C65 C60 C61 118.1(17) . . ? C65 C60 C66 121.3(15) . . ? C61 C60 C66 120.6(16) . . ? C62 C61 C60 118.4(16) . . ? C62 C61 H61 120.8 . . ? C60 C61 H61 120.8 . . ? C63 C62 C61 121.3(16) . . ? C63 C62 H62 119.4 . . ? C61 C62 H62 119.4 . . ? C62 C63 C64 119.9(19) . . ? C62 C63 H63 120.1 . . ? C64 C63 H63 120.1 . . ? C65 C64 C63 118.9(18) . . ? C65 C64 H64 120.5 . . ? C63 C64 H64 120.5 . . ? C64 C65 C60 123.1(16) . . ? C64 C65 H65 118.4 . . ? C60 C65 H65 118.4 . . ? C60 C66 H66A 109.5 . . ? C60 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C60 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C72 C67 C68 118.7(15) . . ? C72 C67 C73 121.2(15) . . ? C68 C67 C73 119.4(14) . . ? C67 C68 C69 119.9(15) . . ? C67 C68 H68 120.1 . . ? C69 C68 H68 120.1 . . ? C70 C69 C68 120.2(16) . . ? C70 C69 H69 119.9 . . ? C68 C69 H69 119.9 . . ? C71 C70 C69 119.0(19) . . ? C71 C70 H70 120.5 . . ? C69 C70 H70 120.5 . . ? C70 C71 C72 122(2) . . ? C70 C71 H71 119.2 . . ? C72 C71 H71 119.2 . . ? C67 C72 C71 120.4(18) . . ? C67 C72 H72 119.8 . . ? C71 C72 H72 119.8 . . ? C67 C73 H73A 109.5 . . ? C67 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C67 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C75A C74A C79A 120.0 . . ? C75A C74A C80A 120.0(6) . . ? C79A C74A C80A 120.0(6) . . ? C74A C75A C76A 120.0 . . ? C77A C76A C75A 120.0 . . ? C78A C77A C76A 120.0 . . ? C77A C78A C79A 120.0 . . ? C78A C79A C74A 120.0 . . ? C75B C74B C79B 120.0 . . ? C75B C74B C80B 120.2(5) . . ? C79B C74B C80B 119.8(5) . . ? C74B C75B C76B 120.0 . . ? C77B C76B C75B 120.0 . . ? C78B C77B C76B 120.0 . . ? C77B C78B C79B 120.0 . . ? C78B C79B C74B 120.0 . . ? C82 C81 C84 128(2) . . ? C82 C81 C83 111.5(16) . . ? C84 C81 C83 120(2) . . ? C83 C82 C81 122(3) 2_655 . ? C82 C83 C81 126(3) 2_655 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 Pt1 Pt2 C1 -79.1(6) . . . . ? C3 Pt1 Pt2 C1 -165.7(6) . . . . ? P1 Pt1 Pt2 C1 23.9(5) . . . . ? I1 Pt1 Pt2 C1 102.5(5) . . . . ? Pt3 Pt1 Pt2 C1 -176.2(5) . . . . ? C4 Pt1 Pt2 C2 94.9(5) . . . . ? C3 Pt1 Pt2 C2 8.3(5) . . . . ? C1 Pt1 Pt2 C2 174.0(6) . . . . ? P1 Pt1 Pt2 C2 -162.1(4) . . . . ? I1 Pt1 Pt2 C2 -83.5(4) . . . . ? Pt3 Pt1 Pt2 C2 -2.2(4) . . . . ? C4 Pt1 Pt2 P2 -83.5(3) . . . . ? C3 Pt1 Pt2 P2 -170.1(4) . . . . ? C1 Pt1 Pt2 P2 -4.4(6) . . . . ? P1 Pt1 Pt2 P2 19.5(3) . . . . ? I1 Pt1 Pt2 P2 98.1(2) . . . . ? Pt3 Pt1 Pt2 P2 179.4(2) . . . . ? C4 Pt1 Pt2 Pt3 97.2(3) . . . . ? C3 Pt1 Pt2 Pt3 10.5(3) . . . . ? C1 Pt1 Pt2 Pt3 176.2(5) . . . . ? P1 Pt1 Pt2 Pt3 -159.85(17) . . . . ? I1 Pt1 Pt2 Pt3 -81.31(2) . . . . ? C1 Pt2 Pt3 C3 -9.5(6) . . . . ? C2 Pt2 Pt3 C3 164.4(6) . . . . ? P2 Pt2 Pt3 C3 167.4(4) . . . . ? Pt1 Pt2 Pt3 C3 -13.1(4) . . . . ? C1 Pt2 Pt3 C2 -173.9(7) . . . . ? P2 Pt2 Pt3 C2 3.0(5) . . . . ? Pt1 Pt2 Pt3 C2 -177.4(5) . . . . ? C1 Pt2 Pt3 P3 177.7(5) . . . . ? C2 Pt2 Pt3 P3 -8.4(5) . . . . ? P2 Pt2 Pt3 P3 -5.4(2) . . . . ? Pt1 Pt2 Pt3 P3 174.17(16) . . . . ? C1 Pt2 Pt3 Pt1 3.5(5) . . . . ? C2 Pt2 Pt3 Pt1 177.4(5) . . . . ? P2 Pt2 Pt3 Pt1 -179.56(15) . . . . ? C4 Pt1 Pt3 C3 77.5(5) . . . . ? C1 Pt1 Pt3 C3 162.9(6) . . . . ? P1 Pt1 Pt3 C3 -30.7(5) . . . . ? I1 Pt1 Pt3 C3 -109.2(5) . . . . ? Pt2 Pt1 Pt3 C3 165.5(5) . . . . ? C4 Pt1 Pt3 C2 -86.0(5) . . . . ? C3 Pt1 Pt3 C2 -163.5(6) . . . . ? C1 Pt1 Pt3 C2 -0.6(5) . . . . ? P1 Pt1 Pt3 C2 165.9(4) . . . . ? I1 Pt1 Pt3 C2 87.3(4) . . . . ? Pt2 Pt1 Pt3 C2 2.1(4) . . . . ? C4 Pt1 Pt3 P3 98.8(3) . . . . ? C3 Pt1 Pt3 P3 21.3(5) . . . . ? C1 Pt1 Pt3 P3 -175.8(4) . . . . ? P1 Pt1 Pt3 P3 -9.4(2) . . . . ? I1 Pt1 Pt3 P3 -87.91(18) . . . . ? Pt2 Pt1 Pt3 P3 -173.16(18) . . . . ? C4 Pt1 Pt3 Pt2 -88.1(3) . . . . ? C3 Pt1 Pt3 Pt2 -165.5(5) . . . . ? C1 Pt1 Pt3 Pt2 -2.7(4) . . . . ? P1 Pt1 Pt3 Pt2 163.80(14) . . . . ? I1 Pt1 Pt3 Pt2 85.25(2) . . . . ? C4 Pt1 P1 C18 97.6(5) . . . . ? C3 Pt1 P1 C18 -175.3(5) . . . . ? C1 Pt1 P1 C18 12.5(6) . . . . ? I1 Pt1 P1 C18 -79.9(4) . . . . ? Pt3 Pt1 P1 C18 -153.3(4) . . . . ? Pt2 Pt1 P1 C18 -4.9(5) . . . . ? C4 Pt1 P1 C12 -20.2(5) . . . . ? C3 Pt1 P1 C12 66.9(5) . . . . ? C1 Pt1 P1 C12 -105.3(5) . . . . ? I1 Pt1 P1 C12 162.2(4) . . . . ? Pt3 Pt1 P1 C12 88.8(4) . . . . ? Pt2 Pt1 P1 C12 -122.8(4) . . . . ? C4 Pt1 P1 C6 -146.1(5) . . . . ? C3 Pt1 P1 C6 -59.0(5) . . . . ? C1 Pt1 P1 C6 128.8(5) . . . . ? I1 Pt1 P1 C6 36.4(4) . . . . ? Pt3 Pt1 P1 C6 -37.0(5) . . . . ? Pt2 Pt1 P1 C6 111.4(4) . . . . ? C1 Pt2 P2 C36 -142.7(6) . . . . ? C2 Pt2 P2 C36 42.5(6) . . . . ? Pt3 Pt2 P2 C36 40.1(5) . . . . ? Pt1 Pt2 P2 C36 -139.0(5) . . . . ? C1 Pt2 P2 C30 99.9(6) . . . . ? C2 Pt2 P2 C30 -74.9(5) . . . . ? Pt3 Pt2 P2 C30 -77.3(4) . . . . ? Pt1 Pt2 P2 C30 103.7(4) . . . . ? C1 Pt2 P2 C24 -16.7(6) . . . . ? C2 Pt2 P2 C24 168.4(6) . . . . ? Pt3 Pt2 P2 C24 166.0(4) . . . . ? Pt1 Pt2 P2 C24 -13.0(5) . . . . ? C3 Pt3 P3 C42 161.3(6) . . . . ? C2 Pt3 P3 C42 -31.7(6) . . . . ? Pt2 Pt3 P3 C42 -25.4(5) . . . . ? Pt1 Pt3 P3 C42 143.7(4) . . . . ? C3 Pt3 P3 C54 37.2(6) . . . . ? C2 Pt3 P3 C54 -155.9(5) . . . . ? Pt2 Pt3 P3 C54 -149.5(4) . . . . ? Pt1 Pt3 P3 C54 19.6(5) . . . . ? C3 Pt3 P3 C48 -79.6(5) . . . . ? C2 Pt3 P3 C48 87.4(5) . . . . ? Pt2 Pt3 P3 C48 93.8(4) . . . . ? Pt1 Pt3 P3 C48 -97.2(4) . . . . ? C2 Pt2 C1 O1 152(2) . . . . ? P2 Pt2 C1 O1 -2(3) . . . . ? Pt3 Pt2 C1 O1 176(3) . . . . ? Pt1 Pt2 C1 O1 180(3) . . . . ? C2 Pt2 C1 Pt1 -28(3) . . . . ? P2 Pt2 C1 Pt1 178.2(2) . . . . ? Pt3 Pt2 C1 Pt1 -3.7(5) . . . . ? C4 Pt1 C1 O1 -80.6(14) . . . . ? C3 Pt1 C1 O1 -155.3(11) . . . . ? P1 Pt1 C1 O1 11.4(15) . . . . ? I1 Pt1 C1 O1 106.3(14) . . . . ? Pt3 Pt1 C1 O1 -176.7(13) . . . . ? Pt2 Pt1 C1 O1 -180.0(17) . . . . ? C4 Pt1 C1 Pt2 99.4(5) . . . . ? C3 Pt1 C1 Pt2 24.6(10) . . . . ? P1 Pt1 C1 Pt2 -168.6(3) . . . . ? I1 Pt1 C1 Pt2 -73.7(4) . . . . ? Pt3 Pt1 C1 Pt2 3.3(4) . . . . ? C1 Pt2 C2 O2 -163(2) . . . . ? P2 Pt2 C2 O2 -9(2) . . . . ? Pt3 Pt2 C2 O2 170(2) . . . . ? Pt1 Pt2 C2 O2 172(2) . . . . ? C1 Pt2 C2 Pt3 28(3) . . . . ? P2 Pt2 C2 Pt3 -178.2(3) . . . . ? Pt1 Pt2 C2 Pt3 2.4(4) . . . . ? C3 Pt3 C2 O2 144.9(14) . . . . ? P3 Pt3 C2 O2 2.9(15) . . . . ? Pt2 Pt3 C2 O2 -172.5(17) . . . . ? Pt1 Pt3 C2 O2 -174.9(14) . . . . ? C3 Pt3 C2 Pt2 -42.6(15) . . . . ? P3 Pt3 C2 Pt2 175.4(3) . . . . ? Pt1 Pt3 C2 Pt2 -2.4(4) . . . . ? C2 Pt3 C3 O3 -122(2) . . . . ? P3 Pt3 C3 O3 20(2) . . . . ? Pt2 Pt3 C3 O3 -155.5(19) . . . . ? Pt1 Pt3 C3 O3 -169(2) . . . . ? C2 Pt3 C3 Pt1 47.8(15) . . . . ? P3 Pt3 C3 Pt1 -170.1(2) . . . . ? Pt2 Pt3 C3 Pt1 13.9(4) . . . . ? C4 Pt1 C3 O3 69.0(13) . . . . ? C1 Pt1 C3 O3 143.0(12) . . . . ? P1 Pt1 C3 O3 -24.2(14) . . . . ? I1 Pt1 C3 O3 -119.7(13) . . . . ? Pt3 Pt1 C3 O3 172.9(16) . . . . ? Pt2 Pt1 C3 O3 160.3(12) . . . . ? C4 Pt1 C3 Pt3 -104.0(4) . . . . ? C1 Pt1 C3 Pt3 -29.9(9) . . . . ? P1 Pt1 C3 Pt3 162.8(3) . . . . ? I1 Pt1 C3 Pt3 67.4(3) . . . . ? Pt2 Pt1 C3 Pt3 -12.7(4) . . . . ? C3 Pt1 C4 C5 66.9(11) . . . . ? C1 Pt1 C4 C5 -79.2(11) . . . . ? P1 Pt1 C4 C5 170.3(10) . . . . ? I1 Pt1 C4 C5 -26(3) . . . . ? Pt3 Pt1 C4 C5 22.7(11) . . . . ? Pt2 Pt1 C4 C5 -36.2(11) . . . . ? Pt1 C4 C5 N1 155(19) . . . . ? C18 P1 C6 C11 -55.9(10) . . . . ? C12 P1 C6 C11 51.3(10) . . . . ? Pt1 P1 C6 C11 -179.4(7) . . . . ? C18 P1 C6 C7 171.8(8) . . . . ? C12 P1 C6 C7 -81.0(9) . . . . ? Pt1 P1 C6 C7 48.3(9) . . . . ? C11 C6 C7 C8 55.1(14) . . . . ? P1 C6 C7 C8 -170.2(9) . . . . ? C6 C7 C8 C9 -53.1(15) . . . . ? C7 C8 C9 C10 52.6(17) . . . . ? C8 C9 C10 C11 -52.1(15) . . . . ? C7 C6 C11 C10 -57.5(14) . . . . ? P1 C6 C11 C10 168.3(8) . . . . ? C9 C10 C11 C6 55.1(13) . . . . ? C18 P1 C12 C13 169.4(9) . . . . ? C6 P1 C12 C13 62.4(10) . . . . ? Pt1 P1 C12 C13 -66.0(10) . . . . ? C18 P1 C12 C17 39.5(9) . . . . ? C6 P1 C12 C17 -67.5(9) . . . . ? Pt1 P1 C12 C17 164.1(7) . . . . ? C17 C12 C13 C14 -59.6(13) . . . . ? P1 C12 C13 C14 167.0(9) . . . . ? C12 C13 C14 C15 57.4(14) . . . . ? C13 C14 C15 C16 -54.8(14) . . . . ? C14 C15 C16 C17 55.4(15) . . . . ? C15 C16 C17 C12 -56.6(13) . . . . ? C13 C12 C17 C16 58.0(12) . . . . ? P1 C12 C17 C16 -169.9(8) . . . . ? C12 P1 C18 C19 56.0(9) . . . . ? C6 P1 C18 C19 168.2(8) . . . . ? Pt1 P1 C18 C19 -68.9(8) . . . . ? C12 P1 C18 C23 -179.6(8) . . . . ? C6 P1 C18 C23 -67.5(9) . . . . ? Pt1 P1 C18 C23 55.4(9) . . . . ? C23 C18 C19 C20 56.2(13) . . . . ? P1 C18 C19 C20 -178.9(9) . . . . ? C18 C19 C20 C21 -54.2(15) . . . . ? C19 C20 C21 C22 55.2(16) . . . . ? C20 C21 C22 C23 -57.1(15) . . . . ? C19 C18 C23 C22 -58.4(13) . . . . ? P1 C18 C23 C22 175.7(8) . . . . ? C21 C22 C23 C18 59.3(13) . . . . ? C36 P2 C24 C25 63.4(10) . . . . ? C30 P2 C24 C25 175.3(9) . . . . ? Pt2 P2 C24 C25 -62.6(10) . . . . ? C36 P2 C24 C29 -67.0(10) . . . . ? C30 P2 C24 C29 45.0(10) . . . . ? Pt2 P2 C24 C29 167.0(8) . . . . ? C29 C24 C25 C26 -59.3(14) . . . . ? P2 C24 C25 C26 169.6(9) . . . . ? C24 C25 C26 C27 57.5(16) . . . . ? C25 C26 C27 C28 -57.0(16) . . . . ? C26 C27 C28 C29 56.9(15) . . . . ? C25 C24 C29 C28 57.5(13) . . . . ? P2 C24 C29 C28 -172.1(8) . . . . ? C27 C28 C29 C24 -55.9(14) . . . . ? C36 P2 C30 C31 175.1(8) . . . . ? C24 P2 C30 C31 58.1(9) . . . . ? Pt2 P2 C30 C31 -63.4(8) . . . . ? C36 P2 C30 C35 -61.7(10) . . . . ? C24 P2 C30 C35 -178.7(9) . . . . ? Pt2 P2 C30 C35 59.8(9) . . . . ? C35 C30 C31 C32 57.2(13) . . . . ? P2 C30 C31 C32 -178.1(8) . . . . ? C30 C31 C32 C33 -56.9(14) . . . . ? C31 C32 C33 C34 54.4(15) . . . . ? C32 C33 C34 C35 -55.9(16) . . . . ? C31 C30 C35 C34 -56.4(14) . . . . ? P2 C30 C35 C34 179.3(9) . . . . ? C33 C34 C35 C30 57.4(15) . . . . ? C30 P2 C36 C37 -57.4(12) . . . . ? C24 P2 C36 C37 54.1(12) . . . . ? Pt2 P2 C36 C37 -179.7(9) . . . . ? C30 P2 C36 C41 172.7(9) . . . . ? C24 P2 C36 C41 -75.8(10) . . . . ? Pt2 P2 C36 C41 50.4(10) . . . . ? C41 C36 C37 C38 -58.2(15) . . . . ? P2 C36 C37 C38 170.4(10) . . . . ? C36 C37 C38 C39 57.2(16) . . . . ? C37 C38 C39 C40 -56.2(16) . . . . ? C38 C39 C40 C41 57.4(17) . . . . ? C37 C36 C41 C40 56.4(13) . . . . ? P2 C36 C41 C40 -169.2(9) . . . . ? C39 C40 C41 C36 -57.9(17) . . . . ? C54 P3 C42 C47 -67.9(11) . . . . ? C48 P3 C42 C47 45.4(11) . . . . ? Pt3 P3 C42 C47 167.5(8) . . . . ? C54 P3 C42 C43 64.4(9) . . . . ? C48 P3 C42 C43 177.7(8) . . . . ? Pt3 P3 C42 C43 -60.2(9) . . . . ? C47 C42 C43 C44 -55.4(14) . . . . ? P3 C42 C43 C44 168.0(8) . . . . ? C42 C43 C44 C45 52.5(15) . . . . ? C43 C44 C45 C46 -53.4(16) . . . . ? C44 C45 C46 C47 55.4(14) . . . . ? C43 C42 C47 C46 58.1(14) . . . . ? P3 C42 C47 C46 -167.8(9) . . . . ? C45 C46 C47 C42 -58.5(14) . . . . ? C42 P3 C48 C53 -176.3(8) . . . . ? C54 P3 C48 C53 -60.0(9) . . . . ? Pt3 P3 C48 C53 60.0(9) . . . . ? C42 P3 C48 C49 61.8(8) . . . . ? C54 P3 C48 C49 178.1(7) . . . . ? Pt3 P3 C48 C49 -62.0(8) . . . . ? C53 C48 C49 C50 54.2(13) . . . . ? P3 C48 C49 C50 178.5(8) . . . . ? C48 C49 C50 C51 -56.7(14) . . . . ? C49 C50 C51 C52 58.8(16) . . . . ? C50 C51 C52 C53 -57.6(16) . . . . ? C51 C52 C53 C48 56.0(15) . . . . ? C49 C48 C53 C52 -55.1(14) . . . . ? P3 C48 C53 C52 -176.5(9) . . . . ? C42 P3 C54 C59 -74.4(9) . . . . ? C48 P3 C54 C59 172.0(8) . . . . ? Pt3 P3 C54 C59 51.8(9) . . . . ? C42 P3 C54 C55 55.7(10) . . . . ? C48 P3 C54 C55 -57.8(10) . . . . ? Pt3 P3 C54 C55 -178.0(8) . . . . ? C59 C54 C55 C56 -56.9(13) . . . . ? P3 C54 C55 C56 171.8(9) . . . . ? C54 C55 C56 C57 55.8(14) . . . . ? C55 C56 C57 C58 -53.0(13) . . . . ? C56 C57 C58 C59 52.8(15) . . . . ? C57 C58 C59 C54 -56.0(14) . . . . ? C55 C54 C59 C58 57.2(13) . . . . ? P3 C54 C59 C58 -169.8(8) . . . . ? C65 C60 C61 C62 0(2) . . . . ? C66 C60 C61 C62 -179.9(16) . . . . ? C60 C61 C62 C63 -1(2) . . . . ? C61 C62 C63 C64 4(3) . . . . ? C62 C63 C64 C65 -6(3) . . . . ? C63 C64 C65 C60 5(3) . . . . ? C61 C60 C65 C64 -2(3) . . . . ? C66 C60 C65 C64 177.7(17) . . . . ? C72 C67 C68 C69 -3(3) . . . . ? C73 C67 C68 C69 -174.5(17) . . . . ? C67 C68 C69 C70 3(3) . . . . ? C68 C69 C70 C71 -4(3) . . . . ? C69 C70 C71 C72 4(3) . . . . ? C68 C67 C72 C71 4(3) . . . . ? C73 C67 C72 C71 175(2) . . . . ? C70 C71 C72 C67 -4(3) . . . . ? C79A C74A C75A C76A 0.0 . . . . ? C80A C74A C75A C76A -177(3) . . . . ? C74A C75A C76A C77A 0.0 . . . . ? C75A C76A C77A C78A 0.0 . . . . ? C76A C77A C78A C79A 0.0 . . . . ? C77A C78A C79A C74A 0.0 . . . . ? C75A C74A C79A C78A 0.0 . . . . ? C80A C74A C79A C78A 177(3) . . . . ? C79B C74B C75B C76B 0.0 . . . . ? C80B C74B C75B C76B -178(2) . . . . ? C74B C75B C76B C77B 0.0 . . . . ? C75B C76B C77B C78B 0.0 . . . . ? C76B C77B C78B C79B 0.0 . . . . ? C77B C78B C79B C74B 0.0 . . . . ? C75B C74B C79B C78B 0.0 . . . . ? C80B C74B C79B C78B 178(2) . . . . ? C84 C81 C82 C83 174(4) . . . 2_655 ? C83 C81 C82 C83 3(5) . . . 2_655 ? C82 C81 C83 C82 -3(5) . . . 2_655 ? C84 C81 C83 C82 -175(4) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.878 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.878 _refine_diff_density_max 5.595 _refine_diff_density_min -1.581 _refine_diff_density_rms 0.196 data_roulet8 _database_code_depnum_ccdc_archive 'CCDC 246663' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H35 I N O P Pt' _chemical_formula_sum 'C21 H35 I N O P Pt' _chemical_formula_weight 670.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 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 9.502(3) _cell_length_b 12.714(4) _cell_length_c 18.871(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.247(18) _cell_angle_gamma 90.00 _cell_volume 2279.1(11) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 2544 _cell_measurement_theta_min 1.91695 _cell_measurement_theta_max 23.20095 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.954 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 7.592 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) ; _exptl_absorpt_correction_T_min 0.168 _exptl_absorpt_correction_T_max 0.640 _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'marrsearch, mar345' _diffrn_measurement_method '60 images with deltaphi = 3 deg. and exp. time = 180 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13172 _diffrn_reflns_av_R_equivalents 0.0926 _diffrn_reflns_av_sigmaI/netI 0.0648 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.02 _reflns_number_total 4000 _reflns_number_gt 3341 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marresearch, mar345' _computing_cell_refinement 'Oxford Diffraction, CrysAlis RED' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0799P)^2^+36.5716P] 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 0.0007(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4000 _refine_ls_number_parameters 236 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0769 _refine_ls_R_factor_gt 0.0676 _refine_ls_wR_factor_ref 0.1809 _refine_ls_wR_factor_gt 0.1734 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.000 _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 0.18770(5) -0.11755(4) 0.12374(3) 0.0376(2) Uani 1 1 d . . . I1 I 0.23921(12) -0.29922(8) 0.06077(5) 0.0528(3) Uani 1 1 d . . . P1 P 0.1399(3) 0.0419(3) 0.17520(17) 0.0346(7) Uani 1 1 d . . . O1 O -0.1058(12) -0.2044(8) 0.1342(6) 0.053(3) Uani 1 1 d . . . N1 N 0.5637(15) -0.1878(11) 0.2003(8) 0.058(3) Uani 1 1 d . . . C1 C -0.0009(16) -0.1702(10) 0.1302(8) 0.043(3) Uani 1 1 d . . . C2 C 0.4123(13) -0.0868(11) 0.1142(6) 0.038(3) Uani 1 1 d . . . H2A H 0.4420 -0.1068 0.0661 0.045 Uiso 1 1 calc R . . H2B H 0.4299 -0.0105 0.1202 0.045 Uiso 1 1 calc R . . C3 C 0.4883(16) -0.1390(11) 0.1613(9) 0.048(4) Uani 1 1 d . . . C4 C 0.2255(14) 0.1534(11) 0.1322(7) 0.040(3) Uani 1 1 d . . . H4 H 0.3268 0.1478 0.1473 0.048 Uiso 1 1 calc R . . C5 C 0.2267(17) 0.1465(11) 0.0486(8) 0.047(3) Uani 1 1 d . . . H5A H 0.2564 0.0754 0.0337 0.056 Uiso 1 1 calc R . . H5B H 0.1312 0.1602 0.0287 0.056 Uiso 1 1 calc R . . C6 C 0.3298(18) 0.2289(12) 0.0219(8) 0.054(4) Uani 1 1 d . . . H6A H 0.3321 0.2262 -0.0305 0.064 Uiso 1 1 calc R . . H6B H 0.4256 0.2132 0.0407 0.064 Uiso 1 1 calc R . . C7 C 0.285(2) 0.3403(15) 0.0459(9) 0.065(5) Uani 1 1 d . . . H7A H 0.3535 0.3930 0.0292 0.078 Uiso 1 1 calc R . . H7B H 0.1914 0.3577 0.0253 0.078 Uiso 1 1 calc R . . C8 C 0.280(2) 0.3425(15) 0.1266(11) 0.072(5) Uani 1 1 d . . . H8A H 0.3759 0.3296 0.1463 0.086 Uiso 1 1 calc R . . H8B H 0.2507 0.4135 0.1419 0.086 Uiso 1 1 calc R . . C9 C 0.1810(15) 0.2624(9) 0.1564(7) 0.040(3) Uani 1 1 d . . . H9A H 0.0836 0.2771 0.1395 0.048 Uiso 1 1 calc R . . H9B H 0.1836 0.2660 0.2088 0.048 Uiso 1 1 calc R . . C10 C 0.1954(14) 0.0499(10) 0.2690(7) 0.037(3) Uani 1 1 d . . . H10 H 0.1572 0.1168 0.2889 0.044 Uiso 1 1 calc R . . C11 C 0.3562(14) 0.0501(12) 0.2811(7) 0.042(3) Uani 1 1 d . . . H11A H 0.3965 -0.0146 0.2604 0.051 Uiso 1 1 calc R . . H11B H 0.3973 0.1113 0.2565 0.051 Uiso 1 1 calc R . . C12 C 0.3951(15) 0.0553(12) 0.3596(7) 0.044(3) Uani 1 1 d . . . H12A H 0.4987 0.0519 0.3657 0.053 Uiso 1 1 calc R . . H12B H 0.3630 0.1232 0.3791 0.053 Uiso 1 1 calc R . . C13 C 0.3289(18) -0.0342(12) 0.4004(8) 0.050(3) Uani 1 1 d . . . H13A H 0.3710 -0.1016 0.3854 0.060 Uiso 1 1 calc R . . H13B H 0.3498 -0.0250 0.4516 0.060 Uiso 1 1 calc R . . C14 C 0.1721(17) -0.0385(14) 0.3882(8) 0.053(4) Uani 1 1 d . . . H14A H 0.1288 0.0244 0.4096 0.064 Uiso 1 1 calc R . . H14B H 0.1343 -0.1014 0.4122 0.064 Uiso 1 1 calc R . . C15 C 0.1319(16) -0.0429(12) 0.3105(7) 0.046(3) Uani 1 1 d . . . H15A H 0.0281 -0.0411 0.3051 0.056 Uiso 1 1 calc R . . H15B H 0.1654 -0.1099 0.2902 0.056 Uiso 1 1 calc R . . C16 C -0.0546(14) 0.0602(10) 0.1758(7) 0.038(3) Uani 1 1 d . . . H16 H -0.0942 -0.0083 0.1920 0.045 Uiso 1 1 calc R . . C17 C -0.1123(15) 0.1443(12) 0.2263(8) 0.045(3) Uani 1 1 d . . . H17A H -0.0740 0.1326 0.2749 0.054 Uiso 1 1 calc R . . H17B H -0.0832 0.2152 0.2106 0.054 Uiso 1 1 calc R . . C18 C -0.2706(15) 0.1369(12) 0.2261(8) 0.046(3) Uani 1 1 d . . . H18A H -0.3088 0.1908 0.2583 0.056 Uiso 1 1 calc R . . H18B H -0.2990 0.0668 0.2436 0.056 Uiso 1 1 calc R . . C19 C -0.3320(15) 0.1539(11) 0.1504(8) 0.044(3) Uani 1 1 d . . . H19A H -0.4358 0.1474 0.1507 0.053 Uiso 1 1 calc R . . H19B H -0.3084 0.2255 0.1338 0.053 Uiso 1 1 calc R . . C20 C -0.2729(15) 0.0744(12) 0.1015(7) 0.045(3) Uani 1 1 d . . . H20A H -0.3110 0.0872 0.0530 0.054 Uiso 1 1 calc R . . H20B H -0.3035 0.0035 0.1163 0.054 Uiso 1 1 calc R . . C21 C -0.1141(14) 0.0773(10) 0.1001(7) 0.039(3) Uani 1 1 d . . . H21A H -0.0824 0.1461 0.0818 0.047 Uiso 1 1 calc R . . H21B H -0.0793 0.0215 0.0684 0.047 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0387(3) 0.0345(3) 0.0397(3) -0.00146(19) 0.0007(2) 0.0020(2) I1 0.0629(7) 0.0425(5) 0.0528(6) -0.0107(4) -0.0021(4) 0.0083(4) P1 0.0307(16) 0.0346(16) 0.0385(16) 0.0004(13) 0.0024(12) 0.0010(12) O1 0.047(7) 0.042(5) 0.070(7) 0.003(5) 0.001(5) -0.007(5) N1 0.057(8) 0.051(8) 0.064(8) 0.005(6) -0.011(7) 0.001(6) C1 0.047(9) 0.023(6) 0.060(9) -0.005(6) 0.005(6) 0.008(6) C2 0.036(7) 0.046(7) 0.031(6) 0.000(5) 0.006(5) -0.022(6) C3 0.048(8) 0.032(7) 0.064(9) -0.014(7) 0.021(7) -0.007(6) C4 0.034(7) 0.046(7) 0.040(7) -0.003(6) 0.001(5) -0.009(6) C5 0.058(9) 0.033(7) 0.049(8) -0.006(6) 0.003(7) -0.003(6) C6 0.060(10) 0.054(9) 0.046(8) 0.008(7) 0.000(7) -0.012(7) C7 0.074(12) 0.067(11) 0.054(10) 0.027(8) -0.001(8) -0.010(9) C8 0.088(14) 0.050(10) 0.078(12) 0.011(9) 0.000(10) -0.027(10) C9 0.054(8) 0.025(6) 0.040(7) 0.001(5) 0.005(6) 0.004(5) C10 0.038(7) 0.034(6) 0.038(6) -0.002(5) -0.005(5) -0.001(5) C11 0.035(7) 0.048(8) 0.044(7) -0.014(6) 0.000(5) -0.005(6) C12 0.040(8) 0.050(8) 0.043(7) 0.001(6) -0.009(6) -0.004(6) C13 0.067(10) 0.041(7) 0.041(7) 0.006(6) -0.007(6) -0.005(7) C14 0.054(9) 0.058(9) 0.047(8) 0.015(7) 0.004(6) -0.017(7) C15 0.042(8) 0.054(8) 0.043(7) 0.011(6) -0.004(6) -0.007(6) C16 0.035(7) 0.033(6) 0.045(7) 0.002(5) 0.002(5) -0.003(5) C17 0.038(7) 0.053(8) 0.044(7) -0.008(6) -0.001(6) 0.005(6) C18 0.036(7) 0.049(8) 0.054(8) -0.010(6) -0.001(6) 0.004(6) C19 0.034(7) 0.040(7) 0.058(8) -0.001(6) -0.006(6) -0.001(6) C20 0.041(8) 0.053(8) 0.041(7) 0.002(6) -0.005(6) 0.002(6) C21 0.041(7) 0.034(6) 0.042(7) -0.004(5) -0.002(5) 0.002(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 1.919(16) . ? Pt1 C2 2.181(12) . ? Pt1 P1 2.298(3) . ? Pt1 I1 2.6481(12) . ? P1 C4 1.832(14) . ? P1 C10 1.839(13) . ? P1 C16 1.863(13) . ? O1 C1 1.092(18) . ? N1 C3 1.19(2) . ? C2 C3 1.31(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C4 C9 1.521(19) . ? C4 C5 1.580(19) . ? C4 H4 1.0000 . ? C5 C6 1.53(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.55(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.52(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.50(2) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.540(18) . ? C10 C15 1.545(19) . ? C10 H10 1.0000 . ? C11 C12 1.520(18) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.52(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.50(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.51(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.540(18) . ? C16 C17 1.541(19) . ? C16 H16 1.0000 . ? C17 C18 1.51(2) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.55(2) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.49(2) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.510(19) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Pt1 C2 169.9(5) . . ? C1 Pt1 P1 95.0(4) . . ? C2 Pt1 P1 94.6(4) . . ? C1 Pt1 I1 84.6(4) . . ? C2 Pt1 I1 85.9(4) . . ? P1 Pt1 I1 178.24(9) . . ? C4 P1 C10 105.2(6) . . ? C4 P1 C16 110.9(6) . . ? C10 P1 C16 104.5(6) . . ? C4 P1 Pt1 113.7(5) . . ? C10 P1 Pt1 113.6(4) . . ? C16 P1 Pt1 108.5(4) . . ? O1 C1 Pt1 176.9(12) . . ? C3 C2 Pt1 112.2(9) . . ? C3 C2 H2A 109.2 . . ? Pt1 C2 H2A 109.2 . . ? C3 C2 H2B 109.2 . . ? Pt1 C2 H2B 109.2 . . ? H2A C2 H2B 107.9 . . ? N1 C3 C2 175.3(16) . . ? C9 C4 C5 110.9(11) . . ? C9 C4 P1 116.3(9) . . ? C5 C4 P1 114.3(9) . . ? C9 C4 H4 104.6 . . ? C5 C4 H4 104.6 . . ? P1 C4 H4 104.6 . . ? C6 C5 C4 108.1(12) . . ? C6 C5 H5A 110.1 . . ? C4 C5 H5A 110.1 . . ? C6 C5 H5B 110.1 . . ? C4 C5 H5B 110.1 . . ? H5A C5 H5B 108.4 . . ? C5 C6 C7 110.4(14) . . ? C5 C6 H6A 109.6 . . ? C7 C6 H6A 109.6 . . ? C5 C6 H6B 109.6 . . ? C7 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? C8 C7 C6 108.9(14) . . ? C8 C7 H7A 109.9 . . ? C6 C7 H7A 109.9 . . ? C8 C7 H7B 109.9 . . ? C6 C7 H7B 109.9 . . ? H7A C7 H7B 108.3 . . ? C9 C8 C7 113.2(15) . . ? C9 C8 H8A 108.9 . . ? C7 C8 H8A 108.9 . . ? C9 C8 H8B 108.9 . . ? C7 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? C8 C9 C4 108.9(13) . . ? C8 C9 H9A 109.9 . . ? C4 C9 H9A 109.9 . . ? C8 C9 H9B 109.9 . . ? C4 C9 H9B 109.9 . . ? H9A C9 H9B 108.3 . . ? C11 C10 C15 108.8(11) . . ? C11 C10 P1 113.9(9) . . ? C15 C10 P1 109.8(9) . . ? C11 C10 H10 108.1 . . ? C15 C10 H10 108.1 . . ? P1 C10 H10 108.1 . . ? C12 C11 C10 111.3(11) . . ? C12 C11 H11A 109.4 . . ? C10 C11 H11A 109.4 . . ? C12 C11 H11B 109.4 . . ? C10 C11 H11B 109.4 . . ? H11A C11 H11B 108.0 . . ? C13 C12 C11 111.5(12) . . ? C13 C12 H12A 109.3 . . ? C11 C12 H12A 109.3 . . ? C13 C12 H12B 109.3 . . ? C11 C12 H12B 109.3 . . ? H12A C12 H12B 108.0 . . ? C14 C13 C12 111.7(12) . . ? C14 C13 H13A 109.3 . . ? C12 C13 H13A 109.3 . . ? C14 C13 H13B 109.3 . . ? C12 C13 H13B 109.3 . . ? H13A C13 H13B 107.9 . . ? C13 C14 C15 112.3(13) . . ? C13 C14 H14A 109.1 . . ? C15 C14 H14A 109.1 . . ? C13 C14 H14B 109.1 . . ? C15 C14 H14B 109.1 . . ? H14A C14 H14B 107.9 . . ? C14 C15 C10 111.8(12) . . ? C14 C15 H15A 109.3 . . ? C10 C15 H15A 109.3 . . ? C14 C15 H15B 109.3 . . ? C10 C15 H15B 109.3 . . ? H15A C15 H15B 107.9 . . ? C21 C16 C17 110.3(11) . . ? C21 C16 P1 110.9(9) . . ? C17 C16 P1 117.2(9) . . ? C21 C16 H16 105.9 . . ? C17 C16 H16 105.9 . . ? P1 C16 H16 105.9 . . ? C18 C17 C16 108.9(11) . . ? C18 C17 H17A 109.9 . . ? C16 C17 H17A 109.9 . . ? C18 C17 H17B 109.9 . . ? C16 C17 H17B 109.9 . . ? H17A C17 H17B 108.3 . . ? C17 C18 C19 110.5(12) . . ? C17 C18 H18A 109.5 . . ? C19 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 108.1 . . ? C20 C19 C18 109.8(12) . . ? C20 C19 H19A 109.7 . . ? C18 C19 H19A 109.7 . . ? C20 C19 H19B 109.7 . . ? C18 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? C19 C20 C21 112.6(12) . . ? C19 C20 H20A 109.1 . . ? C21 C20 H20A 109.1 . . ? C19 C20 H20B 109.1 . . ? C21 C20 H20B 109.1 . . ? H20A C20 H20B 107.8 . . ? C20 C21 C16 109.1(11) . . ? C20 C21 H21A 109.9 . . ? C16 C21 H21A 109.9 . . ? C20 C21 H21B 109.9 . . ? C16 C21 H21B 109.9 . . ? H21A C21 H21B 108.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 P1 C4 -138.8(7) . . . . ? C2 Pt1 P1 C4 44.4(6) . . . . ? I1 Pt1 P1 C4 -61(3) . . . . ? C1 Pt1 P1 C10 100.9(7) . . . . ? C2 Pt1 P1 C10 -75.9(6) . . . . ? I1 Pt1 P1 C10 179(100) . . . . ? C1 Pt1 P1 C16 -14.9(6) . . . . ? C2 Pt1 P1 C16 168.3(6) . . . . ? I1 Pt1 P1 C16 63(3) . . . . ? C2 Pt1 C1 O1 13(28) . . . . ? P1 Pt1 C1 O1 -148(25) . . . . ? I1 Pt1 C1 O1 34(25) . . . . ? C1 Pt1 C2 C3 -56(3) . . . . ? P1 Pt1 C2 C3 105.1(10) . . . . ? I1 Pt1 C2 C3 -76.6(10) . . . . ? Pt1 C2 C3 N1 138(19) . . . . ? C10 P1 C4 C9 -64.0(11) . . . . ? C16 P1 C4 C9 48.4(12) . . . . ? Pt1 P1 C4 C9 171.1(9) . . . . ? C10 P1 C4 C5 164.6(10) . . . . ? C16 P1 C4 C5 -82.9(12) . . . . ? Pt1 P1 C4 C5 39.7(12) . . . . ? C9 C4 C5 C6 59.4(16) . . . . ? P1 C4 C5 C6 -166.7(11) . . . . ? C4 C5 C6 C7 -59.0(17) . . . . ? C5 C6 C7 C8 58.4(19) . . . . ? C6 C7 C8 C9 -58(2) . . . . ? C7 C8 C9 C4 58(2) . . . . ? C5 C4 C9 C8 -57.9(16) . . . . ? P1 C4 C9 C8 169.2(11) . . . . ? C4 P1 C10 C11 -56.2(11) . . . . ? C16 P1 C10 C11 -173.1(9) . . . . ? Pt1 P1 C10 C11 68.8(10) . . . . ? C4 P1 C10 C15 -178.5(10) . . . . ? C16 P1 C10 C15 64.6(11) . . . . ? Pt1 P1 C10 C15 -53.5(10) . . . . ? C15 C10 C11 C12 -56.4(15) . . . . ? P1 C10 C11 C12 -179.2(10) . . . . ? C10 C11 C12 C13 56.4(16) . . . . ? C11 C12 C13 C14 -54.3(17) . . . . ? C12 C13 C14 C15 53.9(18) . . . . ? C13 C14 C15 C10 -55.5(18) . . . . ? C11 C10 C15 C14 55.9(16) . . . . ? P1 C10 C15 C14 -178.9(11) . . . . ? C4 P1 C16 C21 55.9(10) . . . . ? C10 P1 C16 C21 168.8(9) . . . . ? Pt1 P1 C16 C21 -69.6(9) . . . . ? C4 P1 C16 C17 -71.9(12) . . . . ? C10 P1 C16 C17 40.9(12) . . . . ? Pt1 P1 C16 C17 162.5(9) . . . . ? C21 C16 C17 C18 59.3(15) . . . . ? P1 C16 C17 C18 -172.6(10) . . . . ? C16 C17 C18 C19 -59.0(16) . . . . ? C17 C18 C19 C20 58.2(16) . . . . ? C18 C19 C20 C21 -57.4(16) . . . . ? C19 C20 C21 C16 57.4(15) . . . . ? C17 C16 C21 C20 -57.4(14) . . . . ? P1 C16 C21 C20 171.0(9) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.691 _refine_diff_density_min -2.511 _refine_diff_density_rms 0.255 data_roulet15 _database_code_depnum_ccdc_archive 'CCDC 246664' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H66 I2 O2 P2 Pt2, 3.5(C7 H8)' _chemical_formula_sum 'C62.50 H94 I2 O2 P2 Pt2' _chemical_formula_weight 1583.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 12.631(2) _cell_length_b 16.0541(12) _cell_length_c 16.291(2) _cell_angle_alpha 101.922(9) _cell_angle_beta 97.406(13) _cell_angle_gamma 91.277(11) _cell_volume 3201.3(7) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 4875 _cell_measurement_theta_min 1.3368 _cell_measurement_theta_max 23.9216 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.643 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1554 _exptl_absorpt_coefficient_mu 5.418 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) ; _exptl_absorpt_correction_T_min 0.167 _exptl_absorpt_correction_T_max 0.639 _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'marresearch mar345 IPDS' _diffrn_measurement_method '60 images with deltaphi = 3 deg. and exp. time = 180 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20804 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_sigmaI/netI 0.0400 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 25.03 _reflns_number_total 10600 _reflns_number_gt 8751 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marresearch mar345' _computing_cell_refinement 'Oxford Diffraction, CrysAlis RED' _computing_data_reduction 'Oxford Diffraction, CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0728P)^2^+4.9430P] 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 0.00072(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 10600 _refine_ls_number_parameters 653 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1193 _refine_ls_wR_factor_gt 0.1114 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.062 _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 0.46873(2) 0.165854(15) -0.147266(16) 0.03364(10) Uani 1 1 d . A . Pt2 Pt 0.36131(2) 0.298520(15) -0.086733(16) 0.03248(10) Uani 1 1 d D . . I1 I 0.27620(4) 0.09552(3) -0.20663(3) 0.04755(15) Uani 1 1 d . . . I2A I 0.40805(7) 0.25118(6) 0.05802(6) 0.0451(3) Uani 0.778(3) 1 d P A 1 O2A O 0.362(3) 0.329(2) -0.2613(12) 0.044(5) Uani 0.778(3) 1 d PD A 1 C2A C 0.3590(10) 0.3146(8) -0.1959(6) 0.047(3) Uani 0.778(3) 1 d PD A 1 I2B I 0.3694(9) 0.3182(7) -0.2405(5) 0.0504(13) Uani 0.222(3) 1 d P A 2 O2B O 0.366(4) 0.233(3) 0.0732(16) 0.070(11) Uani 0.222(3) 1 d PD A 2 C2B C 0.368(2) 0.2546(17) 0.0106(11) 0.038(8) Uani 0.222(3) 1 d PD A 2 P1 P 0.56711(13) 0.05045(10) -0.20472(10) 0.0278(3) Uani 1 1 d . . . P2 P 0.23990(14) 0.40083(11) -0.04159(11) 0.0333(4) Uani 1 1 d . A . O1 O 0.6562(5) 0.2728(4) -0.0607(4) 0.0571(17) Uani 1 1 d . A . C1 C 0.5894(8) 0.2392(5) -0.0933(6) 0.050(2) Uani 1 1 d . . . C3 C 0.6836(5) 0.0385(4) -0.1278(4) 0.0326(14) Uani 1 1 d . A . H3 H 0.7316 0.0901 -0.1232 0.039 Uiso 1 1 calc R . . C4 C 0.6593(6) 0.0416(5) -0.0374(4) 0.0383(15) Uani 1 1 d . . . H4A H 0.6168 0.0916 -0.0193 0.046 Uiso 1 1 calc R A . H4B H 0.6165 -0.0104 -0.0360 0.046 Uiso 1 1 calc R . . C5 C 0.7634(6) 0.0476(5) 0.0233(5) 0.0463(17) Uani 1 1 d . A . H5A H 0.8032 0.1020 0.0251 0.056 Uiso 1 1 calc R . . H5B H 0.7467 0.0478 0.0811 0.056 Uiso 1 1 calc R . . C6 C 0.8332(7) -0.0264(5) -0.0037(5) 0.0499(19) Uani 1 1 d . . . H6A H 0.7969 -0.0802 0.0007 0.060 Uiso 1 1 calc R A . H6B H 0.9017 -0.0185 0.0347 0.060 Uiso 1 1 calc R . . C7 C 0.8554(6) -0.0322(5) -0.0949(5) 0.0452(17) Uani 1 1 d . A . H7A H 0.8961 -0.0833 -0.1123 0.054 Uiso 1 1 calc R . . H7B H 0.8998 0.0185 -0.0976 0.054 Uiso 1 1 calc R . . C8 C 0.7514(6) -0.0373(5) -0.1563(5) 0.0414(16) Uani 1 1 d . . . H8A H 0.7686 -0.0373 -0.2139 0.050 Uiso 1 1 calc R A . H8B H 0.7104 -0.0912 -0.1585 0.050 Uiso 1 1 calc R . . C9 C 0.4902(5) -0.0519(4) -0.2456(4) 0.0332(14) Uani 1 1 d . A . H9 H 0.4232 -0.0376 -0.2787 0.040 Uiso 1 1 calc R . . C10 C 0.4530(6) -0.0889(4) -0.1741(4) 0.0375(15) Uani 1 1 d . . . H10A H 0.4196 -0.0443 -0.1356 0.045 Uiso 1 1 calc R A . H10B H 0.5152 -0.1084 -0.1409 0.045 Uiso 1 1 calc R . . C11 C 0.3720(6) -0.1640(5) -0.2118(5) 0.0459(17) Uani 1 1 d . A . H11A H 0.3509 -0.1893 -0.1654 0.055 Uiso 1 1 calc R . . H11B H 0.3071 -0.1427 -0.2400 0.055 Uiso 1 1 calc R . . C12 C 0.4164(7) -0.2321(5) -0.2749(5) 0.0516(19) Uani 1 1 d . . . H12A H 0.3598 -0.2770 -0.3006 0.062 Uiso 1 1 calc R A . H12B H 0.4757 -0.2587 -0.2454 0.062 Uiso 1 1 calc R . . C13 C 0.4571(6) -0.1945(4) -0.3445(5) 0.0439(17) Uani 1 1 d . A . H13A H 0.3961 -0.1739 -0.3781 0.053 Uiso 1 1 calc R . . H13B H 0.4898 -0.2397 -0.3830 0.053 Uiso 1 1 calc R . . C14 C 0.5401(6) -0.1205(4) -0.3079(4) 0.0382(15) Uani 1 1 d . . . H14A H 0.5625 -0.0959 -0.3542 0.046 Uiso 1 1 calc R A . H14B H 0.6040 -0.1415 -0.2781 0.046 Uiso 1 1 calc R . . C15 C 0.6207(5) 0.0765(4) -0.2974(4) 0.0312(13) Uani 1 1 d . A . H15 H 0.6650 0.0287 -0.3209 0.037 Uiso 1 1 calc R . . C16 C 0.6919(6) 0.1596(5) -0.2744(4) 0.0419(16) Uani 1 1 d . . . H16A H 0.7544 0.1527 -0.2334 0.050 Uiso 1 1 calc R A . H16B H 0.6509 0.2067 -0.2467 0.050 Uiso 1 1 calc R . . C17 C 0.7313(7) 0.1831(5) -0.3531(5) 0.0485(18) Uani 1 1 d . A . H17A H 0.7730 0.2384 -0.3361 0.058 Uiso 1 1 calc R . . H17B H 0.7789 0.1392 -0.3774 0.058 Uiso 1 1 calc R . . C18 C 0.6380(7) 0.1895(5) -0.4191(5) 0.0492(19) Uani 1 1 d . . . H18A H 0.6649 0.2018 -0.4700 0.059 Uiso 1 1 calc R A . H18B H 0.5941 0.2371 -0.3966 0.059 Uiso 1 1 calc R . . C19 C 0.5687(7) 0.1063(5) -0.4434(5) 0.0503(19) Uani 1 1 d . A . H19A H 0.6110 0.0596 -0.4701 0.060 Uiso 1 1 calc R . . H19B H 0.5068 0.1124 -0.4854 0.060 Uiso 1 1 calc R . . C20 C 0.5283(6) 0.0832(5) -0.3657(4) 0.0372(15) Uani 1 1 d . . . H20A H 0.4805 0.1274 -0.3422 0.045 Uiso 1 1 calc R A . H20B H 0.4863 0.0282 -0.3831 0.045 Uiso 1 1 calc R . . C21 C 0.2639(6) 0.4502(4) 0.0721(5) 0.0387(15) Uani 1 1 d . . . H21 H 0.2625 0.4017 0.1018 0.046 Uiso 1 1 calc R A . C22 C 0.3753(6) 0.4931(6) 0.0999(5) 0.0520(19) Uani 1 1 d . A . H22A H 0.3800 0.5461 0.0782 0.062 Uiso 1 1 calc R . . H22B H 0.4293 0.4546 0.0767 0.062 Uiso 1 1 calc R . . C23 C 0.3972(8) 0.5142(8) 0.1981(6) 0.070(3) Uani 1 1 d . . . H23A H 0.3962 0.4608 0.2195 0.084 Uiso 1 1 calc R A . H23B H 0.4688 0.5432 0.2169 0.084 Uiso 1 1 calc R . . C24 C 0.3119(8) 0.5721(6) 0.2343(6) 0.063(2) Uani 1 1 d . A . H24A H 0.3250 0.5833 0.2969 0.076 Uiso 1 1 calc R . . H24B H 0.3175 0.6274 0.2169 0.076 Uiso 1 1 calc R . . C25 C 0.2022(8) 0.5328(6) 0.2045(5) 0.062(2) Uani 1 1 d . . . H25A H 0.1493 0.5731 0.2265 0.075 Uiso 1 1 calc R A . H25B H 0.1941 0.4807 0.2272 0.075 Uiso 1 1 calc R . . C26 C 0.1797(7) 0.5096(6) 0.1074(6) 0.058(2) Uani 1 1 d . A . H26A H 0.1077 0.4811 0.0895 0.070 Uiso 1 1 calc R . . H26B H 0.1813 0.5622 0.0846 0.070 Uiso 1 1 calc R . . C27 C 0.1045(5) 0.3478(4) -0.0581(4) 0.0330(14) Uani 1 1 d . . . H27 H 0.0530 0.3924 -0.0407 0.040 Uiso 1 1 calc R A . C28 C 0.0991(6) 0.2811(5) -0.0027(5) 0.0451(17) Uani 1 1 d . A . H28A H 0.1550 0.2397 -0.0143 0.054 Uiso 1 1 calc R . . H28B H 0.1134 0.3099 0.0578 0.054 Uiso 1 1 calc R . . C29 C -0.0114(7) 0.2334(5) -0.0206(6) 0.052(2) Uani 1 1 d . . . H29A H -0.0115 0.1894 0.0140 0.063 Uiso 1 1 calc R A . H29B H -0.0664 0.2741 -0.0038 0.063 Uiso 1 1 calc R . . C30 C -0.0387(6) 0.1919(5) -0.1124(6) 0.053(2) Uani 1 1 d . A . H30A H -0.1103 0.1623 -0.1220 0.063 Uiso 1 1 calc R . . H30B H 0.0139 0.1488 -0.1285 0.063 Uiso 1 1 calc R . . C31 C -0.0384(6) 0.2577(5) -0.1673(5) 0.0499(19) Uani 1 1 d . . . H31A H -0.0948 0.2983 -0.1541 0.060 Uiso 1 1 calc R A . H31B H -0.0546 0.2289 -0.2277 0.060 Uiso 1 1 calc R . . C32 C 0.0700(6) 0.3067(5) -0.1524(5) 0.0462(17) Uani 1 1 d . A . H32A H 0.0660 0.3518 -0.1858 0.055 Uiso 1 1 calc R . . H32B H 0.1247 0.2672 -0.1727 0.055 Uiso 1 1 calc R . . C33 C 0.2255(5) 0.4801(4) -0.1094(5) 0.0390(15) Uani 1 1 d . . . H33 H 0.2119 0.4458 -0.1687 0.047 Uiso 1 1 calc R A . C34 C 0.1313(7) 0.5396(5) -0.1008(6) 0.057(2) Uani 1 1 d . A . H34A H 0.0642 0.5052 -0.1044 0.069 Uiso 1 1 calc R . . H34B H 0.1431 0.5792 -0.0448 0.069 Uiso 1 1 calc R . . C35 C 0.1209(7) 0.5897(6) -0.1691(6) 0.059(2) Uani 1 1 d . . . H35A H 0.0616 0.6286 -0.1612 0.071 Uiso 1 1 calc R A . H35B H 0.1032 0.5502 -0.2248 0.071 Uiso 1 1 calc R . . C36 C 0.2233(8) 0.6411(6) -0.1679(6) 0.059(2) Uani 1 1 d . A . H36A H 0.2154 0.6706 -0.2159 0.071 Uiso 1 1 calc R . . H36B H 0.2364 0.6852 -0.1148 0.071 Uiso 1 1 calc R . . C37 C 0.3177(7) 0.5855(6) -0.1740(6) 0.061(2) Uani 1 1 d . . . H37A H 0.3838 0.6217 -0.1686 0.073 Uiso 1 1 calc R A . H37B H 0.3090 0.5465 -0.2304 0.073 Uiso 1 1 calc R . . C38 C 0.3291(6) 0.5327(5) -0.1048(5) 0.0436(17) Uani 1 1 d . A . H38A H 0.3890 0.4944 -0.1127 0.052 Uiso 1 1 calc R . . H38B H 0.3452 0.5713 -0.0484 0.052 Uiso 1 1 calc R . . C39 C 0.8821(8) -0.0388(7) -0.3933(6) 0.068(3) Uani 1 1 d . . . C40 C 0.8658(9) -0.0115(7) -0.4703(7) 0.072(3) Uani 1 1 d . . . H40 H 0.9036 0.0384 -0.4758 0.080 Uiso 1 1 calc R . . C41 C 0.7976(11) -0.0550(9) -0.5365(8) 0.087(4) Uani 1 1 d . . . H41 H 0.7884 -0.0342 -0.5873 0.080 Uiso 1 1 calc R . . C42 C 0.7422(10) -0.1263(10) -0.5336(8) 0.089(4) Uani 1 1 d . . . H42 H 0.6956 -0.1561 -0.5816 0.080 Uiso 1 1 calc R . . C43 C 0.7543(9) -0.1547(7) -0.4606(9) 0.083(3) Uani 1 1 d . . . H43 H 0.7145 -0.2046 -0.4576 0.080 Uiso 1 1 calc R . . C44 C 0.8228(9) -0.1133(7) -0.3898(6) 0.071(3) Uani 1 1 d . . . H44 H 0.8299 -0.1349 -0.3394 0.080 Uiso 1 1 calc R . . C45 C 0.9569(11) 0.0082(10) -0.3193(8) 0.105(5) Uani 1 1 d . . . H45A H 0.9909 0.0574 -0.3343 0.080 Uiso 1 1 calc R . . H45B H 1.0119 -0.0298 -0.3031 0.080 Uiso 1 1 calc R . . H45C H 0.9172 0.0279 -0.2716 0.080 Uiso 1 1 calc R . . C46 C 1.0960(12) -0.2443(9) -0.4869(9) 0.093(4) Uani 1 1 d . . . C47 C 1.0068(10) -0.2304(8) -0.5396(9) 0.086(3) Uani 1 1 d . . . H47 H 0.9734 -0.1777 -0.5267 0.080 Uiso 1 1 calc R . . C48 C 0.9648(17) -0.2896(10) -0.6094(9) 0.124(6) Uani 1 1 d . . . H48 H 0.9036 -0.2799 -0.6460 0.080 Uiso 1 1 calc R . . C49 C 1.022(2) -0.3713(17) -0.6247(16) 0.217(15) Uani 1 1 d . . . H49 H 0.9946 -0.4190 -0.6677 0.080 Uiso 1 1 calc R . . C50 C 1.113(2) -0.3731(10) -0.5745(13) 0.134(7) Uani 1 1 d . . . H50 H 1.1544 -0.4211 -0.5907 0.080 Uiso 1 1 calc R . . C51 C 1.1538(14) -0.3194(11) -0.5071(11) 0.109(5) Uani 1 1 d . . . H51 H 1.2176 -0.3291 -0.4733 0.080 Uiso 1 1 calc R . . C52 C 1.1370(16) -0.1782(11) -0.4074(12) 0.143(7) Uani 1 1 d . . . H52A H 1.0897 -0.1304 -0.4019 0.080 Uiso 1 1 calc R . . H52B H 1.2094 -0.1576 -0.4112 0.080 Uiso 1 1 calc R . . H52C H 1.1383 -0.2041 -0.3578 0.080 Uiso 1 1 calc R . . C53 C 0.8410(16) -0.3647(10) -0.3876(9) 0.104(5) Uani 1 1 d . . . C54 C 0.7407(12) -0.3630(9) -0.3588(10) 0.099(4) Uani 1 1 d . . . H54A H 0.6804 -0.3943 -0.3932 0.080 Uiso 1 1 calc R . . C55 C 0.7316(14) -0.3158(9) -0.2809(11) 0.097(4) Uani 1 1 d . . . H55A H 0.6642 -0.3149 -0.2608 0.080 Uiso 1 1 calc R . . C56 C 0.8149(19) -0.2708(9) -0.2316(9) 0.109(6) Uani 1 1 d . . . H56A H 0.8042 -0.2378 -0.1780 0.080 Uiso 1 1 calc R . . C57 C 0.9133(18) -0.2700(9) -0.2545(11) 0.123(6) Uani 1 1 d . . . H57A H 0.9719 -0.2382 -0.2182 0.080 Uiso 1 1 calc R . . C58 C 0.9251(12) -0.3166(10) -0.3314(13) 0.107(5) Uani 1 1 d . . . H58A H 0.9942 -0.3170 -0.3487 0.080 Uiso 1 1 calc R . . C59 C 0.872(3) -0.4136(17) -0.4653(16) 0.31(2) Uani 1 1 d . . . H59A H 0.8095 -0.4447 -0.5008 0.080 Uiso 1 1 calc R . . H59B H 0.9252 -0.4543 -0.4516 0.080 Uiso 1 1 calc R . . H59C H 0.9039 -0.3749 -0.4959 0.080 Uiso 1 1 calc R . . C60 C 0.478(3) -0.535(2) -0.468(2) 0.112(9) Uiso 0.50 1 d P . . C61 C 0.4422(16) -0.4431(13) -0.4776(13) 0.141(7) Uiso 1 1 d . . . C62 C 0.469(3) -0.417(2) -0.525(2) 0.114(10) Uiso 0.50 1 d P . . C63 C 0.551(2) -0.4331(17) -0.5841(17) 0.179(9) Uiso 1 1 d . . . C64 C 0.592(3) -0.522(2) -0.575(2) 0.114(10) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03249(16) 0.03016(16) 0.03652(16) 0.00310(11) 0.00441(11) 0.00252(10) Pt2 0.03368(16) 0.02958(15) 0.03553(16) 0.00881(11) 0.00613(11) 0.00462(10) I1 0.0379(3) 0.0435(3) 0.0570(3) 0.0026(2) 0.0036(2) 0.00126(19) I2A 0.0533(5) 0.0457(5) 0.0404(4) 0.0155(3) 0.0090(4) 0.0152(4) O2A 0.076(10) 0.038(10) 0.029(9) 0.019(5) 0.025(8) 0.005(6) C2A 0.043(6) 0.029(5) 0.072(9) 0.015(7) 0.011(7) 0.004(4) I2B 0.073(2) 0.043(3) 0.045(4) 0.022(3) 0.023(3) 0.0145(17) O2B 0.07(3) 0.09(3) 0.06(2) 0.042(18) 0.017(18) 0.01(2) C2B 0.019(15) 0.034(16) 0.05(2) -0.012(15) 0.008(15) 0.012(12) P1 0.0281(8) 0.0251(7) 0.0309(8) 0.0075(6) 0.0047(6) -0.0013(6) P2 0.0298(9) 0.0309(8) 0.0437(9) 0.0145(7) 0.0098(7) 0.0064(6) O1 0.050(3) 0.045(3) 0.055(3) -0.023(3) -0.020(3) 0.018(3) C1 0.062(6) 0.027(4) 0.071(6) 0.017(4) 0.033(5) 0.016(4) C3 0.034(3) 0.034(3) 0.034(3) 0.014(3) 0.007(3) 0.003(3) C4 0.039(4) 0.041(4) 0.036(3) 0.014(3) 0.003(3) -0.002(3) C5 0.048(4) 0.052(4) 0.038(4) 0.015(3) -0.002(3) -0.007(3) C6 0.049(5) 0.054(5) 0.051(4) 0.026(4) -0.001(4) 0.004(4) C7 0.044(4) 0.041(4) 0.052(4) 0.017(3) 0.001(3) 0.006(3) C8 0.040(4) 0.040(4) 0.048(4) 0.016(3) 0.008(3) 0.005(3) C9 0.036(4) 0.028(3) 0.036(3) 0.009(3) 0.004(3) -0.004(3) C10 0.044(4) 0.032(3) 0.035(3) 0.006(3) 0.006(3) -0.002(3) C11 0.049(4) 0.043(4) 0.045(4) 0.007(3) 0.012(3) -0.012(3) C12 0.059(5) 0.038(4) 0.055(5) 0.009(4) 0.003(4) -0.017(3) C13 0.041(4) 0.032(3) 0.050(4) -0.004(3) 0.001(3) -0.012(3) C14 0.043(4) 0.031(3) 0.040(4) 0.005(3) 0.006(3) -0.001(3) C15 0.035(3) 0.025(3) 0.034(3) 0.007(3) 0.006(3) -0.003(2) C16 0.049(4) 0.040(4) 0.037(4) 0.012(3) 0.002(3) -0.010(3) C17 0.054(5) 0.051(4) 0.044(4) 0.017(3) 0.009(3) -0.010(4) C18 0.059(5) 0.053(5) 0.040(4) 0.021(3) 0.006(4) -0.008(4) C19 0.066(5) 0.049(4) 0.036(4) 0.013(3) 0.005(4) -0.008(4) C20 0.041(4) 0.040(4) 0.030(3) 0.009(3) -0.001(3) -0.003(3) C21 0.038(4) 0.026(3) 0.054(4) 0.011(3) 0.009(3) -0.002(3) C22 0.040(4) 0.059(5) 0.054(5) 0.008(4) 0.007(4) -0.015(4) C23 0.054(5) 0.101(8) 0.047(5) 0.003(5) 0.000(4) -0.013(5) C24 0.080(7) 0.056(5) 0.046(5) 0.000(4) -0.001(4) -0.012(4) C25 0.074(6) 0.062(5) 0.044(4) -0.005(4) 0.007(4) 0.022(5) C26 0.054(5) 0.055(5) 0.057(5) -0.007(4) 0.002(4) 0.016(4) C27 0.024(3) 0.029(3) 0.045(4) 0.010(3) -0.001(3) -0.002(2) C28 0.039(4) 0.050(4) 0.050(4) 0.020(4) 0.005(3) -0.003(3) C29 0.050(5) 0.045(4) 0.066(5) 0.026(4) 0.007(4) -0.012(3) C30 0.038(4) 0.042(4) 0.077(6) 0.020(4) -0.009(4) -0.015(3) C31 0.044(4) 0.048(4) 0.055(5) 0.015(4) -0.010(4) -0.008(3) C32 0.051(5) 0.039(4) 0.051(4) 0.023(3) 0.000(3) -0.002(3) C33 0.033(4) 0.031(3) 0.053(4) 0.009(3) 0.007(3) 0.002(3) C34 0.052(5) 0.046(4) 0.090(6) 0.037(5) 0.030(5) 0.019(4) C35 0.054(5) 0.051(5) 0.080(6) 0.030(5) 0.010(4) 0.013(4) C36 0.070(6) 0.044(4) 0.072(6) 0.033(4) 0.005(5) -0.002(4) C37 0.059(5) 0.064(5) 0.071(6) 0.038(5) 0.011(4) -0.007(4) C38 0.039(4) 0.037(4) 0.058(4) 0.017(3) 0.007(3) -0.002(3) C39 0.062(6) 0.072(6) 0.061(5) -0.007(5) 0.010(5) 0.023(5) C40 0.084(7) 0.063(6) 0.080(7) 0.023(5) 0.035(6) 0.021(5) C41 0.093(9) 0.102(9) 0.069(7) 0.021(7) 0.009(6) 0.041(8) C42 0.066(7) 0.104(10) 0.083(8) -0.004(7) -0.005(6) 0.024(7) C43 0.067(7) 0.063(6) 0.118(10) 0.000(7) 0.036(7) 0.004(5) C44 0.074(7) 0.090(8) 0.059(6) 0.024(5) 0.031(5) 0.035(6) C45 0.092(9) 0.113(10) 0.087(8) -0.024(8) -0.005(7) 0.010(8) C46 0.092(9) 0.095(9) 0.100(9) 0.030(8) 0.030(8) 0.003(7) C47 0.088(9) 0.086(8) 0.101(9) 0.040(7) 0.039(7) 0.023(6) C48 0.195(18) 0.109(11) 0.067(8) 0.013(8) 0.017(9) 0.012(11) C49 0.17(2) 0.23(3) 0.18(2) -0.13(2) 0.016(18) 0.022(19) C50 0.19(2) 0.068(8) 0.141(16) 0.012(10) 0.042(15) -0.016(11) C51 0.113(12) 0.112(11) 0.117(12) 0.042(10) 0.038(10) 0.031(9) C52 0.138(16) 0.119(13) 0.170(18) 0.028(13) 0.013(14) 0.016(11) C53 0.159(15) 0.098(10) 0.069(7) 0.024(7) 0.054(9) 0.050(10) C54 0.107(11) 0.074(8) 0.119(11) 0.034(8) 0.003(9) 0.000(7) C55 0.121(12) 0.081(9) 0.120(12) 0.063(9) 0.064(10) 0.033(8) C56 0.192(18) 0.075(9) 0.082(9) 0.045(7) 0.039(11) 0.074(11) C57 0.177(19) 0.073(9) 0.112(12) 0.025(8) -0.016(12) 0.058(10) C58 0.078(9) 0.105(11) 0.155(15) 0.059(11) 0.023(10) 0.023(8) C59 0.58(7) 0.17(3) 0.19(3) 0.11(2) 0.02(4) 0.00(4) _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 C1 1.905(10) . ? Pt1 P1 2.3535(16) . ? Pt1 I1 2.6353(7) . ? Pt1 Pt2 2.6374(5) . ? Pt2 C2A 1.845(8) . ? Pt2 C2B 1.856(8) . ? Pt2 P2 2.3440(17) . ? Pt2 I2B 2.604(6) . ? Pt2 I2A 2.6246(11) . ? O2A C2A 1.140(9) . ? O2B C2B 1.146(8) . ? P1 C9 1.843(6) . ? P1 C3 1.847(7) . ? P1 C15 1.850(6) . ? P2 C21 1.841(8) . ? P2 C33 1.847(7) . ? P2 C27 1.856(6) . ? O1 C1 1.015(10) . ? C3 C8 1.532(9) . ? C3 C4 1.534(9) . ? C3 H3 1.0000 . ? C4 C5 1.529(10) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.521(12) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.531(11) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.535(10) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.531(9) . ? C9 C14 1.541(9) . ? C9 H9 1.0000 . ? C10 C11 1.535(10) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.510(11) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.528(11) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.535(9) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.527(9) . ? C15 C16 1.544(9) . ? C15 H15 1.0000 . ? C16 C17 1.547(10) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.511(11) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.533(11) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.533(9) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.524(10) . ? C21 C26 1.532(10) . ? C21 H21 1.0000 . ? C22 C23 1.552(12) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.535(14) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.487(14) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.536(12) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.541(10) . ? C27 C32 1.543(10) . ? C27 H27 1.0000 . ? C28 C29 1.541(10) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.499(12) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.519(11) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.529(11) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C38 1.527(10) . ? C33 C34 1.546(10) . ? C33 H33 1.0000 . ? C34 C35 1.496(12) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.515(13) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.508(13) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.538(11) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.405(15) . ? C39 C44 1.412(16) . ? C39 C45 1.488(15) . ? C40 C41 1.347(17) . ? C40 H40 0.9500 . ? C41 C42 1.341(19) . ? C41 H41 0.9500 . ? C42 C43 1.351(18) . ? C42 H42 0.9500 . ? C43 C44 1.385(16) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.378(18) . ? C46 C51 1.43(2) . ? C46 C52 1.52(2) . ? C47 C48 1.362(19) . ? C47 H47 0.9500 . ? C48 C49 1.50(3) . ? C48 H48 0.9500 . ? C49 C50 1.33(3) . ? C49 H49 0.9500 . ? C50 C51 1.29(2) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.41(2) . ? C53 C58 1.41(2) . ? C53 C59 1.45(3) . ? C54 C55 1.36(2) . ? C54 H54A 0.9500 . ? C55 C56 1.34(2) . ? C55 H55A 0.9500 . ? C56 C57 1.34(2) . ? C56 H56A 0.9500 . ? C57 C58 1.35(2) . ? C57 H57A 0.9500 . ? C58 H58A 0.9500 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 C62 1.03(4) 2_644 ? C60 C63 1.17(4) 2_644 ? C60 C64 1.43(5) 2_644 ? C60 C61 1.43(4) 2_644 ? C60 C61 1.59(4) . ? C60 C60 1.81(7) 2_644 ? C61 C62 1.04(4) . ? C61 C64 1.24(4) 2_644 ? C61 C60 1.43(4) 2_644 ? C62 C60 1.03(4) 2_644 ? C62 C63 1.50(4) . ? C63 C60 1.17(4) 2_644 ? C63 C64 1.55(4) . ? C64 C61 1.24(4) 2_644 ? C64 C60 1.43(5) 2_644 ? 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 C1 Pt1 P1 96.1(2) . . ? C1 Pt1 I1 166.3(2) . . ? P1 Pt1 I1 97.60(4) . . ? C1 Pt1 Pt2 83.1(2) . . ? P1 Pt1 Pt2 177.83(4) . . ? I1 Pt1 Pt2 83.242(18) . . ? C2A Pt2 C2B 165.9(9) . . ? C2A Pt2 P2 98.1(4) . . ? C2B Pt2 P2 93.6(8) . . ? C2A Pt2 I2B 3.4(4) . . ? C2B Pt2 I2B 164.0(8) . . ? P2 Pt2 I2B 101.1(2) . . ? C2A Pt2 I2A 164.7(4) . . ? C2B Pt2 I2A 11.2(10) . . ? P2 Pt2 I2A 96.92(5) . . ? I2B Pt2 I2A 161.4(2) . . ? C2A Pt2 Pt1 81.4(4) . . ? C2B Pt2 Pt1 85.7(8) . . ? P2 Pt2 Pt1 170.22(5) . . ? I2B Pt2 Pt1 78.7(2) . . ? I2A Pt2 Pt1 84.27(2) . . ? O2A C2A Pt2 176(3) . . ? O2B C2B Pt2 174(3) . . ? C9 P1 C3 111.0(3) . . ? C9 P1 C15 105.1(3) . . ? C3 P1 C15 106.6(3) . . ? C9 P1 Pt1 115.7(2) . . ? C3 P1 Pt1 110.1(2) . . ? C15 P1 Pt1 107.7(2) . . ? C21 P2 C33 112.8(3) . . ? C21 P2 C27 104.7(3) . . ? C33 P2 C27 103.6(3) . . ? C21 P2 Pt2 114.7(2) . . ? C33 P2 Pt2 111.5(2) . . ? C27 P2 Pt2 108.6(2) . . ? O1 C1 Pt1 173.2(8) . . ? C8 C3 C4 110.5(6) . . ? C8 C3 P1 115.1(5) . . ? C4 C3 P1 115.0(5) . . ? C8 C3 H3 105.0 . . ? C4 C3 H3 105.0 . . ? P1 C3 H3 105.0 . . ? C5 C4 C3 110.1(6) . . ? C5 C4 H4A 109.6 . . ? C3 C4 H4A 109.6 . . ? C5 C4 H4B 109.6 . . ? C3 C4 H4B 109.6 . . ? H4A C4 H4B 108.2 . . ? C6 C5 C4 111.6(6) . . ? C6 C5 H5A 109.3 . . ? C4 C5 H5A 109.3 . . ? C6 C5 H5B 109.3 . . ? C4 C5 H5B 109.3 . . ? H5A C5 H5B 108.0 . . ? C5 C6 C7 111.0(6) . . ? C5 C6 H6A 109.4 . . ? C7 C6 H6A 109.4 . . ? C5 C6 H6B 109.4 . . ? C7 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? C6 C7 C8 111.6(6) . . ? C6 C7 H7A 109.3 . . ? C8 C7 H7A 109.3 . . ? C6 C7 H7B 109.3 . . ? C8 C7 H7B 109.3 . . ? H7A C7 H7B 108.0 . . ? C3 C8 C7 110.4(6) . . ? C3 C8 H8A 109.6 . . ? C7 C8 H8A 109.6 . . ? C3 C8 H8B 109.6 . . ? C7 C8 H8B 109.6 . . ? H8A C8 H8B 108.1 . . ? C10 C9 C14 110.9(5) . . ? C10 C9 P1 111.7(4) . . ? C14 C9 P1 117.3(5) . . ? C10 C9 H9 105.3 . . ? C14 C9 H9 105.3 . . ? P1 C9 H9 105.3 . . ? C9 C10 C11 109.5(6) . . ? C9 C10 H10A 109.8 . . ? C11 C10 H10A 109.8 . . ? C9 C10 H10B 109.8 . . ? C11 C10 H10B 109.8 . . ? H10A C10 H10B 108.2 . . ? C12 C11 C10 112.3(6) . . ? C12 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.9 . . ? C11 C12 C13 110.9(6) . . ? C11 C12 H12A 109.5 . . ? C13 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 108.0 . . ? C12 C13 C14 111.8(6) . . ? C12 C13 H13A 109.3 . . ? C14 C13 H13A 109.3 . . ? C12 C13 H13B 109.3 . . ? C14 C13 H13B 109.3 . . ? H13A C13 H13B 107.9 . . ? C13 C14 C9 109.0(6) . . ? C13 C14 H14A 109.9 . . ? C9 C14 H14A 109.9 . . ? C13 C14 H14B 109.9 . . ? C9 C14 H14B 109.9 . . ? H14A C14 H14B 108.3 . . ? C20 C15 C16 110.0(5) . . ? C20 C15 P1 109.6(5) . . ? C16 C15 P1 112.6(4) . . ? C20 C15 H15 108.2 . . ? C16 C15 H15 108.2 . . ? P1 C15 H15 108.2 . . ? C15 C16 C17 112.1(6) . . ? C15 C16 H16A 109.2 . . ? C17 C16 H16A 109.2 . . ? C15 C16 H16B 109.2 . . ? C17 C16 H16B 109.2 . . ? H16A C16 H16B 107.9 . . ? C18 C17 C16 110.7(6) . . ? C18 C17 H17A 109.5 . . ? C16 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 108.1 . . ? C17 C18 C19 110.7(7) . . ? C17 C18 H18A 109.5 . . ? C19 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 108.1 . . ? C18 C19 C20 111.3(6) . . ? C18 C19 H19A 109.4 . . ? C20 C19 H19A 109.4 . . ? C18 C19 H19B 109.4 . . ? C20 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C15 C20 C19 111.5(6) . . ? C15 C20 H20A 109.3 . . ? C19 C20 H20A 109.3 . . ? C15 C20 H20B 109.3 . . ? C19 C20 H20B 109.3 . . ? H20A C20 H20B 108.0 . . ? C22 C21 C26 110.2(6) . . ? C22 C21 P2 112.9(5) . . ? C26 C21 P2 117.1(5) . . ? C22 C21 H21 105.2 . . ? C26 C21 H21 105.2 . . ? P2 C21 H21 105.2 . . ? C21 C22 C23 109.0(7) . . ? C21 C22 H22A 109.9 . . ? C23 C22 H22A 109.9 . . ? C21 C22 H22B 109.9 . . ? C23 C22 H22B 109.9 . . ? H22A C22 H22B 108.3 . . ? C24 C23 C22 110.0(8) . . ? C24 C23 H23A 109.7 . . ? C22 C23 H23A 109.7 . . ? C24 C23 H23B 109.7 . . ? C22 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C25 C24 C23 111.6(7) . . ? C25 C24 H24A 109.3 . . ? C23 C24 H24A 109.3 . . ? C25 C24 H24B 109.3 . . ? C23 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? C24 C25 C26 111.5(8) . . ? C24 C25 H25A 109.3 . . ? C26 C25 H25A 109.3 . . ? C24 C25 H25B 109.3 . . ? C26 C25 H25B 109.3 . . ? H25A C25 H25B 108.0 . . ? C21 C26 C25 110.0(7) . . ? C21 C26 H26A 109.7 . . ? C25 C26 H26A 109.7 . . ? C21 C26 H26B 109.7 . . ? C25 C26 H26B 109.7 . . ? H26A C26 H26B 108.2 . . ? C28 C27 C32 110.7(6) . . ? C28 C27 P2 111.3(5) . . ? C32 C27 P2 111.0(5) . . ? C28 C27 H27 107.9 . . ? C32 C27 H27 107.9 . . ? P2 C27 H27 107.9 . . ? C29 C28 C27 111.1(6) . . ? C29 C28 H28A 109.4 . . ? C27 C28 H28A 109.4 . . ? C29 C28 H28B 109.4 . . ? C27 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C30 C29 C28 111.4(7) . . ? C30 C29 H29A 109.3 . . ? C28 C29 H29A 109.3 . . ? C30 C29 H29B 109.3 . . ? C28 C29 H29B 109.3 . . ? H29A C29 H29B 108.0 . . ? C29 C30 C31 110.7(6) . . ? C29 C30 H30A 109.5 . . ? C31 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C31 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C30 C31 C32 111.1(6) . . ? C30 C31 H31A 109.4 . . ? C32 C31 H31A 109.4 . . ? C30 C31 H31B 109.4 . . ? C32 C31 H31B 109.4 . . ? H31A C31 H31B 108.0 . . ? C31 C32 C27 112.2(6) . . ? C31 C32 H32A 109.2 . . ? C27 C32 H32A 109.2 . . ? C31 C32 H32B 109.2 . . ? C27 C32 H32B 109.2 . . ? H32A C32 H32B 107.9 . . ? C38 C33 C34 109.7(6) . . ? C38 C33 P2 112.6(5) . . ? C34 C33 P2 117.8(5) . . ? C38 C33 H33 105.2 . . ? C34 C33 H33 105.2 . . ? P2 C33 H33 105.2 . . ? C35 C34 C33 110.8(7) . . ? C35 C34 H34A 109.5 . . ? C33 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 108.1 . . ? C34 C35 C36 111.3(8) . . ? C34 C35 H35A 109.4 . . ? C36 C35 H35A 109.4 . . ? C34 C35 H35B 109.4 . . ? C36 C35 H35B 109.4 . . ? H35A C35 H35B 108.0 . . ? C37 C36 C35 111.6(7) . . ? C37 C36 H36A 109.3 . . ? C35 C36 H36A 109.3 . . ? C37 C36 H36B 109.3 . . ? C35 C36 H36B 109.3 . . ? H36A C36 H36B 108.0 . . ? C36 C37 C38 111.7(7) . . ? C36 C37 H37A 109.3 . . ? C38 C37 H37A 109.3 . . ? C36 C37 H37B 109.3 . . ? C38 C37 H37B 109.3 . . ? H37A C37 H37B 107.9 . . ? C33 C38 C37 109.9(7) . . ? C33 C38 H38A 109.7 . . ? C37 C38 H38A 109.7 . . ? C33 C38 H38B 109.7 . . ? C37 C38 H38B 109.7 . . ? H38A C38 H38B 108.2 . . ? C40 C39 C44 116.1(10) . . ? C40 C39 C45 122.1(12) . . ? C44 C39 C45 121.8(11) . . ? C41 C40 C39 121.2(11) . . ? C41 C40 H40 119.4 . . ? C39 C40 H40 119.4 . . ? C42 C41 C40 122.8(12) . . ? C42 C41 H41 118.6 . . ? C40 C41 H41 118.6 . . ? C41 C42 C43 118.3(12) . . ? C41 C42 H42 120.8 . . ? C43 C42 H42 120.8 . . ? C42 C43 C44 122.2(11) . . ? C42 C43 H43 118.9 . . ? C44 C43 H43 118.9 . . ? C43 C44 C39 119.5(10) . . ? C43 C44 H44 120.3 . . ? C39 C44 H44 120.3 . . ? C39 C45 H45A 109.5 . . ? C39 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C39 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 C51 121.0(15) . . ? C47 C46 C52 120.4(14) . . ? C51 C46 C52 118.6(15) . . ? C48 C47 C46 122.2(14) . . ? C48 C47 H47 118.9 . . ? C46 C47 H47 118.9 . . ? C47 C48 C49 115.4(17) . . ? C47 C48 H48 122.3 . . ? C49 C48 H48 122.3 . . ? C50 C49 C48 116.2(18) . . ? C50 C49 H49 121.9 . . ? C48 C49 H49 121.9 . . ? C51 C50 C49 129(2) . . ? C51 C50 H50 115.3 . . ? C49 C50 H50 115.3 . . ? C50 C51 C46 115.0(18) . . ? C50 C51 H51 122.5 . . ? C46 C51 H51 122.5 . . ? C46 C52 H52A 109.5 . . ? C46 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C46 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 C58 116.1(13) . . ? C54 C53 C59 129(2) . . ? C58 C53 C59 115(2) . . ? C55 C54 C53 118.7(15) . . ? C55 C54 H54A 120.7 . . ? C53 C54 H54A 120.7 . . ? C56 C55 C54 121.8(14) . . ? C56 C55 H55A 119.1 . . ? C54 C55 H55A 119.1 . . ? C55 C56 C57 122.8(15) . . ? C55 C56 H56A 118.6 . . ? C57 C56 H56A 118.6 . . ? C56 C57 C58 116.8(18) . . ? C56 C57 H57A 121.6 . . ? C58 C57 H57A 121.6 . . ? C57 C58 C53 123.8(16) . . ? C57 C58 H58A 118.1 . . ? C53 C58 H58A 118.1 . . ? C53 C59 H59A 109.5 . . ? C53 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C53 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C62 C60 C63 86(4) 2_644 2_644 ? C62 C60 C64 156(4) 2_644 2_644 ? C63 C60 C64 73(3) 2_644 2_644 ? C62 C60 C61 46(3) 2_644 2_644 ? C63 C60 C61 132(4) 2_644 2_644 ? C64 C60 C61 154(3) 2_644 2_644 ? C62 C60 C61 151(4) 2_644 . ? C63 C60 C61 121(3) 2_644 . ? C64 C60 C61 48.1(19) 2_644 . ? C61 C60 C61 106(3) 2_644 . ? C62 C60 C60 103(4) 2_644 2_644 ? C63 C60 C60 168(4) 2_644 2_644 ? C64 C60 C60 97(3) 2_644 2_644 ? C61 C60 C60 57(2) 2_644 2_644 ? C61 C60 C60 49.3(19) . 2_644 ? C62 C61 C64 177(4) . 2_644 ? C62 C61 C60 46(2) . 2_644 ? C64 C61 C60 132(3) 2_644 2_644 ? C62 C61 C60 119(3) . . ? C64 C61 C60 59(2) 2_644 . ? C60 C61 C60 74(3) 2_644 . ? C60 C62 C61 88(4) 2_644 . ? C60 C62 C63 51(3) 2_644 . ? C61 C62 C63 139(4) . . ? C60 C63 C62 43(2) 2_644 . ? C60 C63 C64 61(3) 2_644 . ? C62 C63 C64 104(3) . . ? C61 C64 C60 73(2) 2_644 2_644 ? C61 C64 C63 118(3) 2_644 . ? C60 C64 C63 45.8(18) 2_644 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 Pt2 C2A 98.5(5) . . . . ? P1 Pt1 Pt2 C2A 31.2(12) . . . . ? I1 Pt1 Pt2 C2A -81.9(4) . . . . ? C1 Pt1 Pt2 C2B -87.3(10) . . . . ? P1 Pt1 Pt2 C2B -154.5(15) . . . . ? I1 Pt1 Pt2 C2B 92.4(10) . . . . ? C1 Pt1 Pt2 P2 -173.7(4) . . . . ? P1 Pt1 Pt2 P2 119.0(11) . . . . ? I1 Pt1 Pt2 P2 5.9(3) . . . . ? C1 Pt1 Pt2 I2B 96.4(4) . . . . ? P1 Pt1 Pt2 I2B 29.1(11) . . . . ? I1 Pt1 Pt2 I2B -84.0(3) . . . . ? C1 Pt1 Pt2 I2A -76.2(3) . . . . ? P1 Pt1 Pt2 I2A -143.4(11) . . . . ? I1 Pt1 Pt2 I2A 103.48(3) . . . . ? C2B Pt2 C2A O2A -135(27) . . . . ? P2 Pt2 C2A O2A 79(27) . . . . ? I2B Pt2 C2A O2A -74(27) . . . . ? I2A Pt2 C2A O2A -91(27) . . . . ? Pt1 Pt2 C2A O2A -111(27) . . . . ? C2A Pt2 C2B O2B -148(33) . . . . ? P2 Pt2 C2B O2B -2(35) . . . . ? I2B Pt2 C2B O2B -159(33) . . . . ? I2A Pt2 C2B O2B 106(36) . . . . ? Pt1 Pt2 C2B O2B -172(35) . . . . ? C1 Pt1 P1 C9 166.5(4) . . . . ? I1 Pt1 P1 C9 -13.7(2) . . . . ? Pt2 Pt1 P1 C9 -126.5(11) . . . . ? C1 Pt1 P1 C3 39.6(3) . . . . ? I1 Pt1 P1 C3 -140.5(2) . . . . ? Pt2 Pt1 P1 C3 106.6(11) . . . . ? C1 Pt1 P1 C15 -76.3(3) . . . . ? I1 Pt1 P1 C15 103.5(2) . . . . ? Pt2 Pt1 P1 C15 -9.3(12) . . . . ? C2A Pt2 P2 C21 -149.4(5) . . . . ? C2B Pt2 P2 C21 38.5(10) . . . . ? I2B Pt2 P2 C21 -147.8(4) . . . . ? I2A Pt2 P2 C21 27.8(2) . . . . ? Pt1 Pt2 P2 C21 124.3(3) . . . . ? C2A Pt2 P2 C33 -19.6(5) . . . . ? C2B Pt2 P2 C33 168.3(10) . . . . ? I2B Pt2 P2 C33 -18.0(4) . . . . ? I2A Pt2 P2 C33 157.6(3) . . . . ? Pt1 Pt2 P2 C33 -106.0(3) . . . . ? C2A Pt2 P2 C27 93.9(5) . . . . ? C2B Pt2 P2 C27 -78.2(10) . . . . ? I2B Pt2 P2 C27 95.5(4) . . . . ? I2A Pt2 P2 C27 -88.9(2) . . . . ? Pt1 Pt2 P2 C27 7.5(4) . . . . ? P1 Pt1 C1 O1 -59(7) . . . . ? I1 Pt1 C1 O1 121(6) . . . . ? Pt2 Pt1 C1 O1 123(7) . . . . ? C9 P1 C3 C8 47.8(6) . . . . ? C15 P1 C3 C8 -66.1(6) . . . . ? Pt1 P1 C3 C8 177.3(4) . . . . ? C9 P1 C3 C4 -82.3(5) . . . . ? C15 P1 C3 C4 163.7(5) . . . . ? Pt1 P1 C3 C4 47.2(5) . . . . ? C8 C3 C4 C5 58.0(8) . . . . ? P1 C3 C4 C5 -169.6(5) . . . . ? C3 C4 C5 C6 -57.3(8) . . . . ? C4 C5 C6 C7 55.5(9) . . . . ? C5 C6 C7 C8 -54.7(9) . . . . ? C4 C3 C8 C7 -57.3(8) . . . . ? P1 C3 C8 C7 170.4(5) . . . . ? C6 C7 C8 C3 55.7(8) . . . . ? C3 P1 C9 C10 57.2(5) . . . . ? C15 P1 C9 C10 172.1(5) . . . . ? Pt1 P1 C9 C10 -69.3(5) . . . . ? C3 P1 C9 C14 -72.5(6) . . . . ? C15 P1 C9 C14 42.4(6) . . . . ? Pt1 P1 C9 C14 161.1(4) . . . . ? C14 C9 C10 C11 -58.0(8) . . . . ? P1 C9 C10 C11 169.1(5) . . . . ? C9 C10 C11 C12 56.2(9) . . . . ? C10 C11 C12 C13 -55.0(9) . . . . ? C11 C12 C13 C14 55.5(9) . . . . ? C12 C13 C14 C9 -57.0(8) . . . . ? C10 C9 C14 C13 58.5(8) . . . . ? P1 C9 C14 C13 -171.4(5) . . . . ? C9 P1 C15 C20 59.5(5) . . . . ? C3 P1 C15 C20 177.4(4) . . . . ? Pt1 P1 C15 C20 -64.4(5) . . . . ? C9 P1 C15 C16 -177.8(5) . . . . ? C3 P1 C15 C16 -59.9(6) . . . . ? Pt1 P1 C15 C16 58.3(5) . . . . ? C20 C15 C16 C17 -54.5(8) . . . . ? P1 C15 C16 C17 -177.0(5) . . . . ? C15 C16 C17 C18 55.9(9) . . . . ? C16 C17 C18 C19 -56.4(9) . . . . ? C17 C18 C19 C20 57.3(9) . . . . ? C16 C15 C20 C19 54.8(8) . . . . ? P1 C15 C20 C19 179.0(5) . . . . ? C18 C19 C20 C15 -56.8(9) . . . . ? C33 P2 C21 C22 -71.6(6) . . . . ? C27 P2 C21 C22 176.5(6) . . . . ? Pt2 P2 C21 C22 57.5(6) . . . . ? C33 P2 C21 C26 57.9(7) . . . . ? C27 P2 C21 C26 -54.0(7) . . . . ? Pt2 P2 C21 C26 -172.9(5) . . . . ? C26 C21 C22 C23 59.8(10) . . . . ? P2 C21 C22 C23 -167.2(6) . . . . ? C21 C22 C23 C24 -58.1(10) . . . . ? C22 C23 C24 C25 56.7(11) . . . . ? C23 C24 C25 C26 -55.9(11) . . . . ? C22 C21 C26 C25 -58.8(10) . . . . ? P2 C21 C26 C25 170.4(6) . . . . ? C24 C25 C26 C21 56.6(10) . . . . ? C21 P2 C27 C28 -59.0(6) . . . . ? C33 P2 C27 C28 -177.4(5) . . . . ? Pt2 P2 C27 C28 64.0(5) . . . . ? C21 P2 C27 C32 177.1(5) . . . . ? C33 P2 C27 C32 58.7(5) . . . . ? Pt2 P2 C27 C32 -59.9(5) . . . . ? C32 C27 C28 C29 -52.6(8) . . . . ? P2 C27 C28 C29 -176.6(5) . . . . ? C27 C28 C29 C30 56.6(9) . . . . ? C28 C29 C30 C31 -58.6(9) . . . . ? C29 C30 C31 C32 57.5(10) . . . . ? C30 C31 C32 C27 -54.7(9) . . . . ? C28 C27 C32 C31 52.3(8) . . . . ? P2 C27 C32 C31 176.5(5) . . . . ? C21 P2 C33 C38 66.8(6) . . . . ? C27 P2 C33 C38 179.4(5) . . . . ? Pt2 P2 C33 C38 -64.0(5) . . . . ? C21 P2 C33 C34 -62.4(7) . . . . ? C27 P2 C33 C34 50.2(7) . . . . ? Pt2 P2 C33 C34 166.8(6) . . . . ? C38 C33 C34 C35 58.6(10) . . . . ? P2 C33 C34 C35 -170.9(6) . . . . ? C33 C34 C35 C36 -57.2(11) . . . . ? C34 C35 C36 C37 55.4(11) . . . . ? C35 C36 C37 C38 -54.6(11) . . . . ? C34 C33 C38 C37 -57.0(9) . . . . ? P2 C33 C38 C37 169.8(6) . . . . ? C36 C37 C38 C33 55.9(10) . . . . ? C44 C39 C40 C41 -0.2(14) . . . . ? C45 C39 C40 C41 -179.9(10) . . . . ? C39 C40 C41 C42 -0.5(17) . . . . ? C40 C41 C42 C43 1.1(18) . . . . ? C41 C42 C43 C44 -1.0(17) . . . . ? C42 C43 C44 C39 0.3(15) . . . . ? C40 C39 C44 C43 0.3(13) . . . . ? C45 C39 C44 C43 -180.0(10) . . . . ? C51 C46 C47 C48 5(2) . . . . ? C52 C46 C47 C48 -177.1(15) . . . . ? C46 C47 C48 C49 0(2) . . . . ? C47 C48 C49 C50 -7(3) . . . . ? C48 C49 C50 C51 10(4) . . . . ? C49 C50 C51 C46 -5(3) . . . . ? C47 C46 C51 C50 -3(2) . . . . ? C52 C46 C51 C50 178.8(15) . . . . ? C58 C53 C54 C55 0.4(19) . . . . ? C59 C53 C54 C55 175.9(17) . . . . ? C53 C54 C55 C56 0.6(19) . . . . ? C54 C55 C56 C57 -1(2) . . . . ? C55 C56 C57 C58 0.9(19) . . . . ? C56 C57 C58 C53 0(2) . . . . ? C54 C53 C58 C57 -1(2) . . . . ? C59 C53 C58 C57 -176.9(16) . . . . ? C62 C60 C61 C62 26(11) 2_644 . . . ? C63 C60 C61 C62 -180(4) 2_644 . . . ? C64 C60 C61 C62 -177(4) 2_644 . . . ? C61 C60 C61 C62 9(4) 2_644 . . . ? C60 C60 C61 C62 9(4) 2_644 . . . ? C62 C60 C61 C64 -157(9) 2_644 . . 2_644 ? C63 C60 C61 C64 -3(3) 2_644 . . 2_644 ? C61 C60 C61 C64 -174(3) 2_644 . . 2_644 ? C60 C60 C61 C64 -174(3) 2_644 . . 2_644 ? C62 C60 C61 C60 17(7) 2_644 . . 2_644 ? C63 C60 C61 C60 171(5) 2_644 . . 2_644 ? C64 C60 C61 C60 174(3) 2_644 . . 2_644 ? C61 C60 C61 C60 0.000(6) 2_644 . . 2_644 ? C64 C61 C62 C60 -63(63) 2_644 . . 2_644 ? C60 C61 C62 C60 -12(5) . . . 2_644 ? C64 C61 C62 C63 -64(64) 2_644 . . . ? C60 C61 C62 C63 -1(4) 2_644 . . . ? C60 C61 C62 C63 -13(7) . . . . ? C61 C62 C63 C60 1(5) . . . 2_644 ? C60 C62 C63 C64 9(4) 2_644 . . . ? C61 C62 C63 C64 10(6) . . . . ? C60 C63 C64 C61 3(3) 2_644 . . 2_644 ? C62 C63 C64 C61 -4(4) . . . 2_644 ? C62 C63 C64 C60 -7(3) . . . 2_644 ? _diffrn_measured_fraction_theta_max 0.939 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.939 _refine_diff_density_max 1.443 _refine_diff_density_min -1.835 _refine_diff_density_rms 0.173 data_roulet13 _database_code_depnum_ccdc_archive 'CCDC 246665' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H66 I4 P2 Pt2, 2(C H2 Cl2)' _chemical_formula_sum 'C38 H70 Cl4 I4 P2 Pt2' _chemical_formula_weight 1628.46 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' 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 10.040(3) _cell_length_b 10.192(3) _cell_length_c 13.542(3) _cell_angle_alpha 86.73(2) _cell_angle_beta 74.46(3) _cell_angle_gamma 63.32(3) _cell_volume 1189.7(6) _cell_formula_units_Z 1 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 2467 _cell_measurement_theta_min 2.4267 _cell_measurement_theta_max 20.9291 _exptl_crystal_description irregular _exptl_crystal_colour orange _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.273 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 764 _exptl_absorpt_coefficient_mu 8.786 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(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 'Oxford Diffraction KM4/Sapphire CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7030 _diffrn_reflns_av_R_equivalents 0.0899 _diffrn_reflns_av_sigmaI/netI 0.0872 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.92 _diffrn_reflns_theta_max 25.03 _reflns_number_total 3693 _reflns_number_gt 2849 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction CrysAlis RED' _computing_data_reduction 'Oxford Diffraction CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.1591P)^2^+69.2089P] 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 3693 _refine_ls_number_parameters 116 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1195 _refine_ls_R_factor_gt 0.1024 _refine_ls_wR_factor_ref 0.2838 _refine_ls_wR_factor_gt 0.2606 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _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 -0.09208(10) 0.19139(10) 0.08090(6) 0.0227(4) Uani 1 1 d . . . I1 I 0.13638(17) -0.06987(17) 0.06924(11) 0.0251(4) Uani 1 1 d . . . I2 I -0.3241(2) 0.42996(19) 0.05585(14) 0.0373(5) Uani 1 1 d . . . P1 P -0.0588(6) 0.2869(6) 0.2194(4) 0.0162(11) Uiso 1 1 d . . . C1 C -0.151(2) 0.491(2) 0.2281(16) 0.019(4) Uiso 1 1 d . . . H1 H -0.2588 0.5256 0.2231 0.023 Uiso 1 1 calc R . . C2 C -0.074(3) 0.549(3) 0.145(2) 0.036(6) Uiso 1 1 d . . . H2A H -0.0618 0.5041 0.0781 0.043 Uiso 1 1 calc R . . H2B H 0.0303 0.5260 0.1509 0.043 Uiso 1 1 calc R . . C3 C -0.169(3) 0.713(3) 0.1490(19) 0.031(5) Uiso 1 1 d . . . H3A H -0.2729 0.7364 0.1419 0.037 Uiso 1 1 calc R . . H3B H -0.1184 0.7543 0.0917 0.037 Uiso 1 1 calc R . . C4 C -0.185(3) 0.781(3) 0.2512(19) 0.033(6) Uiso 1 1 d . . . H4A H -0.0807 0.7592 0.2565 0.039 Uiso 1 1 calc R . . H4B H -0.2454 0.8892 0.2531 0.039 Uiso 1 1 calc R . . C5 C -0.263(3) 0.724(3) 0.342(2) 0.037(6) Uiso 1 1 d . . . H5A H -0.3695 0.7490 0.3397 0.044 Uiso 1 1 calc R . . H5B H -0.2689 0.7689 0.4069 0.044 Uiso 1 1 calc R . . C6 C -0.163(3) 0.554(3) 0.334(2) 0.035(6) Uiso 1 1 d . . . H6A H -0.0580 0.5299 0.3398 0.042 Uiso 1 1 calc R . . H6B H -0.2113 0.5100 0.3904 0.042 Uiso 1 1 calc R . . C7 C -0.161(2) 0.236(2) 0.3384(15) 0.017(4) Uiso 1 1 d . . . H7 H -0.1451 0.2766 0.3975 0.021 Uiso 1 1 calc R . . C8 C -0.334(3) 0.305(3) 0.3509(17) 0.023(5) Uiso 1 1 d . . . H8A H -0.3542 0.2680 0.2933 0.027 Uiso 1 1 calc R . . H8B H -0.3758 0.4131 0.3500 0.027 Uiso 1 1 calc R . . C9 C -0.412(3) 0.265(3) 0.4527(19) 0.031(5) Uiso 1 1 d . . . H9A H -0.4021 0.3138 0.5094 0.038 Uiso 1 1 calc R . . H9B H -0.5238 0.3049 0.4581 0.038 Uiso 1 1 calc R . . C10 C -0.351(3) 0.108(3) 0.4672(19) 0.032(5) Uiso 1 1 d . . . H10A H -0.3775 0.0599 0.4189 0.039 Uiso 1 1 calc R . . H10B H -0.3997 0.0931 0.5381 0.039 Uiso 1 1 calc R . . C11 C -0.178(3) 0.038(3) 0.449(2) 0.035(6) Uiso 1 1 d . . . H11A H -0.1527 0.0751 0.5038 0.042 Uiso 1 1 calc R . . H11B H -0.1373 -0.0698 0.4515 0.042 Uiso 1 1 calc R . . C12 C -0.099(3) 0.071(3) 0.3461(18) 0.029(5) Uiso 1 1 d . . . H12A H -0.1165 0.0279 0.2904 0.034 Uiso 1 1 calc R . . H12B H 0.0143 0.0265 0.3378 0.034 Uiso 1 1 calc R . . C13 C 0.145(3) 0.202(3) 0.2158(18) 0.030(5) Uiso 1 1 d . . . H13 H 0.1783 0.0937 0.2155 0.036 Uiso 1 1 calc R . . C14 C 0.180(3) 0.240(3) 0.310(2) 0.039(6) Uiso 1 1 d . . . H14A H 0.1489 0.3469 0.3153 0.047 Uiso 1 1 calc R . . H14B H 0.1194 0.2164 0.3725 0.047 Uiso 1 1 calc R . . C15 C 0.348(3) 0.156(3) 0.302(2) 0.036(6) Uiso 1 1 d . . . H15A H 0.3729 0.0503 0.3072 0.043 Uiso 1 1 calc R . . H15B H 0.3673 0.1876 0.3623 0.043 Uiso 1 1 calc R . . C16 C 0.457(3) 0.169(3) 0.208(2) 0.040(6) Uiso 1 1 d . . . H16A H 0.5649 0.1021 0.2080 0.048 Uiso 1 1 calc R . . H16B H 0.4442 0.2711 0.2058 0.048 Uiso 1 1 calc R . . C17 C 0.423(3) 0.129(3) 0.114(2) 0.043(7) Uiso 1 1 d . . . H17A H 0.4486 0.0236 0.1121 0.051 Uiso 1 1 calc R . . H17B H 0.4889 0.1464 0.0514 0.051 Uiso 1 1 calc R . . C18 C 0.250(3) 0.223(3) 0.117(2) 0.034(6) Uiso 1 1 d . . . H18A H 0.2256 0.3281 0.1135 0.041 Uiso 1 1 calc R . . H18B H 0.2295 0.1922 0.0565 0.041 Uiso 1 1 calc R . . Cl1 Cl 0.3672(9) 0.7583(8) 0.2707(5) 0.0448(16) Uiso 1 1 d . . . Cl2 Cl 0.1923(10) 0.6050(10) 0.3811(6) 0.057(2) Uiso 1 1 d . . . C19 C 0.291(4) 0.636(4) 0.263(3) 0.062(9) Uiso 1 1 d . . . H19A H 0.2199 0.6759 0.2186 0.074 Uiso 1 1 calc R . . H19B H 0.3771 0.5411 0.2294 0.074 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0246(6) 0.0244(6) 0.0226(5) 0.0020(3) -0.0063(4) -0.0142(4) I1 0.0243(8) 0.0281(9) 0.0235(8) -0.0012(6) -0.0096(6) -0.0102(7) I2 0.0395(10) 0.0331(10) 0.0413(10) 0.0009(7) -0.0144(8) -0.0160(8) _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 2.327(5) . ? Pt1 I2 2.588(2) . ? Pt1 I1 2.597(2) . ? Pt1 I1 2.6707(17) 2 ? I1 Pt1 2.6707(17) 2 ? P1 C13 1.82(3) . ? P1 C7 1.85(2) . ? P1 C1 1.85(2) . ? C1 C2 1.45(3) . ? C1 C6 1.56(3) . ? C1 H1 1.0000 . ? C2 C3 1.50(4) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.52(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.50(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.56(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C12 1.51(3) . ? C7 C8 1.51(3) . ? C7 H7 1.0000 . ? C8 C9 1.53(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.46(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.51(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.51(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.52(4) . ? C13 C18 1.53(3) . ? C13 H13 1.0000 . ? C14 C15 1.48(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.49(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.51(4) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.56(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? Cl1 C19 1.75(4) . ? Cl2 C19 1.74(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pt1 I2 96.30(15) . . ? P1 Pt1 I1 96.40(15) . . ? I2 Pt1 I1 167.24(6) . . ? P1 Pt1 I1 176.05(13) . 2 ? I2 Pt1 I1 85.22(6) . 2 ? I1 Pt1 I1 82.17(6) . 2 ? Pt1 I1 Pt1 97.83(6) . 2 ? C13 P1 C7 107.1(11) . . ? C13 P1 C1 113.7(11) . . ? C7 P1 C1 105.7(9) . . ? C13 P1 Pt1 110.0(8) . . ? C7 P1 Pt1 107.8(7) . . ? C1 P1 Pt1 112.1(7) . . ? C2 C1 C6 110.8(19) . . ? C2 C1 P1 112.9(16) . . ? C6 C1 P1 111.4(16) . . ? C2 C1 H1 107.2 . . ? C6 C1 H1 107.2 . . ? P1 C1 H1 107.2 . . ? C1 C2 C3 109(2) . . ? C1 C2 H2A 109.9 . . ? C3 C2 H2A 109.9 . . ? C1 C2 H2B 109.9 . . ? C3 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? C2 C3 C4 109(2) . . ? C2 C3 H3A 109.9 . . ? C4 C3 H3A 109.9 . . ? C2 C3 H3B 109.9 . . ? C4 C3 H3B 109.9 . . ? H3A C3 H3B 108.3 . . ? C5 C4 C3 113(2) . . ? C5 C4 H4A 109.1 . . ? C3 C4 H4A 109.1 . . ? C5 C4 H4B 109.1 . . ? C3 C4 H4B 109.1 . . ? H4A C4 H4B 107.8 . . ? C4 C5 C6 107(2) . . ? C4 C5 H5A 110.4 . . ? C6 C5 H5A 110.4 . . ? C4 C5 H5B 110.4 . . ? C6 C5 H5B 110.4 . . ? H5A C5 H5B 108.6 . . ? C1 C6 C5 108(2) . . ? C1 C6 H6A 110.1 . . ? C5 C6 H6A 110.1 . . ? C1 C6 H6B 110.1 . . ? C5 C6 H6B 110.1 . . ? H6A C6 H6B 108.4 . . ? C12 C7 C8 109.6(18) . . ? C12 C7 P1 113.4(14) . . ? C8 C7 P1 111.7(15) . . ? C12 C7 H7 107.3 . . ? C8 C7 H7 107.3 . . ? P1 C7 H7 107.3 . . ? C7 C8 C9 109(2) . . ? C7 C8 H8A 109.8 . . ? C9 C8 H8A 109.8 . . ? C7 C8 H8B 109.8 . . ? C9 C8 H8B 109.8 . . ? H8A C8 H8B 108.3 . . ? C10 C9 C8 115(2) . . ? C10 C9 H9A 108.5 . . ? C8 C9 H9A 108.5 . . ? C10 C9 H9B 108.5 . . ? C8 C9 H9B 108.5 . . ? H9A C9 H9B 107.5 . . ? C9 C10 C11 110(2) . . ? C9 C10 H10A 109.6 . . ? C11 C10 H10A 109.6 . . ? C9 C10 H10B 109.6 . . ? C11 C10 H10B 109.6 . . ? H10A C10 H10B 108.1 . . ? C12 C11 C10 112(2) . . ? C12 C11 H11A 109.2 . . ? C10 C11 H11A 109.2 . . ? C12 C11 H11B 109.2 . . ? C10 C11 H11B 109.2 . . ? H11A C11 H11B 107.9 . . ? C11 C12 C7 110(2) . . ? C11 C12 H12A 109.6 . . ? C7 C12 H12A 109.6 . . ? C11 C12 H12B 109.6 . . ? C7 C12 H12B 109.6 . . ? H12A C12 H12B 108.1 . . ? C14 C13 C18 111(2) . . ? C14 C13 P1 115.0(18) . . ? C18 C13 P1 113.9(18) . . ? C14 C13 H13 105.4 . . ? C18 C13 H13 105.4 . . ? P1 C13 H13 105.4 . . ? C15 C14 C13 110(2) . . ? C15 C14 H14A 109.6 . . ? C13 C14 H14A 109.6 . . ? C15 C14 H14B 109.6 . . ? C13 C14 H14B 109.6 . . ? H14A C14 H14B 108.1 . . ? C14 C15 C16 117(2) . . ? C14 C15 H15A 108.1 . . ? C16 C15 H15A 108.1 . . ? C14 C15 H15B 108.1 . . ? C16 C15 H15B 108.1 . . ? H15A C15 H15B 107.3 . . ? C15 C16 C17 109(2) . . ? C15 C16 H16A 109.9 . . ? C17 C16 H16A 109.9 . . ? C15 C16 H16B 109.9 . . ? C17 C16 H16B 109.9 . . ? H16A C16 H16B 108.3 . . ? C16 C17 C18 111(2) . . ? C16 C17 H17A 109.4 . . ? C18 C17 H17A 109.4 . . ? C16 C17 H17B 109.4 . . ? C18 C17 H17B 109.4 . . ? H17A C17 H17B 108.0 . . ? C13 C18 C17 110(2) . . ? C13 C18 H18A 109.6 . . ? C17 C18 H18A 109.6 . . ? C13 C18 H18B 109.6 . . ? C17 C18 H18B 109.6 . . ? H18A C18 H18B 108.1 . . ? Cl2 C19 Cl1 114(2) . . ? Cl2 C19 H19A 108.7 . . ? Cl1 C19 H19A 108.7 . . ? Cl2 C19 H19B 108.7 . . ? Cl1 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Pt1 I1 Pt1 176.29(13) . . . 2 ? I2 Pt1 I1 Pt1 -9.0(3) . . . 2 ? I1 Pt1 I1 Pt1 0.0 2 . . 2 ? I2 Pt1 P1 C13 -147.0(9) . . . . ? I1 Pt1 P1 C13 31.8(9) . . . . ? I1 Pt1 P1 C13 100(2) 2 . . . ? I2 Pt1 P1 C7 96.5(7) . . . . ? I1 Pt1 P1 C7 -84.7(7) . . . . ? I1 Pt1 P1 C7 -16(2) 2 . . . ? I2 Pt1 P1 C1 -19.4(7) . . . . ? I1 Pt1 P1 C1 159.4(7) . . . . ? I1 Pt1 P1 C1 -132(2) 2 . . . ? C13 P1 C1 C2 57(2) . . . . ? C7 P1 C1 C2 174.4(17) . . . . ? Pt1 P1 C1 C2 -68.4(18) . . . . ? C13 P1 C1 C6 -68.1(18) . . . . ? C7 P1 C1 C6 49.1(17) . . . . ? Pt1 P1 C1 C6 166.3(13) . . . . ? C6 C1 C2 C3 -63(3) . . . . ? P1 C1 C2 C3 171.5(17) . . . . ? C1 C2 C3 C4 60(3) . . . . ? C2 C3 C4 C5 -60(3) . . . . ? C3 C4 C5 C6 59(3) . . . . ? C2 C1 C6 C5 62(3) . . . . ? P1 C1 C6 C5 -171.4(16) . . . . ? C4 C5 C6 C1 -57(3) . . . . ? C13 P1 C7 C12 -57.2(19) . . . . ? C1 P1 C7 C12 -178.8(16) . . . . ? Pt1 P1 C7 C12 61.2(17) . . . . ? C13 P1 C7 C8 178.4(15) . . . . ? C1 P1 C7 C8 56.8(17) . . . . ? Pt1 P1 C7 C8 -63.2(15) . . . . ? C12 C7 C8 C9 56(2) . . . . ? P1 C7 C8 C9 -177.4(15) . . . . ? C7 C8 C9 C10 -55(3) . . . . ? C8 C9 C10 C11 52(3) . . . . ? C9 C10 C11 C12 -53(3) . . . . ? C10 C11 C12 C7 58(3) . . . . ? C8 C7 C12 C11 -59(3) . . . . ? P1 C7 C12 C11 175.1(17) . . . . ? C7 P1 C13 C14 -55(2) . . . . ? C1 P1 C13 C14 61(2) . . . . ? Pt1 P1 C13 C14 -172.2(17) . . . . ? C7 P1 C13 C18 175.3(17) . . . . ? C1 P1 C13 C18 -68.3(19) . . . . ? Pt1 P1 C13 C18 58.3(19) . . . . ? C18 C13 C14 C15 -54(3) . . . . ? P1 C13 C14 C15 175.5(18) . . . . ? C13 C14 C15 C16 55(3) . . . . ? C14 C15 C16 C17 -55(3) . . . . ? C15 C16 C17 C18 54(3) . . . . ? C14 C13 C18 C17 56(3) . . . . ? P1 C13 C18 C17 -172.3(18) . . . . ? C16 C17 C18 C13 -57(3) . . . . ? _diffrn_measured_fraction_theta_max 0.878 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.878 _refine_diff_density_max 11.930 _refine_diff_density_min -5.112 _refine_diff_density_rms 0.558 data_roulet27 _database_code_depnum_ccdc_archive 'CCDC 246666' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H66 Cl2 I2 O2 P2 Pt2 Sn, 2(C H2 Cl2)' _chemical_formula_sum 'C40 H70 Cl6 I2 O2 P2 Pt2 Sn' _chemical_formula_weight 1620.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 11.857(5) _cell_length_b 13.136(10) _cell_length_c 18.235(6) _cell_angle_alpha 86.04(4) _cell_angle_beta 81.16(3) _cell_angle_gamma 75.72(5) _cell_volume 2718(3) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 1083 _cell_measurement_theta_min 1.58715 _cell_measurement_theta_max 16.0424 _exptl_crystal_description irregular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.980 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1540 _exptl_absorpt_coefficient_mu 7.109 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.2680 _exptl_absorpt_correction_T_max 0.5268 _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'marresearch mar345 IPDS' _diffrn_measurement_method '60 images with deltaphi = 3 deg. and exp. time = 180 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17683 _diffrn_reflns_av_R_equivalents 0.1053 _diffrn_reflns_av_sigmaI/netI 0.1216 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 25.03 _reflns_number_total 9006 _reflns_number_gt 4670 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marresearch mar345' _computing_cell_refinement 'Oxford Diffraction, CrysAlis RED' _computing_data_reduction 'Oxford Diffraction, CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9006 _refine_ls_number_parameters 496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1579 _refine_ls_R_factor_gt 0.1260 _refine_ls_wR_factor_ref 0.3586 _refine_ls_wR_factor_gt 0.3244 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.000 _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 0.07014(8) 0.09696(9) 0.32834(5) 0.0735(4) Uani 1 1 d . . . Pt2 Pt 0.37953(8) 0.09991(9) 0.16661(5) 0.0748(4) Uani 1 1 d . . . I1 I 0.23303(15) 0.15722(17) 0.38515(10) 0.0841(5) Uani 1 1 d . . . I2 I 0.18248(16) 0.16391(18) 0.10898(10) 0.0867(6) Uani 1 1 d . . . Sn1 Sn 0.25674(15) -0.01714(16) 0.24970(9) 0.0758(5) Uani 1 1 d . . . Cl1 Cl 0.3688(6) -0.1496(7) 0.3289(4) 0.092(2) Uani 1 1 d . . . Cl2 Cl 0.2157(7) -0.1496(7) 0.1740(4) 0.095(2) Uani 1 1 d . . . P1 P -0.0894(6) 0.2204(6) 0.3911(4) 0.0733(16) Uani 1 1 d . . . P2 P 0.4742(6) 0.2242(6) 0.0985(4) 0.0759(17) Uani 1 1 d . . . O1 O -0.0803(17) 0.019(2) 0.2447(11) 0.105(7) Uani 1 1 d . . . O2 O 0.5756(18) 0.0092(19) 0.2532(12) 0.098(6) Uani 1 1 d . . . C1 C -0.016(2) 0.045(2) 0.2780(12) 0.070(6) Uani 1 1 d . . . C2 C 0.501(2) 0.040(2) 0.2179(15) 0.076(6) Uani 1 1 d . . . C3 C -0.1191(17) 0.339(3) 0.3298(15) 0.092(10) Uani 1 1 d . . . H3 H -0.1850 0.3905 0.3585 0.111 Uiso 1 1 calc R . . C4 C -0.164(3) 0.324(2) 0.2588(14) 0.081(7) Uani 1 1 d . . . H4A H -0.2356 0.2969 0.2713 0.097 Uiso 1 1 calc R . . H4B H -0.1037 0.2713 0.2287 0.097 Uiso 1 1 calc R . . C5 C -0.192(3) 0.427(3) 0.2136(19) 0.093(8) Uani 1 1 d . . . H5A H -0.2168 0.4127 0.1666 0.112 Uiso 1 1 calc R . . H5B H -0.2593 0.4760 0.2416 0.112 Uiso 1 1 calc R . . C6 C -0.092(3) 0.478(3) 0.1958(15) 0.089(8) Uani 1 1 d . . . H6A H -0.1177 0.5461 0.1688 0.106 Uiso 1 1 calc R . . H6B H -0.0274 0.4330 0.1630 0.106 Uiso 1 1 calc R . . C7 C -0.046(3) 0.498(3) 0.266(2) 0.112(12) Uani 1 1 d . . . H7A H -0.1071 0.5512 0.2949 0.134 Uiso 1 1 calc R . . H7B H 0.0242 0.5263 0.2516 0.134 Uiso 1 1 calc R . . C8 C -0.013(2) 0.394(3) 0.3160(15) 0.092(9) Uani 1 1 d . . . H8A H 0.0573 0.3449 0.2909 0.110 Uiso 1 1 calc R . . H8B H 0.0047 0.4116 0.3641 0.110 Uiso 1 1 calc R . . C9 C -0.2290(19) 0.171(2) 0.4069(14) 0.072(6) Uani 1 1 d . . . H9 H -0.2402 0.1630 0.3545 0.086 Uiso 1 1 calc R . . C10 C -0.218(2) 0.060(2) 0.4377(14) 0.080(7) Uani 1 1 d . . . H10A H -0.1474 0.0136 0.4107 0.096 Uiso 1 1 calc R . . H10B H -0.2075 0.0576 0.4907 0.096 Uiso 1 1 calc R . . C11 C -0.319(3) 0.021(2) 0.4315(18) 0.090(8) Uani 1 1 d . . . H11A H -0.3151 -0.0442 0.4621 0.108 Uiso 1 1 calc R . . H11B H -0.3153 0.0036 0.3792 0.108 Uiso 1 1 calc R . . C12 C -0.436(3) 0.097(2) 0.4550(15) 0.086(7) Uani 1 1 d . . . H12A H -0.4479 0.1016 0.5097 0.103 Uiso 1 1 calc R . . H12B H -0.4992 0.0673 0.4419 0.103 Uiso 1 1 calc R . . C13 C -0.452(2) 0.210(3) 0.4207(16) 0.084(8) Uani 1 1 d . . . H13A H -0.5251 0.2565 0.4450 0.101 Uiso 1 1 calc R . . H13B H -0.4567 0.2098 0.3670 0.101 Uiso 1 1 calc R . . C14 C -0.3400(19) 0.253(3) 0.4328(13) 0.084(8) Uani 1 1 d . . . H14A H -0.3405 0.3200 0.4041 0.101 Uiso 1 1 calc R . . H14B H -0.3436 0.2663 0.4860 0.101 Uiso 1 1 calc R . . C15 C -0.067(2) 0.262(2) 0.4789(14) 0.076(7) Uani 1 1 d . . . H15 H 0.0147 0.2741 0.4703 0.091 Uiso 1 1 calc R . . C16 C -0.0630(18) 0.1655(19) 0.5441(12) 0.064(6) Uani 1 1 d . . . H16A H -0.1426 0.1554 0.5626 0.077 Uiso 1 1 calc R . . H16B H -0.0113 0.0982 0.5256 0.077 Uiso 1 1 calc R . . C17 C -0.012(2) 0.209(3) 0.6038(15) 0.085(8) Uani 1 1 d . . . H17A H -0.0007 0.1564 0.6451 0.102 Uiso 1 1 calc R . . H17B H 0.0665 0.2199 0.5824 0.102 Uiso 1 1 calc R . . C18 C -0.087(3) 0.311(3) 0.6342(14) 0.096(9) Uani 1 1 d . . . H18A H -0.0520 0.3306 0.6755 0.115 Uiso 1 1 calc R . . H18B H -0.1661 0.3014 0.6542 0.115 Uiso 1 1 calc R . . C19 C -0.096(3) 0.397(3) 0.5749(17) 0.094(9) Uani 1 1 d . . . H19A H -0.0174 0.4093 0.5571 0.113 Uiso 1 1 calc R . . H19B H -0.1474 0.4628 0.5960 0.113 Uiso 1 1 calc R . . C20 C -0.147(3) 0.367(3) 0.5098(16) 0.094(9) Uani 1 1 d . . . H20A H -0.1513 0.4232 0.4705 0.113 Uiso 1 1 calc R . . H20B H -0.2279 0.3582 0.5266 0.113 Uiso 1 1 calc R . . C21 C 0.4239(19) 0.268(2) 0.0062(11) 0.063(5) Uani 1 1 d . . . H21 H 0.3361 0.2838 0.0140 0.075 Uiso 1 1 calc R . . C22 C 0.470(3) 0.1767(19) -0.0518(12) 0.073(6) Uani 1 1 d . . . H22A H 0.5550 0.1691 -0.0704 0.087 Uiso 1 1 calc R . . H22B H 0.4589 0.1088 -0.0289 0.087 Uiso 1 1 calc R . . C23 C 0.395(3) 0.212(3) -0.1151(17) 0.107(11) Uani 1 1 d . . . H23A H 0.4155 0.1576 -0.1528 0.128 Uiso 1 1 calc R . . H23B H 0.3109 0.2222 -0.0950 0.128 Uiso 1 1 calc R . . C24 C 0.417(3) 0.311(3) -0.1496(16) 0.098(9) Uani 1 1 d . . . H24A H 0.3690 0.3328 -0.1907 0.118 Uiso 1 1 calc R . . H24B H 0.5004 0.3002 -0.1710 0.118 Uiso 1 1 calc R . . C25 C 0.385(2) 0.401(2) -0.0933(13) 0.078(7) Uani 1 1 d . . . H25A H 0.4026 0.4658 -0.1182 0.093 Uiso 1 1 calc R . . H25B H 0.3002 0.4159 -0.0739 0.093 Uiso 1 1 calc R . . C26 C 0.458(2) 0.366(3) -0.0290(18) 0.095(9) Uani 1 1 d . . . H26A H 0.5434 0.3505 -0.0480 0.114 Uiso 1 1 calc R . . H26B H 0.4405 0.4222 0.0076 0.114 Uiso 1 1 calc R . . C27 C 0.637(2) 0.173(2) 0.0905(15) 0.081(8) Uani 1 1 d . . . H27 H 0.6533 0.1621 0.1431 0.098 Uiso 1 1 calc R . . C28 C 0.686(2) 0.066(2) 0.0582(15) 0.080(7) Uani 1 1 d . . . H28A H 0.6810 0.0711 0.0043 0.096 Uiso 1 1 calc R . . H28B H 0.6377 0.0176 0.0817 0.096 Uiso 1 1 calc R . . C29 C 0.814(2) 0.023(2) 0.0709(16) 0.080(7) Uani 1 1 d . . . H29A H 0.8456 -0.0453 0.0462 0.096 Uiso 1 1 calc R . . H29B H 0.8172 0.0103 0.1247 0.096 Uiso 1 1 calc R . . C30 C 0.888(2) 0.100(3) 0.0395(17) 0.089(8) Uani 1 1 d . . . H30A H 0.8935 0.1046 -0.0153 0.107 Uiso 1 1 calc R . . H30B H 0.9687 0.0738 0.0521 0.107 Uiso 1 1 calc R . . C31 C 0.836(2) 0.212(2) 0.0704(19) 0.090(8) Uani 1 1 d . . . H31A H 0.8392 0.2105 0.1244 0.108 Uiso 1 1 calc R . . H31B H 0.8826 0.2613 0.0457 0.108 Uiso 1 1 calc R . . C32 C 0.711(2) 0.249(3) 0.0560(17) 0.091(9) Uani 1 1 d . . . H32A H 0.7091 0.2560 0.0018 0.109 Uiso 1 1 calc R . . H32B H 0.6765 0.3194 0.0771 0.109 Uiso 1 1 calc R . . C33 C 0.444(2) 0.345(2) 0.1555(15) 0.083(8) Uani 1 1 d . . . H33 H 0.4902 0.3926 0.1267 0.099 Uiso 1 1 calc R . . C34 C 0.488(3) 0.325(2) 0.2323(17) 0.094(9) Uani 1 1 d . . . H34A H 0.4500 0.2742 0.2625 0.113 Uiso 1 1 calc R . . H34B H 0.5741 0.2963 0.2258 0.113 Uiso 1 1 calc R . . C35 C 0.457(3) 0.430(3) 0.2716(14) 0.102(10) Uani 1 1 d . . . H35A H 0.4739 0.4143 0.3233 0.122 Uiso 1 1 calc R . . H35B H 0.5109 0.4725 0.2471 0.122 Uiso 1 1 calc R . . C36 C 0.333(4) 0.496(3) 0.275(3) 0.129(15) Uani 1 1 d . . . H36A H 0.2791 0.4618 0.3092 0.155 Uiso 1 1 calc R . . H36B H 0.3282 0.5655 0.2941 0.155 Uiso 1 1 calc R . . C37 C 0.293(3) 0.511(3) 0.203(2) 0.119(13) Uani 1 1 d . . . H37A H 0.3354 0.5584 0.1716 0.143 Uiso 1 1 calc R . . H37B H 0.2085 0.5452 0.2090 0.143 Uiso 1 1 calc R . . C38 C 0.314(2) 0.405(3) 0.1604(16) 0.087(8) Uani 1 1 d . . . H38A H 0.2638 0.3601 0.1873 0.105 Uiso 1 1 calc R . . H38B H 0.2927 0.4205 0.1098 0.105 Uiso 1 1 calc R . . Cl3 Cl -0.1694(12) -0.2148(13) 0.2312(7) 0.154(4) Uani 1 1 d . . . Cl4 Cl -0.018(3) -0.2928(18) 0.0936(11) 0.309(18) Uani 1 1 d . . . C39 C -0.038(4) -0.221(5) 0.171(3) 0.18(2) Uani 1 1 d . . . H39A H -0.0339 -0.1483 0.1555 0.214 Uiso 1 1 calc R . . H39B H 0.0277 -0.2508 0.1998 0.214 Uiso 1 1 calc R . . Cl5 Cl 0.7303(12) 0.6773(14) 0.4348(9) 0.170(5) Uani 1 1 d . . . Cl6 Cl 0.5594(14) 0.5716(14) 0.4094(13) 0.199(7) Uani 1 1 d . . . C40 C 0.635(4) 0.675(4) 0.382(3) 0.141(16) Uani 1 1 d . . . H40A H 0.6746 0.6644 0.3306 0.169 Uiso 1 1 calc R . . H40B H 0.5767 0.7432 0.3839 0.169 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0659(6) 0.0915(8) 0.0587(5) -0.0049(5) -0.0017(4) -0.0145(5) Pt2 0.0670(6) 0.0948(8) 0.0594(5) -0.0049(5) -0.0018(4) -0.0166(5) I1 0.0676(9) 0.1116(15) 0.0719(10) -0.0136(9) -0.0052(7) -0.0188(9) I2 0.0736(10) 0.1117(15) 0.0745(10) 0.0027(9) -0.0105(8) -0.0232(9) Sn1 0.0693(9) 0.0915(13) 0.0617(9) -0.0048(8) 0.0023(7) -0.0166(8) Cl1 0.084(4) 0.106(5) 0.074(4) 0.005(3) 0.000(3) -0.013(4) Cl2 0.094(4) 0.104(5) 0.080(4) -0.015(4) 0.014(3) -0.023(4) P1 0.067(3) 0.084(4) 0.067(3) -0.008(3) -0.001(3) -0.019(3) P2 0.068(3) 0.091(5) 0.066(3) -0.007(3) 0.002(3) -0.018(3) O1 0.074(11) 0.16(2) 0.071(11) -0.022(12) 0.006(9) -0.020(12) O2 0.082(12) 0.111(16) 0.092(13) -0.010(12) 0.001(11) -0.011(11) C1 0.088(15) 0.082(16) 0.048(10) 0.016(11) -0.041(12) -0.020(12) C2 0.068(14) 0.082(17) 0.074(15) 0.002(13) -0.015(12) -0.007(12) C3 0.029(9) 0.14(3) 0.081(16) 0.038(16) 0.012(10) 0.002(11) C4 0.102(18) 0.080(17) 0.076(15) -0.002(13) -0.044(14) -0.032(14) C5 0.095(19) 0.09(2) 0.10(2) 0.015(17) -0.022(17) -0.034(16) C6 0.083(16) 0.12(2) 0.068(14) -0.023(15) -0.007(13) -0.034(16) C7 0.089(19) 0.12(3) 0.12(3) 0.04(2) 0.004(18) -0.035(18) C8 0.080(16) 0.14(3) 0.064(14) 0.018(16) -0.026(13) -0.041(17) C9 0.059(12) 0.085(17) 0.084(15) -0.027(13) -0.010(11) -0.037(11) C10 0.071(14) 0.10(2) 0.058(12) 0.020(13) -0.018(11) -0.001(13) C11 0.089(17) 0.075(18) 0.10(2) 0.017(15) 0.007(15) -0.022(14) C12 0.11(2) 0.084(19) 0.069(15) 0.005(13) -0.005(14) -0.033(15) C13 0.057(12) 0.11(2) 0.079(16) -0.001(15) -0.017(12) -0.013(13) C14 0.056(12) 0.14(3) 0.053(11) 0.016(14) -0.028(10) -0.016(13) C15 0.058(12) 0.083(17) 0.080(15) -0.008(12) 0.019(11) -0.019(11) C16 0.053(10) 0.079(15) 0.056(11) -0.034(10) -0.021(9) 0.010(10) C17 0.087(16) 0.11(2) 0.070(14) 0.001(14) -0.041(14) -0.022(15) C18 0.099(19) 0.13(3) 0.050(12) -0.010(14) -0.005(13) -0.009(18) C19 0.076(16) 0.10(2) 0.088(18) 0.016(16) 0.007(14) -0.004(14) C20 0.085(17) 0.11(2) 0.074(16) -0.019(15) -0.024(14) 0.009(16) C21 0.064(11) 0.078(15) 0.051(10) -0.003(10) -0.022(9) -0.019(11) C22 0.116(19) 0.055(13) 0.057(11) -0.003(10) -0.019(12) -0.034(13) C23 0.14(3) 0.09(2) 0.082(18) -0.005(15) 0.020(19) -0.023(19) C24 0.081(17) 0.14(3) 0.075(16) -0.004(18) -0.008(14) -0.032(18) C25 0.088(16) 0.082(17) 0.064(13) 0.011(12) -0.029(12) -0.014(13) C26 0.074(15) 0.10(2) 0.11(2) -0.051(18) -0.019(15) 0.003(15) C27 0.060(12) 0.11(2) 0.073(14) 0.023(15) -0.015(11) -0.030(13) C28 0.078(15) 0.086(18) 0.066(14) -0.006(12) -0.002(12) -0.004(13) C29 0.070(14) 0.086(18) 0.085(16) -0.015(13) -0.033(13) -0.004(12) C30 0.074(15) 0.12(2) 0.081(17) -0.022(16) -0.008(13) -0.029(15) C31 0.059(13) 0.09(2) 0.11(2) -0.003(16) 0.012(13) -0.008(12) C32 0.078(15) 0.11(2) 0.088(17) 0.017(16) 0.013(13) -0.047(15) C33 0.093(17) 0.075(17) 0.077(15) -0.030(13) 0.028(13) -0.032(13) C34 0.10(2) 0.075(18) 0.089(18) -0.013(14) -0.018(16) 0.009(15) C35 0.13(3) 0.12(3) 0.046(12) -0.023(14) -0.011(14) -0.01(2) C36 0.12(3) 0.11(3) 0.16(4) -0.04(3) 0.02(3) -0.05(2) C37 0.073(17) 0.15(3) 0.12(3) -0.06(2) -0.002(17) 0.015(19) C38 0.067(14) 0.12(2) 0.074(15) -0.021(15) 0.001(12) -0.026(15) Cl3 0.147(9) 0.183(13) 0.135(9) 0.014(8) -0.038(8) -0.041(9) Cl4 0.51(4) 0.213(19) 0.201(17) -0.092(15) 0.18(2) -0.20(2) C39 0.13(3) 0.22(6) 0.14(4) -0.04(4) -0.01(3) 0.04(4) Cl5 0.132(9) 0.200(15) 0.172(12) -0.035(11) 0.013(9) -0.043(9) Cl6 0.154(11) 0.154(13) 0.30(2) -0.074(13) -0.041(13) -0.029(9) C40 0.10(3) 0.14(4) 0.17(4) -0.03(3) -0.03(3) 0.00(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 C1 1.75(2) . ? Pt1 P1 2.365(7) . ? Pt1 Sn1 2.624(3) . ? Pt1 I1 2.629(2) . ? Pt2 C2 1.83(3) . ? Pt2 P2 2.380(7) . ? Pt2 Sn1 2.624(2) . ? Pt2 I2 2.633(2) . ? Sn1 Cl1 2.446(8) . ? Sn1 Cl2 2.475(9) . ? P1 C15 1.81(3) . ? P1 C3 1.85(3) . ? P1 C9 1.89(2) . ? P2 C27 1.87(2) . ? P2 C21 1.88(2) . ? P2 C33 1.89(3) . ? O1 C1 1.17(3) . ? O2 C2 1.15(3) . ? C3 C4 1.52(4) . ? C3 C8 1.57(4) . ? C3 H3 1.0000 . ? C4 C5 1.52(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.49(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.52(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.59(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.51(4) . ? C9 C10 1.51(4) . ? C9 H9 1.0000 . ? C10 C11 1.43(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.52(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.55(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.61(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.56(4) . ? C15 C16 1.68(4) . ? C15 H15 1.0000 . ? C16 C17 1.53(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.49(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.51(4) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.53(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C26 1.51(4) . ? C21 C22 1.60(3) . ? C21 H21 1.0000 . ? C22 C23 1.54(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.47(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.55(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.54(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.50(4) . ? C27 C32 1.53(3) . ? C27 H27 1.0000 . ? C28 C29 1.53(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.54(4) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.56(4) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.50(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C38 1.54(4) . ? C33 C34 1.55(4) . ? C33 H33 1.0000 . ? C34 C35 1.52(4) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.51(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.44(5) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.59(5) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? Cl3 C39 1.74(5) . ? Cl4 C39 1.71(6) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? Cl5 C40 1.60(5) . ? Cl6 C40 1.80(5) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Pt1 P1 95.3(9) . . ? C1 Pt1 Sn1 88.0(9) . . ? P1 Pt1 Sn1 171.99(18) . . ? C1 Pt1 I1 169.0(9) . . ? P1 Pt1 I1 95.22(18) . . ? Sn1 Pt1 I1 81.16(8) . . ? C2 Pt2 P2 95.3(9) . . ? C2 Pt2 Sn1 87.6(8) . . ? P2 Pt2 Sn1 172.92(18) . . ? C2 Pt2 I2 169.3(8) . . ? P2 Pt2 I2 95.30(18) . . ? Sn1 Pt2 I2 81.75(8) . . ? Cl1 Sn1 Cl2 93.5(3) . . ? Cl1 Sn1 Pt1 110.59(18) . . ? Cl2 Sn1 Pt1 114.51(19) . . ? Cl1 Sn1 Pt2 114.9(2) . . ? Cl2 Sn1 Pt2 110.37(18) . . ? Pt1 Sn1 Pt2 111.82(9) . . ? C15 P1 C3 106.9(15) . . ? C15 P1 C9 108.1(11) . . ? C3 P1 C9 106.2(12) . . ? C15 P1 Pt1 115.9(8) . . ? C3 P1 Pt1 107.5(8) . . ? C9 P1 Pt1 111.8(8) . . ? C27 P2 C21 112.4(11) . . ? C27 P2 C33 103.8(14) . . ? C21 P2 C33 107.2(13) . . ? C27 P2 Pt2 109.5(9) . . ? C21 P2 Pt2 114.8(8) . . ? C33 P2 Pt2 108.5(8) . . ? O1 C1 Pt1 174(2) . . ? O2 C2 Pt2 175(3) . . ? C4 C3 C8 113(2) . . ? C4 C3 P1 115(2) . . ? C8 C3 P1 112.1(16) . . ? C4 C3 H3 105.4 . . ? C8 C3 H3 105.4 . . ? P1 C3 H3 105.4 . . ? C3 C4 C5 111(2) . . ? C3 C4 H4A 109.4 . . ? C5 C4 H4A 109.4 . . ? C3 C4 H4B 109.4 . . ? C5 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? C6 C5 C4 114(3) . . ? C6 C5 H5A 108.8 . . ? C4 C5 H5A 108.8 . . ? C6 C5 H5B 108.8 . . ? C4 C5 H5B 108.8 . . ? H5A C5 H5B 107.7 . . ? C5 C6 C7 111(3) . . ? C5 C6 H6A 109.3 . . ? C7 C6 H6A 109.3 . . ? C5 C6 H6B 109.3 . . ? C7 C6 H6B 109.3 . . ? H6A C6 H6B 108.0 . . ? C6 C7 C8 112(3) . . ? C6 C7 H7A 109.1 . . ? C8 C7 H7A 109.1 . . ? C6 C7 H7B 109.1 . . ? C8 C7 H7B 109.1 . . ? H7A C7 H7B 107.9 . . ? C3 C8 C7 110(2) . . ? C3 C8 H8A 109.7 . . ? C7 C8 H8A 109.7 . . ? C3 C8 H8B 109.7 . . ? C7 C8 H8B 109.7 . . ? H8A C8 H8B 108.2 . . ? C14 C9 C10 118(2) . . ? C14 C9 P1 115.1(18) . . ? C10 C9 P1 116.4(17) . . ? C14 C9 H9 100.9 . . ? C10 C9 H9 100.9 . . ? P1 C9 H9 100.9 . . ? C11 C10 C9 112(2) . . ? C11 C10 H10A 109.1 . . ? C9 C10 H10A 109.1 . . ? C11 C10 H10B 109.1 . . ? C9 C10 H10B 109.1 . . ? H10A C10 H10B 107.9 . . ? C10 C11 C12 115(3) . . ? C10 C11 H11A 108.5 . . ? C12 C11 H11A 108.5 . . ? C10 C11 H11B 108.5 . . ? C12 C11 H11B 108.5 . . ? H11A C11 H11B 107.5 . . ? C11 C12 C13 116(2) . . ? C11 C12 H12A 108.3 . . ? C13 C12 H12A 108.3 . . ? C11 C12 H12B 108.3 . . ? C13 C12 H12B 108.3 . . ? H12A C12 H12B 107.4 . . ? C12 C13 C14 108(2) . . ? C12 C13 H13A 110.1 . . ? C14 C13 H13A 110.1 . . ? C12 C13 H13B 110.1 . . ? C14 C13 H13B 110.1 . . ? H13A C13 H13B 108.4 . . ? C9 C14 C13 109(2) . . ? C9 C14 H14A 110.0 . . ? C13 C14 H14A 110.0 . . ? C9 C14 H14B 110.0 . . ? C13 C14 H14B 110.0 . . ? H14A C14 H14B 108.3 . . ? C20 C15 C16 111(2) . . ? C20 C15 P1 118.0(19) . . ? C16 C15 P1 111.3(17) . . ? C20 C15 H15 105.3 . . ? C16 C15 H15 105.3 . . ? P1 C15 H15 105.3 . . ? C17 C16 C15 101(2) . . ? C17 C16 H16A 111.6 . . ? C15 C16 H16A 111.6 . . ? C17 C16 H16B 111.6 . . ? C15 C16 H16B 111.6 . . ? H16A C16 H16B 109.4 . . ? C18 C17 C16 114(2) . . ? C18 C17 H17A 108.7 . . ? C16 C17 H17A 108.7 . . ? C18 C17 H17B 108.7 . . ? C16 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? C17 C18 C19 111(2) . . ? C17 C18 H18A 109.4 . . ? C19 C18 H18A 109.4 . . ? C17 C18 H18B 109.4 . . ? C19 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? C18 C19 C20 111(3) . . ? C18 C19 H19A 109.5 . . ? C20 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? C20 C19 H19B 109.5 . . ? H19A C19 H19B 108.1 . . ? C19 C20 C15 108(2) . . ? C19 C20 H20A 110.0 . . ? C15 C20 H20A 110.0 . . ? C19 C20 H20B 110.0 . . ? C15 C20 H20B 110.0 . . ? H20A C20 H20B 108.4 . . ? C26 C21 C22 108.1(19) . . ? C26 C21 P2 115.7(17) . . ? C22 C21 P2 110.7(15) . . ? C26 C21 H21 107.3 . . ? C22 C21 H21 107.3 . . ? P2 C21 H21 107.3 . . ? C23 C22 C21 104(2) . . ? C23 C22 H22A 110.9 . . ? C21 C22 H22A 110.9 . . ? C23 C22 H22B 110.9 . . ? C21 C22 H22B 110.9 . . ? H22A C22 H22B 108.9 . . ? C24 C23 C22 110(3) . . ? C24 C23 H23A 109.7 . . ? C22 C23 H23A 109.7 . . ? C24 C23 H23B 109.7 . . ? C22 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C23 C24 C25 112(2) . . ? C23 C24 H24A 109.2 . . ? C25 C24 H24A 109.2 . . ? C23 C24 H24B 109.2 . . ? C25 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? C26 C25 C24 109(2) . . ? C26 C25 H25A 109.9 . . ? C24 C25 H25A 109.9 . . ? C26 C25 H25B 109.9 . . ? C24 C25 H25B 109.9 . . ? H25A C25 H25B 108.3 . . ? C21 C26 C25 106(2) . . ? C21 C26 H26A 110.5 . . ? C25 C26 H26A 110.5 . . ? C21 C26 H26B 110.5 . . ? C25 C26 H26B 110.5 . . ? H26A C26 H26B 108.7 . . ? C28 C27 C32 111(2) . . ? C28 C27 P2 116(2) . . ? C32 C27 P2 116(2) . . ? C28 C27 H27 104.2 . . ? C32 C27 H27 104.2 . . ? P2 C27 H27 104.2 . . ? C27 C28 C29 111(2) . . ? C27 C28 H28A 109.5 . . ? C29 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C29 C28 H28B 109.5 . . ? H28A C28 H28B 108.1 . . ? C28 C29 C30 110(2) . . ? C28 C29 H29A 109.6 . . ? C30 C29 H29A 109.6 . . ? C28 C29 H29B 109.6 . . ? C30 C29 H29B 109.6 . . ? H29A C29 H29B 108.1 . . ? C29 C30 C31 112(2) . . ? C29 C30 H30A 109.1 . . ? C31 C30 H30A 109.1 . . ? C29 C30 H30B 109.1 . . ? C31 C30 H30B 109.1 . . ? H30A C30 H30B 107.9 . . ? C32 C31 C30 109(3) . . ? C32 C31 H31A 109.9 . . ? C30 C31 H31A 109.9 . . ? C32 C31 H31B 109.9 . . ? C30 C31 H31B 109.9 . . ? H31A C31 H31B 108.3 . . ? C31 C32 C27 111(2) . . ? C31 C32 H32A 109.4 . . ? C27 C32 H32A 109.4 . . ? C31 C32 H32B 109.4 . . ? C27 C32 H32B 109.4 . . ? H32A C32 H32B 108.0 . . ? C38 C33 C34 113(2) . . ? C38 C33 P2 111(2) . . ? C34 C33 P2 115(2) . . ? C38 C33 H33 105.8 . . ? C34 C33 H33 105.8 . . ? P2 C33 H33 105.8 . . ? C35 C34 C33 109(2) . . ? C35 C34 H34A 109.9 . . ? C33 C34 H34A 109.9 . . ? C35 C34 H34B 109.9 . . ? C33 C34 H34B 109.9 . . ? H34A C34 H34B 108.3 . . ? C36 C35 C34 118(3) . . ? C36 C35 H35A 107.8 . . ? C34 C35 H35A 107.8 . . ? C36 C35 H35B 107.8 . . ? C34 C35 H35B 107.8 . . ? H35A C35 H35B 107.2 . . ? C37 C36 C35 112(3) . . ? C37 C36 H36A 109.1 . . ? C35 C36 H36A 109.1 . . ? C37 C36 H36B 109.1 . . ? C35 C36 H36B 109.1 . . ? H36A C36 H36B 107.9 . . ? C36 C37 C38 114(3) . . ? C36 C37 H37A 108.8 . . ? C38 C37 H37A 108.8 . . ? C36 C37 H37B 108.8 . . ? C38 C37 H37B 108.8 . . ? H37A C37 H37B 107.7 . . ? C33 C38 C37 110(2) . . ? C33 C38 H38A 109.7 . . ? C37 C38 H38A 109.7 . . ? C33 C38 H38B 109.7 . . ? C37 C38 H38B 109.7 . . ? H38A C38 H38B 108.2 . . ? Cl4 C39 Cl3 117(4) . . ? Cl4 C39 H39A 108.1 . . ? Cl3 C39 H39A 108.1 . . ? Cl4 C39 H39B 108.1 . . ? Cl3 C39 H39B 108.1 . . ? H39A C39 H39B 107.3 . . ? Cl5 C40 Cl6 113(3) . . ? Cl5 C40 H40A 109.1 . . ? Cl6 C40 H40A 109.1 . . ? Cl5 C40 H40B 109.1 . . ? Cl6 C40 H40B 109.1 . . ? H40A C40 H40B 107.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 Sn1 Cl1 -115.1(8) . . . . ? P1 Pt1 Sn1 Cl1 130.2(13) . . . . ? I1 Pt1 Sn1 Cl1 66.6(2) . . . . ? C1 Pt1 Sn1 Cl2 -11.0(7) . . . . ? P1 Pt1 Sn1 Cl2 -125.7(13) . . . . ? I1 Pt1 Sn1 Cl2 170.7(2) . . . . ? C1 Pt1 Sn1 Pt2 115.5(7) . . . . ? P1 Pt1 Sn1 Pt2 0.8(13) . . . . ? I1 Pt1 Sn1 Pt2 -62.81(9) . . . . ? C2 Pt2 Sn1 Cl1 -8.6(9) . . . . ? P2 Pt2 Sn1 Cl1 -122.6(15) . . . . ? I2 Pt2 Sn1 Cl1 171.6(2) . . . . ? C2 Pt2 Sn1 Cl2 -112.7(9) . . . . ? P2 Pt2 Sn1 Cl2 133.2(15) . . . . ? I2 Pt2 Sn1 Cl2 67.4(2) . . . . ? C2 Pt2 Sn1 Pt1 118.6(9) . . . . ? P2 Pt2 Sn1 Pt1 4.5(15) . . . . ? I2 Pt2 Sn1 Pt1 -61.30(9) . . . . ? C1 Pt1 P1 C15 155.2(12) . . . . ? Sn1 Pt1 P1 C15 -90.5(15) . . . . ? I1 Pt1 P1 C15 -27.8(9) . . . . ? C1 Pt1 P1 C3 -85.4(13) . . . . ? Sn1 Pt1 P1 C3 28.9(18) . . . . ? I1 Pt1 P1 C3 91.6(11) . . . . ? C1 Pt1 P1 C9 30.8(12) . . . . ? Sn1 Pt1 P1 C9 145.0(14) . . . . ? I1 Pt1 P1 C9 -152.3(9) . . . . ? C2 Pt2 P2 C27 25.8(14) . . . . ? Sn1 Pt2 P2 C27 139.4(16) . . . . ? I2 Pt2 P2 C27 -155.5(11) . . . . ? C2 Pt2 P2 C21 153.3(12) . . . . ? Sn1 Pt2 P2 C21 -93.1(17) . . . . ? I2 Pt2 P2 C21 -28.1(9) . . . . ? C2 Pt2 P2 C33 -86.9(14) . . . . ? Sn1 Pt2 P2 C33 27(2) . . . . ? I2 Pt2 P2 C33 91.8(11) . . . . ? P1 Pt1 C1 O1 31(20) . . . . ? Sn1 Pt1 C1 O1 -142(20) . . . . ? I1 Pt1 C1 O1 -133(19) . . . . ? P2 Pt2 C2 O2 73(27) . . . . ? Sn1 Pt2 C2 O2 -100(27) . . . . ? I2 Pt2 C2 O2 -100(28) . . . . ? C15 P1 C3 C4 -168.6(18) . . . . ? C9 P1 C3 C4 -53(2) . . . . ? Pt1 P1 C3 C4 66.4(18) . . . . ? C15 P1 C3 C8 61(2) . . . . ? C9 P1 C3 C8 176(2) . . . . ? Pt1 P1 C3 C8 -64(2) . . . . ? C8 C3 C4 C5 -53(3) . . . . ? P1 C3 C4 C5 177.1(19) . . . . ? C3 C4 C5 C6 55(4) . . . . ? C4 C5 C6 C7 -56(4) . . . . ? C5 C6 C7 C8 54(4) . . . . ? C4 C3 C8 C7 51(4) . . . . ? P1 C3 C8 C7 -178(2) . . . . ? C6 C7 C8 C3 -51(4) . . . . ? C15 P1 C9 C14 63(2) . . . . ? C3 P1 C9 C14 -52(2) . . . . ? Pt1 P1 C9 C14 -168.5(16) . . . . ? C15 P1 C9 C10 -82(2) . . . . ? C3 P1 C9 C10 164(2) . . . . ? Pt1 P1 C9 C10 47(2) . . . . ? C14 C9 C10 C11 51(3) . . . . ? P1 C9 C10 C11 -166(2) . . . . ? C9 C10 C11 C12 -46(3) . . . . ? C10 C11 C12 C13 50(4) . . . . ? C11 C12 C13 C14 -51(3) . . . . ? C10 C9 C14 C13 -53(3) . . . . ? P1 C9 C14 C13 163.6(17) . . . . ? C12 C13 C14 C9 50(3) . . . . ? C3 P1 C15 C20 40(2) . . . . ? C9 P1 C15 C20 -74(2) . . . . ? Pt1 P1 C15 C20 160.1(19) . . . . ? C3 P1 C15 C16 169.7(13) . . . . ? C9 P1 C15 C16 55.8(18) . . . . ? Pt1 P1 C15 C16 -70.6(15) . . . . ? C20 C15 C16 C17 -61(2) . . . . ? P1 C15 C16 C17 165.9(16) . . . . ? C15 C16 C17 C18 62(3) . . . . ? C16 C17 C18 C19 -64(4) . . . . ? C17 C18 C19 C20 58(3) . . . . ? C18 C19 C20 C15 -58(3) . . . . ? C16 C15 C20 C19 62(3) . . . . ? P1 C15 C20 C19 -168.6(19) . . . . ? C27 P2 C21 C26 -69(2) . . . . ? C33 P2 C21 C26 44(2) . . . . ? Pt2 P2 C21 C26 164.9(16) . . . . ? C27 P2 C21 C22 54(2) . . . . ? C33 P2 C21 C22 167.7(16) . . . . ? Pt2 P2 C21 C22 -71.7(17) . . . . ? C26 C21 C22 C23 -68(3) . . . . ? P2 C21 C22 C23 164.6(18) . . . . ? C21 C22 C23 C24 62(3) . . . . ? C22 C23 C24 C25 -60(3) . . . . ? C23 C24 C25 C26 58(4) . . . . ? C22 C21 C26 C25 68(2) . . . . ? P2 C21 C26 C25 -167.5(17) . . . . ? C24 C25 C26 C21 -61(3) . . . . ? C21 P2 C27 C28 -74(2) . . . . ? C33 P2 C27 C28 170.3(19) . . . . ? Pt2 P2 C27 C28 55(2) . . . . ? C21 P2 C27 C32 58(3) . . . . ? C33 P2 C27 C32 -57(2) . . . . ? Pt2 P2 C27 C32 -173(2) . . . . ? C32 C27 C28 C29 58(3) . . . . ? P2 C27 C28 C29 -167.1(18) . . . . ? C27 C28 C29 C30 -55(3) . . . . ? C28 C29 C30 C31 54(3) . . . . ? C29 C30 C31 C32 -55(3) . . . . ? C30 C31 C32 C27 57(3) . . . . ? C28 C27 C32 C31 -60(3) . . . . ? P2 C27 C32 C31 165(2) . . . . ? C27 P2 C33 C38 173.8(19) . . . . ? C21 P2 C33 C38 55(2) . . . . ? Pt2 P2 C33 C38 -70(2) . . . . ? C27 P2 C33 C34 -57(2) . . . . ? C21 P2 C33 C34 -176(2) . . . . ? Pt2 P2 C33 C34 60(2) . . . . ? C38 C33 C34 C35 -52(4) . . . . ? P2 C33 C34 C35 -180(2) . . . . ? C33 C34 C35 C36 49(4) . . . . ? C34 C35 C36 C37 -50(5) . . . . ? C35 C36 C37 C38 50(4) . . . . ? C34 C33 C38 C37 54(3) . . . . ? P2 C33 C38 C37 -175(2) . . . . ? C36 C37 C38 C33 -54(4) . . . . ? _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 5.931 _refine_diff_density_min -3.927 _refine_diff_density_rms 0.375 data_roulet19 _database_code_depnum_ccdc_archive 'CCDC 246667' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H33 Cl I O P Pt' _chemical_formula_sum 'C19 H33 Cl I O P Pt' _chemical_formula_weight 665.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.750(2) _cell_length_b 13.4635(6) _cell_length_c 15.394(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.668(16) _cell_angle_gamma 90.00 _cell_volume 2227.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 3594 _cell_measurement_theta_min 2.003 _cell_measurement_theta_max 24.583 _exptl_crystal_description prismatic _exptl_crystal_colour amber _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.985 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1272 _exptl_absorpt_coefficient_mu 7.880 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) ; _exptl_absorpt_correction_T_min 0.155 _exptl_absorpt_correction_T_max 0.627 _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'marresearch mar345 IPDS' _diffrn_measurement_method '60 images with deltaphi = 3 deg. and exp. time = 180 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13521 _diffrn_reflns_av_R_equivalents 0.0362 _diffrn_reflns_av_sigmaI/netI 0.0265 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 25.03 _reflns_number_total 3832 _reflns_number_gt 3429 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marresearch mar345' _computing_cell_refinement 'Oxford Diffraction, CrysAlis RED' _computing_data_reduction 'Oxford Diffraction, CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0801P)^2^+1.0232P] 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 0.0014(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3832 _refine_ls_number_parameters 218 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0429 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.1144 _refine_ls_wR_factor_gt 0.1095 _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_restrained_S_all 1.128 _refine_ls_shift/su_max 0.000 _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 -0.04417(2) 0.097368(18) 0.176622(15) 0.03709(15) Uani 1 1 d . . . I1 I 0.06938(5) 0.27159(3) 0.15185(3) 0.05110(18) Uani 1 1 d . . . Cl1 Cl -0.23121(16) 0.16179(11) 0.12609(11) 0.0456(4) Uani 1 1 d . . . P1 P -0.13079(14) -0.05816(12) 0.19738(10) 0.0340(3) Uani 1 1 d . . . O1 O 0.1990(6) 0.0279(5) 0.2439(4) 0.0696(16) Uani 1 1 d . . . C1 C 0.1119(8) 0.0535(5) 0.2203(6) 0.0518(18) Uani 1 1 d . . . C2 C -0.0040(6) -0.1503(4) 0.1861(4) 0.0358(12) Uani 1 1 d . . . H2 H 0.0571 -0.1347 0.2337 0.043 Uiso 1 1 calc R . . C3 C 0.0682(6) -0.1407(5) 0.1017(4) 0.0431(14) Uani 1 1 d . . . H3A H 0.0895 -0.0702 0.0911 0.052 Uiso 1 1 calc R . . H3B H 0.0169 -0.1649 0.0522 0.052 Uiso 1 1 calc R . . C4 C 0.1876(6) -0.2030(6) 0.1104(5) 0.0497(16) Uani 1 1 d . . . H4A H 0.2354 -0.1985 0.0559 0.060 Uiso 1 1 calc R . . H4B H 0.2401 -0.1764 0.1582 0.060 Uiso 1 1 calc R . . C5 C 0.1562(7) -0.3112(5) 0.1287(5) 0.0505(16) Uani 1 1 d . . . H5A H 0.1117 -0.3397 0.0778 0.061 Uiso 1 1 calc R . . H5B H 0.2342 -0.3492 0.1374 0.061 Uiso 1 1 calc R . . C6 C 0.0758(6) -0.3221(5) 0.2086(5) 0.0477(16) Uani 1 1 d . . . H6A H 0.0542 -0.3929 0.2167 0.057 Uiso 1 1 calc R . . H6B H 0.1234 -0.2999 0.2605 0.057 Uiso 1 1 calc R . . C7 C -0.0421(6) -0.2616(5) 0.2002(5) 0.0446(16) Uani 1 1 d . . . H7A H -0.0922 -0.2682 0.2534 0.053 Uiso 1 1 calc R . . H7B H -0.0926 -0.2854 0.1502 0.053 Uiso 1 1 calc R . . C8 C -0.1891(6) -0.0692(5) 0.3093(4) 0.0350(12) Uani 1 1 d . . . H8 H -0.2337 -0.1342 0.3134 0.042 Uiso 1 1 calc R . . C9 C -0.0838(6) -0.0708(5) 0.3768(4) 0.0429(14) Uani 1 1 d . . . H9A H -0.0292 -0.1287 0.3662 0.051 Uiso 1 1 calc R . . H9B H -0.0330 -0.0098 0.3712 0.051 Uiso 1 1 calc R . . C10 C -0.1359(7) -0.0770(5) 0.4681(4) 0.0448(15) Uani 1 1 d . . . H10A H -0.0665 -0.0753 0.5109 0.054 Uiso 1 1 calc R . . H10B H -0.1804 -0.1409 0.4750 0.054 Uiso 1 1 calc R . . C11 C -0.2260(8) 0.0095(5) 0.4862(4) 0.0493(17) Uani 1 1 d . . . H11A H -0.2590 0.0038 0.5458 0.059 Uiso 1 1 calc R . . H11B H -0.1816 0.0737 0.4815 0.059 Uiso 1 1 calc R . . C12 C -0.3327(7) 0.0055(5) 0.4202(4) 0.0504(17) Uani 1 1 d . . . H12A H -0.3907 0.0612 0.4308 0.060 Uiso 1 1 calc R . . H12B H -0.3791 -0.0574 0.4273 0.060 Uiso 1 1 calc R . . C13 C -0.2836(7) 0.0122(5) 0.3269(4) 0.0443(15) Uani 1 1 d . . . H13A H -0.3540 0.0061 0.2852 0.053 Uiso 1 1 calc R . . H13B H -0.2443 0.0779 0.3181 0.053 Uiso 1 1 calc R . . C14 C -0.2644(6) -0.0847(4) 0.1242(4) 0.0356(13) Uani 1 1 d . . . H14 H -0.3241 -0.0288 0.1333 0.043 Uiso 1 1 calc R . . C15 C -0.3373(7) -0.1788(5) 0.1447(5) 0.0477(16) Uani 1 1 d . . . H15A H -0.3614 -0.1787 0.2065 0.057 Uiso 1 1 calc R . . H15B H -0.2848 -0.2379 0.1342 0.057 Uiso 1 1 calc R . . C16 C -0.4540(6) -0.1833(6) 0.0868(5) 0.0513(17) Uani 1 1 d . . . H16A H -0.4985 -0.2463 0.0980 0.062 Uiso 1 1 calc R . . H16B H -0.5101 -0.1279 0.1023 0.062 Uiso 1 1 calc R . . C17 C -0.4247(6) -0.1769(6) -0.0081(5) 0.0510(17) Uani 1 1 d . . . H17A H -0.5032 -0.1741 -0.0423 0.061 Uiso 1 1 calc R . . H17B H -0.3788 -0.2372 -0.0259 0.061 Uiso 1 1 calc R . . C18 C -0.3468(7) -0.0855(6) -0.0276(5) 0.0492(17) Uani 1 1 d . . . H18A H -0.3233 -0.0864 -0.0896 0.059 Uiso 1 1 calc R . . H18B H -0.3974 -0.0252 -0.0177 0.059 Uiso 1 1 calc R . . C19 C -0.2315(6) -0.0806(5) 0.0276(5) 0.0437(14) Uani 1 1 d . . . H19A H -0.1863 -0.0181 0.0154 0.052 Uiso 1 1 calc R . . H19B H -0.1762 -0.1369 0.0133 0.052 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0382(2) 0.0383(2) 0.0347(2) 0.00002(8) 0.00253(12) -0.00263(8) I1 0.0552(3) 0.0425(3) 0.0558(3) -0.00222(17) 0.0101(2) -0.00869(18) Cl1 0.0484(9) 0.0409(8) 0.0476(9) -0.0007(6) -0.0012(7) 0.0040(6) P1 0.0314(8) 0.0395(8) 0.0312(8) 0.0005(6) 0.0007(6) -0.0023(6) O1 0.054(4) 0.066(4) 0.089(5) 0.008(3) -0.019(3) -0.017(3) C1 0.047(4) 0.033(3) 0.076(5) 0.000(3) 0.021(4) -0.010(3) C2 0.031(3) 0.039(3) 0.038(3) 0.003(2) -0.004(2) 0.000(2) C3 0.041(4) 0.051(4) 0.038(3) 0.001(3) 0.006(3) 0.004(3) C4 0.040(4) 0.063(4) 0.046(4) 0.003(3) 0.005(3) 0.005(3) C5 0.042(4) 0.052(4) 0.057(4) -0.010(3) 0.003(3) 0.013(3) C6 0.044(4) 0.043(4) 0.057(4) 0.002(3) 0.001(3) 0.008(3) C7 0.027(3) 0.049(4) 0.058(4) 0.020(3) 0.005(3) 0.004(2) C8 0.034(3) 0.044(3) 0.027(3) 0.004(2) 0.002(2) -0.002(2) C9 0.042(4) 0.053(4) 0.033(3) 0.002(3) 0.000(3) -0.003(3) C10 0.052(4) 0.057(4) 0.025(3) 0.006(3) -0.002(3) -0.006(3) C11 0.071(5) 0.043(4) 0.034(3) -0.005(3) 0.009(3) -0.009(3) C12 0.066(5) 0.050(4) 0.036(4) 0.006(3) 0.015(3) 0.010(3) C13 0.052(4) 0.048(4) 0.032(3) 0.005(3) 0.008(3) 0.006(3) C14 0.037(3) 0.039(3) 0.031(3) 0.000(2) 0.001(2) 0.006(2) C15 0.047(4) 0.048(4) 0.047(4) 0.007(3) -0.011(3) -0.008(3) C16 0.035(3) 0.055(4) 0.064(5) 0.005(3) -0.007(3) -0.010(3) C17 0.036(3) 0.065(5) 0.052(4) -0.008(3) -0.009(3) 0.000(3) C18 0.045(4) 0.064(4) 0.039(4) 0.006(3) -0.006(3) -0.004(3) C19 0.039(4) 0.051(4) 0.041(4) -0.001(3) 0.001(3) -0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 1.895(9) . ? Pt1 P1 2.3153(15) . ? Pt1 Cl1 2.3160(17) . ? Pt1 I1 2.6736(5) . ? P1 C8 1.846(6) . ? P1 C14 1.850(6) . ? P1 C2 1.852(6) . ? O1 C1 1.058(10) . ? C2 C3 1.527(8) . ? C2 C7 1.570(9) . ? C2 H2 1.0000 . ? C3 C4 1.538(9) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.523(11) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.518(10) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.511(9) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C13 1.521(9) . ? C8 C9 1.528(9) . ? C8 H8 1.0000 . ? C9 C10 1.521(9) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.543(10) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.524(11) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.538(9) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.524(9) . ? C14 C19 1.533(9) . ? C14 H14 1.0000 . ? C15 C16 1.531(9) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.500(11) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.519(10) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.497(10) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Pt1 P1 91.43(19) . . ? C1 Pt1 Cl1 176.1(2) . . ? P1 Pt1 Cl1 92.07(6) . . ? C1 Pt1 I1 85.43(19) . . ? P1 Pt1 I1 176.51(4) . . ? Cl1 Pt1 I1 91.12(4) . . ? C8 P1 C14 106.4(3) . . ? C8 P1 C2 106.9(3) . . ? C14 P1 C2 112.4(3) . . ? C8 P1 Pt1 110.1(2) . . ? C14 P1 Pt1 113.7(2) . . ? C2 P1 Pt1 107.17(19) . . ? O1 C1 Pt1 178.9(8) . . ? C3 C2 C7 109.5(5) . . ? C3 C2 P1 113.9(4) . . ? C7 C2 P1 115.7(4) . . ? C3 C2 H2 105.6 . . ? C7 C2 H2 105.6 . . ? P1 C2 H2 105.6 . . ? C2 C3 C4 108.2(5) . . ? C2 C3 H3A 110.1 . . ? C4 C3 H3A 110.1 . . ? C2 C3 H3B 110.1 . . ? C4 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? C5 C4 C3 110.6(6) . . ? C5 C4 H4A 109.5 . . ? C3 C4 H4A 109.5 . . ? C5 C4 H4B 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? C6 C5 C4 111.8(6) . . ? C6 C5 H5A 109.3 . . ? C4 C5 H5A 109.3 . . ? C6 C5 H5B 109.3 . . ? C4 C5 H5B 109.3 . . ? H5A C5 H5B 107.9 . . ? C7 C6 C5 111.3(6) . . ? C7 C6 H6A 109.4 . . ? C5 C6 H6A 109.4 . . ? C7 C6 H6B 109.4 . . ? C5 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? C6 C7 C2 107.8(5) . . ? C6 C7 H7A 110.1 . . ? C2 C7 H7A 110.1 . . ? C6 C7 H7B 110.1 . . ? C2 C7 H7B 110.1 . . ? H7A C7 H7B 108.5 . . ? C13 C8 C9 112.3(5) . . ? C13 C8 P1 110.0(4) . . ? C9 C8 P1 112.2(4) . . ? C13 C8 H8 107.3 . . ? C9 C8 H8 107.3 . . ? P1 C8 H8 107.3 . . ? C10 C9 C8 110.5(5) . . ? C10 C9 H9A 109.5 . . ? C8 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 108.1 . . ? C9 C10 C11 111.4(6) . . ? C9 C10 H10A 109.4 . . ? C11 C10 H10A 109.4 . . ? C9 C10 H10B 109.4 . . ? C11 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? C12 C11 C10 108.7(5) . . ? C12 C11 H11A 109.9 . . ? C10 C11 H11A 109.9 . . ? C12 C11 H11B 109.9 . . ? C10 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? C11 C12 C13 110.9(6) . . ? C11 C12 H12A 109.4 . . ? C13 C12 H12A 109.4 . . ? C11 C12 H12B 109.4 . . ? C13 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C8 C13 C12 111.1(5) . . ? C8 C13 H13A 109.4 . . ? C12 C13 H13A 109.4 . . ? C8 C13 H13B 109.4 . . ? C12 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C15 C14 C19 110.8(5) . . ? C15 C14 P1 115.7(4) . . ? C19 C14 P1 113.4(4) . . ? C15 C14 H14 105.3 . . ? C19 C14 H14 105.3 . . ? P1 C14 H14 105.3 . . ? C14 C15 C16 109.4(5) . . ? C14 C15 H15A 109.8 . . ? C16 C15 H15A 109.8 . . ? C14 C15 H15B 109.8 . . ? C16 C15 H15B 109.8 . . ? H15A C15 H15B 108.2 . . ? C17 C16 C15 112.6(6) . . ? C17 C16 H16A 109.1 . . ? C15 C16 H16A 109.1 . . ? C17 C16 H16B 109.1 . . ? C15 C16 H16B 109.1 . . ? H16A C16 H16B 107.8 . . ? C16 C17 C18 111.2(6) . . ? C16 C17 H17A 109.4 . . ? C18 C17 H17A 109.4 . . ? C16 C17 H17B 109.4 . . ? C18 C17 H17B 109.4 . . ? H17A C17 H17B 108.0 . . ? C19 C18 C17 112.2(6) . . ? C19 C18 H18A 109.2 . . ? C17 C18 H18A 109.2 . . ? C19 C18 H18B 109.2 . . ? C17 C18 H18B 109.2 . . ? H18A C18 H18B 107.9 . . ? C18 C19 C14 110.5(6) . . ? C18 C19 H19A 109.5 . . ? C14 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 P1 C8 86.6(3) . . . . ? Cl1 Pt1 P1 C8 -91.7(2) . . . . ? I1 Pt1 P1 C8 112.5(7) . . . . ? C1 Pt1 P1 C14 -154.2(3) . . . . ? Cl1 Pt1 P1 C14 27.5(2) . . . . ? I1 Pt1 P1 C14 -128.2(7) . . . . ? C1 Pt1 P1 C2 -29.4(3) . . . . ? Cl1 Pt1 P1 C2 152.3(2) . . . . ? I1 Pt1 P1 C2 -3.5(7) . . . . ? P1 Pt1 C1 O1 54(43) . . . . ? Cl1 Pt1 C1 O1 -152(41) . . . . ? I1 Pt1 C1 O1 -124(43) . . . . ? C8 P1 C2 C3 -171.3(4) . . . . ? C14 P1 C2 C3 72.3(5) . . . . ? Pt1 P1 C2 C3 -53.3(5) . . . . ? C8 P1 C2 C7 60.6(5) . . . . ? C14 P1 C2 C7 -55.8(6) . . . . ? Pt1 P1 C2 C7 178.6(4) . . . . ? C7 C2 C3 C4 -62.1(7) . . . . ? P1 C2 C3 C4 166.6(5) . . . . ? C2 C3 C4 C5 58.5(7) . . . . ? C3 C4 C5 C6 -55.7(8) . . . . ? C4 C5 C6 C7 56.4(8) . . . . ? C5 C6 C7 C2 -58.3(8) . . . . ? C3 C2 C7 C6 62.2(7) . . . . ? P1 C2 C7 C6 -167.5(5) . . . . ? C14 P1 C8 C13 -66.1(5) . . . . ? C2 P1 C8 C13 173.6(4) . . . . ? Pt1 P1 C8 C13 57.5(5) . . . . ? C14 P1 C8 C9 168.0(4) . . . . ? C2 P1 C8 C9 47.7(5) . . . . ? Pt1 P1 C8 C9 -68.4(5) . . . . ? C13 C8 C9 C10 53.8(7) . . . . ? P1 C8 C9 C10 178.4(5) . . . . ? C8 C9 C10 C11 -56.8(8) . . . . ? C9 C10 C11 C12 59.4(7) . . . . ? C10 C11 C12 C13 -58.5(7) . . . . ? C9 C8 C13 C12 -53.5(7) . . . . ? P1 C8 C13 C12 -179.3(5) . . . . ? C11 C12 C13 C8 56.3(8) . . . . ? C8 P1 C14 C15 -49.4(5) . . . . ? C2 P1 C14 C15 67.4(5) . . . . ? Pt1 P1 C14 C15 -170.7(4) . . . . ? C8 P1 C14 C19 -179.0(4) . . . . ? C2 P1 C14 C19 -62.2(5) . . . . ? Pt1 P1 C14 C19 59.7(5) . . . . ? C19 C14 C15 C16 -56.7(8) . . . . ? P1 C14 C15 C16 172.5(5) . . . . ? C14 C15 C16 C17 55.7(8) . . . . ? C15 C16 C17 C18 -54.1(8) . . . . ? C16 C17 C18 C19 54.2(8) . . . . ? C17 C18 C19 C14 -55.8(8) . . . . ? C15 C14 C19 C18 57.6(7) . . . . ? P1 C14 C19 C18 -170.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 2.011 _refine_diff_density_min -1.913 _refine_diff_density_rms 0.216 data_roulet21 _database_code_depnum_ccdc_archive 'CCDC 246668' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H33 Br2 O P Pt' _chemical_formula_sum 'C19 H33 Br2 O P Pt' _chemical_formula_weight 663.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 14.0408(8) _cell_length_b 16.8481(10) _cell_length_c 9.3995(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2223.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 6911 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 28.58415 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.981 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1272 _exptl_absorpt_coefficient_mu 9.981 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) ; _exptl_absorpt_correction_T_min 0.118 _exptl_absorpt_correction_T_max 0.587 _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(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 'Oxford Diffraction KM4/Sapphire CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12489 _diffrn_reflns_av_R_equivalents 0.1003 _diffrn_reflns_av_sigmaI/netI 0.0481 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 25.01 _reflns_number_total 2029 _reflns_number_gt 1923 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction CrysAlis RED' _computing_data_reduction 'Oxford Diffraction CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0271P)^2^+21.2079P] 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 0.00013(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2029 _refine_ls_number_parameters 125 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0470 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.0984 _refine_ls_wR_factor_gt 0.0971 _refine_ls_goodness_of_fit_ref 1.187 _refine_ls_restrained_S_all 1.187 _refine_ls_shift/su_max 0.000 _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 0.03719(3) -0.2500 0.34977(4) 0.01503(18) Uani 1 2 d SD . . Br1 Br 0.10002(8) -0.2500 0.59861(13) 0.0401(4) Uani 1 2 d S . . Br2 Br 0.03597(15) -0.39189(12) 0.3709(2) 0.0294(8) Uani 0.50 1 d P . . P1 P -0.00538(16) -0.2500 0.1125(3) 0.0116(5) Uani 1 2 d S . . O1 O 0.033(2) -0.4256(9) 0.363(3) 0.039(6) Uani 0.50 1 d PD . . C1 C 0.036(3) -0.3573(9) 0.367(3) 0.039(6) Uani 0.50 1 d PD . . C2 C -0.0692(5) -0.3413(4) 0.0601(7) 0.0138(13) Uani 1 1 d . . . H2 H -0.0263 -0.3859 0.0886 0.017 Uiso 1 1 calc R . . C3 C -0.1627(5) -0.3553(5) 0.1428(8) 0.0220(17) Uani 1 1 d . . . H3A H -0.2111 -0.3159 0.1129 0.026 Uiso 1 1 calc R . . H3B H -0.1513 -0.3486 0.2460 0.026 Uiso 1 1 calc R . . C4 C -0.1997(5) -0.4402(5) 0.1127(9) 0.0248(17) Uani 1 1 d . . . H4A H -0.1532 -0.4796 0.1486 0.030 Uiso 1 1 calc R . . H4B H -0.2607 -0.4487 0.1633 0.030 Uiso 1 1 calc R . . C5 C -0.2144(5) -0.4524(4) -0.0458(9) 0.0263(18) Uani 1 1 d . . . H5A H -0.2653 -0.4163 -0.0796 0.032 Uiso 1 1 calc R . . H5B H -0.2354 -0.5076 -0.0634 0.032 Uiso 1 1 calc R . . C6 C -0.1238(5) -0.4364(4) -0.1291(9) 0.0225(16) Uani 1 1 d . . . H6A H -0.1367 -0.4423 -0.2321 0.027 Uiso 1 1 calc R . . H6B H -0.0747 -0.4758 -0.1023 0.027 Uiso 1 1 calc R . . C7 C -0.0860(6) -0.3524(5) -0.0996(8) 0.0224(16) Uani 1 1 d . . . H7A H -0.0255 -0.3442 -0.1518 0.027 Uiso 1 1 calc R . . H7B H -0.1326 -0.3127 -0.1338 0.027 Uiso 1 1 calc R . . C8 C 0.1045(6) -0.2500 0.0038(12) 0.016(2) Uani 1 2 d S . . H8 H 0.0844 -0.2500 -0.0982 0.019 Uiso 1 2 calc SR . . C9 C 0.1643(5) -0.3250(4) 0.0277(8) 0.0197(16) Uani 1 1 d . . . H9A H 0.1253 -0.3726 0.0070 0.024 Uiso 1 1 calc R . . H9B H 0.1845 -0.3277 0.1285 0.024 Uiso 1 1 calc R . . C10 C 0.2529(5) -0.3245(5) -0.0692(9) 0.0244(18) Uani 1 1 d . . . H10A H 0.2924 -0.3718 -0.0484 0.029 Uiso 1 1 calc R . . H10B H 0.2325 -0.3276 -0.1699 0.029 Uiso 1 1 calc R . . C11 C 0.3120(7) -0.2500 -0.0472(11) 0.019(2) Uani 1 2 d S . . H11A H 0.3660 -0.2500 -0.1149 0.022 Uiso 1 2 calc SR . . H11B H 0.3384 -0.2500 0.0505 0.022 Uiso 1 2 calc SR . . 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 0.0140(2) 0.0196(3) 0.0115(2) 0.000 0.00016(14) 0.000 Br1 0.0290(6) 0.0778(10) 0.0136(6) 0.000 -0.0042(5) 0.000 Br2 0.0428(12) 0.018(2) 0.0278(16) -0.002(2) -0.0107(10) 0.007(2) P1 0.0105(11) 0.0117(11) 0.0125(12) 0.000 0.0012(9) 0.000 O1 0.058(9) 0.043(16) 0.016(7) -0.024(11) -0.008(6) 0.016(14) C1 0.058(9) 0.043(16) 0.016(7) -0.024(11) -0.008(6) 0.016(14) C2 0.015(3) 0.011(3) 0.016(3) 0.001(3) 0.003(3) 0.001(3) C3 0.018(3) 0.027(4) 0.021(4) -0.002(3) 0.008(3) -0.008(3) C4 0.024(4) 0.017(4) 0.033(5) 0.004(4) 0.006(3) -0.009(3) C5 0.027(4) 0.013(4) 0.039(5) 0.000(3) -0.007(4) -0.008(3) C6 0.028(4) 0.015(4) 0.025(4) -0.004(3) -0.006(3) -0.002(3) C7 0.029(4) 0.024(4) 0.015(4) -0.005(3) -0.004(3) -0.010(3) C8 0.004(4) 0.017(5) 0.026(6) 0.000 -0.001(4) 0.000 C9 0.020(3) 0.015(4) 0.024(4) -0.002(3) 0.004(3) 0.005(3) C10 0.016(3) 0.027(4) 0.030(5) -0.002(3) 0.004(3) 0.006(3) C11 0.018(5) 0.025(6) 0.013(5) 0.000 0.007(4) 0.000 _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 C1 1.815(15) . ? Pt1 C1 1.815(15) 7 ? Pt1 P1 2.309(3) . ? Pt1 Br2 2.399(2) . ? Pt1 Br2 2.399(2) 7 ? Pt1 Br1 2.4997(12) . ? Br2 O1 0.573(15) . ? Br2 C1 0.584(14) . ? P1 C2 1.847(7) . ? P1 C2 1.847(7) 7 ? P1 C8 1.850(9) . ? O1 C1 1.151(16) . ? C2 C7 1.532(10) . ? C2 C3 1.544(9) . ? C2 H2 1.0000 . ? C3 C4 1.549(10) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.518(12) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.518(11) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.536(10) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.534(8) 7 ? C8 C9 1.534(8) . ? C8 H8 1.0000 . ? C9 C10 1.541(10) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.519(9) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C10 1.519(9) 7 ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Pt1 C1 170(2) . 7 ? C1 Pt1 P1 94.7(10) . . ? C1 Pt1 P1 94.7(10) 7 . ? C1 Pt1 Br2 0.4(12) . . ? C1 Pt1 Br2 170.2(10) 7 . ? P1 Pt1 Br2 94.47(5) . . ? C1 Pt1 Br2 170.2(10) . 7 ? C1 Pt1 Br2 0.4(12) 7 7 ? P1 Pt1 Br2 94.47(5) . 7 ? Br2 Pt1 Br2 170.48(11) . 7 ? C1 Pt1 Br1 85.5(10) . . ? C1 Pt1 Br1 85.5(10) 7 . ? P1 Pt1 Br1 174.34(6) . . ? Br2 Pt1 Br1 85.71(5) . . ? Br2 Pt1 Br1 85.71(5) 7 . ? O1 Br2 C1 168(3) . . ? O1 Br2 Pt1 168(3) . . ? C1 Br2 Pt1 1(4) . . ? C2 P1 C2 112.8(4) . 7 ? C2 P1 C8 104.9(3) . . ? C2 P1 C8 104.9(3) 7 . ? C2 P1 Pt1 112.5(2) . . ? C2 P1 Pt1 112.5(2) 7 . ? C8 P1 Pt1 108.5(3) . . ? Br2 O1 C1 5.9(14) . . ? Br2 C1 O1 5.8(13) . . ? Br2 C1 Pt1 179(5) . . ? O1 C1 Pt1 173(4) . . ? C7 C2 C3 110.1(6) . . ? C7 C2 P1 116.0(5) . . ? C3 C2 P1 113.9(5) . . ? C7 C2 H2 105.2 . . ? C3 C2 H2 105.2 . . ? P1 C2 H2 105.2 . . ? C2 C3 C4 109.5(6) . . ? C2 C3 H3A 109.8 . . ? C4 C3 H3A 109.8 . . ? C2 C3 H3B 109.8 . . ? C4 C3 H3B 109.8 . . ? H3A C3 H3B 108.2 . . ? C5 C4 C3 110.4(6) . . ? C5 C4 H4A 109.6 . . ? C3 C4 H4A 109.6 . . ? C5 C4 H4B 109.6 . . ? C3 C4 H4B 109.6 . . ? H4A C4 H4B 108.1 . . ? C4 C5 C6 111.6(6) . . ? C4 C5 H5A 109.3 . . ? C6 C5 H5A 109.3 . . ? C4 C5 H5B 109.3 . . ? C6 C5 H5B 109.3 . . ? H5A C5 H5B 108.0 . . ? C5 C6 C7 111.1(6) . . ? C5 C6 H6A 109.4 . . ? C7 C6 H6A 109.4 . . ? C5 C6 H6B 109.4 . . ? C7 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? C2 C7 C6 110.0(6) . . ? C2 C7 H7A 109.7 . . ? C6 C7 H7A 109.7 . . ? C2 C7 H7B 109.7 . . ? C6 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? C9 C8 C9 110.9(8) 7 . ? C9 C8 P1 112.1(5) 7 . ? C9 C8 P1 112.1(5) . . ? C9 C8 H8 107.1 7 . ? C9 C8 H8 107.1 . . ? P1 C8 H8 107.1 . . ? C8 C9 C10 110.5(6) . . ? C8 C9 H9A 109.5 . . ? C10 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 108.1 . . ? C11 C10 C9 111.4(7) . . ? C11 C10 H10A 109.4 . . ? C9 C10 H10A 109.4 . . ? C11 C10 H10B 109.4 . . ? C9 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? C10 C11 C10 111.5(8) . 7 ? C10 C11 H11A 109.3 . . ? C10 C11 H11A 109.3 7 . ? C10 C11 H11B 109.3 . . ? C10 C11 H11B 109.3 7 . ? H11A C11 H11B 108.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 Br2 O1 129(100) . . . . ? C1 Pt1 Br2 O1 157(12) 7 . . . ? P1 Pt1 Br2 O1 -2(16) . . . . ? Br2 Pt1 Br2 O1 158(15) 7 . . . ? Br1 Pt1 Br2 O1 -176(16) . . . . ? C1 Pt1 Br2 C1 29(100) 7 . . . ? P1 Pt1 Br2 C1 -130(100) . . . . ? Br2 Pt1 Br2 C1 30(100) 7 . . . ? Br1 Pt1 Br2 C1 55(100) . . . . ? C1 Pt1 P1 C2 23.7(13) . . . . ? C1 Pt1 P1 C2 -152.5(13) 7 . . . ? Br2 Pt1 P1 C2 24.0(2) . . . . ? Br2 Pt1 P1 C2 -152.7(2) 7 . . . ? Br1 Pt1 P1 C2 115.6(2) . . . . ? C1 Pt1 P1 C2 152.5(13) . . . 7 ? C1 Pt1 P1 C2 -23.7(13) 7 . . 7 ? Br2 Pt1 P1 C2 152.7(2) . . . 7 ? Br2 Pt1 P1 C2 -24.0(2) 7 . . 7 ? Br1 Pt1 P1 C2 -115.6(2) . . . 7 ? C1 Pt1 P1 C8 -91.9(13) . . . . ? C1 Pt1 P1 C8 91.9(13) 7 . . . ? Br2 Pt1 P1 C8 -91.63(5) . . . . ? Br2 Pt1 P1 C8 91.63(5) 7 . . . ? Br1 Pt1 P1 C8 0.0 . . . . ? Pt1 Br2 O1 C1 -4(19) . . . . ? Pt1 Br2 C1 O1 56(100) . . . . ? O1 Br2 C1 Pt1 -56(100) . . . . ? Br2 O1 C1 Pt1 170(46) . . . . ? C1 Pt1 C1 Br2 -152(100) 7 . . . ? P1 Pt1 C1 Br2 50(100) . . . . ? Br2 Pt1 C1 Br2 -151(100) 7 . . . ? Br1 Pt1 C1 Br2 -125(100) . . . . ? C1 Pt1 C1 O1 162(27) 7 . . . ? P1 Pt1 C1 O1 4(40) . . . . ? Br2 Pt1 C1 O1 -45(100) . . . . ? Br2 Pt1 C1 O1 163(33) 7 . . . ? Br1 Pt1 C1 O1 -170(40) . . . . ? C2 P1 C2 C7 60.9(7) 7 . . . ? C8 P1 C2 C7 -52.7(6) . . . . ? Pt1 P1 C2 C7 -170.5(5) . . . . ? C2 P1 C2 C3 -68.5(7) 7 . . . ? C8 P1 C2 C3 177.8(5) . . . . ? Pt1 P1 C2 C3 60.1(5) . . . . ? C7 C2 C3 C4 58.8(8) . . . . ? P1 C2 C3 C4 -168.9(5) . . . . ? C2 C3 C4 C5 -57.5(8) . . . . ? C3 C4 C5 C6 56.6(9) . . . . ? C4 C5 C6 C7 -56.3(9) . . . . ? C3 C2 C7 C6 -58.4(8) . . . . ? P1 C2 C7 C6 170.3(5) . . . . ? C5 C6 C7 C2 56.9(8) . . . . ? C2 P1 C8 C9 176.8(6) . . . 7 ? C2 P1 C8 C9 57.7(7) 7 . . 7 ? Pt1 P1 C8 C9 -62.7(6) . . . 7 ? C2 P1 C8 C9 -57.7(7) . . . . ? C2 P1 C8 C9 -176.8(6) 7 . . . ? Pt1 P1 C8 C9 62.7(6) . . . . ? C9 C8 C9 C10 -56.3(11) 7 . . . ? P1 C8 C9 C10 177.6(5) . . . . ? C8 C9 C10 C11 55.8(9) . . . . ? C9 C10 C11 C10 -55.6(11) . . . 7 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.567 _refine_diff_density_min -1.603 _refine_diff_density_rms 0.199