# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 186/1173 # The data files 1 and 3 are for the manuscript 8/05141K title as follows:- # Platinum Group Metal Complexes of Aryl Phosphine Ligands Containing Fluorous # Ponytails; Crystal Structures of [RhCl2(n5-C5Me5){P(4-c6h4c6f13)3}] and # cis- and trans-[PtCl2{P(4-c6h4c6f13)3}2] data_3 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C46 H27 Cl2 F39 P Rh' _chemical_formula_weight 1525.46 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 '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 7.911(3) _cell_length_b 45.183(13) _cell_length_c 15.330(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.43(1) _cell_angle_gamma 90.00 _cell_volume 5469.8(27) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 250 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.852 _exptl_crystal_density_method ? _exptl_crystal_F_000 2992 _exptl_absorpt_coefficient_mu 0.608 _exptl_absorpt_correction_type 'not applied' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Enraf Nonius FAST system' _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21472 _diffrn_reflns_av_R_equivalents 0.1835 _diffrn_reflns_av_sigmaI/netI 0.2303 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -49 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 24.99 _reflns_number_total 8258 _reflns_number_observed 3954 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXTL/PC ver5.0 (Sheldrick, 1996)' _computing_structure_refinement 'SHELXTL/PC ver5.0 (Sheldrick, 1996)' _computing_molecular_graphics 'SHELXTL/PC ver5.0 (Sheldrick, 1996)' _computing_publication_material 'SHELXTL/PC ver5.0 (Sheldrick, 1996)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^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 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8258 _refine_ls_number_parameters 676 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1588 _refine_ls_R_factor_obs 0.0787 _refine_ls_wR_factor_all 0.1828 _refine_ls_wR_factor_obs 0.1679 _refine_ls_goodness_of_fit_all 1.003 _refine_ls_goodness_of_fit_obs 1.390 _refine_ls_restrained_S_all 1.003 _refine_ls_restrained_S_obs 1.390 _refine_ls_shift/esd_max -0.036 _refine_ls_shift/esd_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Rh1 Rh 0.90790(9) 0.91596(2) -0.99330(5) 0.0243(2) Uani 1 d . . Cl1 Cl 0.6578(3) 0.88910(6) -0.9621(2) 0.0333(7) Uani 1 d . . Cl2 Cl 0.8336(3) 0.95850(6) -0.9103(2) 0.0335(7) Uani 1 d . . P1 P 1.0347(3) 0.89797(6) -0.8627(2) 0.0234(6) Uani 1 d . . C1 C 0.9224(13) 0.9446(2) -1.1100(6) 0.031(3) Uani 1 d . . C2 C 0.8256(11) 0.9186(3) -1.1330(6) 0.031(3) Uani 1 d . . C3 C 0.9299(12) 0.8933(2) -1.1165(6) 0.028(3) Uani 1 d . . C4 C 1.0969(11) 0.9036(2) -1.0864(6) 0.027(3) Uani 1 d . . C5 C 1.0878(12) 0.9349(2) -1.0800(6) 0.027(2) Uani 1 d . . C6 C 0.8622(12) 0.9750(2) -1.1200(7) 0.040(3) Uani 1 d . . H6A H 0.7457(12) 0.9749(2) -1.1413(7) 0.060 Uiso 1 calc R . H6B H 0.9289(12) 0.9852(2) -1.1607(7) 0.060 Uiso 1 calc R . H6C H 0.8725(12) 0.9848(2) -1.0644(7) 0.060 Uiso 1 calc R . C7 C 0.6449(11) 0.9181(3) -1.1705(6) 0.041(3) Uani 1 d . . H7A H 0.6026(11) 0.9380(3) -1.1752(6) 0.062 Uiso 1 calc R . H7B H 0.5765(11) 0.9069(3) -1.1328(6) 0.062 Uiso 1 calc R . H7C H 0.6406(11) 0.9091(3) -1.2274(6) 0.062 Uiso 1 calc R . C8 C 0.8804(13) 0.8619(3) -1.1366(7) 0.043(3) Uani 1 d . . H8A H 0.9729(13) 0.8490(3) -1.1193(7) 0.064 Uiso 1 calc R . H8B H 0.8534(13) 0.8599(3) -1.1982(7) 0.064 Uiso 1 calc R . H8C H 0.7833(13) 0.8568(3) -1.1051(7) 0.064 Uiso 1 calc R . C9 C 1.2522(11) 0.8847(2) -1.0765(7) 0.035(3) Uani 1 d . . H9A H 1.2210(11) 0.8642(2) -1.0842(7) 0.053 Uiso 1 calc R . H9B H 1.3058(11) 0.8874(2) -1.0193(7) 0.053 Uiso 1 calc R . H9C H 1.3292(11) 0.8902(2) -1.1198(7) 0.053 Uiso 1 calc R . C10 C 1.2340(11) 0.9561(2) -1.0579(6) 0.036(3) Uani 1 d . . H10A H 1.1922(11) 0.9760(2) -1.0580(6) 0.054 Uiso 1 calc R . H10B H 1.3171(11) 0.9542(2) -1.1008(6) 0.054 Uiso 1 calc R . H10C H 1.2849(11) 0.9514(2) -1.0012(6) 0.054 Uiso 1 calc R . C11 C 0.8975(7) 0.88770(14) -0.7753(3) 0.022(2) Uiso 1 d G . C12 C 0.7547(7) 0.90332(12) -0.7601(4) 0.029(2) Uiso 1 d G . C13 C 0.6528(6) 0.89678(14) -0.6915(4) 0.031(3) Uiso 1 d G . C14 C 0.6991(8) 0.87418(15) -0.6357(4) 0.039(3) Uiso 1 d G . C15 C 0.8416(8) 0.85767(13) -0.6495(4) 0.045(3) Uiso 1 d G . C16 C 0.9432(7) 0.86445(13) -0.7189(4) 0.041(3) Uiso 1 d G . H12A H 0.7240(10) 0.9190(2) -0.7971(5) 0.050 Uiso 1 d G . H13A H 0.5549(8) 0.9076(2) -0.6838(6) 0.050 Uiso 1 d G . H15A H 0.8706(12) 0.8419(2) -0.6126(5) 0.050 Uiso 1 d G . H16A H 1.0405(8) 0.8535(2) -0.7271(6) 0.050 Uiso 1 d G . C17 C 0.5913(16) 0.8666(3) -0.5590(8) 0.050(3) Uani 1 d . . F17A F 0.6929(9) 0.8564(2) -0.4897(4) 0.068(2) Uani 1 d . . F17B F 0.5168(9) 0.8912(2) -0.5288(5) 0.078(3) Uani 1 d . . C18 C 0.4668(17) 0.8433(3) -0.5812(10) 0.061(4) Uani 1 d . . F18A F 0.5399(11) 0.8185(2) -0.5971(5) 0.087(3) Uani 1 d . . F18B F 0.3793(10) 0.8518(3) -0.6542(6) 0.119(4) Uani 1 d . . C19 C 0.3171(19) 0.8370(4) -0.5154(11) 0.073(4) Uani 1 d . . F19A F 0.2367(13) 0.8118(3) -0.5490(6) 0.144(5) Uani 1 d . . F19B F 0.2105(11) 0.8588(3) -0.5209(6) 0.112(4) Uani 1 d . . C20 C 0.3710(19) 0.8313(3) -0.4241(9) 0.063(4) Uani 1 d . . F20A F 0.4906(10) 0.8107(2) -0.4197(6) 0.097(3) Uani 1 d . . F20B F 0.4310(9) 0.8562(2) -0.3860(5) 0.079(2) Uani 1 d . . C21 C 0.2171(23) 0.8202(3) -0.3638(10) 0.078(5) Uani 1 d . . F21A F 0.1467(13) 0.7970(3) -0.3973(7) 0.131(4) Uani 1 d . . F21B F 0.1068(14) 0.8425(3) -0.3579(11) 0.239(9) Uani 1 d . . C22 C 0.2728(36) 0.8141(4) -0.2738(13) 0.128(10) Uani 1 d . . F22A F 0.3631(18) 0.7884(4) -0.2753(8) 0.176(6) Uani 1 d . . F22B F 0.3742(23) 0.8320(3) -0.2352(7) 0.207(8) Uani 1 d . . F22C F 0.1408(12) 0.8071(2) -0.2297(6) 0.113(3) Uani 1 d . . C23 C 1.1799(7) 0.92461(12) -0.8077(4) 0.021(2) Uiso 1 d G . C24 C 1.1433(6) 0.93852(13) -0.7307(4) 0.029(2) Uiso 1 d G . C25 C 1.2446(7) 0.96169(13) -0.6981(3) 0.036(3) Uiso 1 d G . C26 C 1.3847(7) 0.97069(12) -0.7411(4) 0.027(2) Uiso 1 d G . C27 C 1.4249(6) 0.95639(12) -0.8177(4) 0.024(2) Uiso 1 d G . C28 C 1.3226(7) 0.93364(12) -0.8505(3) 0.021(2) Uiso 1 d G . H24A H 1.0509(8) 0.9324(2) -0.7006(5) 0.026 Uiso 1 d G . H25A H 1.2178(11) 0.9712(2) -0.6469(4) 0.026 Uiso 1 d G . H27A H 1.5198(8) 0.9621(2) -0.8465(5) 0.026 Uiso 1 d G . H28A H 1.3490(10) 0.9242(2) -0.9019(4) 0.026 Uiso 1 d G . C29 C 1.4887(13) 0.9967(2) -0.7089(7) 0.038(3) Uani 1 d . . F29A F 1.5406(7) 1.01248(14) -0.7766(4) 0.052(2) Uani 1 d . . F29B F 1.3944(8) 1.01539(15) -0.6617(5) 0.069(2) Uani 1 d . . C30 C 1.6413(14) 0.9887(3) -0.6510(8) 0.043(3) Uani 1 d . . F30A F 1.5987(12) 0.9721(2) -0.5860(5) 0.108(3) Uani 1 d . . F30B F 1.7449(8) 0.9722(2) -0.6979(5) 0.069(2) Uani 1 d . . C31 C 1.7544(22) 1.0136(3) -0.6080(14) 0.100(7) Uani 1 d . . F31A F 1.8951(13) 1.0010(2) -0.5727(7) 0.146(5) Uani 1 d . . F31B F 1.6501(14) 1.0271(3) -0.5354(5) 0.154(6) Uani 1 d . . C32 C 1.7982(23) 1.0390(5) -0.6395(14) 0.112(7) Uani 1 d . . F32A F 1.8678(11) 1.0265(2) -0.7205(6) 0.114(4) Uani 1 d . . F32B F 1.6663(11) 1.0568(2) -0.6703(7) 0.104(3) Uani 1 d . . C33 C 1.9173(32) 1.0636(6) -0.5727(25) 0.173(15) Uani 1 d . . F33A F 1.9633(15) 1.0543(2) -0.4904(7) 0.127(4) Uani 1 d . . F33B F 1.7951(15) 1.0858(4) -0.5382(10) 0.195(7) Uani 1 d . . C34 C 1.9931(40) 1.0770(9) -0.6213(15) 0.170(14) Uani 1 d . . F34A F 2.1094(12) 1.0495(4) -0.6248(11) 0.232(10) Uani 1 d . . F34B F 2.0889(15) 1.0971(3) -0.5586(11) 0.202(7) Uani 1 d . . F34C F 1.9565(16) 1.0867(3) -0.6878(8) 0.158(6) Uani 1 d . . C35 C 1.1566(7) 0.86420(11) -0.8771(4) 0.023(2) Uiso 1 d G . C36 C 1.3264(7) 0.86141(11) -0.8500(4) 0.023(2) Uiso 1 d G . C37 C 1.4139(5) 0.83566(13) -0.8651(4) 0.031(3) Uiso 1 d G . C38 C 1.3330(7) 0.81241(11) -0.9071(4) 0.026(2) Uiso 1 d G . C39 C 1.1620(7) 0.81476(11) -0.9335(4) 0.032(3) Uiso 1 d G . C40 C 1.0756(5) 0.84043(13) -0.9186(4) 0.033(3) Uiso 1 d G . H36A H 1.3819(9) 0.87709(14) -0.8213(5) 0.040 Uiso 1 d G . H37A H 1.5278(6) 0.8341(2) -0.8467(6) 0.040 Uiso 1 d G . H39A H 1.1063(9) 0.79893(14) -0.9614(6) 0.040 Uiso 1 d G . H40A H 0.9614(6) 0.8419(2) -0.9364(6) 0.040 Uiso 1 d G . C41 C 1.4314(12) 0.7848(2) -0.9288(7) 0.028(2) Uani 1 d . . F41A F 1.5471(7) 0.77880(14) -0.8618(4) 0.047(2) Uani 1 d . . F41B F 1.3288(8) 0.76099(13) -0.9379(4) 0.050(2) Uani 1 d . . C42 C 1.5296(13) 0.7875(2) -1.0125(7) 0.037(3) Uani 1 d . . F42A F 1.6045(9) 0.81348(13) -1.0140(5) 0.063(2) Uani 1 d . . F42B F 1.4124(8) 0.7862(2) -1.0802(4) 0.059(2) Uani 1 d . . C43 C 1.6649(14) 0.7636(3) -1.0270(7) 0.040(3) Uani 1 d . . F43A F 1.8039(8) 0.7705(2) -0.9738(4) 0.057(2) Uani 1 d . . F43B F 1.6106(8) 0.73747(13) -0.9996(5) 0.056(2) Uani 1 d . . C44 C 1.7222(14) 0.7611(3) -1.1194(8) 0.040(3) Uani 1 d . . F44A F 1.7362(9) 0.7873(2) -1.1540(4) 0.065(2) Uani 1 d . . F44B F 1.6062(8) 0.7458(2) -1.1682(4) 0.062(2) Uani 1 d . . C45 C 1.8923(16) 0.7436(3) -1.1275(9) 0.059(4) Uani 1 d . . F45A F 2.0232(9) 0.7625(2) -1.1006(5) 0.079(3) Uani 1 d . . F45B F 1.8981(8) 0.7202(2) -1.0731(5) 0.064(2) Uani 1 d . . C46 C 1.9347(19) 0.7338(4) -1.2178(10) 0.077(5) Uani 1 d . . F46A F 2.0884(10) 0.7239(2) -1.2185(6) 0.111(4) Uani 1 d . . F46B F 1.8345(11) 0.7101(2) -1.2402(5) 0.085(3) Uani 1 d . . F46C F 1.9038(11) 0.7542(2) -1.2772(5) 0.087(3) Uani 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0162(4) 0.0278(4) 0.0294(5) 0.0030(4) 0.0056(3) -0.0012(4) Cl1 0.0178(14) 0.043(2) 0.040(2) 0.0027(13) 0.0068(11) -0.0098(11) Cl2 0.035(2) 0.0260(15) 0.042(2) 0.0039(12) 0.0168(12) 0.0026(11) P1 0.0171(15) 0.024(2) 0.029(2) 0.0019(12) 0.0049(11) -0.0023(11) C1 0.035(7) 0.042(8) 0.016(6) 0.009(5) 0.007(5) -0.012(5) C2 0.013(6) 0.052(8) 0.030(6) 0.011(6) 0.001(4) 0.001(5) C3 0.016(6) 0.044(8) 0.025(6) -0.003(5) 0.006(4) -0.005(5) C4 0.017(6) 0.047(7) 0.018(6) 0.000(5) 0.013(4) 0.001(5) C5 0.021(6) 0.035(7) 0.025(6) 0.002(5) 0.006(4) 0.000(5) C6 0.036(7) 0.046(8) 0.039(7) 0.009(6) 0.007(5) -0.003(5) C7 0.035(7) 0.052(8) 0.035(7) 0.003(6) -0.003(5) -0.001(6) C8 0.048(8) 0.047(8) 0.033(7) -0.009(6) 0.005(5) -0.006(6) C9 0.023(6) 0.042(7) 0.042(7) 0.004(6) 0.009(5) -0.002(5) C10 0.020(6) 0.051(8) 0.038(7) 0.006(6) 0.004(5) -0.008(5) C17 0.058(9) 0.047(9) 0.049(9) 0.013(7) 0.026(7) 0.008(7) F17A 0.068(5) 0.106(7) 0.029(4) 0.013(4) 0.009(4) -0.019(4) F17B 0.096(6) 0.041(5) 0.105(6) -0.006(4) 0.076(5) -0.001(4) C18 0.054(9) 0.062(11) 0.069(11) 0.010(9) 0.018(8) -0.014(8) F18A 0.114(7) 0.056(6) 0.099(7) -0.019(5) 0.070(5) -0.027(5) F18B 0.071(6) 0.204(12) 0.080(7) 0.051(7) -0.005(5) -0.064(7) C19 0.057(11) 0.069(12) 0.092(13) 0.024(10) 0.006(9) -0.013(9) F19A 0.166(10) 0.160(11) 0.117(8) -0.053(8) 0.083(7) -0.115(9) F19B 0.072(6) 0.157(11) 0.111(8) 0.025(7) 0.034(5) 0.007(7) C20 0.098(12) 0.039(9) 0.055(10) 0.001(7) 0.017(8) 0.004(8) F20A 0.090(6) 0.066(6) 0.141(8) 0.024(5) 0.063(5) 0.044(5) F20B 0.088(6) 0.074(6) 0.080(6) -0.012(5) 0.044(5) -0.020(5) C21 0.127(15) 0.045(10) 0.069(12) 0.006(8) 0.058(10) -0.003(10) F21A 0.152(9) 0.135(10) 0.109(8) 0.028(8) 0.045(7) -0.070(8) F21B 0.140(10) 0.198(14) 0.401(21) 0.205(14) 0.199(12) 0.125(10) C22 0.274(30) 0.054(13) 0.070(15) -0.001(11) 0.107(17) -0.012(16) F22A 0.230(14) 0.172(14) 0.130(11) 0.022(10) 0.047(9) 0.063(12) F22B 0.400(22) 0.144(13) 0.085(9) -0.010(8) 0.073(11) -0.148(15) F22C 0.152(8) 0.109(8) 0.089(6) 0.032(6) 0.087(6) 0.003(6) C29 0.040(7) 0.036(7) 0.038(7) -0.001(6) 0.013(5) 0.004(5) F29A 0.050(4) 0.044(4) 0.058(4) 0.022(3) -0.019(3) -0.027(3) F29B 0.039(4) 0.047(5) 0.121(7) -0.044(4) 0.018(4) -0.007(3) C30 0.051(8) 0.040(8) 0.036(8) -0.005(6) -0.008(6) -0.005(6) F30A 0.144(8) 0.120(9) 0.053(5) 0.041(6) -0.041(5) -0.039(7) F30B 0.036(4) 0.056(5) 0.112(6) -0.037(5) -0.023(4) 0.014(3) C31 0.093(13) 0.027(9) 0.168(20) -0.018(11) -0.079(13) -0.005(9) F31A 0.148(9) 0.086(8) 0.189(11) -0.030(8) -0.135(9) 0.010(6) F31B 0.170(10) 0.243(15) 0.053(6) -0.058(8) 0.040(6) -0.100(10) C32 0.095(15) 0.084(16) 0.149(20) 0.009(14) -0.066(14) -0.045(12) F32A 0.102(7) 0.144(10) 0.101(7) -0.056(7) 0.049(6) -0.038(6) F32B 0.087(7) 0.051(6) 0.167(10) 0.002(6) -0.050(6) -0.019(5) C33 0.121(22) 0.151(26) 0.240(37) 0.135(26) -0.052(22) -0.032(18) F33A 0.195(12) 0.109(9) 0.077(7) -0.006(7) 0.011(7) -0.057(8) F33B 0.110(9) 0.206(16) 0.267(18) -0.123(14) -0.004(10) 0.027(10) C34 0.213(31) 0.250(42) 0.049(14) 0.035(20) 0.012(16) -0.017(30) F34A 0.053(7) 0.260(19) 0.379(23) -0.213(17) -0.022(9) 0.027(8) F34B 0.169(11) 0.114(10) 0.311(18) -0.037(11) -0.078(12) -0.095(9) F34C 0.200(12) 0.165(12) 0.106(9) 0.044(9) -0.016(9) -0.117(11) C41 0.027(6) 0.017(6) 0.040(7) -0.002(5) -0.002(5) -0.008(5) F41A 0.053(4) 0.044(4) 0.043(4) 0.007(3) 0.007(3) 0.021(3) F41B 0.055(4) 0.021(4) 0.077(5) -0.005(3) 0.024(3) -0.005(3) C42 0.046(8) 0.023(7) 0.043(8) -0.009(5) 0.002(6) 0.008(5) F42A 0.085(5) 0.029(4) 0.079(5) -0.011(4) 0.051(4) -0.014(4) F42B 0.049(4) 0.085(6) 0.043(4) 0.003(4) 0.000(3) 0.025(4) C43 0.046(8) 0.036(8) 0.037(7) 0.000(6) 0.003(6) -0.004(6) F43A 0.040(4) 0.076(5) 0.055(5) -0.020(4) 0.005(3) 0.001(3) F43B 0.063(4) 0.026(4) 0.083(5) 0.012(4) 0.033(4) 0.009(3) C44 0.037(8) 0.034(8) 0.049(8) -0.001(6) -0.001(6) -0.002(6) F44A 0.094(6) 0.049(5) 0.056(5) 0.009(4) 0.034(4) 0.013(4) F44B 0.047(4) 0.078(6) 0.059(5) -0.008(4) -0.006(3) 0.006(4) C45 0.051(9) 0.064(11) 0.062(10) -0.021(8) 0.008(7) 0.001(7) F45A 0.057(5) 0.110(8) 0.070(6) -0.032(5) 0.016(4) -0.013(5) F45B 0.065(5) 0.060(5) 0.067(5) 0.001(4) 0.007(4) 0.022(4) C46 0.070(12) 0.098(15) 0.065(12) -0.034(11) 0.012(8) 0.004(10) F46A 0.070(6) 0.170(10) 0.094(7) -0.039(7) 0.017(5) 0.044(6) F46B 0.100(6) 0.082(7) 0.072(6) -0.036(5) -0.009(5) 0.021(5) F46C 0.115(7) 0.093(7) 0.055(6) 0.002(5) 0.034(5) 0.011(6) _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 Rh1 C3 2.164(9) . ? Rh1 C5 2.179(9) . ? Rh1 C4 2.201(8) . ? Rh1 C2 2.203(9) . ? Rh1 C1 2.215(9) . ? Rh1 P1 2.332(3) . ? Rh1 Cl1 2.393(2) . ? Rh1 Cl2 2.398(3) . ? P1 C35 1.825(5) . ? P1 C11 1.833(5) . ? P1 C23 1.834(5) . ? C1 C5 1.429(13) . ? C1 C2 1.434(14) . ? C1 C6 1.459(14) . ? C2 C3 1.421(14) . ? C2 C7 1.509(12) . ? C3 C4 1.449(13) . ? C3 C8 1.499(14) . ? C4 C5 1.420(14) . ? C4 C9 1.497(13) . ? C5 C10 1.525(13) . ? C11 C12 1.36 . ? C11 C16 1.39 . ? C12 C13 1.39 . ? C13 C14 1.37 . ? C14 C15 1.38 . ? C14 C17 1.532(11) . ? C15 C16 1.41 . ? C17 F17B 1.351(13) . ? C17 F17A 1.373(13) . ? C17 C18 1.47(2) . ? C18 F18A 1.29(2) . ? C18 F18B 1.336(15) . ? C18 C19 1.63(2) . ? C19 F19B 1.29(2) . ? C19 F19A 1.39(2) . ? C19 C20 1.46(2) . ? C20 F20A 1.326(15) . ? C20 F20B 1.341(15) . ? C20 C21 1.65(2) . ? C21 F21A 1.28(2) . ? C21 F21B 1.34(2) . ? C21 C22 1.45(3) . ? C22 F22B 1.26(2) . ? C22 F22C 1.32(2) . ? C22 F22A 1.36(2) . ? C23 C24 1.38 . ? C23 C28 1.40 . ? C24 C25 1.39 . ? C25 C26 1.38 . ? C26 C27 1.39 . ? C26 C29 1.502(12) . ? C27 C28 1.38 . ? C29 F29A 1.343(11) . ? C29 F29B 1.362(11) . ? C29 C30 1.499(14) . ? C30 F30A 1.309(13) . ? C30 F30B 1.349(12) . ? C30 C31 1.56(2) . ? C31 C32 1.30(2) . ? C31 F31A 1.34(2) . ? C31 F31B 1.55(2) . ? C32 F32B 1.38(2) . ? C32 F32A 1.50(2) . ? C32 C33 1.75(3) . ? C33 C34 1.16(3) . ? C33 F33A 1.36(3) . ? C33 F33B 1.51(4) . ? C33 F34A 1.87(4) . ? C34 F34C 1.13(2) . ? C34 F34B 1.49(3) . ? C34 F34A 1.55(4) . ? C35 C40 1.39 . ? C35 C36 1.39 . ? C36 C37 1.38 . ? C37 C38 1.37 . ? C38 C39 1.39 . ? C38 C41 1.517(11) . ? C39 C40 1.37 . ? C41 F41B 1.350(11) . ? C41 F41A 1.362(11) . ? C41 C42 1.544(14) . ? C42 F42A 1.314(12) . ? C42 F42B 1.350(11) . ? C42 C43 1.547(14) . ? C43 F43B 1.333(12) . ? C43 F43A 1.366(12) . ? C43 C44 1.517(15) . ? C44 F44A 1.306(12) . ? C44 F44B 1.341(12) . ? C44 C45 1.57(2) . ? C45 F45B 1.346(15) . ? C45 F45A 1.384(14) . ? C45 C46 1.51(2) . ? C46 F46A 1.30(2) . ? C46 F46C 1.31(2) . ? C46 F46B 1.36(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 Rh1 C5 64.1(4) . . ? C3 Rh1 C4 38.8(3) . . ? C5 Rh1 C4 37.8(4) . . ? C3 Rh1 C2 38.0(4) . . ? C5 Rh1 C2 63.4(3) . . ? C4 Rh1 C2 63.6(3) . . ? C3 Rh1 C1 63.9(4) . . ? C5 Rh1 C1 37.9(3) . . ? C4 Rh1 C1 63.5(4) . . ? C2 Rh1 C1 37.9(4) . . ? C3 Rh1 P1 122.1(3) . . ? C5 Rh1 P1 113.4(3) . . ? C4 Rh1 P1 101.2(3) . . ? C2 Rh1 P1 160.1(3) . . ? C1 Rh1 P1 148.9(3) . . ? C3 Rh1 Cl1 92.6(3) . . ? C5 Rh1 Cl1 154.0(3) . . ? C4 Rh1 Cl1 127.1(3) . . ? C2 Rh1 Cl1 91.2(3) . . ? C1 Rh1 Cl1 122.7(3) . . ? P1 Rh1 Cl1 88.28(9) . . ? C3 Rh1 Cl2 151.3(3) . . ? C5 Rh1 Cl2 101.5(3) . . ? C4 Rh1 Cl2 138.2(3) . . ? C2 Rh1 Cl2 113.9(3) . . ? C1 Rh1 Cl2 89.3(3) . . ? P1 Rh1 Cl2 86.00(9) . . ? Cl1 Rh1 Cl2 93.95(9) . . ? C35 P1 C11 102.5(3) . . ? C35 P1 C23 106.4(3) . . ? C11 P1 C23 102.3(3) . . ? C35 P1 Rh1 113.0(2) . . ? C11 P1 Rh1 118.2(2) . . ? C23 P1 Rh1 113.0(2) . . ? C5 C1 C2 107.1(9) . . ? C5 C1 C6 127.5(9) . . ? C2 C1 C6 125.4(10) . . ? C5 C1 Rh1 69.7(6) . . ? C2 C1 Rh1 70.6(5) . . ? C6 C1 Rh1 127.0(7) . . ? C3 C2 C1 108.5(8) . . ? C3 C2 C7 125.7(11) . . ? C1 C2 C7 125.8(10) . . ? C3 C2 Rh1 69.5(5) . . ? C1 C2 Rh1 71.5(5) . . ? C7 C2 Rh1 126.0(6) . . ? C2 C3 C4 108.0(9) . . ? C2 C3 C8 125.6(9) . . ? C4 C3 C8 126.1(10) . . ? C2 C3 Rh1 72.5(6) . . ? C4 C3 Rh1 72.0(5) . . ? C8 C3 Rh1 126.3(7) . . ? C5 C4 C3 107.0(9) . . ? C5 C4 C9 127.3(9) . . ? C3 C4 C9 125.2(10) . . ? C5 C4 Rh1 70.3(5) . . ? C3 C4 Rh1 69.3(5) . . ? C9 C4 Rh1 131.7(7) . . ? C4 C5 C1 109.4(9) . . ? C4 C5 C10 126.9(9) . . ? C1 C5 C10 123.1(9) . . ? C4 C5 Rh1 71.9(5) . . ? C1 C5 Rh1 72.4(5) . . ? C10 C5 Rh1 128.8(7) . . ? C12 C11 C16 118.1 . . ? C12 C11 P1 121.8(3) . . ? C16 C11 P1 120.0(3) . . ? C11 C12 C13 122.8 . . ? C14 C13 C12 119.0 . . ? C13 C14 C15 119.9 . . ? C13 C14 C17 120.4(6) . . ? C15 C14 C17 119.7(6) . . ? C14 C15 C16 120.6 . . ? C11 C16 C15 119.6 . . ? F17B C17 F17A 105.0(10) . . ? F17B C17 C18 111.6(11) . . ? F17A C17 C18 106.9(11) . . ? F17B C17 C14 110.8(9) . . ? F17A C17 C14 110.0(9) . . ? C18 C17 C14 112.2(10) . . ? F18A C18 F18B 107.9(13) . . ? F18A C18 C17 111.5(11) . . ? F18B C18 C17 107.2(12) . . ? F18A C18 C19 108.5(11) . . ? F18B C18 C19 102.1(11) . . ? C17 C18 C19 118.9(12) . . ? F19B C19 F19A 108.5(13) . . ? F19B C19 C20 110.4(14) . . ? F19A C19 C20 108.2(13) . . ? F19B C19 C18 108.8(12) . . ? F19A C19 C18 104.3(12) . . ? C20 C19 C18 116.3(12) . . ? F20A C20 F20B 109.5(12) . . ? F20A C20 C19 109.8(12) . . ? F20B C20 C19 110.1(12) . . ? F20A C20 C21 107.9(11) . . ? F20B C20 C21 105.3(11) . . ? C19 C20 C21 114.0(13) . . ? F21A C21 F21B 111.9(18) . . ? F21A C21 C22 109.0(14) . . ? F21B C21 C22 104.0(15) . . ? F21A C21 C20 110.0(12) . . ? F21B C21 C20 108.5(11) . . ? C22 C21 C20 113.5(16) . . ? F22B C22 F22C 114.5(15) . . ? F22B C22 F22A 103.6(26) . . ? F22C C22 F22A 103.6(14) . . ? F22B C22 C21 118.2(16) . . ? F22C C22 C21 109.3(22) . . ? F22A C22 C21 106.1(14) . . ? C24 C23 C28 118.9 . . ? C24 C23 P1 122.2(3) . . ? C28 C23 P1 118.4(3) . . ? C23 C24 C25 120.2 . . ? C26 C25 C24 120.7 . . ? C25 C26 C27 119.6 . . ? C25 C26 C29 120.8(5) . . ? C27 C26 C29 119.5(5) . . ? C28 C27 C26 119.5 . . ? C27 C28 C23 121.1 . . ? F29A C29 F29B 106.5(9) . . ? F29A C29 C30 108.2(8) . . ? F29B C29 C30 106.4(9) . . ? F29A C29 C26 110.3(8) . . ? F29B C29 C26 110.6(7) . . ? C30 C29 C26 114.3(9) . . ? F30A C30 F30B 106.2(11) . . ? F30A C30 C29 110.8(10) . . ? F30B C30 C29 108.2(9) . . ? F30A C30 C31 105.1(12) . . ? F30B C30 C31 105.9(11) . . ? C29 C30 C31 119.8(11) . . ? C32 C31 F31A 107.1(16) . . ? C32 C31 F31B 94.9(16) . . ? F31A C31 F31B 110.1(15) . . ? C32 C31 C30 129.8(17) . . ? F31A C31 C30 107.7(11) . . ? F31B C31 C30 105.7(13) . . ? C31 C32 F32B 115.4(16) . . ? C31 C32 F32A 95.5(18) . . ? F32B C32 F32A 104.1(14) . . ? C31 C32 C33 119.4(18) . . ? F32B C32 C33 101.5(16) . . ? F32A C32 C33 120.9(18) . . ? C34 C33 F33A 129.8(27) . . ? C34 C33 F33B 104.1(29) . . ? F33A C33 F33B 91.3(28) . . ? C34 C33 C32 103.9(35) . . ? F33A C33 C32 116.8(17) . . ? F33B C33 C32 107.1(16) . . ? C34 C33 F34A 55.8(28) . . ? F33A C33 F34A 96.4(16) . . ? F33B C33 F34A 158.3(19) . . ? C32 C33 F34A 87.5(21) . . ? F34C C34 C33 131.9(36) . . ? F34C C34 F34B 116.0(32) . . ? C33 C34 F34B 99.6(25) . . ? F34C C34 F34A 113.5(24) . . ? C33 C34 F34A 86.2(33) . . ? F34B C34 F34A 103.3(20) . . ? C34 F34A C33 38.0(11) . . ? C40 C35 C36 118.7 . . ? C40 C35 P1 118.0(3) . . ? C36 C35 P1 123.3(3) . . ? C37 C36 C35 120.8 . . ? C38 C37 C36 120.0 . . ? C37 C38 C39 119.8 . . ? C37 C38 C41 120.1(5) . . ? C39 C38 C41 120.0(5) . . ? C40 C39 C38 120.0 . . ? C39 C40 C35 120.7 . . ? F41B C41 F41A 106.9(8) . . ? F41B C41 C38 111.4(7) . . ? F41A C41 C38 109.2(7) . . ? F41B C41 C42 107.9(8) . . ? F41A C41 C42 107.1(8) . . ? C38 C41 C42 114.0(8) . . ? F42A C42 F42B 108.5(10) . . ? F42A C42 C41 109.6(8) . . ? F42B C42 C41 106.2(8) . . ? F42A C42 C43 107.7(9) . . ? F42B C42 C43 107.9(8) . . ? C41 C42 C43 116.8(9) . . ? F43B C43 F43A 106.1(9) . . ? F43B C43 C44 110.3(9) . . ? F43A C43 C44 107.5(9) . . ? F43B C43 C42 109.6(9) . . ? F43A C43 C42 107.1(9) . . ? C44 C43 C42 115.8(9) . . ? F44A C44 F44B 108.2(9) . . ? F44A C44 C43 110.3(9) . . ? F44B C44 C43 109.1(9) . . ? F44A C44 C45 109.2(10) . . ? F44B C44 C45 105.0(9) . . ? C43 C44 C45 114.7(10) . . ? F45B C45 F45A 107.5(11) . . ? F45B C45 C46 109.7(13) . . ? F45A C45 C46 104.5(11) . . ? F45B C45 C44 110.0(10) . . ? F45A C45 C44 107.3(10) . . ? C46 C45 C44 117.3(12) . . ? F46A C46 F46C 111.9(14) . . ? F46A C46 F46B 104.9(14) . . ? F46C C46 F46B 107.2(13) . . ? F46A C46 C45 111.6(13) . . ? F46C C46 C45 113.0(15) . . ? F46B C46 C45 107.7(13) . . ? _refine_diff_density_max 0.808 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.110 # = END data_16 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C108 H36 Cl3 F117 P3 Pt1.50' _chemical_formula_weight 4048.26 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 18.254(2) _cell_length_b 19.180(2) _cell_length_c 20.290(2) _cell_angle_alpha 101.17(1) _cell_angle_beta 100.47(1) _cell_angle_gamma 92.76(1) _cell_volume 6827.5(12) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 34 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 12.50 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.66 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.31 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.969 _exptl_crystal_density_method ? _exptl_crystal_F_000 3900 _exptl_absorpt_coefficient_mu 1.838 _exptl_absorpt_correction_type 'psi scan (XEMP; SHELXTL/PC ver5.0)' _exptl_absorpt_correction_T_min 0.586 _exptl_absorpt_correction_T_max 0.759 _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4 diffractometer' _diffrn_measurement_method 'omega scan' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2 _diffrn_reflns_number 30707 _diffrn_reflns_av_R_equivalents 0.0433 _diffrn_reflns_av_sigmaI/netI 0.1096 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.48 _diffrn_reflns_theta_max 26.90 _reflns_number_total 27923 _reflns_number_observed 17725 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'XSCANS (Fait, 1991)' _computing_cell_refinement 'XSCANS (Fait, 1991)' _computing_data_reduction 'XSCANS (Fait, 1991)' _computing_structure_solution 'SHELXTL/PC ver5.0 (Sheldrick, 1996)' _computing_structure_refinement 'SHELXTL/PC ver5.0 (Sheldrick, 1996)' _computing_molecular_graphics 'SHELXTL/PC ver5.0 (Sheldrick, 1996)' _computing_publication_material 'SHELXTL/PC ver5.0 (Sheldrick, 1996)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+70.7680P] 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 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27920 _refine_ls_number_parameters 1189 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.1387 _refine_ls_R_factor_obs 0.0816 _refine_ls_wR_factor_all 0.2164 _refine_ls_wR_factor_obs 0.1817 _refine_ls_goodness_of_fit_all 1.035 _refine_ls_goodness_of_fit_obs 1.098 _refine_ls_restrained_S_all 1.036 _refine_ls_restrained_S_obs 1.098 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt -0.04561(2) -0.04431(2) 0.84619(2) 0.01938(10) Uani 1 d . . Cl1 Cl 0.08343(14) -0.01071(14) 0.87649(14) 0.0329(6) Uani 1 d . . Cl2 Cl -0.06071(15) 0.07656(12) 0.85290(13) 0.0280(5) Uani 1 d . . P1 P -0.02340(15) -0.15817(14) 0.85003(13) 0.0229(5) Uani 1 d . . P2 P -0.17124(14) -0.06274(14) 0.80766(12) 0.0216(5) Uani 1 d . . C1 C 0.0659(6) -0.1705(5) 0.9044(5) 0.026(2) Uiso 1 d . . C2 C 0.1252(6) -0.1912(6) 0.8762(6) 0.030(2) Uiso 1 d . . H2A H 0.1210(6) -0.1980(6) 0.8290(6) 0.036 Uiso 1 calc R . C3 C 0.1932(6) -0.2025(6) 0.9170(5) 0.030(2) Uiso 1 d . . H3A H 0.2330(6) -0.2171(6) 0.8965(5) 0.036 Uiso 1 calc R . C4 C 0.2007(6) -0.1918(6) 0.9881(5) 0.031(2) Uiso 1 d . . C5 C 0.1411(6) -0.1702(6) 1.0179(6) 0.030(2) Uiso 1 d . . H5A H 0.1455(6) -0.1622(6) 1.0652(6) 0.036 Uiso 1 calc R . C6 C 0.0733(6) -0.1602(6) 0.9759(5) 0.031(2) Uiso 1 d . . H6A H 0.0329(6) -0.1466(6) 0.9959(5) 0.037 Uiso 1 calc R . C7 C 0.2714(7) -0.2036(7) 1.0328(6) 0.042(3) Uiso 1 d . . C8 C 0.2707(7) -0.2768(7) 1.0543(6) 0.041(3) Uiso 1 d . . C9 C 0.3400(8) -0.2860(7) 1.1105(7) 0.048(3) Uiso 1 d . . C10 C 0.3486(10) -0.3642(9) 1.1207(9) 0.067(4) Uiso 1 d . . C11 C 0.2862(9) -0.4056(8) 1.1345(8) 0.057(4) Uiso 1 d . . C12 C 0.3109(11) -0.4736(10) 1.1662(10) 0.076(5) Uiso 1 d . . F1 F 0.2878(4) -0.1527(4) 1.0935(4) 0.047(2) Uiso 1 d . . F2 F 0.3299(4) -0.1961(4) 1.0019(4) 0.049(2) Uiso 1 d . . F3 F 0.2073(4) -0.2885(4) 1.0774(4) 0.046(2) Uiso 1 d . . F4 F 0.2666(4) -0.3256(4) 0.9954(4) 0.055(2) Uiso 1 d . . F5 F 0.3329(5) -0.2485(4) 1.1702(4) 0.063(2) Uiso 1 d . . F6 F 0.4025(5) -0.2615(5) 1.0948(5) 0.069(2) Uiso 1 d . . F7 F 0.4124(5) -0.3578(5) 1.1770(4) 0.067(2) Uiso 1 d . . F8 F 0.3681(6) -0.4011(5) 1.0639(5) 0.083(3) Uiso 1 d . . F9 F 0.2361(5) -0.4292(5) 1.0792(4) 0.069(2) Uani 1 d . . F10 F 0.2555(5) -0.3665(5) 1.1825(5) 0.075(3) Uani 1 d . . F11 F 0.3453(6) -0.4547(5) 1.2323(5) 0.089(3) Uani 1 d . . F12 F 0.3558(9) -0.5088(6) 1.1332(6) 0.126(5) Uani 1 d . . F13 F 0.2518(8) -0.5160(5) 1.1634(6) 0.117(5) Uani 1 d . . C13 C -0.0902(6) -0.2038(5) 0.8899(5) 0.027(2) Uiso 1 d . . C14 C -0.1076(6) -0.1627(6) 0.9484(6) 0.033(2) Uiso 1 d . . H14A H -0.0899(6) -0.1148(6) 0.9612(6) 0.039 Uiso 1 calc R . C15 C -0.1507(7) -0.1911(7) 0.9885(6) 0.042(3) Uiso 1 d . . H15A H -0.1614(7) -0.1631(7) 1.0279(6) 0.051 Uiso 1 calc R . C16 C -0.1775(8) -0.2632(7) 0.9677(7) 0.051(3) Uiso 1 d . . C17 C -0.1619(8) -0.3047(8) 0.9083(7) 0.050(3) Uiso 1 d . . H17A H -0.1809(8) -0.3522(8) 0.8944(7) 0.060 Uiso 1 calc R . C18 C -0.1177(7) -0.2751(6) 0.8696(6) 0.039(3) Uiso 1 d . . H18A H -0.1067(7) -0.3030(6) 0.8303(6) 0.047 Uiso 1 calc R . C19 C -0.2218(9) -0.2995(8) 1.0138(8) 0.057(4) Uiso 1 d . . C20 C -0.3019(9) -0.2922(8) 0.9932(8) 0.057(4) Uiso 1 d . . C21 C -0.3583(10) -0.3162(10) 1.0453(9) 0.071(5) Uiso 1 d . . C22 C -0.3524(10) -0.3825(10) 1.0637(9) 0.073(5) Uiso 1 d . . C23 C -0.4192(14) -0.4070(13) 1.1013(12) 0.100(7) Uiso 1 d . . C24 C -0.4048(14) -0.4658(14) 1.1356(14) 0.104(7) Uiso 1 d . . F14 F -0.2072(5) -0.3682(5) 1.0122(4) 0.066(2) Uiso 1 d . . F15 F -0.1971(5) -0.2662(5) 1.0830(5) 0.071(2) Uiso 1 d . . F16 F -0.3260(5) -0.3358(5) 0.9310(4) 0.063(2) Uiso 1 d . . F17 F -0.3133(6) -0.2270(5) 0.9885(5) 0.079(3) Uiso 1 d . . F18 F -0.3390(7) -0.2625(6) 1.0998(6) 0.103(4) Uiso 1 d . . F19 F -0.4261(8) -0.3090(7) 1.0099(7) 0.119(4) Uiso 1 d . . F20 F -0.2876(6) -0.3826(6) 1.1103(6) 0.092(3) Uiso 1 d . . F21 F -0.3490(5) -0.4337(5) 1.0097(5) 0.078(3) Uiso 1 d . . F22 F -0.4322(7) -0.3514(6) 1.1459(7) 0.122(5) Uani 1 d . . F23 F -0.4780(7) -0.4294(8) 1.0496(8) 0.132(5) Uani 1 d . . F24 F -0.3781(10) -0.5194(7) 1.1015(8) 0.152(7) Uani 1 d . . F25 F -0.3513(10) -0.4428(10) 1.1965(8) 0.156(6) Uani 1 d . . F26 F -0.4674(9) -0.4874(8) 1.1564(8) 0.154(6) Uani 1 d . . C25 C -0.0195(6) -0.2119(5) 0.7658(5) 0.025(2) Uiso 1 d . . C26 C -0.0224(6) -0.1765(6) 0.7109(5) 0.027(2) Uiso 1 d . . H26A H -0.0305(6) -0.1284(6) 0.7177(5) 0.033 Uiso 1 calc R . C27 C -0.0135(6) -0.2121(6) 0.6468(6) 0.033(2) Uiso 1 d . . H27A H -0.0161(6) -0.1885(6) 0.6106(6) 0.040 Uiso 1 calc R . C28 C -0.0004(6) -0.2843(6) 0.6379(5) 0.031(2) Uiso 1 d . . C29 C 0.0032(6) -0.3194(6) 0.6930(5) 0.032(2) Uiso 1 d . . H29A H 0.0113(6) -0.3676(6) 0.6863(5) 0.039 Uiso 1 calc R . C30 C -0.0051(6) -0.2837(5) 0.7569(5) 0.029(2) Uiso 1 d . . H30A H -0.0012(6) -0.3070(5) 0.7933(5) 0.034 Uiso 1 calc R . C31 C 0.0099(7) -0.3230(6) 0.5689(6) 0.039(3) Uiso 1 d . . C32 C -0.0648(6) -0.3628(6) 0.5229(6) 0.033(2) Uiso 1 d . . C33 C -0.0619(7) -0.3983(7) 0.4473(6) 0.041(3) Uiso 1 d . . C34 C -0.1335(7) -0.4483(6) 0.4081(6) 0.038(3) Uiso 1 d . . C35 C -0.1380(8) -0.4701(7) 0.3299(7) 0.050(3) Uiso 1 d . . C36 C -0.1956(9) -0.5353(9) 0.2922(8) 0.062(4) Uiso 1 d . . F27 F 0.0602(4) -0.3710(4) 0.5770(4) 0.052(2) Uiso 1 d . . F28 F 0.0362(4) -0.2775(4) 0.5325(4) 0.055(2) Uiso 1 d . . F29 F -0.0859(4) -0.4158(4) 0.5533(3) 0.043(2) Uiso 1 d . . F30 F -0.1169(4) -0.3176(4) 0.5219(4) 0.052(2) Uiso 1 d . . F31 F -0.0030(4) -0.4344(4) 0.4479(4) 0.053(2) Uiso 1 d . . F32 F -0.0559(5) -0.3447(4) 0.4118(4) 0.061(2) Uiso 1 d . . F33 F -0.1347(4) -0.5076(4) 0.4336(4) 0.054(2) Uiso 1 d . . F34 F -0.1939(5) -0.4159(4) 0.4183(4) 0.063(2) Uiso 1 d . . F35 F -0.1551(7) -0.4157(5) 0.2994(4) 0.095(4) Uani 1 d . . F36 F -0.0721(6) -0.4882(6) 0.3182(4) 0.087(3) Uani 1 d . . F37 F -0.2611(6) -0.5270(6) 0.3082(5) 0.091(3) Uani 1 d . . F38 F -0.2055(6) -0.5421(6) 0.2254(4) 0.089(3) Uani 1 d . . F39 F -0.1733(6) -0.5948(4) 0.3085(5) 0.084(3) Uani 1 d . . C37 C -0.2014(5) -0.0052(5) 0.7466(5) 0.021(2) Uiso 1 d . . C38 C -0.1726(6) -0.0105(5) 0.6863(5) 0.024(2) Uiso 1 d . . H38A H -0.1356(6) -0.0412(5) 0.6789(5) 0.029 Uiso 1 calc R . C39 C -0.1984(6) 0.0294(5) 0.6369(5) 0.026(2) Uiso 1 d . . H39A H -0.1813(6) 0.0223(5) 0.5958(5) 0.031 Uiso 1 calc R . C40 C -0.2486(6) 0.0785(5) 0.6492(5) 0.025(2) Uiso 1 d . . C41 C -0.2738(6) 0.0876(6) 0.7106(6) 0.033(2) Uiso 1 d . . H41A H -0.3064(6) 0.1224(6) 0.7200(6) 0.039 Uiso 1 calc R . C42 C -0.2512(6) 0.0454(5) 0.7591(5) 0.028(2) Uiso 1 d . . H42A H -0.2699(6) 0.0516(5) 0.7994(5) 0.033 Uiso 1 calc R . C43 C -0.2770(6) 0.1237(6) 0.5968(5) 0.030(2) Uiso 1 d . . C44 C -0.3544(6) 0.0902(6) 0.5503(5) 0.028(2) Uiso 1 d . . C45 C -0.3922(6) 0.1336(6) 0.4991(6) 0.035(3) Uiso 1 d . . C46 C -0.4687(7) 0.0999(6) 0.4538(6) 0.036(3) Uiso 1 d . . C47 C -0.5057(7) 0.1447(7) 0.4017(6) 0.042(3) Uiso 1 d . . C48 C -0.5851(8) 0.1132(8) 0.3610(7) 0.053(3) Uiso 1 d . . F40 F -0.2283(4) 0.1297(4) 0.5550(4) 0.044(2) Uiso 1 d . . F41 F -0.2866(4) 0.1896(4) 0.6292(3) 0.043(2) Uiso 1 d . . F42 F -0.3422(4) 0.0265(4) 0.5128(4) 0.046(2) Uiso 1 d . . F43 F -0.4013(4) 0.0751(4) 0.5896(4) 0.046(2) Uiso 1 d . . F44 F -0.3466(5) 0.1483(5) 0.4583(4) 0.065(2) Uiso 1 d . . F45 F -0.4045(5) 0.1966(5) 0.5367(5) 0.070(2) Uiso 1 d . . F46 F -0.4602(5) 0.0355(5) 0.4172(4) 0.067(2) Uiso 1 d . . F47 F -0.5164(5) 0.0874(4) 0.4924(4) 0.058(2) Uiso 1 d . . F48 F -0.4637(5) 0.1489(7) 0.3557(4) 0.092(4) Uani 1 d . . F49 F -0.5126(5) 0.2098(4) 0.4353(5) 0.071(3) Uani 1 d . . F50 F -0.6087(5) 0.1544(5) 0.3159(4) 0.066(2) Uani 1 d . . F51 F -0.5846(6) 0.0476(6) 0.3254(5) 0.094(4) Uani 1 d . . F52 F -0.6329(5) 0.1102(6) 0.3997(5) 0.086(3) Uani 1 d . . C49 C -0.2267(6) -0.0407(5) 0.8732(5) 0.023(2) Uiso 1 d . . C50 C -0.1920(6) -0.0085(5) 0.9407(5) 0.025(2) Uiso 1 d . . H50A H -0.1403(6) 0.0012(5) 0.9513(5) 0.030 Uiso 1 calc R . C51 C -0.2327(6) 0.0089(5) 0.9910(5) 0.026(2) Uiso 1 d . . H51A H -0.2092(6) 0.0298(5) 1.0356(5) 0.031 Uiso 1 calc R . C52 C -0.3113(6) -0.0057(5) 0.9738(5) 0.027(2) Uiso 1 d . . C53 C -0.3453(6) -0.0371(6) 0.9074(5) 0.029(2) Uiso 1 d . . H53A H -0.3970(6) -0.0463(6) 0.8967(5) 0.035 Uiso 1 calc R . C54 C -0.3049(6) -0.0550(6) 0.8573(6) 0.033(2) Uiso 1 d . . H54A H -0.3288(6) -0.0765(6) 0.8129(6) 0.039 Uiso 1 calc R . C55 C -0.3557(6) 0.0127(6) 1.0285(6) 0.035(3) Uiso 1 d . . C56 C -0.3713(6) -0.0493(6) 1.0657(6) 0.032(2) Uiso 1 d . . C57 C -0.3996(7) -0.0272(6) 1.1342(6) 0.035(3) Uiso 1 d . . C58 C -0.4405(7) -0.0878(7) 1.1566(6) 0.040(3) Uiso 1 d . . C59 C -0.4461(8) -0.0705(8) 1.2350(7) 0.051(3) Uiso 1 d . . C60 C -0.5047(9) -0.1200(9) 1.2543(8) 0.063(4) Uiso 1 d . . F53 F -0.3178(4) 0.0675(3) 1.0799(3) 0.0381(15) Uiso 1 d . . F54 F -0.4219(4) 0.0341(4) 1.0028(3) 0.042(2) Uiso 1 d . . F55 F -0.3084(4) -0.0809(4) 1.0797(4) 0.045(2) Uiso 1 d . . F56 F -0.4233(4) -0.0975(4) 1.0201(4) 0.045(2) Uiso 1 d . . F57 F -0.3388(4) -0.0004(4) 1.1851(4) 0.048(2) Uiso 1 d . . F58 F -0.4456(4) 0.0235(4) 1.1275(4) 0.045(2) Uiso 1 d . . F59 F -0.4055(4) -0.1470(4) 1.1458(4) 0.057(2) Uiso 1 d . . F60 F -0.5105(5) -0.1035(4) 1.1183(4) 0.058(2) Uiso 1 d . . F61 F -0.3797(5) -0.0806(6) 1.2729(4) 0.072(3) Uani 1 d . . F62 F -0.4608(5) -0.0040(4) 1.2517(4) 0.065(2) Uani 1 d . . F63 F -0.5016(5) -0.1876(5) 1.2286(4) 0.066(2) Uani 1 d . . F64 F -0.5731(5) -0.1039(6) 1.2289(5) 0.083(3) Uani 1 d . . F65 F -0.4956(6) -0.1100(6) 1.3219(4) 0.083(3) Uani 1 d . . C61 C -0.2135(5) -0.1532(5) 0.7613(5) 0.021(2) Uiso 1 d . . C62 C -0.2086(7) -0.1782(6) 0.6934(6) 0.037(3) Uiso 1 d . . H62A H -0.1866(7) -0.1483(6) 0.6701(6) 0.044 Uiso 1 calc R . C63 C -0.2364(7) -0.2473(6) 0.6597(6) 0.038(3) Uiso 1 d . . H63A H -0.2314(7) -0.2638(6) 0.6146(6) 0.045 Uiso 1 calc R . C64 C -0.2722(7) -0.2928(6) 0.6939(6) 0.039(3) Uiso 1 d . . C65 C -0.2777(7) -0.2678(6) 0.7608(6) 0.040(3) Uiso 1 d . . H65A H -0.3009(7) -0.2974(6) 0.7836(6) 0.047 Uiso 1 calc R . C66 C -0.2493(6) -0.1986(6) 0.7956(6) 0.031(2) Uiso 1 d . . H66A H -0.2539(6) -0.1825(6) 0.8408(6) 0.037 Uiso 1 calc R . C67 C -0.2970(8) -0.3690(7) 0.6573(7) 0.048(3) Uiso 1 d . . C68 C -0.2319(7) -0.4171(6) 0.6655(6) 0.036(3) Uiso 1 d . . C69 C -0.2478(7) -0.4937(7) 0.6213(7) 0.046(3) Uiso 1 d . . C70 C -0.1904(7) -0.5453(7) 0.6400(7) 0.044(3) Uiso 1 d . . F66 F -0.3253(5) -0.3746(5) 0.5911(4) 0.064(2) Uiso 1 d . . F67 F -0.3507(5) -0.3961(5) 0.6877(4) 0.067(2) Uiso 1 d . . F68 F -0.1725(4) -0.3838(4) 0.6499(4) 0.052(2) Uiso 1 d . . F69 F -0.2124(4) -0.4210(4) 0.7329(4) 0.054(2) Uiso 1 d . . F70 F -0.2506(4) -0.4890(4) 0.5549(4) 0.055(2) Uiso 1 d . . F71 F -0.3154(4) -0.5223(4) 0.6263(4) 0.056(2) Uiso 1 d . . F72 F -0.1218(5) -0.5132(5) 0.6469(5) 0.072(2) Uiso 1 d . . F73 F -0.1969(5) -0.5601(5) 0.7011(5) 0.079(3) Uiso 1 d . . C71 C -0.1946(10) -0.6148(10) 0.5867(10) 0.079(5) Uiso 1 d D . F75 F -0.1705(6) -0.6013(5) 0.5266(5) 0.084(3) Uiso 1 d . . C72 C -0.2608(14) -0.6623(13) 0.5617(11) 0.088 Uiso 0.50 d PD . F76 F -0.2361(9) -0.7212(9) 0.5225(8) 0.060(4) Uiso 0.50 d PD . F77 F -0.3031(10) -0.6337(9) 0.5121(9) 0.067(5) Uiso 0.50 d PD . F78 F -0.2822(13) -0.6649(12) 0.6225(11) 0.099(7) Uiso 0.50 d PD . C72' C -0.1522(12) -0.6716(12) 0.6028(12) 0.071(12) Uiso 0.50 d PD . F76' F -0.0795(10) -0.6472(10) 0.6259(10) 0.074(5) Uiso 0.50 d PD . F77' F -0.1580(12) -0.7270(11) 0.5491(10) 0.087(6) Uiso 0.50 d PD . F78' F -0.1744(11) -0.6962(10) 0.6549(10) 0.079(5) Uiso 0.50 d PD . F74' F -0.2696(13) -0.6428(12) 0.5569(12) 0.089(6) Uiso 0.50 d P . F74 F -0.1404(13) -0.6540(12) 0.6271(13) 0.083(6) Uiso 0.50 d P . Pt2 Pt 0.0000 0.0000 0.5000 0.02156(14) Uani 1 d S . Cl3 Cl 0.06010(15) 0.06419(13) 0.43574(13) 0.0298(5) Uani 1 d . . P3 P -0.08760(15) -0.04348(13) 0.39961(13) 0.0240(5) Uani 1 d . . C73 C -0.1277(6) 0.0317(5) 0.3676(5) 0.025(2) Uiso 1 d . . C74 C -0.1510(6) 0.0829(6) 0.4156(6) 0.032(2) Uiso 1 d . . H74A H -0.1456(6) 0.0777(6) 0.4608(6) 0.038 Uiso 1 calc R . C75 C -0.1823(6) 0.1418(6) 0.3961(5) 0.029(2) Uiso 1 d . . H75A H -0.1990(6) 0.1756(6) 0.4283(5) 0.035 Uiso 1 calc R . C76 C -0.1894(6) 0.1512(6) 0.3277(5) 0.030(2) Uiso 1 d . . C77 C -0.1639(6) 0.1015(6) 0.2804(5) 0.030(2) Uiso 1 d . . H77A H -0.1678(6) 0.1075(6) 0.2355(5) 0.036 Uiso 1 calc R . C78 C -0.1319(6) 0.0418(6) 0.3003(5) 0.029(2) Uiso 1 d . . H78A H -0.1134(6) 0.0088(6) 0.2688(5) 0.034 Uiso 1 calc R . C79 C -0.2243(6) 0.2126(6) 0.3061(6) 0.033(2) Uiso 1 d . . C80 C -0.3083(7) 0.1912(6) 0.2662(6) 0.038(3) Uiso 1 d . . C81 C -0.3571(8) 0.2525(8) 0.2538(7) 0.054(3) Uiso 1 d . . C82 C -0.4339(10) 0.2269(10) 0.2022(9) 0.074(5) Uiso 1 d . . C83 C -0.5020(13) 0.2779(13) 0.2018(12) 0.099(6) Uiso 1 d . . C84 C -0.4871(21) 0.3448(19) 0.1863(19) 0.157(12) Uiso 1 d . . F79 F -0.2250(4) 0.2659(4) 0.3617(3) 0.043(2) Uiso 1 d . . F80 F -0.1877(4) 0.2427(4) 0.2638(4) 0.051(2) Uiso 1 d . . F81 F -0.3418(4) 0.1506(4) 0.3015(4) 0.049(2) Uiso 1 d . . F82 F -0.3058(4) 0.1521(4) 0.2047(4) 0.051(2) Uiso 1 d . . F83 F -0.3742(5) 0.2821(5) 0.3153(5) 0.071(2) Uiso 1 d . . F84 F -0.3180(6) 0.3014(5) 0.2325(5) 0.078(3) Uiso 1 d . . F85 F -0.4629(5) 0.1657(5) 0.2107(5) 0.075(3) Uiso 1 d . . F86 F -0.4173(6) 0.2161(6) 0.1380(6) 0.098(3) Uiso 1 d . . F87 F -0.5188(7) 0.2804(6) 0.2623(6) 0.098(3) Uiso 1 d . . F88 F -0.5617(6) 0.2390(6) 0.1444(6) 0.108(4) Uani 1 d . . F89 F -0.4322(6) 0.3810(6) 0.2366(7) 0.110(4) Uani 1 d . . F90 F -0.4741(12) 0.3417(9) 0.1241(9) 0.184(9) Uani 1 d . . F91 F -0.5588(9) 0.3731(9) 0.1869(9) 0.168(7) Uani 1 d . . F92 F -0.3995(6) -0.2092(5) 0.4574(6) 0.099(4) Uani 1 d . . C85 C -0.1680(6) -0.1019(6) 0.4073(5) 0.028(2) Uiso 1 d . . C86 C -0.2376(7) -0.0796(7) 0.4093(6) 0.039(3) Uiso 1 d . . H86A H -0.2470(7) -0.0333(7) 0.4048(6) 0.047 Uiso 1 calc R . C87 C -0.2956(8) -0.1265(7) 0.4182(6) 0.046(3) Uiso 1 d . . H87A H -0.3427(8) -0.1106(7) 0.4196(6) 0.055 Uiso 1 calc R . C88 C -0.2834(7) -0.1955(6) 0.4248(6) 0.039(3) Uiso 1 d . . C89 C -0.2136(7) -0.2180(7) 0.4242(6) 0.045(3) Uiso 1 d . . H89A H -0.2039(7) -0.2638(7) 0.4301(6) 0.054 Uiso 1 calc R . C90 C -0.1567(8) -0.1711(7) 0.4147(6) 0.046(3) Uiso 1 d . . H90A H -0.1096(8) -0.1871(7) 0.4133(6) 0.055 Uiso 1 calc R . C91 C -0.3451(8) -0.2466(7) 0.4327(7) 0.049(3) Uiso 1 d . . C92 C -0.3871(9) -0.2941(8) 0.3631(8) 0.060(4) Uiso 1 d . . C93 C -0.4621(10) -0.3450(10) 0.3615(9) 0.072(5) Uiso 1 d . . C94 C -0.4599(10) -0.4008(10) 0.4010(9) 0.076(5) Uiso 1 d . . C95 C -0.4106(10) -0.4563(9) 0.3925(9) 0.069(4) Uiso 1 d . . C96 C -0.4285(13) -0.5316(12) 0.4184(11) 0.091(6) Uiso 1 d . . F93 F -0.3201(5) -0.2892(5) 0.4752(4) 0.068(2) Uiso 1 d . . F94 F -0.3384(5) -0.3342(5) 0.3383(4) 0.065(2) Uiso 1 d . . F95 F -0.4060(6) -0.2522(5) 0.3171(5) 0.081(3) Uiso 1 d . . F96 F -0.4840(6) -0.3754(6) 0.2935(5) 0.089(3) Uiso 1 d . . F97 F -0.5131(7) -0.3005(7) 0.3756(6) 0.112(4) Uiso 1 d . . F98 F -0.4502(6) -0.3707(5) 0.4688(5) 0.080(3) Uiso 1 d . . F99 F -0.5339(7) -0.4383(6) 0.3825(6) 0.103(4) Uiso 1 d . . F100 F -0.3408(5) -0.4316(5) 0.4218(6) 0.087(3) Uani 1 d . . F101 F -0.4110(8) -0.4811(7) 0.3242(5) 0.112(4) Uani 1 d . . F102 F -0.4279(6) -0.5136(7) 0.4866(5) 0.100(4) Uani 1 d . . F103 F -0.3736(7) -0.5696(5) 0.4099(6) 0.100(4) Uani 1 d . . C97 C -0.0529(6) -0.0990(5) 0.3321(5) 0.027(2) Uiso 1 d . . C98 C 0.0184(6) -0.1200(6) 0.3462(6) 0.032(2) Uiso 1 d . . H98A H 0.0499(6) -0.1006(6) 0.3878(6) 0.038 Uiso 1 calc R . C99 C 0.0432(7) -0.1700(6) 0.2982(6) 0.039(3) Uiso 1 d . . H99A H 0.0910(7) -0.1850(6) 0.3076(6) 0.047 Uiso 1 calc R . C100 C -0.0043(7) -0.1976(6) 0.2358(6) 0.036(3) Uiso 1 d . . C101 C -0.0745(7) -0.1770(6) 0.2199(6) 0.037(3) Uiso 1 d . . H10A H -0.1047(7) -0.1952(6) 0.1772(6) 0.045 Uiso 1 calc R . C102 C -0.0998(7) -0.1286(6) 0.2682(6) 0.039(3) Uiso 1 d . . H10B H -0.1483(7) -0.1152(6) 0.2588(6) 0.046 Uiso 1 calc R . C103 C 0.0195(8) -0.2553(7) 0.1834(7) 0.047(3) Uiso 1 d . . C104 C -0.0117(7) -0.3318(7) 0.1893(6) 0.042(3) Uiso 1 d . . C105 C 0.0169(7) -0.3960(7) 0.1455(7) 0.046(3) Uiso 1 d . . C106 C -0.0355(7) -0.4674(7) 0.1330(7) 0.045(3) Uiso 1 d . . C107 C -0.0010(8) -0.5367(8) 0.1085(7) 0.053(3) Uiso 1 d . . C108 C -0.0567(8) -0.6029(7) 0.0780(7) 0.050(3) Uiso 1 d . . F105 F 0.0945(5) -0.2531(5) 0.1929(4) 0.066(2) Uiso 1 d . . F106 F -0.0070(5) -0.2480(4) 0.1182(4) 0.060(2) Uiso 1 d . . F107 F -0.0852(5) -0.3362(5) 0.1712(4) 0.064(2) Uiso 1 d . . F108 F 0.0066(5) -0.3378(5) 0.2559(5) 0.071(2) Uiso 1 d . . F109 F 0.0843(6) -0.4054(6) 0.1778(5) 0.089(3) Uiso 1 d . . F110 F 0.0215(5) -0.3818(5) 0.0843(5) 0.070(2) Uiso 1 d . . F111 F -0.0960(5) -0.4634(5) 0.0836(5) 0.077(3) Uiso 1 d . . F112 F -0.0602(6) -0.4720(5) 0.1898(5) 0.083(3) Uiso 1 d . . F113 F 0.0385(5) -0.5252(4) 0.0612(5) 0.066(2) Uani 1 d . . F114 F 0.0468(7) -0.5509(5) 0.1630(5) 0.097(4) Uani 1 d . . F115 F -0.1004(5) -0.5958(4) 0.0204(4) 0.059(2) Uani 1 d . . F116 F -0.0996(7) -0.6141(5) 0.1227(5) 0.092(4) Uani 1 d . . F117 F -0.0220(6) -0.6590(4) 0.0649(5) 0.083(3) Uani 1 d . . F104 F -0.4897(8) -0.5646(8) 0.3870(7) 0.138(5) Uani 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0198(2) 0.0204(2) 0.0175(2) 0.00314(14) 0.00320(14) 0.00156(15) Cl1 0.0238(13) 0.0325(14) 0.0403(15) 0.0098(11) -0.0010(11) -0.0013(11) Cl2 0.0329(14) 0.0200(12) 0.0307(13) 0.0039(10) 0.0061(11) 0.0035(10) P1 0.0234(13) 0.0241(13) 0.0211(12) 0.0037(10) 0.0050(10) 0.0044(10) P2 0.0217(13) 0.0249(13) 0.0184(12) 0.0031(10) 0.0053(10) 0.0046(10) F9 0.068(6) 0.067(5) 0.063(5) 0.030(4) -0.018(4) -0.018(4) F10 0.084(7) 0.068(6) 0.082(7) 0.020(5) 0.031(5) 0.012(5) F11 0.117(9) 0.078(7) 0.079(7) 0.044(6) 0.005(6) 0.012(6) F12 0.236(16) 0.062(7) 0.096(8) 0.033(6) 0.041(10) 0.064(9) F13 0.191(14) 0.058(6) 0.100(8) 0.041(6) 0.004(9) -0.033(7) F22 0.119(10) 0.082(8) 0.177(13) -0.007(8) 0.100(10) -0.001(7) F23 0.074(8) 0.147(12) 0.169(13) 0.005(10) 0.045(8) -0.043(8) F24 0.238(18) 0.088(9) 0.180(14) 0.049(9) 0.144(14) 0.026(10) F25 0.191(16) 0.210(17) 0.107(11) 0.074(11) 0.081(11) 0.041(13) F26 0.157(13) 0.174(14) 0.166(14) 0.060(11) 0.111(12) -0.029(11) F35 0.172(11) 0.056(6) 0.040(5) 0.011(4) -0.015(6) -0.019(6) F36 0.085(7) 0.124(9) 0.040(5) -0.023(5) 0.025(5) -0.007(6) F37 0.075(7) 0.096(8) 0.074(6) -0.038(6) 0.008(5) -0.009(6) F38 0.123(9) 0.092(7) 0.034(5) -0.014(4) -0.003(5) 0.004(6) F39 0.119(8) 0.042(5) 0.069(6) -0.011(4) -0.018(6) 0.019(5) F48 0.040(5) 0.203(12) 0.058(5) 0.076(7) 0.018(4) 0.029(6) F49 0.071(6) 0.056(5) 0.072(6) 0.020(4) -0.027(5) 0.004(4) F50 0.053(5) 0.093(7) 0.052(5) 0.030(5) -0.008(4) 0.008(5) F51 0.078(7) 0.089(7) 0.086(7) -0.018(6) -0.028(6) 0.022(6) F52 0.033(5) 0.160(10) 0.063(6) 0.038(6) -0.003(4) -0.006(5) F61 0.053(5) 0.116(8) 0.051(5) 0.029(5) 0.009(4) -0.006(5) F62 0.095(7) 0.057(5) 0.048(5) -0.001(4) 0.043(5) 0.002(5) F63 0.068(6) 0.076(6) 0.059(5) 0.025(5) 0.018(4) -0.007(5) F64 0.050(5) 0.115(8) 0.093(7) 0.027(6) 0.033(5) 0.008(5) F65 0.103(8) 0.103(8) 0.046(5) 0.008(5) 0.037(5) -0.012(6) Pt2 0.0240(3) 0.0196(3) 0.0197(3) -0.0011(2) 0.0058(2) 0.0025(2) Cl3 0.0309(14) 0.0294(13) 0.0291(13) 0.0036(10) 0.0093(11) -0.0003(11) P3 0.0265(14) 0.0215(13) 0.0211(12) -0.0012(10) 0.0034(10) 0.0015(10) F88 0.083(7) 0.077(7) 0.132(10) 0.001(7) -0.042(7) 0.017(6) F89 0.083(7) 0.073(7) 0.144(10) 0.012(7) -0.051(7) 0.021(6) F90 0.323(26) 0.134(13) 0.148(14) 0.087(11) 0.100(16) 0.098(15) F91 0.160(14) 0.174(15) 0.192(16) 0.085(13) 0.015(12) 0.106(13) F92 0.087(7) 0.082(7) 0.128(9) -0.010(6) 0.069(7) -0.035(6) F100 0.059(6) 0.057(6) 0.134(9) 0.008(6) 0.014(6) -0.019(5) F101 0.164(12) 0.114(9) 0.066(7) 0.006(6) 0.053(7) 0.023(9) F102 0.088(8) 0.156(11) 0.067(7) 0.048(7) 0.018(6) 0.013(7) F103 0.117(9) 0.050(6) 0.134(10) 0.010(6) 0.042(8) -0.006(6) F113 0.065(5) 0.039(4) 0.081(6) -0.022(4) 0.023(5) 0.001(4) F114 0.142(10) 0.048(5) 0.068(6) -0.003(4) -0.052(6) 0.016(6) F115 0.078(6) 0.047(4) 0.047(4) 0.004(4) 0.004(4) 0.009(4) F116 0.167(11) 0.046(5) 0.067(6) 0.002(4) 0.049(7) -0.024(6) F117 0.114(8) 0.025(4) 0.093(7) -0.006(4) -0.008(6) 0.017(5) F104 0.116(10) 0.156(13) 0.115(10) 0.021(9) -0.016(8) -0.073(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.254(3) . ? Pt1 P2 2.271(3) . ? Pt1 Cl2 2.328(2) . ? Pt1 Cl1 2.349(3) . ? P1 C25 1.833(10) . ? P1 C1 1.849(10) . ? P1 C13 1.854(11) . ? P2 C49 1.812(10) . ? P2 C37 1.844(9) . ? P2 C61 1.862(10) . ? C1 C2 1.353(14) . ? C1 C6 1.405(14) . ? C2 C3 1.412(15) . ? C3 C4 1.399(15) . ? C4 C5 1.380(15) . ? C4 C7 1.49(2) . ? C5 C6 1.413(15) . ? C7 F2 1.349(14) . ? C7 F1 1.389(14) . ? C7 C8 1.55(2) . ? C8 F3 1.351(14) . ? C8 F4 1.354(14) . ? C8 C9 1.58(2) . ? C9 F5 1.316(15) . ? C9 F6 1.33(2) . ? C9 C10 1.57(2) . ? C10 F8 1.35(2) . ? C10 C11 1.46(2) . ? C10 F7 1.46(2) . ? C11 F9 1.30(2) . ? C11 F10 1.33(2) . ? C11 C12 1.61(2) . ? C12 F12 1.28(2) . ? C12 F13 1.31(2) . ? C12 F11 1.35(2) . ? C13 C14 1.389(14) . ? C13 C18 1.39(2) . ? C14 C15 1.39(2) . ? C15 C16 1.40(2) . ? C16 C17 1.39(2) . ? C16 C19 1.58(2) . ? C17 C18 1.40(2) . ? C19 F14 1.35(2) . ? C19 F15 1.41(2) . ? C19 C20 1.47(2) . ? C20 F17 1.30(2) . ? C20 F16 1.36(2) . ? C20 C21 1.71(2) . ? C21 F18 1.34(2) . ? C21 F19 1.34(2) . ? C21 C22 1.40(2) . ? C22 F21 1.33(2) . ? C22 F20 1.37(2) . ? C22 C23 1.65(3) . ? C23 F22 1.32(2) . ? C23 F23 1.35(2) . ? C23 C24 1.45(3) . ? C24 F24 1.29(3) . ? C24 F26 1.36(3) . ? C24 F25 1.41(3) . ? C25 C30 1.397(14) . ? C25 C26 1.406(14) . ? C26 C27 1.389(14) . ? C27 C28 1.399(15) . ? C28 C29 1.405(15) . ? C28 C31 1.50(2) . ? C29 C30 1.383(15) . ? C31 F27 1.343(14) . ? C31 F28 1.369(14) . ? C31 C32 1.57(2) . ? C32 F30 1.318(13) . ? C32 F29 1.363(13) . ? C32 C33 1.56(2) . ? C33 F31 1.306(14) . ? C33 F32 1.376(14) . ? C33 C34 1.57(2) . ? C34 F34 1.320(14) . ? C34 F33 1.339(13) . ? C34 C35 1.55(2) . ? C35 F36 1.32(2) . ? C35 F35 1.34(2) . ? C35 C36 1.57(2) . ? C36 F37 1.30(2) . ? C36 F39 1.31(2) . ? C36 F38 1.31(2) . ? C37 C42 1.381(14) . ? C37 C38 1.405(13) . ? C38 C39 1.405(14) . ? C39 C40 1.367(14) . ? C40 C41 1.387(14) . ? C40 C43 1.533(14) . ? C41 C42 1.410(15) . ? C43 F41 1.342(12) . ? C43 F40 1.351(12) . ? C43 C44 1.580(15) . ? C44 F43 1.328(12) . ? C44 F42 1.360(12) . ? C44 C45 1.543(15) . ? C45 F44 1.332(14) . ? C45 F45 1.352(14) . ? C45 C46 1.56(2) . ? C46 F47 1.316(13) . ? C46 F46 1.345(14) . ? C46 C47 1.57(2) . ? C47 F48 1.323(14) . ? C47 F49 1.325(15) . ? C47 C48 1.56(2) . ? C48 F52 1.28(2) . ? C48 F51 1.32(2) . ? C48 F50 1.35(2) . ? C49 C50 1.406(14) . ? C49 C54 1.406(15) . ? C50 C51 1.370(14) . ? C51 C52 1.415(14) . ? C52 C53 1.381(14) . ? C52 C55 1.489(15) . ? C53 C54 1.364(15) . ? C55 F54 1.342(13) . ? C55 F53 1.384(13) . ? C55 C56 1.57(2) . ? C56 F55 1.335(12) . ? C56 F56 1.369(13) . ? C56 C57 1.56(2) . ? C57 F58 1.326(13) . ? C57 F57 1.374(13) . ? C57 C58 1.54(2) . ? C58 F59 1.329(14) . ? C58 F60 1.356(14) . ? C58 C59 1.58(2) . ? C59 F62 1.31(2) . ? C59 F61 1.36(2) . ? C59 C60 1.55(2) . ? C60 F63 1.31(2) . ? C60 F65 1.33(2) . ? C60 F64 1.34(2) . ? C61 C62 1.388(14) . ? C61 C66 1.419(14) . ? C62 C63 1.39(2) . ? C63 C64 1.42(2) . ? C64 C65 1.37(2) . ? C64 C67 1.51(2) . ? C65 C66 1.40(2) . ? C67 F66 1.331(15) . ? C67 F67 1.38(2) . ? C67 C68 1.54(2) . ? C68 F68 1.349(13) . ? C68 F69 1.368(13) . ? C68 C69 1.55(2) . ? C69 F71 1.355(15) . ? C69 F70 1.359(14) . ? C69 C70 1.52(2) . ? C70 F72 1.34(2) . ? C70 F73 1.348(15) . ? C70 C71 1.53(2) . ? C71 F74' 1.42(3) . ? C71 C72' 1.42(2) . ? C71 F75 1.43(2) . ? C71 C72 1.43(2) . ? C71 F74 1.49(3) . ? C72 F78 1.37(2) . ? C72 F77 1.37(2) . ? C72 F76 1.39(2) . ? C72 C72' 2.04(3) . ? F76 F77' 1.45(3) . ? F76 F74' 1.72(3) . ? F77 F74' 1.05(2) . ? F78 F74' 1.52(3) . ? C72' F76' 1.35(2) . ? C72' F77' 1.35(2) . ? C72' F78' 1.36(2) . ? F76' F74 1.12(3) . ? F78' F74 1.27(3) . ? Pt2 P3 2.330(3) 2_556 ? Pt2 P3 2.330(3) . ? Pt2 Cl3 2.330(3) 2_556 ? Pt2 Cl3 2.330(3) . ? P3 C97 1.796(10) . ? P3 C73 1.825(10) . ? P3 C85 1.852(11) . ? C73 C74 1.383(14) . ? C73 C78 1.405(14) . ? C74 C75 1.383(15) . ? C75 C76 1.418(14) . ? C76 C77 1.378(14) . ? C76 C79 1.468(15) . ? C77 C78 1.405(14) . ? C79 F79 1.370(13) . ? C79 F80 1.372(13) . ? C79 C80 1.59(2) . ? C80 F82 1.335(13) . ? C80 F81 1.351(14) . ? C80 C81 1.54(2) . ? C81 F84 1.34(2) . ? C81 F83 1.36(2) . ? C81 C82 1.58(2) . ? C82 F85 1.32(2) . ? C82 F86 1.37(2) . ? C82 C83 1.62(3) . ? C83 F87 1.31(2) . ? C83 C84 1.40(4) . ? C83 F88 1.49(2) . ? C84 F90 1.32(3) . ? C84 F89 1.35(4) . ? C84 F91 1.44(4) . ? F92 C91 1.36(2) . ? C85 C86 1.36(2) . ? C85 C90 1.38(2) . ? C86 C87 1.42(2) . ? C87 C88 1.38(2) . ? C88 C89 1.37(2) . ? C88 C91 1.51(2) . ? C89 C90 1.41(2) . ? C91 F93 1.33(2) . ? C91 C92 1.57(2) . ? C92 F94 1.31(2) . ? C92 F95 1.36(2) . ? C92 C93 1.63(2) . ? C93 F97 1.32(2) . ? C93 F96 1.37(2) . ? C93 C94 1.45(2) . ? C94 F98 1.36(2) . ? C94 C95 1.43(2) . ? C94 F99 1.45(2) . ? C95 F100 1.33(2) . ? C95 F101 1.37(2) . ? C95 C96 1.67(3) . ? C96 F104 1.25(2) . ? C96 F103 1.29(2) . ? C96 F102 1.36(2) . ? C97 C98 1.378(15) . ? C97 C102 1.41(2) . ? C98 C99 1.38(2) . ? C99 C100 1.39(2) . ? C100 C101 1.36(2) . ? C100 C103 1.52(2) . ? C101 C102 1.38(2) . ? C103 F105 1.34(2) . ? C103 F106 1.360(15) . ? C103 C104 1.58(2) . ? C104 F107 1.319(15) . ? C104 F108 1.361(15) . ? C104 C105 1.55(2) . ? C105 F109 1.32(2) . ? C105 F110 1.338(15) . ? C105 C106 1.58(2) . ? C106 F112 1.33(2) . ? C106 F111 1.37(2) . ? C106 C107 1.53(2) . ? C107 F113 1.35(2) . ? C107 F114 1.36(2) . ? C107 C108 1.54(2) . ? C108 F117 1.28(2) . ? C108 F115 1.32(2) . ? C108 F116 1.34(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pt1 P2 97.73(9) . . ? P1 Pt1 Cl2 174.29(9) . . ? P2 Pt1 Cl2 86.36(9) . . ? P1 Pt1 Cl1 89.97(9) . . ? P2 Pt1 Cl1 171.01(9) . . ? Cl2 Pt1 Cl1 86.30(9) . . ? C25 P1 C1 103.8(5) . . ? C25 P1 C13 109.6(5) . . ? C1 P1 C13 100.1(5) . . ? C25 P1 Pt1 112.7(3) . . ? C1 P1 Pt1 115.7(3) . . ? C13 P1 Pt1 113.8(3) . . ? C49 P2 C37 104.5(4) . . ? C49 P2 C61 102.6(4) . . ? C37 P2 C61 103.7(4) . . ? C49 P2 Pt1 114.8(3) . . ? C37 P2 Pt1 110.1(3) . . ? C61 P2 Pt1 119.5(3) . . ? C2 C1 C6 118.5(10) . . ? C2 C1 P1 120.8(8) . . ? C6 C1 P1 120.7(8) . . ? C1 C2 C3 121.4(10) . . ? C4 C3 C2 120.1(10) . . ? C5 C4 C3 119.4(10) . . ? C5 C4 C7 119.0(10) . . ? C3 C4 C7 121.7(10) . . ? C4 C5 C6 119.4(10) . . ? C1 C6 C5 121.2(10) . . ? F2 C7 F1 105.0(10) . . ? F2 C7 C4 110.3(10) . . ? F1 C7 C4 111.8(10) . . ? F2 C7 C8 109.2(10) . . ? F1 C7 C8 105.9(10) . . ? C4 C7 C8 114.2(10) . . ? F3 C8 F4 106.8(10) . . ? F3 C8 C7 109.4(10) . . ? F4 C8 C7 105.1(10) . . ? F3 C8 C9 108.9(10) . . ? F4 C8 C9 111.3(10) . . ? C7 C8 C9 115.1(10) . . ? F5 C9 F6 108.7(11) . . ? F5 C9 C10 106.0(11) . . ? F6 C9 C10 108.4(11) . . ? F5 C9 C8 108.9(11) . . ? F6 C9 C8 109.5(11) . . ? C10 C9 C8 115.0(12) . . ? F8 C10 C11 107.5(14) . . ? F8 C10 F7 107.7(13) . . ? C11 C10 F7 109.5(13) . . ? F8 C10 C9 107.2(13) . . ? C11 C10 C9 120.1(14) . . ? F7 C10 C9 104.4(12) . . ? F9 C11 F10 110.3(13) . . ? F9 C11 C10 111.5(13) . . ? F10 C11 C10 110.3(13) . . ? F9 C11 C12 107.1(13) . . ? F10 C11 C12 104.0(13) . . ? C10 C11 C12 113.2(14) . . ? F12 C12 F13 108.6(17) . . ? F12 C12 F11 107.6(16) . . ? F13 C12 F11 107.2(15) . . ? F12 C12 C11 111.6(15) . . ? F13 C12 C11 109.6(15) . . ? F11 C12 C11 112.1(15) . . ? C14 C13 C18 119.4(10) . . ? C14 C13 P1 114.7(8) . . ? C18 C13 P1 125.7(8) . . ? C13 C14 C15 122.0(11) . . ? C14 C15 C16 117.9(12) . . ? C17 C16 C15 120.7(13) . . ? C17 C16 C19 119.1(13) . . ? C15 C16 C19 120.1(12) . . ? C16 C17 C18 120.2(13) . . ? C13 C18 C17 119.9(11) . . ? F14 C19 F15 103.7(11) . . ? F14 C19 C20 112.2(13) . . ? F15 C19 C20 109.7(12) . . ? F14 C19 C16 112.4(12) . . ? F15 C19 C16 109.6(12) . . ? C20 C19 C16 109.0(12) . . ? F17 C20 F16 109.4(12) . . ? F17 C20 C19 110.7(13) . . ? F16 C20 C19 107.4(12) . . ? F17 C20 C21 106.9(12) . . ? F16 C20 C21 106.0(12) . . ? C19 C20 C21 116.2(13) . . ? F18 C21 F19 110.3(15) . . ? F18 C21 C22 111.7(16) . . ? F19 C21 C22 113.4(16) . . ? F18 C21 C20 100.6(13) . . ? F19 C21 C20 101.1(13) . . ? C22 C21 C20 118.8(15) . . ? F21 C22 F20 105.9(14) . . ? F21 C22 C21 111.2(15) . . ? F20 C22 C21 111.1(16) . . ? F21 C22 C23 108.9(16) . . ? F20 C22 C23 104.4(15) . . ? C21 C22 C23 114.8(16) . . ? F22 C23 F23 112.5(20) . . ? F22 C23 C24 108.9(21) . . ? F23 C23 C24 106.8(21) . . ? F22 C23 C22 108.7(18) . . ? F23 C23 C22 104.3(17) . . ? C24 C23 C22 115.6(20) . . ? F24 C24 F26 110.7(21) . . ? F24 C24 F25 105.1(21) . . ? F26 C24 F25 104.8(20) . . ? F24 C24 C23 115.5(23) . . ? F26 C24 C23 110.2(21) . . ? F25 C24 C23 110.0(22) . . ? C30 C25 C26 120.0(9) . . ? C30 C25 P1 122.0(8) . . ? C26 C25 P1 117.6(7) . . ? C27 C26 C25 121.3(10) . . ? C26 C27 C28 118.4(10) . . ? C27 C28 C29 120.2(10) . . ? C27 C28 C31 118.8(10) . . ? C29 C28 C31 121.0(10) . . ? C30 C29 C28 121.2(10) . . ? C29 C30 C25 118.9(10) . . ? F27 C31 F28 107.4(10) . . ? F27 C31 C28 109.4(10) . . ? F28 C31 C28 111.9(10) . . ? F27 C31 C32 108.6(9) . . ? F28 C31 C32 106.4(9) . . ? C28 C31 C32 113.0(10) . . ? F30 C32 F29 108.2(9) . . ? F30 C32 C33 108.5(9) . . ? F29 C32 C33 106.9(9) . . ? F30 C32 C31 108.6(9) . . ? F29 C32 C31 107.3(9) . . ? C33 C32 C31 117.0(10) . . ? F31 C33 F32 109.8(10) . . ? F31 C33 C32 108.3(10) . . ? F32 C33 C32 107.8(10) . . ? F31 C33 C34 109.7(10) . . ? F32 C33 C34 106.6(10) . . ? C32 C33 C34 114.5(10) . . ? F34 C34 F33 108.0(10) . . ? F34 C34 C35 107.8(10) . . ? F33 C34 C35 108.4(10) . . ? F34 C34 C33 109.5(10) . . ? F33 C34 C33 108.7(10) . . ? C35 C34 C33 114.1(10) . . ? F36 C35 F35 107.4(13) . . ? F36 C35 C34 109.0(11) . . ? F35 C35 C34 111.0(11) . . ? F36 C35 C36 106.3(12) . . ? F35 C35 C36 107.3(12) . . ? C34 C35 C36 115.3(12) . . ? F37 C36 F39 107.8(14) . . ? F37 C36 F38 106.4(14) . . ? F39 C36 F38 109.1(13) . . ? F37 C36 C35 111.2(13) . . ? F39 C36 C35 111.2(13) . . ? F38 C36 C35 111.1(13) . . ? C42 C37 C38 118.0(9) . . ? C42 C37 P2 121.5(7) . . ? C38 C37 P2 120.5(7) . . ? C37 C38 C39 121.5(9) . . ? C40 C39 C38 119.9(9) . . ? C39 C40 C41 119.0(10) . . ? C39 C40 C43 121.2(9) . . ? C41 C40 C43 119.8(9) . . ? C40 C41 C42 121.6(10) . . ? C37 C42 C41 119.8(10) . . ? F41 C43 F40 108.1(9) . . ? F41 C43 C40 110.0(9) . . ? F40 C43 C40 111.7(9) . . ? F41 C43 C44 107.9(8) . . ? F40 C43 C44 107.6(8) . . ? C40 C43 C44 111.4(9) . . ? F43 C44 F42 106.0(8) . . ? F43 C44 C45 110.1(9) . . ? F42 C44 C45 106.8(8) . . ? F43 C44 C43 109.5(8) . . ? F42 C44 C43 107.2(8) . . ? C45 C44 C43 116.6(9) . . ? F44 C45 F45 106.8(10) . . ? F44 C45 C44 111.2(9) . . ? F45 C45 C44 106.5(9) . . ? F44 C45 C46 108.6(9) . . ? F45 C45 C46 107.3(9) . . ? C44 C45 C46 116.0(9) . . ? F47 C46 F46 105.0(10) . . ? F47 C46 C45 110.4(10) . . ? F46 C46 C45 109.8(10) . . ? F47 C46 C47 108.9(10) . . ? F46 C46 C47 107.1(10) . . ? C45 C46 C47 115.1(10) . . ? F48 C47 F49 109.3(12) . . ? F48 C47 C48 106.6(11) . . ? F49 C47 C48 107.2(10) . . ? F48 C47 C46 110.1(10) . . ? F49 C47 C46 109.2(10) . . ? C48 C47 C46 114.3(11) . . ? F52 C48 F51 106.7(13) . . ? F52 C48 F50 109.2(12) . . ? F51 C48 F50 107.3(12) . . ? F52 C48 C47 113.0(12) . . ? F51 C48 C47 112.2(12) . . ? F50 C48 C47 108.3(11) . . ? C50 C49 C54 119.1(9) . . ? C50 C49 P2 120.3(8) . . ? C54 C49 P2 120.6(8) . . ? C51 C50 C49 121.3(10) . . ? C50 C51 C52 118.6(10) . . ? C53 C52 C51 119.9(10) . . ? C53 C52 C55 121.3(10) . . ? C51 C52 C55 118.7(9) . . ? C54 C53 C52 121.7(10) . . ? C53 C54 C49 119.3(10) . . ? F54 C55 F53 108.3(9) . . ? F54 C55 C52 110.3(9) . . ? F53 C55 C52 110.2(9) . . ? F54 C55 C56 107.8(9) . . ? F53 C55 C56 105.0(9) . . ? C52 C55 C56 114.9(9) . . ? F55 C56 F56 108.6(9) . . ? F55 C56 C57 107.3(9) . . ? F56 C56 C57 109.5(9) . . ? F55 C56 C55 108.8(9) . . ? F56 C56 C55 106.5(9) . . ? C57 C56 C55 115.9(9) . . ? F58 C57 F57 109.3(9) . . ? F58 C57 C58 108.4(9) . . ? F57 C57 C58 107.6(9) . . ? F58 C57 C56 108.2(9) . . ? F57 C57 C56 108.1(9) . . ? C58 C57 C56 115.2(9) . . ? F59 C58 F60 106.4(10) . . ? F59 C58 C57 110.2(10) . . ? F60 C58 C57 110.1(10) . . ? F59 C58 C59 107.5(10) . . ? F60 C58 C59 108.8(10) . . ? C57 C58 C59 113.6(10) . . ? F62 C59 F61 109.9(12) . . ? F62 C59 C60 109.8(12) . . ? F61 C59 C60 105.1(12) . . ? F62 C59 C58 108.9(11) . . ? F61 C59 C58 108.7(11) . . ? C60 C59 C58 114.4(12) . . ? F63 C60 F65 109.5(13) . . ? F63 C60 F64 106.4(14) . . ? F65 C60 F64 109.1(13) . . ? F63 C60 C59 113.2(13) . . ? F65 C60 C59 109.6(13) . . ? F64 C60 C59 109.0(13) . . ? C62 C61 C66 119.0(10) . . ? C62 C61 P2 120.7(8) . . ? C66 C61 P2 120.3(7) . . ? C61 C62 C63 120.9(11) . . ? C62 C63 C64 120.2(11) . . ? C65 C64 C63 118.8(11) . . ? C65 C64 C67 122.4(11) . . ? C63 C64 C67 118.7(11) . . ? C64 C65 C66 121.6(11) . . ? C65 C66 C61 119.5(10) . . ? F66 C67 F67 108.7(11) . . ? F66 C67 C64 112.6(11) . . ? F67 C67 C64 109.1(11) . . ? F66 C67 C68 109.5(11) . . ? F67 C67 C68 105.6(10) . . ? C64 C67 C68 111.0(11) . . ? F68 C68 F69 106.5(9) . . ? F68 C68 C67 107.3(10) . . ? F69 C68 C67 108.8(10) . . ? F68 C68 C69 109.6(10) . . ? F69 C68 C69 108.9(10) . . ? C67 C68 C69 115.3(10) . . ? F71 C69 F70 107.9(10) . . ? F71 C69 C70 107.4(10) . . ? F70 C69 C70 108.8(10) . . ? F71 C69 C68 109.9(10) . . ? F70 C69 C68 107.7(10) . . ? C70 C69 C68 115.0(11) . . ? F72 C70 F73 107.7(11) . . ? F72 C70 C69 108.6(11) . . ? F73 C70 C69 108.9(11) . . ? F72 C70 C71 106.2(12) . . ? F73 C70 C71 110.0(12) . . ? C69 C70 C71 115.1(12) . . ? F74' C71 C72' 108.8(18) . . ? F74' C71 F75 99.1(15) . . ? C72' C71 F75 102.8(15) . . ? F74' C71 C72 17.6(13) . . ? C72' C71 C72 91.2(17) . . ? F75 C71 C72 105.0(16) . . ? F74' C71 F74 123.1(19) . . ? C72' C71 F74 21.3(13) . . ? F75 C71 F74 112.5(15) . . ? C72 C71 F74 105.9(17) . . ? F74' C71 C70 112.6(16) . . ? C72' C71 C70 120.3(17) . . ? F75 C71 C70 110.7(13) . . ? C72 C71 C70 123.5(16) . . ? F74 C71 C70 99.1(15) . . ? F78 C72 F77 122.1(21) . . ? F78 C72 F76 122.3(22) . . ? F77 C72 F76 101.6(17) . . ? F78 C72 C71 99.3(18) . . ? F77 C72 C71 105.5(19) . . ? F76 C72 C71 103.3(19) . . ? F78 C72 C72' 91.5(16) . . ? F77 C72 C72' 140.9(19) . . ? F76 C72 C72' 71.2(14) . . ? C71 C72 C72' 44.2(10) . . ? C72 F76 F77' 109.8(17) . . ? C72 F76 F74' 10.7(12) . . ? F77' F76 F74' 114.5(15) . . ? F74' F77 C72 14.0(18) . . ? C72 F78 F74' 16.2(14) . . ? F76' C72' F77' 109.5(20) . . ? F76' C72' F78' 105.7(20) . . ? F77' C72' F78' 108.2(20) . . ? F76' C72' C71 109.7(19) . . ? F77' C72' C71 113.1(20) . . ? F78' C72' C71 110.4(19) . . ? F76' C72' C72 154.1(19) . . ? F77' C72' C72 84.1(16) . . ? F78' C72' C72 89.9(16) . . ? C71 C72' C72 44.6(10) . . ? F74 F76' C72' 22.9(17) . . ? C72' F77' F76 94.9(17) . . ? F74 F78' C72' 23.5(15) . . ? F77 F74' C71 128.1(25) . . ? F77 F74' F78 136.7(25) . . ? C71 F74' F78 92.5(17) . . ? F77 F74' F76 98.6(20) . . ? C71 F74' F76 88.9(15) . . ? F78 F74' F76 96.2(16) . . ? F76' F74 F78' 129.1(24) . . ? F76' F74 C71 119.9(22) . . ? F78' F74 C71 110.8(20) . . ? P3 Pt2 P3 180.0 2_556 . ? P3 Pt2 Cl3 86.66(9) 2_556 2_556 ? P3 Pt2 Cl3 93.34(9) . 2_556 ? P3 Pt2 Cl3 93.34(9) 2_556 . ? P3 Pt2 Cl3 86.66(9) . . ? Cl3 Pt2 Cl3 180.0 2_556 . ? C97 P3 C73 108.7(5) . . ? C97 P3 C85 101.1(5) . . ? C73 P3 C85 105.7(5) . . ? C97 P3 Pt2 115.5(4) . . ? C73 P3 Pt2 108.9(3) . . ? C85 P3 Pt2 116.2(3) . . ? C74 C73 C78 120.0(10) . . ? C74 C73 P3 115.5(8) . . ? C78 C73 P3 124.4(8) . . ? C73 C74 C75 119.8(10) . . ? C74 C75 C76 120.7(10) . . ? C77 C76 C75 119.6(10) . . ? C77 C76 C79 119.3(10) . . ? C75 C76 C79 121.2(10) . . ? C76 C77 C78 119.6(10) . . ? C73 C78 C77 120.2(10) . . ? F79 C79 F80 105.9(9) . . ? F79 C79 C76 110.7(9) . . ? F80 C79 C76 113.7(9) . . ? F79 C79 C80 108.0(9) . . ? F80 C79 C80 106.7(9) . . ? C76 C79 C80 111.5(9) . . ? F82 C80 F81 108.9(10) . . ? F82 C80 C81 106.9(10) . . ? F81 C80 C81 108.6(10) . . ? F82 C80 C79 107.5(9) . . ? F81 C80 C79 107.6(9) . . ? C81 C80 C79 117.2(10) . . ? F84 C81 F83 109.3(12) . . ? F84 C81 C80 109.3(12) . . ? F83 C81 C80 106.7(11) . . ? F84 C81 C82 110.9(12) . . ? F83 C81 C82 106.9(12) . . ? C80 C81 C82 113.6(12) . . ? F85 C82 F86 107.8(14) . . ? F85 C82 C81 111.6(14) . . ? F86 C82 C81 106.0(14) . . ? F85 C82 C83 104.5(15) . . ? F86 C82 C83 106.8(15) . . ? C81 C82 C83 119.7(15) . . ? F87 C83 C84 114.6(24) . . ? F87 C83 F88 113.3(19) . . ? C84 C83 F88 105.9(23) . . ? F87 C83 C82 103.1(17) . . ? C84 C83 C82 115.5(24) . . ? F88 C83 C82 104.3(16) . . ? F90 C84 F89 114.2(31) . . ? F90 C84 C83 114.1(30) . . ? F89 C84 C83 107.4(29) . . ? F90 C84 F91 106.4(29) . . ? F89 C84 F91 113.5(27) . . ? C83 C84 F91 100.5(27) . . ? C86 C85 C90 117.8(11) . . ? C86 C85 P3 123.5(9) . . ? C90 C85 P3 118.6(9) . . ? C85 C86 C87 120.2(11) . . ? C88 C87 C86 121.2(12) . . ? C89 C88 C87 119.0(12) . . ? C89 C88 C91 119.2(11) . . ? C87 C88 C91 121.8(12) . . ? C88 C89 C90 119.2(12) . . ? C85 C90 C89 122.5(12) . . ? F93 C91 F92 108.9(12) . . ? F93 C91 C88 112.0(11) . . ? F92 C91 C88 109.6(11) . . ? F93 C91 C92 108.6(11) . . ? F92 C91 C92 104.0(12) . . ? C88 C91 C92 113.4(11) . . ? F94 C92 F95 104.5(12) . . ? F94 C92 C91 107.0(12) . . ? F95 C92 C91 109.3(12) . . ? F94 C92 C93 108.6(13) . . ? F95 C92 C93 107.1(13) . . ? C91 C92 C93 119.5(13) . . ? F97 C93 F96 105.4(14) . . ? F97 C93 C94 111.7(16) . . ? F96 C93 C94 108.9(15) . . ? F97 C93 C92 105.2(14) . . ? F96 C93 C92 102.8(13) . . ? C94 C93 C92 121.5(15) . . ? F98 C94 C95 108.6(15) . . ? F98 C94 F99 106.1(14) . . ? C95 C94 F99 104.1(15) . . ? F98 C94 C93 109.4(15) . . ? C95 C94 C93 121.5(17) . . ? F99 C94 C93 106.0(15) . . ? F100 C95 F101 106.7(15) . . ? F100 C95 C94 110.5(15) . . ? F101 C95 C94 110.3(15) . . ? F100 C95 C96 107.4(14) . . ? F101 C95 C96 101.8(14) . . ? C94 C95 C96 119.2(16) . . ? F104 C96 F103 111.4(20) . . ? F104 C96 F102 110.6(19) . . ? F103 C96 F102 108.0(18) . . ? F104 C96 C95 112.9(18) . . ? F103 C96 C95 106.6(17) . . ? F102 C96 C95 107.1(16) . . ? C98 C97 C102 119.4(10) . . ? C98 C97 P3 118.6(8) . . ? C102 C97 P3 121.5(8) . . ? C97 C98 C99 119.9(11) . . ? C98 C99 C100 119.2(11) . . ? C101 C100 C99 122.4(11) . . ? C101 C100 C103 117.0(11) . . ? C99 C100 C103 120.6(11) . . ? C100 C101 C102 118.5(11) . . ? C101 C102 C97 120.7(11) . . ? F105 C103 F106 108.0(11) . . ? F105 C103 C100 110.5(11) . . ? F106 C103 C100 112.0(11) . . ? F105 C103 C104 108.6(11) . . ? F106 C103 C104 106.8(10) . . ? C100 C103 C104 110.8(10) . . ? F107 C104 F108 108.7(10) . . ? F107 C104 C105 108.1(10) . . ? F108 C104 C105 107.5(10) . . ? F107 C104 C103 107.8(10) . . ? F108 C104 C103 108.4(10) . . ? C105 C104 C103 116.2(11) . . ? F109 C105 F110 109.3(11) . . ? F109 C105 C104 107.8(11) . . ? F110 C105 C104 109.5(11) . . ? F109 C105 C106 109.2(11) . . ? F110 C105 C106 107.8(11) . . ? C104 C105 C106 113.2(11) . . ? F112 C106 F111 107.7(11) . . ? F112 C106 C107 108.6(11) . . ? F111 C106 C107 106.9(11) . . ? F112 C106 C105 109.7(11) . . ? F111 C106 C105 107.4(10) . . ? C107 C106 C105 116.2(11) . . ? F113 C107 F114 108.5(12) . . ? F113 C107 C106 107.7(11) . . ? F114 C107 C106 107.8(11) . . ? F113 C107 C108 108.9(11) . . ? F114 C107 C108 108.0(12) . . ? C106 C107 C108 115.8(12) . . ? F117 C108 F115 108.1(11) . . ? F117 C108 F116 107.0(12) . . ? F115 C108 F116 108.8(12) . . ? F117 C108 C107 110.8(12) . . ? F115 C108 C107 111.5(11) . . ? F116 C108 C107 110.5(12) . . ? 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 C7 C8 C9 -171.2(10) . . . . ? C7 C8 C9 C10 -167.4(11) . . . . ? C8 C9 C10 C11 -53.4(19) . . . . ? C9 C10 C11 C12 -162.2(14) . . . . ? C16 C19 C20 C21 -170.5(12) . . . . ? C19 C20 C21 C22 -50.5(21) . . . . ? C20 C21 C22 C23 -168.8(15) . . . . ? C21 C22 C23 C24 -165.3(20) . . . . ? C28 C31 C32 C33 174.0(10) . . . . ? C31 C32 C33 C34 169.7(10) . . . . ? C32 C33 C34 C35 167.5(10) . . . . ? C33 C34 C35 C36 163.9(11) . . . . ? C40 C43 C44 C45 175.4(9) . . . . ? C43 C44 C45 C46 -179.8(9) . . . . ? C44 C45 C46 C47 -179.6(9) . . . . ? C45 C46 C47 C48 -175.4(10) . . . . ? C52 C55 C56 C57 165.3(9) . . . . ? C55 C56 C57 C58 159.2(10) . . . . ? C56 C57 C58 C59 162.1(10) . . . . ? C57 C58 C59 C60 163.8(11) . . . . ? C64 C67 C68 C69 -171.4(10) . . . . ? C67 C68 C69 C70 -167.9(11) . . . . ? C68 C69 C70 C71 -165.8(12) . . . . ? C69 C70 C71 C72 -55.6(22) . . . . ? C76 C79 C80 C81 167.4(10) . . . . ? C79 C80 C81 C82 169.0(11) . . . . ? C80 C81 C82 C83 160.4(15) . . . . ? C81 C82 C83 C84 60.5(29) . . . . ? C88 C91 C92 C93 -172.2(12) . . . . ? C91 C92 C93 C94 -60.3(22) . . . . ? C92 C93 C94 C95 -56.9(25) . . . . ? C93 C94 C95 C96 -160.3(17) . . . . ? C100 C103 C104 C105 -172.1(11) . . . . ? C103 C104 C105 C106 -159.7(11) . . . . ? C104 C105 C106 C107 -163.2(11) . . . . ? C105 C106 C107 C108 -164.0(11) . . . . ? _refine_diff_density_max 1.661 _refine_diff_density_min -1.220 _refine_diff_density_rms 0.187