# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_Pt1b _database_code_depnum_ccdc_archive 'CCDC 904331' #TrackingRef 'publ.cif' #data_s2065b # Utrecht University # Padualaan 8 # 3584CH Utrecht # The Netherlands _audit_creation_method SHELXL-97 _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C53 H42 N O P3 Pt, 2(C F3 O3 S), 3(C H2 Cl2)' _chemical_formula_sum 'C58 H48 Cl6 F6 N O7 P3 Pt S2' _chemical_formula_weight 1549.79 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' Cl Cl 0.1484 0.1585 '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' 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.871(4) _cell_length_b 13.050(4) _cell_length_c 21.487(7) _cell_angle_alpha 85.419(18) _cell_angle_beta 72.72(2) _cell_angle_gamma 63.30(2) _cell_volume 3072.7(17) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8.077 _cell_measurement_theta_max 13.991 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.675 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1540 _exptl_absorpt_coefficient_mu 2.761 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.55 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf-Nonius CAD4T' _diffrn_measurement_method omega/2theta _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 4 _diffrn_reflns_number 11369 _diffrn_reflns_av_R_equivalents 0.0628 _diffrn_reflns_av_sigmaI/netI 0.1032 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10842 _reflns_number_gt 8118 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'modified CAD4 software' _computing_cell_refinement SET4 _computing_data_reduction HELENA _computing_structure_solution 'DIRDIF-97 (Beurskens et al., 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+26.3370P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constraint _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10842 _refine_ls_number_parameters 750 _refine_ls_number_restraints 248 _refine_ls_R_factor_all 0.1025 _refine_ls_R_factor_gt 0.0669 _refine_ls_wR_factor_ref 0.1784 _refine_ls_wR_factor_gt 0.1558 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.021 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.76315(4) 0.20257(4) 0.27531(2) 0.01733(13) Uani 1 1 d . . . P2 P 0.9458(2) 0.2111(2) 0.25911(14) 0.0210(6) Uani 1 1 d . . . P3 P 0.6504(2) 0.3212(2) 0.36758(14) 0.0185(6) Uani 1 1 d . . . P4 P 0.6062(2) 0.1925(2) 0.24676(14) 0.0193(6) Uani 1 1 d . . . C5 C 0.5790(9) 0.2660(9) 0.4400(5) 0.021(2) Uani 1 1 d . . . C6 C 0.5865(10) 0.2844(9) 0.5020(5) 0.022(2) Uani 1 1 d . . . H6 H 0.6234 0.3313 0.5061 0.027 Uiso 1 1 calc R . . C7 C 0.5429(11) 0.2373(10) 0.5563(6) 0.035(3) Uani 1 1 d . . . H7 H 0.5500 0.2512 0.5972 0.042 Uiso 1 1 calc R . . C8 C 0.4883(12) 0.1696(11) 0.5515(6) 0.036(3) Uani 1 1 d . . . H8 H 0.4581 0.1365 0.5893 0.043 Uiso 1 1 calc R . . C9 C 0.4771(11) 0.1497(9) 0.4920(6) 0.032(3) Uani 1 1 d . . . H9 H 0.4391 0.1034 0.4888 0.038 Uiso 1 1 calc R . . C10 C 0.5217(9) 0.1974(9) 0.4378(5) 0.023(2) Uani 1 1 d . . . O11 O 0.5128(6) 0.1736(6) 0.3787(4) 0.0220(16) Uani 1 1 d . . . C12 C 0.4166(10) 0.2592(9) 0.3578(6) 0.025(2) Uani 1 1 d . . . C13 C 0.3010(10) 0.3150(10) 0.3975(6) 0.028(3) Uani 1 1 d . . . H13 H 0.2813 0.2992 0.4422 0.033 Uiso 1 1 calc R . . C14 C 0.2129(10) 0.3948(10) 0.3719(6) 0.033(3) Uani 1 1 d . . . H14 H 0.1316 0.4340 0.3991 0.039 Uiso 1 1 calc R . . C15 C 0.2414(11) 0.4183(11) 0.3076(6) 0.036(3) Uani 1 1 d . . . H15 H 0.1796 0.4746 0.2909 0.043 Uiso 1 1 calc R . . C16 C 0.3588(10) 0.3613(9) 0.2661(6) 0.028(3) Uani 1 1 d . . . H16 H 0.3778 0.3773 0.2213 0.033 Uiso 1 1 calc R . . C17 C 0.4489(9) 0.2794(9) 0.2922(6) 0.021(2) Uani 1 1 d . . . C18 C 0.7371(9) 0.3695(9) 0.3992(5) 0.021(2) Uani 1 1 d . . . C19 C 0.8336(10) 0.2882(10) 0.4211(5) 0.027(3) Uani 1 1 d . . . H19 H 0.8551 0.2087 0.4168 0.032 Uiso 1 1 calc R . . C20 C 0.8968(12) 0.3229(12) 0.4485(6) 0.038(3) Uani 1 1 d . . . H20 H 0.9619 0.2672 0.4632 0.045 Uiso 1 1 calc R . . C21 C 0.8666(11) 0.4391(13) 0.4552(6) 0.044(4) Uani 1 1 d . . . H21 H 0.9115 0.4623 0.4739 0.052 Uiso 1 1 calc R . . C22 C 0.7727(11) 0.5192(11) 0.4348(6) 0.032(3) Uani 1 1 d . . . H22 H 0.7516 0.5984 0.4398 0.039 Uiso 1 1 calc R . . C23 C 0.7075(10) 0.4854(10) 0.4067(6) 0.028(3) Uani 1 1 d . . . H23 H 0.6422 0.5419 0.3926 0.033 Uiso 1 1 calc R . . C24 C 0.5307(10) 0.4539(9) 0.3498(5) 0.022(2) Uani 1 1 d . . . C25 C 0.4139(9) 0.5027(9) 0.3909(6) 0.024(2) Uani 1 1 d . . . H25 H 0.3916 0.4689 0.4303 0.029 Uiso 1 1 calc R . . C26 C 0.3290(11) 0.6037(9) 0.3730(6) 0.028(3) Uani 1 1 d . . . H26 H 0.2470 0.6380 0.3999 0.034 Uiso 1 1 calc R . . C27 C 0.3626(12) 0.6540(10) 0.3169(7) 0.038(3) Uani 1 1 d . . . H27 H 0.3034 0.7224 0.3054 0.045 Uiso 1 1 calc R . . C28 C 0.4784(14) 0.6076(10) 0.2780(6) 0.041(3) Uani 1 1 d . . . H28 H 0.5007 0.6442 0.2399 0.049 Uiso 1 1 calc R . . C29 C 0.5661(11) 0.5058(9) 0.2936(6) 0.028(3) Uani 1 1 d . . . H29 H 0.6479 0.4727 0.2666 0.034 Uiso 1 1 calc R . . C30 C 0.6187(9) 0.0485(9) 0.2484(5) 0.020(2) Uani 1 1 d . . . C31 C 0.7066(11) -0.0380(9) 0.2709(5) 0.027(3) Uani 1 1 d . . . H31 H 0.7636 -0.0230 0.2834 0.033 Uiso 1 1 calc R . . C32 C 0.7130(11) -0.1472(10) 0.2755(6) 0.034(3) Uani 1 1 d . . . H32 H 0.7753 -0.2071 0.2902 0.041 Uiso 1 1 calc R . . C33 C 0.6293(12) -0.1691(11) 0.2587(6) 0.038(3) Uani 1 1 d . . . H33 H 0.6332 -0.2437 0.2618 0.046 Uiso 1 1 calc R . . C34 C 0.5385(11) -0.0801(10) 0.2370(7) 0.035(3) Uani 1 1 d . . . H34 H 0.4802 -0.0946 0.2257 0.043 Uiso 1 1 calc R . . C35 C 0.5319(10) 0.0281(10) 0.2318(6) 0.031(3) Uani 1 1 d . . . H35 H 0.4696 0.0881 0.2171 0.037 Uiso 1 1 calc R . . C36 C 0.6161(10) 0.2378(9) 0.1645(6) 0.024(2) Uani 1 1 d . . . C37 C 0.6280(11) 0.1706(12) 0.1125(6) 0.036(3) Uani 1 1 d . . . H37 H 0.6321 0.0963 0.1194 0.044 Uiso 1 1 calc R . . C38 C 0.6337(13) 0.2129(13) 0.0520(7) 0.046(4) Uani 1 1 d . . . H38 H 0.6356 0.1694 0.0180 0.056 Uiso 1 1 calc R . . C39 C 0.6370(14) 0.3158(15) 0.0388(8) 0.058(4) Uani 1 1 d . . . H39 H 0.6452 0.3411 -0.0043 0.070 Uiso 1 1 calc R . . C40 C 0.6281(16) 0.3833(16) 0.0890(8) 0.063(5) Uani 1 1 d . . . H40 H 0.6284 0.4557 0.0806 0.076 Uiso 1 1 calc R . . C41 C 0.6187(14) 0.3439(13) 0.1508(7) 0.046(4) Uani 1 1 d . . . H41 H 0.6140 0.3893 0.1850 0.056 Uiso 1 1 calc R . . C42 C 1.0597(9) 0.1371(9) 0.3004(5) 0.022(2) Uani 1 1 d . . . C43 C 1.0554(11) 0.0424(9) 0.3348(6) 0.030(3) Uani 1 1 d . . . H43 H 0.9937 0.0205 0.3361 0.036 Uiso 1 1 calc R . . C44 C 1.1418(12) -0.0188(11) 0.3667(7) 0.040(3) Uani 1 1 d . . . H44 H 1.1391 -0.0829 0.3901 0.048 Uiso 1 1 calc R . . C45 C 1.2305(11) 0.0119(11) 0.3650(7) 0.042(3) Uani 1 1 d . . . H45 H 1.2892 -0.0308 0.3872 0.050 Uiso 1 1 calc R . . C46 C 1.2355(11) 0.1059(11) 0.3307(7) 0.041(3) Uani 1 1 d . . . H46 H 1.2978 0.1267 0.3298 0.049 Uiso 1 1 calc R . . C47 C 1.1512(10) 0.1685(10) 0.2984(6) 0.029(3) Uani 1 1 d . . . H47 H 1.1550 0.2323 0.2750 0.035 Uiso 1 1 calc R . . C48 C 0.9387(10) 0.3498(9) 0.2349(6) 0.028(3) Uani 1 1 d . . . C49 C 0.9088(10) 0.3897(9) 0.1784(6) 0.030(3) Uani 1 1 d . . . H49 H 0.9005 0.3417 0.1512 0.035 Uiso 1 1 calc R . . C50 C 0.8907(11) 0.5001(10) 0.1609(6) 0.035(3) Uani 1 1 d . . . H50 H 0.8715 0.5276 0.1215 0.042 Uiso 1 1 calc R . . C51 C 0.9012(10) 0.5685(9) 0.2016(6) 0.028(3) Uani 1 1 d . . . H51 H 0.8900 0.6436 0.1896 0.034 Uiso 1 1 calc R . . C52 C 0.9276(11) 0.5315(10) 0.2598(6) 0.032(3) Uani 1 1 d . . . H52 H 0.9335 0.5807 0.2874 0.039 Uiso 1 1 calc R . . C53 C 0.9452(10) 0.4214(10) 0.2772(6) 0.029(3) Uani 1 1 d . . . H53 H 0.9615 0.3950 0.3174 0.034 Uiso 1 1 calc R . . C54 C 0.9916(9) 0.1256(8) 0.1846(5) 0.018(2) Uani 1 1 d . . . C55 C 1.0965(10) 0.0811(9) 0.1336(5) 0.024(2) Uani 1 1 d . . . H55 H 1.1629 0.0962 0.1320 0.029 Uiso 1 1 calc R . . C56 C 1.1034(11) 0.0140(10) 0.0849(6) 0.035(3) Uani 1 1 d . . . H56 H 1.1734 -0.0157 0.0479 0.042 Uiso 1 1 calc R . . C57 C 1.0078(11) -0.0091(9) 0.0908(5) 0.028(3) Uani 1 1 d . . . H57 H 1.0133 -0.0581 0.0583 0.033 Uiso 1 1 calc R . . C58 C 0.9024(10) 0.0371(9) 0.1430(5) 0.021(2) Uani 1 1 d . . . H58 H 0.8359 0.0219 0.1452 0.025 Uiso 1 1 calc R . . N59 N 0.8952(8) 0.1031(7) 0.1903(4) 0.023(2) Uani 1 1 d . . . C60 C 0.1481(10) 0.1083(11) 0.5575(4) 0.096(8) Uani 1 1 d D . . F61A F 0.094(3) 0.0798(14) 0.523(2) 1.2(4) Uiso 0.34 1 d PD A 1 F62A F 0.262(2) 0.0772(15) 0.521(2) 0.35(7) Uiso 0.34 1 d PD A 1 F63A F 0.157(4) 0.0381(8) 0.6069(7) 0.050(16) Uiso 0.34 1 d PD A 1 F61B F 0.0778(12) 0.0813(10) 0.5321(7) 0.098(6) Uiso 0.66 1 d PD A 2 F62B F 0.2484(9) 0.0802(9) 0.5094(6) 0.073(5) Uiso 0.66 1 d PD A 2 F63B F 0.1721(17) 0.0362(8) 0.6039(5) 0.090(15) Uiso 0.66 1 d PD A 2 S64 S 0.0701(3) 0.2558(3) 0.58606(17) 0.0506(10) Uani 1 1 d D A . O65A O 0.0612(18) 0.3159(9) 0.5286(5) 0.071(9) Uiso 0.50 1 d PD A 3 O66A O 0.1536(15) 0.2659(12) 0.6142(10) 0.078(8) Uiso 0.50 1 d PD A 3 O67A O -0.0390(12) 0.2673(13) 0.6311(9) 0.151(17) Uiso 0.50 1 d PD A 3 O65B O 0.0969(15) 0.3144(8) 0.5307(5) 0.032(5) Uiso 0.50 1 d PD A 4 O66B O 0.1122(19) 0.2606(13) 0.6382(8) 0.147(17) Uiso 0.50 1 d PD A 4 O67B O -0.0544(8) 0.2723(12) 0.6061(10) 0.101(10) Uiso 0.50 1 d PD A 4 C68 C 0.9953(11) 0.7088(8) 0.0230(4) 0.047(4) Uani 1 1 d D . . F69 F 1.0580(6) 0.7488(7) -0.0245(4) 0.066(3) Uani 1 1 d D . . F70 F 1.0451(7) 0.6933(8) 0.0716(4) 0.082(3) Uani 1 1 d D . . F71 F 1.0237(7) 0.6032(5) 0.0026(4) 0.080(3) Uani 1 1 d D . . S72 S 0.8365(3) 0.8005(3) 0.04755(18) 0.0460(9) Uani 1 1 d D . . O73 O 0.7876(8) 0.7423(7) 0.0960(4) 0.057(3) Uani 1 1 d D . . O74 O 0.8050(8) 0.8047(8) -0.0122(4) 0.061(3) Uani 1 1 d D . . O75 O 0.8264(8) 0.9061(6) 0.0663(4) 0.062(3) Uani 1 1 d D . . C76 C 0.4878(12) 0.1387(7) 0.9232(8) 0.064(5) Uani 1 1 d D . . H76A H 0.4603 0.1594 0.9706 0.077 Uiso 1 1 calc R . . H76B H 0.4149 0.1680 0.9078 0.077 Uiso 1 1 calc R . . Cl77 Cl 0.5802(4) 0.2041(4) 0.8823(2) 0.0681(12) Uani 1 1 d D . . Cl78 Cl 0.5655(4) -0.0113(3) 0.9100(2) 0.0614(10) Uani 1 1 d D . . C79A C 0.168(7) 0.6915(9) 0.2379(8) 0.11(3) Uiso 0.30 1 d PD B 5 H79A H 0.2217 0.6683 0.2667 0.127 Uiso 0.30 1 calc PR B 5 H79B H 0.0977 0.6764 0.2598 0.127 Uiso 0.30 1 calc PR B 5 C79B C 0.1079(12) 0.7135(10) 0.2118(11) 0.056(6) Uiso 0.70 1 d PD B 6 H79C H 0.0453 0.7322 0.1892 0.067 Uiso 0.70 1 calc PR B 6 H79D H 0.0829 0.6820 0.2540 0.067 Uiso 0.70 1 calc PR B 6 Cl80 Cl 0.1175(4) 0.8385(3) 0.2261(2) 0.0678(12) Uani 1 1 d D . . Cl81 Cl 0.2487(5) 0.6096(4) 0.1636(2) 0.0830(15) Uani 1 1 d D . . C82 C 0.2087(10) 0.3931(12) 0.0821(5) 0.049(4) Uani 1 1 d D . . H82A H 0.1686 0.3649 0.0597 0.058 Uiso 1 1 calc R . . H82B H 0.1485 0.4704 0.1029 0.058 Uiso 1 1 calc R . . Cl83 Cl 0.2548(4) 0.3001(4) 0.14232(19) 0.0609(10) Uani 1 1 d D . . Cl84 Cl 0.3313(4) 0.4035(4) 0.0248(2) 0.0765(14) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0165(2) 0.0186(2) 0.0180(2) -0.00126(14) -0.00497(15) -0.00847(15) P2 0.0172(13) 0.0210(14) 0.0252(16) -0.0015(11) -0.0048(12) -0.0094(11) P3 0.0172(13) 0.0192(13) 0.0194(15) -0.0009(11) -0.0053(11) -0.0082(11) P4 0.0186(13) 0.0220(14) 0.0198(15) 0.0011(11) -0.0084(11) -0.0094(11) C5 0.011(5) 0.020(5) 0.023(6) 0.000(4) 0.001(4) -0.003(4) C6 0.029(6) 0.021(5) 0.025(6) -0.002(4) -0.016(5) -0.012(5) C7 0.039(7) 0.032(7) 0.031(7) 0.006(5) -0.021(6) -0.008(6) C8 0.045(8) 0.040(7) 0.024(7) 0.008(5) -0.003(6) -0.027(6) C9 0.042(7) 0.021(6) 0.028(7) -0.002(5) -0.007(6) -0.011(5) C10 0.020(5) 0.022(6) 0.025(6) -0.008(5) -0.008(5) -0.004(5) O11 0.023(4) 0.015(4) 0.027(4) -0.001(3) -0.005(3) -0.008(3) C12 0.030(6) 0.016(5) 0.038(7) -0.001(5) -0.016(5) -0.015(5) C13 0.030(6) 0.032(6) 0.027(6) -0.003(5) 0.001(5) -0.024(5) C14 0.016(5) 0.039(7) 0.037(7) -0.014(6) -0.002(5) -0.008(5) C15 0.024(6) 0.038(7) 0.039(8) -0.006(6) -0.010(6) -0.007(5) C16 0.023(6) 0.024(6) 0.040(7) 0.001(5) -0.019(5) -0.009(5) C17 0.021(5) 0.017(5) 0.032(7) -0.002(4) -0.010(5) -0.010(4) C18 0.015(5) 0.028(6) 0.022(6) -0.003(5) -0.006(4) -0.009(4) C19 0.022(6) 0.039(7) 0.021(6) -0.001(5) -0.006(5) -0.015(5) C20 0.038(7) 0.063(9) 0.022(6) 0.001(6) -0.016(6) -0.026(7) C21 0.032(7) 0.078(10) 0.023(7) -0.028(7) 0.006(5) -0.031(7) C22 0.030(6) 0.039(7) 0.030(7) -0.013(5) 0.000(5) -0.020(6) C23 0.021(6) 0.030(6) 0.028(6) -0.009(5) 0.004(5) -0.013(5) C24 0.029(6) 0.027(6) 0.018(6) 0.002(4) -0.016(5) -0.013(5) C25 0.018(5) 0.019(5) 0.035(7) -0.012(5) -0.012(5) -0.003(4) C26 0.030(6) 0.025(6) 0.028(7) -0.006(5) -0.015(5) -0.006(5) C27 0.048(8) 0.015(6) 0.049(8) -0.007(6) -0.024(7) -0.005(5) C28 0.075(10) 0.024(6) 0.030(7) 0.002(5) -0.025(7) -0.021(7) C29 0.038(7) 0.024(6) 0.025(6) 0.001(5) -0.010(5) -0.016(5) C30 0.020(5) 0.023(5) 0.018(6) -0.008(4) -0.005(4) -0.009(4) C31 0.044(7) 0.023(6) 0.020(6) 0.007(5) -0.014(5) -0.017(5) C32 0.036(7) 0.028(6) 0.031(7) -0.001(5) -0.010(6) -0.009(5) C33 0.047(8) 0.033(7) 0.033(7) -0.010(6) 0.000(6) -0.022(6) C34 0.034(7) 0.028(6) 0.056(9) -0.007(6) -0.018(6) -0.019(6) C35 0.020(6) 0.033(7) 0.039(7) -0.007(5) -0.005(5) -0.014(5) C36 0.020(5) 0.027(6) 0.027(6) 0.002(5) -0.014(5) -0.007(5) C37 0.034(7) 0.045(8) 0.026(7) -0.004(6) -0.007(5) -0.014(6) C38 0.052(9) 0.056(9) 0.026(7) 0.001(6) -0.021(6) -0.015(7) C39 0.052(9) 0.074(11) 0.033(8) 0.022(8) -0.011(7) -0.019(8) C40 0.090(13) 0.083(12) 0.047(10) 0.030(9) -0.032(9) -0.062(11) C41 0.065(10) 0.061(9) 0.035(8) 0.016(7) -0.017(7) -0.048(8) C42 0.013(5) 0.028(6) 0.021(6) -0.009(5) 0.000(4) -0.006(4) C43 0.033(6) 0.024(6) 0.037(7) 0.006(5) -0.013(5) -0.016(5) C44 0.036(7) 0.031(7) 0.046(8) 0.008(6) -0.010(6) -0.011(6) C45 0.028(7) 0.040(8) 0.042(8) -0.002(6) -0.015(6) 0.002(6) C46 0.023(6) 0.037(7) 0.063(10) -0.007(7) -0.020(6) -0.008(6) C47 0.021(6) 0.025(6) 0.044(8) -0.001(5) -0.012(5) -0.011(5) C48 0.021(6) 0.026(6) 0.033(7) -0.002(5) 0.002(5) -0.013(5) C49 0.029(6) 0.018(6) 0.044(8) 0.001(5) -0.014(6) -0.010(5) C50 0.042(7) 0.032(7) 0.026(7) 0.006(5) -0.009(6) -0.014(6) C51 0.033(6) 0.011(5) 0.036(7) -0.001(5) -0.007(5) -0.009(5) C52 0.040(7) 0.022(6) 0.033(7) 0.000(5) -0.001(6) -0.018(5) C53 0.019(6) 0.032(6) 0.032(7) 0.003(5) -0.004(5) -0.012(5) C54 0.021(5) 0.020(5) 0.016(5) 0.006(4) -0.005(4) -0.012(4) C55 0.027(6) 0.025(6) 0.026(6) 0.006(5) -0.009(5) -0.016(5) C56 0.037(7) 0.022(6) 0.037(7) -0.005(5) -0.002(6) -0.010(5) C57 0.043(7) 0.022(6) 0.016(6) -0.007(4) -0.008(5) -0.014(5) C58 0.024(6) 0.025(6) 0.016(6) -0.001(4) -0.006(4) -0.012(5) N59 0.028(5) 0.023(5) 0.012(5) -0.005(4) -0.002(4) -0.009(4) C60 0.103(17) 0.098(15) 0.123(19) 0.068(14) -0.038(15) -0.083(14) S64 0.0411(19) 0.056(2) 0.035(2) -0.0069(17) -0.0199(16) 0.0017(17) C68 0.058(9) 0.038(8) 0.050(9) 0.006(7) -0.020(8) -0.022(7) F69 0.048(5) 0.066(6) 0.070(6) 0.023(5) -0.008(5) -0.022(5) F70 0.072(7) 0.085(7) 0.090(8) 0.014(6) -0.044(6) -0.024(6) F71 0.078(7) 0.032(5) 0.101(8) -0.007(5) -0.004(6) -0.010(5) S72 0.0408(19) 0.0309(17) 0.060(2) 0.0018(16) -0.0078(17) -0.0148(15) O73 0.063(7) 0.060(7) 0.043(6) 0.028(5) -0.012(5) -0.028(6) O74 0.084(8) 0.075(8) 0.053(7) 0.024(6) -0.045(6) -0.050(7) O75 0.068(7) 0.038(6) 0.071(8) -0.017(5) -0.012(6) -0.018(5) C76 0.060(10) 0.080(12) 0.048(10) 0.007(9) -0.001(8) -0.037(9) Cl77 0.072(3) 0.097(3) 0.054(3) 0.015(2) -0.018(2) -0.055(3) Cl78 0.052(2) 0.061(2) 0.061(3) 0.004(2) -0.0197(19) -0.0144(19) Cl80 0.095(3) 0.039(2) 0.076(3) 0.0136(19) -0.036(3) -0.031(2) Cl81 0.119(4) 0.051(2) 0.059(3) -0.005(2) -0.018(3) -0.024(3) C82 0.042(8) 0.054(9) 0.049(9) 0.009(7) -0.013(7) -0.022(7) Cl83 0.073(3) 0.067(3) 0.050(2) 0.0147(19) -0.024(2) -0.036(2) Cl84 0.069(3) 0.057(2) 0.081(3) 0.013(2) 0.012(2) -0.030(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 N59 2.112(9) . ? Pt1 P3 2.280(3) . ? Pt1 P2 2.325(3) . ? Pt1 P4 2.337(3) . ? P2 C42 1.798(11) . ? P2 C48 1.812(11) . ? P2 C54 1.814(11) . ? P3 C18 1.805(10) . ? P3 C5 1.831(11) . ? P3 C24 1.834(11) . ? P4 C36 1.806(12) . ? P4 C30 1.811(11) . ? P4 C17 1.811(11) . ? C5 C10 1.403(15) . ? C5 C6 1.412(15) . ? C6 C7 1.363(17) . ? C6 H6 0.9500 . ? C7 C8 1.378(17) . ? C7 H7 0.9500 . ? C8 C9 1.385(17) . ? C8 H8 0.9500 . ? C9 C10 1.372(16) . ? C9 H9 0.9500 . ? C10 O11 1.378(13) . ? O11 C12 1.411(13) . ? C12 C13 1.358(16) . ? C12 C17 1.386(16) . ? C13 C14 1.374(17) . ? C13 H13 0.9500 . ? C14 C15 1.368(18) . ? C14 H14 0.9500 . ? C15 C16 1.388(16) . ? C15 H15 0.9500 . ? C16 C17 1.406(15) . ? C16 H16 0.9500 . ? C18 C23 1.394(15) . ? C18 C19 1.404(15) . ? C19 C20 1.368(16) . ? C19 H19 0.9500 . ? C20 C21 1.393(19) . ? C20 H20 0.9500 . ? C21 C22 1.360(19) . ? C21 H21 0.9500 . ? C22 C23 1.392(16) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.374(15) . ? C24 C29 1.393(16) . ? C25 C26 1.399(15) . ? C25 H25 0.9500 . ? C26 C27 1.374(18) . ? C26 H26 0.9500 . ? C27 C28 1.348(19) . ? C27 H27 0.9500 . ? C28 C29 1.399(17) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.370(15) . ? C30 C35 1.402(15) . ? C31 C32 1.388(16) . ? C31 H31 0.9500 . ? C32 C33 1.377(18) . ? C32 H32 0.9500 . ? C33 C34 1.395(18) . ? C33 H33 0.9500 . ? C34 C35 1.374(16) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C37 1.404(16) . ? C36 C41 1.406(17) . ? C37 C38 1.366(18) . ? C37 H37 0.9500 . ? C38 C39 1.37(2) . ? C38 H38 0.9500 . ? C39 C40 1.39(2) . ? C39 H39 0.9500 . ? C40 C41 1.38(2) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 C47 1.399(15) . ? C42 C43 1.402(16) . ? C43 C44 1.382(17) . ? C43 H43 0.9500 . ? C44 C45 1.360(19) . ? C44 H44 0.9500 . ? C45 C46 1.40(2) . ? C45 H45 0.9500 . ? C46 C47 1.374(17) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 C49 1.374(17) . ? C48 C53 1.399(16) . ? C49 C50 1.391(16) . ? C49 H49 0.9500 . ? C50 C51 1.373(17) . ? C50 H50 0.9500 . ? C51 C52 1.386(17) . ? C51 H51 0.9500 . ? C52 C53 1.388(16) . ? C52 H52 0.9500 . ? C53 H53 0.9500 . ? C54 N59 1.368(13) . ? C54 C55 1.370(15) . ? C55 C56 1.377(16) . ? C55 H55 0.9500 . ? C56 C57 1.361(17) . ? C56 H56 0.9500 . ? C57 C58 1.390(15) . ? C57 H57 0.9500 . ? C58 N59 1.340(13) . ? C58 H58 0.9500 . ? C60 F62B 1.309(9) . ? C60 F63B 1.321(9) . ? C60 F61A 1.323(9) . ? C60 F62A 1.327(9) . ? C60 F63A 1.343(9) . ? C60 F61B 1.360(9) . ? C60 S64 1.782(14) . ? S64 O67A 1.398(8) . ? S64 O66B 1.399(8) . ? S64 O65B 1.403(7) . ? S64 O65A 1.415(8) . ? S64 O66A 1.438(8) . ? S64 O67B 1.447(8) . ? C68 F69 1.330(8) . ? C68 F71 1.332(8) . ? C68 F70 1.338(8) . ? C68 S72 1.775(13) . ? S72 O73 1.404(6) . ? S72 O75 1.406(7) . ? S72 O74 1.446(7) . ? C76 Cl78 1.752(8) . ? C76 Cl77 1.758(8) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C79A Cl81 1.748(10) . ? C79A Cl80 1.751(10) . ? C79A H79A 0.9900 . ? C79A H79B 0.9900 . ? C79B Cl80 1.748(9) . ? C79B Cl81 1.759(9) . ? C79B H79C 0.9900 . ? C79B H79D 0.9900 . ? C82 Cl84 1.743(8) . ? C82 Cl83 1.748(8) . ? C82 H82A 0.9900 . ? C82 H82B 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 N59 Pt1 P3 168.1(3) . . ? N59 Pt1 P2 68.9(3) . . ? P3 Pt1 P2 99.32(10) . . ? N59 Pt1 P4 92.3(3) . . ? P3 Pt1 P4 98.97(10) . . ? P2 Pt1 P4 157.29(10) . . ? C42 P2 C48 111.5(5) . . ? C42 P2 C54 107.3(5) . . ? C48 P2 C54 106.8(5) . . ? C42 P2 Pt1 128.2(4) . . ? C48 P2 Pt1 113.3(4) . . ? C54 P2 Pt1 83.3(3) . . ? C18 P3 C5 101.8(5) . . ? C18 P3 C24 104.4(5) . . ? C5 P3 C24 107.6(5) . . ? C18 P3 Pt1 113.2(3) . . ? C5 P3 Pt1 118.6(3) . . ? C24 P3 Pt1 110.2(4) . . ? C36 P4 C30 108.4(5) . . ? C36 P4 C17 104.2(5) . . ? C30 P4 C17 103.2(5) . . ? C36 P4 Pt1 107.0(4) . . ? C30 P4 Pt1 112.8(3) . . ? C17 P4 Pt1 120.5(3) . . ? C10 C5 C6 115.7(10) . . ? C10 C5 P3 123.6(9) . . ? C6 C5 P3 120.6(8) . . ? C7 C6 C5 122.4(10) . . ? C7 C6 H6 118.8 . . ? C5 C6 H6 118.8 . . ? C6 C7 C8 119.8(11) . . ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 . . ? C7 C8 C9 120.3(12) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C10 C9 C8 119.4(11) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C9 C10 O11 118.4(10) . . ? C9 C10 C5 122.4(10) . . ? O11 C10 C5 119.2(10) . . ? C10 O11 C12 116.3(8) . . ? C13 C12 C17 122.3(11) . . ? C13 C12 O11 123.4(11) . . ? C17 C12 O11 114.3(9) . . ? C12 C13 C14 119.0(11) . . ? C12 C13 H13 120.5 . . ? C14 C13 H13 120.5 . . ? C15 C14 C13 120.5(11) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C16 121.3(12) . . ? C14 C15 H15 119.3 . . ? C16 C15 H15 119.3 . . ? C15 C16 C17 118.1(12) . . ? C15 C16 H16 120.9 . . ? C17 C16 H16 120.9 . . ? C12 C17 C16 118.7(10) . . ? C12 C17 P4 115.6(8) . . ? C16 C17 P4 125.6(9) . . ? C23 C18 C19 118.3(10) . . ? C23 C18 P3 122.6(8) . . ? C19 C18 P3 119.0(8) . . ? C20 C19 C18 120.3(12) . . ? C20 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? C19 C20 C21 120.7(12) . . ? C19 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C22 C21 C20 119.9(11) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.2(12) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C22 C23 C18 120.6(11) . . ? C22 C23 H23 119.7 . . ? C18 C23 H23 119.7 . . ? C25 C24 C29 121.6(10) . . ? C25 C24 P3 122.1(9) . . ? C29 C24 P3 116.2(8) . . ? C24 C25 C26 117.8(11) . . ? C24 C25 H25 121.1 . . ? C26 C25 H25 121.1 . . ? C27 C26 C25 120.9(11) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C28 C27 C26 120.8(12) . . ? C28 C27 H27 119.6 . . ? C26 C27 H27 119.6 . . ? C27 C28 C29 120.2(13) . . ? C27 C28 H28 119.9 . . ? C29 C28 H28 119.9 . . ? C24 C29 C28 118.6(12) . . ? C24 C29 H29 120.7 . . ? C28 C29 H29 120.7 . . ? C31 C30 C35 120.1(10) . . ? C31 C30 P4 120.0(8) . . ? C35 C30 P4 119.7(8) . . ? C30 C31 C32 120.5(11) . . ? C30 C31 H31 119.8 . . ? C32 C31 H31 119.8 . . ? C33 C32 C31 120.2(12) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C32 C33 C34 119.1(11) . . ? C32 C33 H33 120.5 . . ? C34 C33 H33 120.5 . . ? C35 C34 C33 121.3(11) . . ? C35 C34 H34 119.4 . . ? C33 C34 H34 119.4 . . ? C34 C35 C30 118.9(11) . . ? C34 C35 H35 120.6 . . ? C30 C35 H35 120.6 . . ? C37 C36 C41 118.0(12) . . ? C37 C36 P4 123.9(9) . . ? C41 C36 P4 118.0(9) . . ? C38 C37 C36 119.6(13) . . ? C38 C37 H37 120.2 . . ? C36 C37 H37 120.2 . . ? C37 C38 C39 122.2(14) . . ? C37 C38 H38 118.9 . . ? C39 C38 H38 118.9 . . ? C38 C39 C40 119.5(14) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? C41 C40 C39 119.3(15) . . ? C41 C40 H40 120.4 . . ? C39 C40 H40 120.4 . . ? C40 C41 C36 121.3(14) . . ? C40 C41 H41 119.4 . . ? C36 C41 H41 119.4 . . ? C47 C42 C43 120.0(10) . . ? C47 C42 P2 123.2(9) . . ? C43 C42 P2 116.9(8) . . ? C44 C43 C42 119.4(11) . . ? C44 C43 H43 120.3 . . ? C42 C43 H43 120.3 . . ? C45 C44 C43 120.7(12) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C44 C45 C46 120.2(12) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C47 C46 C45 120.6(12) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C46 C47 C42 119.1(12) . . ? C46 C47 H47 120.4 . . ? C42 C47 H47 120.4 . . ? C49 C48 C53 120.5(11) . . ? C49 C48 P2 118.1(9) . . ? C53 C48 P2 120.7(9) . . ? C48 C49 C50 120.4(11) . . ? C48 C49 H49 119.8 . . ? C50 C49 H49 119.8 . . ? C51 C50 C49 118.7(12) . . ? C51 C50 H50 120.7 . . ? C49 C50 H50 120.7 . . ? C50 C51 C52 122.0(11) . . ? C50 C51 H51 119.0 . . ? C52 C51 H51 119.0 . . ? C51 C52 C53 119.1(11) . . ? C51 C52 H52 120.5 . . ? C53 C52 H52 120.5 . . ? C52 C53 C48 119.3(12) . . ? C52 C53 H53 120.4 . . ? C48 C53 H53 120.4 . . ? N59 C54 C55 123.0(9) . . ? N59 C54 P2 103.6(7) . . ? C55 C54 P2 133.2(8) . . ? C54 C55 C56 118.4(10) . . ? C54 C55 H55 120.8 . . ? C56 C55 H55 120.8 . . ? C57 C56 C55 118.5(11) . . ? C57 C56 H56 120.7 . . ? C55 C56 H56 120.7 . . ? C56 C57 C58 121.9(10) . . ? C56 C57 H57 119.1 . . ? C58 C57 H57 119.1 . . ? N59 C58 C57 119.6(10) . . ? N59 C58 H58 120.2 . . ? C57 C58 H58 120.2 . . ? C58 N59 C54 118.5(9) . . ? C58 N59 Pt1 137.5(8) . . ? C54 N59 Pt1 103.8(6) . . ? F62B C60 F63B 108.5(9) . . ? F62B C60 F61A 94(2) . . ? F63B C60 F61A 110(2) . . ? F63B C60 F62A 98(2) . . ? F61A C60 F62A 106.7(9) . . ? F62B C60 F63A 115(2) . . ? F61A C60 F63A 105.8(9) . . ? F62A C60 F63A 105.2(9) . . ? F62B C60 F61B 103.5(9) . . ? F63B C60 F61B 105.0(8) . . ? F62A C60 F61B 116(2) . . ? F63A C60 F61B 100(2) . . ? F62B C60 S64 115.0(7) . . ? F63B C60 S64 113.8(8) . . ? F61A C60 S64 113.6(8) . . ? F62A C60 S64 113.1(8) . . ? F63A C60 S64 111.9(8) . . ? F61B C60 S64 110.1(7) . . ? O67A S64 O66B 88.9(12) . . ? O67A S64 O65B 133.1(11) . . ? O66B S64 O65B 117.8(6) . . ? O67A S64 O65A 116.7(6) . . ? O66B S64 O65A 134.3(11) . . ? O67A S64 O66A 114.7(6) . . ? O65B S64 O66A 94.3(11) . . ? O65A S64 O66A 112.7(6) . . ? O66B S64 O67B 113.5(6) . . ? O65B S64 O67B 113.3(6) . . ? O65A S64 O67B 95.0(12) . . ? O66A S64 O67B 138.6(11) . . ? O67A S64 C60 104.5(6) . . ? O66B S64 C60 105.0(6) . . ? O65B S64 C60 104.4(5) . . ? O65A S64 C60 104.0(5) . . ? O66A S64 C60 102.0(5) . . ? O67B S64 C60 100.3(5) . . ? F69 C68 F71 106.8(8) . . ? F69 C68 F70 105.1(8) . . ? F71 C68 F70 104.7(8) . . ? F69 C68 S72 113.4(7) . . ? F71 C68 S72 113.5(7) . . ? F70 C68 S72 112.6(7) . . ? O73 S72 O75 117.7(5) . . ? O73 S72 O74 113.2(5) . . ? O75 S72 O74 112.7(5) . . ? O73 S72 C68 104.5(4) . . ? O75 S72 C68 104.5(4) . . ? O74 S72 C68 102.2(4) . . ? Cl78 C76 Cl77 111.7(7) . . ? Cl78 C76 H76A 109.3 . . ? Cl77 C76 H76A 109.3 . . ? Cl78 C76 H76B 109.3 . . ? Cl77 C76 H76B 109.3 . . ? H76A C76 H76B 107.9 . . ? Cl81 C79A Cl80 111.2(8) . . ? Cl81 C79A H79A 109.3 . . ? Cl80 C79A H79A 109.3 . . ? Cl81 C79A H79B 109.4 . . ? Cl80 C79A H79B 109.4 . . ? H79A C79A H79B 108.0 . . ? Cl80 C79B Cl81 110.9(7) . . ? Cl80 C79B H79C 109.5 . . ? Cl81 C79B H79C 109.5 . . ? Cl80 C79B H79D 109.5 . . ? Cl81 C79B H79D 109.5 . . ? H79C C79B H79D 108.1 . . ? Cl84 C82 Cl83 111.6(6) . . ? Cl84 C82 H82A 109.3 . . ? Cl83 C82 H82A 109.3 . . ? Cl84 C82 H82B 109.3 . . ? Cl83 C82 H82B 109.3 . . ? H82A C82 H82B 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 N59 Pt1 P2 C42 -102.7(5) . . . . ? P3 Pt1 P2 C42 78.5(4) . . . . ? P4 Pt1 P2 C42 -138.3(5) . . . . ? N59 Pt1 P2 C48 109.4(5) . . . . ? P3 Pt1 P2 C48 -69.4(4) . . . . ? P4 Pt1 P2 C48 73.8(5) . . . . ? N59 Pt1 P2 C54 4.0(4) . . . . ? P3 Pt1 P2 C54 -174.8(3) . . . . ? P4 Pt1 P2 C54 -31.6(4) . . . . ? N59 Pt1 P3 C18 -10.2(14) . . . . ? P2 Pt1 P3 C18 -4.6(4) . . . . ? P4 Pt1 P3 C18 -171.1(4) . . . . ? N59 Pt1 P3 C5 -129.3(13) . . . . ? P2 Pt1 P3 C5 -123.7(4) . . . . ? P4 Pt1 P3 C5 69.8(4) . . . . ? N59 Pt1 P3 C24 106.2(13) . . . . ? P2 Pt1 P3 C24 111.8(4) . . . . ? P4 Pt1 P3 C24 -54.6(4) . . . . ? N59 Pt1 P4 C36 -52.2(4) . . . . ? P3 Pt1 P4 C36 124.0(4) . . . . ? P2 Pt1 P4 C36 -19.3(5) . . . . ? N59 Pt1 P4 C30 67.0(5) . . . . ? P3 Pt1 P4 C30 -116.9(4) . . . . ? P2 Pt1 P4 C30 99.8(4) . . . . ? N59 Pt1 P4 C17 -170.7(5) . . . . ? P3 Pt1 P4 C17 5.5(4) . . . . ? P2 Pt1 P4 C17 -137.8(5) . . . . ? C18 P3 C5 C10 -166.5(9) . . . . ? C24 P3 C5 C10 84.1(9) . . . . ? Pt1 P3 C5 C10 -41.6(10) . . . . ? C18 P3 C5 C6 9.1(9) . . . . ? C24 P3 C5 C6 -100.3(9) . . . . ? Pt1 P3 C5 C6 133.9(7) . . . . ? C10 C5 C6 C7 1.0(15) . . . . ? P3 C5 C6 C7 -174.9(9) . . . . ? C5 C6 C7 C8 -0.4(18) . . . . ? C6 C7 C8 C9 -0.3(19) . . . . ? C7 C8 C9 C10 0.4(19) . . . . ? C8 C9 C10 O11 178.1(10) . . . . ? C8 C9 C10 C5 0.2(17) . . . . ? C6 C5 C10 C9 -0.9(15) . . . . ? P3 C5 C10 C9 174.8(8) . . . . ? C6 C5 C10 O11 -178.8(9) . . . . ? P3 C5 C10 O11 -3.1(14) . . . . ? C9 C10 O11 C12 100.2(11) . . . . ? C5 C10 O11 C12 -81.8(12) . . . . ? C10 O11 C12 C13 -45.2(13) . . . . ? C10 O11 C12 C17 136.8(9) . . . . ? C17 C12 C13 C14 -0.3(16) . . . . ? O11 C12 C13 C14 -178.2(9) . . . . ? C12 C13 C14 C15 -0.4(17) . . . . ? C13 C14 C15 C16 1.1(19) . . . . ? C14 C15 C16 C17 -0.8(17) . . . . ? C13 C12 C17 C16 0.5(15) . . . . ? O11 C12 C17 C16 178.5(9) . . . . ? C13 C12 C17 P4 -177.7(8) . . . . ? O11 C12 C17 P4 0.3(11) . . . . ? C15 C16 C17 C12 0.0(15) . . . . ? C15 C16 C17 P4 178.1(9) . . . . ? C36 P4 C17 C12 178.8(8) . . . . ? C30 P4 C17 C12 65.6(8) . . . . ? Pt1 P4 C17 C12 -61.3(8) . . . . ? C36 P4 C17 C16 0.7(10) . . . . ? C30 P4 C17 C16 -112.5(9) . . . . ? Pt1 P4 C17 C16 120.6(8) . . . . ? C5 P3 C18 C23 -110.9(10) . . . . ? C24 P3 C18 C23 0.9(11) . . . . ? Pt1 P3 C18 C23 120.7(9) . . . . ? C5 P3 C18 C19 64.9(9) . . . . ? C24 P3 C18 C19 176.8(9) . . . . ? Pt1 P3 C18 C19 -63.5(9) . . . . ? C23 C18 C19 C20 -0.5(17) . . . . ? P3 C18 C19 C20 -176.5(9) . . . . ? C18 C19 C20 C21 0.0(18) . . . . ? C19 C20 C21 C22 0.6(19) . . . . ? C20 C21 C22 C23 -0.6(18) . . . . ? C21 C22 C23 C18 0.1(18) . . . . ? C19 C18 C23 C22 0.4(16) . . . . ? P3 C18 C23 C22 176.3(9) . . . . ? C18 P3 C24 C25 -100.9(9) . . . . ? C5 P3 C24 C25 6.7(10) . . . . ? Pt1 P3 C24 C25 137.3(8) . . . . ? C18 P3 C24 C29 76.0(9) . . . . ? C5 P3 C24 C29 -176.4(8) . . . . ? Pt1 P3 C24 C29 -45.8(9) . . . . ? C29 C24 C25 C26 3.4(15) . . . . ? P3 C24 C25 C26 -179.8(8) . . . . ? C24 C25 C26 C27 -1.9(16) . . . . ? C25 C26 C27 C28 -0.4(18) . . . . ? C26 C27 C28 C29 1.3(18) . . . . ? C25 C24 C29 C28 -2.6(16) . . . . ? P3 C24 C29 C28 -179.6(8) . . . . ? C27 C28 C29 C24 0.2(17) . . . . ? C36 P4 C30 C31 124.2(9) . . . . ? C17 P4 C30 C31 -125.7(9) . . . . ? Pt1 P4 C30 C31 5.9(10) . . . . ? C36 P4 C30 C35 -61.0(10) . . . . ? C17 P4 C30 C35 49.0(10) . . . . ? Pt1 P4 C30 C35 -179.3(8) . . . . ? C35 C30 C31 C32 2.0(17) . . . . ? P4 C30 C31 C32 176.7(9) . . . . ? C30 C31 C32 C33 -1.3(18) . . . . ? C31 C32 C33 C34 0.1(19) . . . . ? C32 C33 C34 C35 0(2) . . . . ? C33 C34 C35 C30 0.2(19) . . . . ? C31 C30 C35 C34 -1.4(17) . . . . ? P4 C30 C35 C34 -176.2(9) . . . . ? C30 P4 C36 C37 1.6(11) . . . . ? C17 P4 C36 C37 -107.8(10) . . . . ? Pt1 P4 C36 C37 123.5(9) . . . . ? C30 P4 C36 C41 -174.7(10) . . . . ? C17 P4 C36 C41 75.9(10) . . . . ? Pt1 P4 C36 C41 -52.8(10) . . . . ? C41 C36 C37 C38 -4.2(18) . . . . ? P4 C36 C37 C38 179.5(10) . . . . ? C36 C37 C38 C39 5(2) . . . . ? C37 C38 C39 C40 -3(2) . . . . ? C38 C39 C40 C41 1(3) . . . . ? C39 C40 C41 C36 -1(2) . . . . ? C37 C36 C41 C40 2(2) . . . . ? P4 C36 C41 C40 179.0(12) . . . . ? C48 P2 C42 C47 -15.7(11) . . . . ? C54 P2 C42 C47 100.9(10) . . . . ? Pt1 P2 C42 C47 -164.0(7) . . . . ? C48 P2 C42 C43 165.5(8) . . . . ? C54 P2 C42 C43 -77.9(9) . . . . ? Pt1 P2 C42 C43 17.2(10) . . . . ? C47 C42 C43 C44 0.3(17) . . . . ? P2 C42 C43 C44 179.1(9) . . . . ? C42 C43 C44 C45 -0.1(19) . . . . ? C43 C44 C45 C46 0(2) . . . . ? C44 C45 C46 C47 0(2) . . . . ? C45 C46 C47 C42 0.2(19) . . . . ? C43 C42 C47 C46 -0.3(17) . . . . ? P2 C42 C47 C46 -179.1(9) . . . . ? C42 P2 C48 C49 147.3(9) . . . . ? C54 P2 C48 C49 30.4(10) . . . . ? Pt1 P2 C48 C49 -59.4(10) . . . . ? C42 P2 C48 C53 -42.2(10) . . . . ? C54 P2 C48 C53 -159.0(9) . . . . ? Pt1 P2 C48 C53 111.2(9) . . . . ? C53 C48 C49 C50 3.3(18) . . . . ? P2 C48 C49 C50 173.8(9) . . . . ? C48 C49 C50 C51 -1.1(18) . . . . ? C49 C50 C51 C52 -0.9(19) . . . . ? C50 C51 C52 C53 0.7(18) . . . . ? C51 C52 C53 C48 1.5(17) . . . . ? C49 C48 C53 C52 -3.4(17) . . . . ? P2 C48 C53 C52 -173.7(9) . . . . ? C42 P2 C54 N59 122.1(7) . . . . ? C48 P2 C54 N59 -118.2(7) . . . . ? Pt1 P2 C54 N59 -5.9(6) . . . . ? C42 P2 C54 C55 -53.3(12) . . . . ? C48 P2 C54 C55 66.4(12) . . . . ? Pt1 P2 C54 C55 178.7(11) . . . . ? N59 C54 C55 C56 2.3(16) . . . . ? P2 C54 C55 C56 177.0(9) . . . . ? C54 C55 C56 C57 -2.7(17) . . . . ? C55 C56 C57 C58 2.7(18) . . . . ? C56 C57 C58 N59 -2.3(17) . . . . ? C57 C58 N59 C54 1.8(15) . . . . ? C57 C58 N59 Pt1 175.3(8) . . . . ? C55 C54 N59 C58 -1.9(15) . . . . ? P2 C54 N59 C58 -177.9(8) . . . . ? C55 C54 N59 Pt1 -177.3(9) . . . . ? P2 C54 N59 Pt1 6.6(7) . . . . ? P3 Pt1 N59 C58 -173.6(8) . . . . ? P2 Pt1 N59 C58 -179.5(12) . . . . ? P4 Pt1 N59 C58 -12.5(11) . . . . ? P3 Pt1 N59 C54 0.5(17) . . . . ? P2 Pt1 N59 C54 -5.4(6) . . . . ? P4 Pt1 N59 C54 161.6(6) . . . . ? F62B C60 S64 O67A 173.3(13) . . . . ? F63B C60 S64 O67A -60.7(13) . . . . ? F61A C60 S64 O67A 67(3) . . . . ? F62A C60 S64 O67A -171(3) . . . . ? F63A C60 S64 O67A -53(2) . . . . ? F61B C60 S64 O67A 56.8(13) . . . . ? F62B C60 S64 O66B -93.9(13) . . . . ? F63B C60 S64 O66B 32.1(13) . . . . ? F61A C60 S64 O66B 160(3) . . . . ? F62A C60 S64 O66B -79(3) . . . . ? F63A C60 S64 O66B 40(2) . . . . ? F61B C60 S64 O66B 149.6(12) . . . . ? F62B C60 S64 O65B 30.7(12) . . . . ? F63B C60 S64 O65B 156.7(12) . . . . ? F61A C60 S64 O65B -76(2) . . . . ? F62A C60 S64 O65B 46(2) . . . . ? F63A C60 S64 O65B 164(2) . . . . ? F61B C60 S64 O65B -85.8(11) . . . . ? F62B C60 S64 O65A 50.4(12) . . . . ? F63B C60 S64 O65A 176.4(13) . . . . ? F61A C60 S64 O65A -56(2) . . . . ? F62A C60 S64 O65A 66(2) . . . . ? F63A C60 S64 O65A -176(2) . . . . ? F61B C60 S64 O65A -66.1(12) . . . . ? F62B C60 S64 O66A -67.0(12) . . . . ? F63B C60 S64 O66A 59.1(13) . . . . ? F61A C60 S64 O66A -174(2) . . . . ? F62A C60 S64 O66A -52(3) . . . . ? F63A C60 S64 O66A 67(2) . . . . ? F61B C60 S64 O66A 176.6(12) . . . . ? F62B C60 S64 O67B 148.2(12) . . . . ? F63B C60 S64 O67B -85.8(13) . . . . ? F61A C60 S64 O67B 42(2) . . . . ? F62A C60 S64 O67B 163(2) . . . . ? F63A C60 S64 O67B -78(2) . . . . ? F61B C60 S64 O67B 31.7(12) . . . . ? F69 C68 S72 O73 178.5(6) . . . . ? F71 C68 S72 O73 56.4(7) . . . . ? F70 C68 S72 O73 -62.4(7) . . . . ? F69 C68 S72 O75 -57.3(7) . . . . ? F71 C68 S72 O75 -179.4(7) . . . . ? F70 C68 S72 O75 61.8(7) . . . . ? F69 C68 S72 O74 60.3(7) . . . . ? F71 C68 S72 O74 -61.9(7) . . . . ? F70 C68 S72 O74 179.4(6) . . . . ? Cl81 C79B Cl80 C79A -63(2) . . . . ? Cl81 C79A Cl80 C79B 64(2) . . . . ? Cl80 C79A Cl81 C79B -64(2) . . . . ? Cl80 C79B Cl81 C79A 64(2) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 3.133 _refine_diff_density_min -1.648 _refine_diff_density_rms 0.208 data_Pt1c _database_code_depnum_ccdc_archive 'CCDC 904332' #TrackingRef 'publ.cif' # Laboratoire de Chimie de Coordination # 205 Route de Narbonne # 31077 Toulouse Cedex 04 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C55 H46 N O P3 Pt Si, 2(C F3 O3 S), C H2 Cl2' _chemical_formula_sum 'C58 H48 Cl2 F6 N O7 P3 Pt S2 Si' _chemical_formula_weight 1436.13 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.757(5) _cell_length_b 13.009(3) _cell_length_c 38.060(8) _cell_angle_alpha 90 _cell_angle_beta 91.27(3) _cell_angle_gamma 90 _cell_volume 11760(4) _cell_formula_units_Z 8 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 7996 _cell_measurement_theta_min 1.65 _cell_measurement_theta_max 26.05 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.622 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5728 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 2.722 _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 0.794 _exptl_absorpt_correction_T_max 0.916 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 180 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Stoe IPDS' _diffrn_measurement_method \f _diffrn_standards_number 200 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 4 _diffrn_standards_decay_% 0 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_unetI/netI 0.0328 _diffrn_reflns_number 35260 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 24.2 _diffrn_reflns_theta_full 24.2 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _reflns_number_total 9350 _reflns_number_gt 8011 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Stoe IPDS software (Stoe, 1996)' _computing_cell_refinement 'Stoe IPDS software (Stoe, 1996)' _computing_data_reduction 'XRED (Stoe, 1.08, 1996)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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^)+(0.0609P)^2^+56.2435P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 9350 _refine_ls_number_parameters 738 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0473 _refine_ls_R_factor_gt 0.0395 _refine_ls_wR_factor_ref 0.1015 _refine_ls_wR_factor_gt 0.0958 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.906 _refine_diff_density_min -2.251 _refine_diff_density_rms 0.12 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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 0.006 '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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.438742(7) 0.261493(13) 0.114144(5) 0.02066(8) Uani 1 1 d . . . Si1 Si 0.60780(6) 0.51396(11) 0.17598(4) 0.0313(3) Uani 1 1 d . . . P1 P 0.35325(5) 0.33636(9) 0.12555(3) 0.0259(3) Uani 1 1 d . . . P2 P 0.46592(5) 0.36279(9) 0.06921(3) 0.0227(3) Uani 1 1 d . . . P3 P 0.52429(5) 0.16604(9) 0.11744(3) 0.0240(3) Uani 1 1 d . . . N1 N 0.39909(17) 0.1864(3) 0.15606(10) 0.0241(9) Uani 1 1 d . . . O1 O 0.52731(14) 0.3764(3) 0.13836(9) 0.0285(8) Uani 1 1 d . . . C1 C 0.5229(2) 0.4498(4) 0.08184(13) 0.0242(10) Uani 1 1 d . . . C2 C 0.5412(2) 0.5273(4) 0.05888(14) 0.0329(12) Uani 1 1 d . . . H2 H 0.525 0.5321 0.0359 0.039 Uiso 1 1 calc R . . C3 C 0.5824(3) 0.5963(4) 0.06943(16) 0.0394(14) Uani 1 1 d . . . H3 H 0.5955 0.6461 0.0533 0.047 Uiso 1 1 calc R . . C4 C 0.6051(2) 0.5938(4) 0.10349(15) 0.0351(13) Uani 1 1 d . . . H4 H 0.6334 0.6419 0.1103 0.042 Uiso 1 1 calc R . . C5 C 0.5867(2) 0.5214(4) 0.12787(14) 0.0282(11) Uani 1 1 d . . . C6 C 0.5472(2) 0.4502(4) 0.11537(13) 0.0261(11) Uani 1 1 d . . . C7 C 0.5650(2) 0.3199(4) 0.15995(13) 0.0253(10) Uani 1 1 d . . . C8 C 0.5611(2) 0.2134(4) 0.15674(13) 0.0264(10) Uani 1 1 d . . . C9 C 0.5931(2) 0.1544(4) 0.18063(13) 0.0295(11) Uani 1 1 d . . . H9 H 0.5902 0.0816 0.1803 0.035 Uiso 1 1 calc R . . C10 C 0.6291(2) 0.2024(5) 0.20472(15) 0.0368(13) Uani 1 1 d . . . H10 H 0.65 0.1624 0.2213 0.044 Uiso 1 1 calc R . . C11 C 0.6347(2) 0.3088(4) 0.20475(15) 0.0361(12) Uani 1 1 d . . . H11 H 0.6614 0.3401 0.2203 0.043 Uiso 1 1 calc R . . C12 C 0.6018(2) 0.3710(4) 0.18223(14) 0.0299(11) Uani 1 1 d . . . C13 C 0.6804(2) 0.5603(5) 0.18474(18) 0.0455(15) Uani 1 1 d . . . H13A H 0.7067 0.5206 0.1707 0.068 Uiso 1 1 calc R . . H13B H 0.69 0.5517 0.2097 0.068 Uiso 1 1 calc R . . H13C H 0.683 0.6332 0.1785 0.068 Uiso 1 1 calc R . . C14 C 0.5552(3) 0.5830(5) 0.20263(18) 0.0463(15) Uani 1 1 d . . . H14A H 0.5647 0.5748 0.2277 0.069 Uiso 1 1 calc R . . H14B H 0.5176 0.5545 0.1977 0.069 Uiso 1 1 calc R . . H14C H 0.5554 0.6562 0.1966 0.069 Uiso 1 1 calc R . . C15 C 0.3481(2) 0.2323(3) 0.15716(13) 0.0225(10) Uani 1 1 d . . . C16 C 0.3076(2) 0.2029(4) 0.18062(14) 0.0296(11) Uani 1 1 d . . . H16 H 0.2718 0.2351 0.1809 0.035 Uiso 1 1 calc R . . C17 C 0.3218(2) 0.1236(4) 0.20387(14) 0.0295(11) Uani 1 1 d . . . H17 H 0.295 0.0999 0.2202 0.035 Uiso 1 1 calc R . . C18 C 0.3744(2) 0.0798(4) 0.20322(13) 0.0285(11) Uani 1 1 d . . . H18 H 0.3842 0.0272 0.2195 0.034 Uiso 1 1 calc R . . C19 C 0.4126(2) 0.1118(4) 0.17904(13) 0.0279(11) Uani 1 1 d . . . H19 H 0.4489 0.0809 0.1786 0.034 Uiso 1 1 calc R . . C111 C 0.3517(2) 0.4535(4) 0.15128(15) 0.0330(12) Uani 1 1 d . . . C112 C 0.4012(2) 0.5080(4) 0.15764(16) 0.0392(13) Uani 1 1 d . . . H112 H 0.4354 0.4846 0.148 0.047 Uiso 1 1 calc R . . C113 C 0.4006(3) 0.5958(5) 0.1778(2) 0.0587(19) Uani 1 1 d . . . H113 H 0.4344 0.6336 0.1817 0.07 Uiso 1 1 calc R . . C114 C 0.3509(4) 0.6290(5) 0.1923(2) 0.070(2) Uani 1 1 d . . . H114 H 0.3505 0.6897 0.2062 0.084 Uiso 1 1 calc R . . C115 C 0.3022(3) 0.5744(5) 0.1866(2) 0.068(2) Uani 1 1 d . . . H115 H 0.2683 0.5973 0.1968 0.082 Uiso 1 1 calc R . . C116 C 0.3018(3) 0.4862(5) 0.16625(19) 0.0507(17) Uani 1 1 d . . . H116 H 0.2679 0.4486 0.1625 0.061 Uiso 1 1 calc R . . C121 C 0.2952(2) 0.3334(4) 0.09475(15) 0.0340(12) Uani 1 1 d . . . C122 C 0.2872(3) 0.2443(5) 0.0762(2) 0.061(2) Uani 1 1 d . . . H122 H 0.3115 0.1872 0.0801 0.073 Uiso 1 1 calc R . . C123 C 0.2432(4) 0.2382(7) 0.0513(3) 0.091(3) Uani 1 1 d . . . H123 H 0.2373 0.1759 0.0387 0.109 Uiso 1 1 calc R . . C124 C 0.2086(4) 0.3196(8) 0.0449(3) 0.086(3) Uani 1 1 d . . . H124 H 0.1783 0.3139 0.0283 0.103 Uiso 1 1 calc R . . C125 C 0.2180(3) 0.4105(7) 0.0626(3) 0.080(3) Uani 1 1 d . . . H125 H 0.1949 0.4684 0.0575 0.096 Uiso 1 1 calc R . . C126 C 0.2611(3) 0.4187(5) 0.0879(2) 0.0547(18) Uani 1 1 d . . . H126 H 0.2671 0.4813 0.1003 0.066 Uiso 1 1 calc R . . C211 C 0.4116(2) 0.4503(4) 0.05247(14) 0.0276(11) Uani 1 1 d . . . C212 C 0.4021(2) 0.5427(4) 0.06961(16) 0.0359(13) Uani 1 1 d . . . H212 H 0.425 0.5615 0.0894 0.043 Uiso 1 1 calc R . . C213 C 0.3590(3) 0.6084(4) 0.0578(2) 0.0502(17) Uani 1 1 d . . . H213 H 0.3522 0.6711 0.0698 0.06 Uiso 1 1 calc R . . C214 C 0.3264(3) 0.5816(6) 0.0288(2) 0.0550(19) Uani 1 1 d . . . H214 H 0.2972 0.6261 0.0207 0.066 Uiso 1 1 calc R . . C215 C 0.3359(3) 0.4920(6) 0.01185(19) 0.0567(18) Uani 1 1 d . . . H215 H 0.3135 0.4748 -0.0083 0.068 Uiso 1 1 calc R . . C216 C 0.3778(2) 0.4248(5) 0.02336(16) 0.0418(14) Uani 1 1 d . . . H216 H 0.3834 0.3616 0.0114 0.05 Uiso 1 1 calc R . . C221 C 0.4827(2) 0.2846(4) 0.03145(13) 0.0260(10) Uani 1 1 d . . . C222 C 0.5239(2) 0.3067(4) 0.00755(14) 0.0314(12) Uani 1 1 d . . . H222 H 0.5478 0.3646 0.011 0.038 Uiso 1 1 calc R . . C223 C 0.5302(3) 0.2430(4) -0.02163(17) 0.0438(15) Uani 1 1 d . . . H223 H 0.5586 0.2574 -0.0381 0.053 Uiso 1 1 calc R . . C224 C 0.4954(3) 0.1594(5) -0.02673(16) 0.0525(18) Uani 1 1 d . . . H224 H 0.4999 0.1166 -0.0467 0.063 Uiso 1 1 calc R . . C225 C 0.4540(3) 0.1374(5) -0.00311(16) 0.0471(16) Uani 1 1 d . . . H225 H 0.4299 0.0801 -0.007 0.057 Uiso 1 1 calc R . . C226 C 0.4476(2) 0.1987(4) 0.02623(14) 0.0354(12) Uani 1 1 d . . . H226 H 0.4195 0.1827 0.0428 0.042 Uiso 1 1 calc R . . C311 C 0.5179(2) 0.0266(4) 0.12109(13) 0.0268(11) Uani 1 1 d . . . C312 C 0.5656(2) -0.0334(4) 0.12700(14) 0.0318(12) Uani 1 1 d . . . H312 H 0.6015 -0.0016 0.1291 0.038 Uiso 1 1 calc R . . C313 C 0.5613(3) -0.1382(4) 0.12979(16) 0.0422(14) Uani 1 1 d . . . H313 H 0.5936 -0.1787 0.135 0.051 Uiso 1 1 calc R . . C314 C 0.5092(3) -0.1844(4) 0.12487(18) 0.0479(16) Uani 1 1 d . . . H314 H 0.5061 -0.2571 0.1265 0.057 Uiso 1 1 calc R . . C315 C 0.4619(3) -0.1272(4) 0.11765(16) 0.0409(14) Uani 1 1 d . . . H315 H 0.4266 -0.1602 0.114 0.049 Uiso 1 1 calc R . . C316 C 0.4658(2) -0.0201(4) 0.11567(13) 0.0311(11) Uani 1 1 d . . . H316 H 0.4333 0.0203 0.1107 0.037 Uiso 1 1 calc R . . C321 C 0.5787(2) 0.1780(4) 0.08422(13) 0.0278(11) Uani 1 1 d . . . C322 C 0.5769(2) 0.1125(4) 0.05509(14) 0.0309(11) Uani 1 1 d . . . H322 H 0.5477 0.0628 0.0528 0.037 Uiso 1 1 calc R . . C323 C 0.6169(2) 0.1193(4) 0.02976(16) 0.0384(13) Uani 1 1 d . . . H323 H 0.6151 0.0741 0.0102 0.046 Uiso 1 1 calc R . . C324 C 0.6595(3) 0.1910(5) 0.03231(17) 0.0421(14) Uani 1 1 d . . . H324 H 0.6874 0.1947 0.0148 0.05 Uiso 1 1 calc R . . C325 C 0.6611(3) 0.2577(5) 0.06081(18) 0.0426(15) Uani 1 1 d . . . H325 H 0.6897 0.3087 0.0624 0.051 Uiso 1 1 calc R . . C326 C 0.6219(2) 0.2509(4) 0.08667(16) 0.0357(13) Uani 1 1 d . . . H326 H 0.6241 0.2958 0.1063 0.043 Uiso 1 1 calc R . . S100 S 0.66288(6) 0.86337(11) 0.21620(4) 0.0391(3) Uani 1 1 d . . . O101 O 0.68811(18) 0.8345(3) 0.18374(11) 0.0466(10) Uani 1 1 d . . . O102 O 0.6485(3) 0.9683(4) 0.21944(15) 0.086(2) Uani 1 1 d . . . O103 O 0.6217(2) 0.7913(5) 0.22836(17) 0.0763(16) Uani 1 1 d . . . C100 C 0.7186(3) 0.8479(5) 0.24861(17) 0.0441(15) Uani 1 1 d . . . F101 F 0.76265(19) 0.9064(4) 0.24129(13) 0.0879(17) Uani 1 1 d . . . F102 F 0.73762(18) 0.7521(3) 0.25048(11) 0.0575(11) Uani 1 1 d . . . F103 F 0.7024(2) 0.8727(3) 0.28086(10) 0.0653(11) Uani 1 1 d . . . S200 S 0.31648(7) 0.93921(12) 0.06054(5) 0.0463(4) Uani 1 1 d . . . O201 O 0.3480(3) 1.0303(5) 0.0580(2) 0.120(3) Uani 1 1 d . . . O202 O 0.3531(3) 0.8550(5) 0.06362(17) 0.098(2) Uani 1 1 d . . . O203 O 0.2698(3) 0.9257(9) 0.03899(18) 0.131(4) Uani 1 1 d . . . C200 C 0.2885(3) 0.9478(7) 0.1038(2) 0.070(2) Uani 1 1 d . . . F201 F 0.2479(4) 1.0216(7) 0.1038(2) 0.176(4) Uani 1 1 d . . . F202 F 0.2610(3) 0.8687(5) 0.11395(14) 0.124(3) Uani 1 1 d . . . F203 F 0.3242(3) 0.9748(8) 0.12756(18) 0.161(4) Uani 1 1 d . . . C1S C 0.5 0.8692(8) 0.25 0.049(2) Uani 1 2 d S . . Cl1 Cl 0.47472(18) 0.8561(3) 0.20551(9) 0.0616(9) Uani 0.5 1 d P . . Cl2 Cl 0.5 1.0049(3) 0.25 0.162(3) Uani 1 2 d S . . C2S C 0.5 0.2785(7) 0.25 0.052(2) Uani 1 2 d S . . Cl3 Cl 0.45492(8) 0.35493(14) 0.22307(4) 0.0569(4) Uani 1 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 0.02512(12) 0.01721(11) 0.01966(12) -0.00025(7) 0.00082(8) -0.00114(7) Si1 0.0328(8) 0.0283(7) 0.0326(8) -0.0043(6) -0.0050(6) -0.0053(6) P1 0.0277(7) 0.0207(6) 0.0293(7) 0.0038(5) 0.0005(5) 0.0018(5) P2 0.0308(7) 0.0174(6) 0.0199(6) 0.0007(5) -0.0012(5) -0.0021(5) P3 0.0260(6) 0.0213(6) 0.0245(7) 0.0007(5) -0.0017(5) -0.0018(5) N1 0.029(2) 0.020(2) 0.023(2) -0.0019(16) -0.0020(17) 0.0033(16) O1 0.0279(18) 0.0245(17) 0.033(2) 0.0076(14) -0.0074(15) -0.0061(14) C1 0.028(3) 0.019(2) 0.026(3) 0.0007(19) 0.001(2) -0.0016(19) C2 0.047(3) 0.024(3) 0.027(3) 0.002(2) -0.002(2) -0.006(2) C3 0.056(4) 0.023(3) 0.039(3) 0.002(2) 0.002(3) -0.012(2) C4 0.043(3) 0.020(2) 0.042(3) -0.004(2) -0.002(3) -0.010(2) C5 0.032(3) 0.018(2) 0.034(3) -0.004(2) -0.004(2) -0.003(2) C6 0.028(3) 0.021(2) 0.029(3) 0.004(2) 0.003(2) 0.001(2) C7 0.023(2) 0.030(3) 0.024(3) 0.002(2) -0.002(2) 0.000(2) C8 0.025(3) 0.031(3) 0.023(3) 0.000(2) -0.002(2) -0.003(2) C9 0.036(3) 0.026(3) 0.027(3) -0.001(2) -0.004(2) 0.001(2) C10 0.040(3) 0.041(3) 0.029(3) 0.000(2) -0.013(2) 0.006(3) C11 0.035(3) 0.040(3) 0.033(3) -0.006(2) -0.010(2) -0.002(2) C12 0.032(3) 0.033(3) 0.025(3) 0.002(2) -0.005(2) 0.002(2) C13 0.034(3) 0.046(3) 0.056(4) -0.012(3) -0.004(3) -0.006(3) C14 0.052(4) 0.039(3) 0.048(4) -0.011(3) 0.004(3) -0.007(3) C15 0.025(2) 0.019(2) 0.024(3) -0.0016(18) -0.003(2) -0.0024(18) C16 0.024(3) 0.030(3) 0.034(3) 0.001(2) 0.003(2) 0.000(2) C17 0.030(3) 0.031(3) 0.028(3) 0.002(2) 0.009(2) -0.006(2) C18 0.037(3) 0.024(2) 0.024(3) 0.002(2) -0.001(2) -0.003(2) C19 0.031(3) 0.026(3) 0.026(3) 0.000(2) 0.005(2) 0.001(2) C111 0.036(3) 0.022(3) 0.041(3) 0.002(2) 0.009(2) 0.006(2) C112 0.041(3) 0.033(3) 0.043(3) -0.007(2) 0.002(3) 0.007(2) C113 0.058(4) 0.039(4) 0.079(5) -0.023(3) -0.001(4) 0.001(3) C114 0.082(5) 0.039(4) 0.089(6) -0.030(4) 0.020(5) 0.005(4) C115 0.068(5) 0.039(4) 0.099(6) -0.017(4) 0.039(4) 0.003(3) C116 0.053(4) 0.031(3) 0.069(5) -0.004(3) 0.025(3) 0.001(3) C121 0.024(3) 0.038(3) 0.040(3) 0.009(2) -0.004(2) 0.002(2) C122 0.065(5) 0.046(4) 0.069(5) -0.001(3) -0.037(4) 0.003(3) C123 0.104(8) 0.065(5) 0.100(8) -0.004(5) -0.069(6) -0.009(5) C124 0.070(6) 0.086(7) 0.100(7) 0.022(5) -0.054(5) -0.006(5) C125 0.056(5) 0.065(5) 0.117(8) 0.040(5) -0.035(5) 0.007(4) C126 0.039(4) 0.043(4) 0.082(5) 0.019(3) -0.008(3) 0.007(3) C211 0.032(3) 0.020(2) 0.030(3) 0.010(2) -0.002(2) -0.001(2) C212 0.036(3) 0.024(3) 0.047(3) 0.007(2) -0.007(2) 0.000(2) C213 0.039(3) 0.025(3) 0.087(5) 0.016(3) 0.011(3) 0.007(2) C214 0.044(4) 0.056(4) 0.064(5) 0.034(4) -0.003(3) 0.013(3) C215 0.053(4) 0.070(5) 0.047(4) 0.015(3) -0.014(3) 0.001(3) C216 0.042(3) 0.047(3) 0.035(3) 0.004(3) -0.008(3) 0.003(3) C221 0.035(3) 0.023(2) 0.021(3) -0.0005(19) -0.005(2) 0.000(2) C222 0.044(3) 0.020(2) 0.030(3) 0.000(2) 0.005(2) -0.002(2) C223 0.065(4) 0.034(3) 0.033(3) 0.002(2) 0.015(3) 0.000(3) C224 0.096(5) 0.033(3) 0.029(3) -0.012(2) 0.014(3) -0.009(3) C225 0.075(4) 0.034(3) 0.033(3) -0.011(3) 0.003(3) -0.014(3) C226 0.050(3) 0.030(3) 0.027(3) -0.004(2) 0.006(2) -0.010(2) C311 0.037(3) 0.020(2) 0.024(3) 0.0017(19) 0.001(2) -0.005(2) C312 0.043(3) 0.023(3) 0.029(3) -0.002(2) -0.003(2) -0.002(2) C313 0.054(4) 0.030(3) 0.042(3) -0.001(2) -0.008(3) 0.006(3) C314 0.065(4) 0.022(3) 0.056(4) 0.004(3) -0.001(3) -0.011(3) C315 0.047(3) 0.029(3) 0.047(4) 0.001(2) 0.002(3) -0.013(3) C316 0.039(3) 0.027(3) 0.027(3) -0.001(2) 0.000(2) -0.002(2) C321 0.030(3) 0.025(2) 0.028(3) 0.000(2) -0.004(2) -0.004(2) C322 0.036(3) 0.025(3) 0.032(3) 0.002(2) 0.004(2) -0.004(2) C323 0.049(3) 0.029(3) 0.038(3) -0.003(2) 0.009(3) 0.006(2) C324 0.042(3) 0.038(3) 0.046(4) 0.005(3) 0.012(3) -0.004(3) C325 0.036(3) 0.042(3) 0.049(4) -0.001(3) 0.009(3) -0.012(2) C326 0.039(3) 0.031(3) 0.037(3) -0.005(2) -0.002(3) -0.004(2) S100 0.0346(7) 0.0332(7) 0.0492(9) -0.0072(6) -0.0055(6) 0.0088(6) O101 0.044(2) 0.049(2) 0.047(3) 0.000(2) -0.0068(19) 0.0072(19) O102 0.134(5) 0.048(3) 0.074(4) -0.017(3) -0.040(4) 0.047(3) O103 0.039(3) 0.087(4) 0.103(5) -0.009(3) 0.016(3) -0.021(3) C100 0.049(4) 0.037(3) 0.046(4) 0.006(3) 0.000(3) -0.005(3) F101 0.068(3) 0.116(4) 0.078(3) 0.037(3) -0.032(2) -0.049(3) F102 0.068(3) 0.055(2) 0.049(2) 0.0078(17) 0.005(2) 0.0307(19) F103 0.100(3) 0.054(2) 0.042(2) -0.0052(18) -0.004(2) 0.017(2) S200 0.0416(8) 0.0344(8) 0.0628(11) -0.0011(7) -0.0007(7) 0.0000(6) O201 0.118(6) 0.058(4) 0.187(8) -0.024(4) 0.088(6) -0.029(4) O202 0.137(6) 0.085(4) 0.072(4) -0.019(3) -0.005(4) 0.063(4) O203 0.051(4) 0.273(12) 0.067(4) 0.042(6) -0.018(3) -0.037(5) C200 0.051(4) 0.080(6) 0.080(6) -0.026(5) 0.008(4) -0.023(4) F201 0.163(7) 0.186(8) 0.185(8) 0.034(6) 0.121(7) 0.086(6) F202 0.186(7) 0.132(5) 0.053(3) 0.000(3) 0.010(4) -0.090(5) F203 0.099(4) 0.289(11) 0.097(5) -0.119(6) 0.015(4) -0.074(6) C1S 0.050(5) 0.057(6) 0.039(5) 0 0.004(4) 0 Cl1 0.093(3) 0.0505(19) 0.0412(19) -0.0130(14) -0.0057(17) 0.0157(18) Cl2 0.071(2) 0.063(2) 0.349(9) 0 -0.087(4) 0 C2S 0.065(6) 0.042(5) 0.050(6) 0 0.006(5) 0 Cl3 0.0704(11) 0.0617(10) 0.0385(9) 0.0023(7) -0.0013(8) -0.0094(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.110(4) . ? Pt1 P2 2.2642(13) . ? Pt1 P1 2.3024(13) . ? Pt1 P3 2.3826(13) . ? Si1 C13 1.851(6) . ? Si1 C14 1.859(6) . ? Si1 C12 1.881(5) . ? Si1 C5 1.890(6) . ? P1 C121 1.791(5) . ? P1 C111 1.812(5) . ? P1 C15 1.817(5) . ? P2 C221 1.812(5) . ? P2 C1 1.822(5) . ? P2 C211 1.825(5) . ? P3 C8 1.823(5) . ? P3 C311 1.826(5) . ? P3 C321 1.835(5) . ? N1 C19 1.341(7) . ? N1 C15 1.351(6) . ? O1 C6 1.389(6) . ? O1 C7 1.409(6) . ? C1 C6 1.389(7) . ? C1 C2 1.408(7) . ? C2 C3 1.382(8) . ? C3 C4 1.393(8) . ? C4 C5 1.399(8) . ? C5 C6 1.394(7) . ? C7 C12 1.375(7) . ? C7 C8 1.394(7) . ? C8 C9 1.401(7) . ? C9 C10 1.388(8) . ? C10 C11 1.390(9) . ? C11 C12 1.404(8) . ? C15 C16 1.381(7) . ? C16 C17 1.395(7) . ? C17 C18 1.374(7) . ? C18 C19 1.373(7) . ? C111 C112 1.389(8) . ? C111 C116 1.394(8) . ? C112 C113 1.376(9) . ? C113 C114 1.384(10) . ? C114 C115 1.371(11) . ? C115 C116 1.385(10) . ? C121 C122 1.369(9) . ? C121 C126 1.396(8) . ? C122 C123 1.396(10) . ? C123 C124 1.360(13) . ? C124 C125 1.377(13) . ? C125 C126 1.393(11) . ? C211 C212 1.389(8) . ? C211 C216 1.394(8) . ? C212 C213 1.400(8) . ? C213 C214 1.380(11) . ? C214 C215 1.354(11) . ? C215 C216 1.389(9) . ? C221 C222 1.383(7) . ? C221 C226 1.406(7) . ? C222 C223 1.396(8) . ? C223 C224 1.378(9) . ? C224 C225 1.376(9) . ? C225 C226 1.383(8) . ? C311 C312 1.390(8) . ? C311 C316 1.390(7) . ? C312 C313 1.372(8) . ? C313 C314 1.385(9) . ? C314 C315 1.369(9) . ? C315 C316 1.399(8) . ? C321 C326 1.398(7) . ? C321 C322 1.398(7) . ? C322 C323 1.371(8) . ? C323 C324 1.380(8) . ? C324 C325 1.389(9) . ? C325 C326 1.373(9) . ? S100 O102 1.413(5) . ? S100 O101 1.435(5) . ? S100 O103 1.438(5) . ? S100 C100 1.800(7) . ? C100 F102 1.327(7) . ? C100 F101 1.330(7) . ? C100 F103 1.334(8) . ? S200 O203 1.375(6) . ? S200 O202 1.402(6) . ? S200 O201 1.406(6) . ? S200 C200 1.792(9) . ? C200 F203 1.276(9) . ? C200 F202 1.282(10) . ? C200 F201 1.360(11) . ? C1S Cl2 1.765(11) . ? C1S Cl1 1.792(4) . ? C1S Cl1 1.792(4) 2_655 ? C2S Cl3 1.771(6) 2_655 ? C2S Cl3 1.771(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Pt1 P2 168.49(11) . . ? N1 Pt1 P1 69.07(11) . . ? P2 Pt1 P1 99.42(5) . . ? N1 Pt1 P3 96.52(11) . . ? P2 Pt1 P3 94.93(5) . . ? P1 Pt1 P3 164.90(5) . . ? C13 Si1 C14 112.3(3) . . ? C13 Si1 C12 111.9(3) . . ? C14 Si1 C12 110.8(3) . . ? C13 Si1 C5 112.6(3) . . ? C14 Si1 C5 109.7(3) . . ? C12 Si1 C5 98.8(2) . . ? C121 P1 C111 110.3(3) . . ? C121 P1 C15 110.8(2) . . ? C111 P1 C15 105.4(2) . . ? C121 P1 Pt1 122.51(19) . . ? C111 P1 Pt1 119.08(18) . . ? C15 P1 Pt1 83.22(16) . . ? C221 P2 C1 112.5(2) . . ? C221 P2 C211 103.8(2) . . ? C1 P2 C211 102.7(2) . . ? C221 P2 Pt1 110.08(17) . . ? C1 P2 Pt1 112.66(17) . . ? C211 P2 Pt1 114.57(17) . . ? C8 P3 C311 108.2(2) . . ? C8 P3 C321 101.8(2) . . ? C311 P3 C321 101.4(2) . . ? C8 P3 Pt1 105.09(17) . . ? C311 P3 Pt1 116.74(17) . . ? C321 P3 Pt1 122.20(17) . . ? C19 N1 C15 120.1(4) . . ? C19 N1 Pt1 136.3(3) . . ? C15 N1 Pt1 103.6(3) . . ? C6 O1 C7 120.4(4) . . ? C6 C1 C2 116.1(4) . . ? C6 C1 P2 122.4(4) . . ? C2 C1 P2 121.2(4) . . ? C3 C2 C1 120.7(5) . . ? C2 C3 C4 120.8(5) . . ? C3 C4 C5 120.9(5) . . ? C6 C5 C4 116.0(5) . . ? C6 C5 Si1 117.3(4) . . ? C4 C5 Si1 126.7(4) . . ? O1 C6 C1 115.8(4) . . ? O1 C6 C5 118.7(4) . . ? C1 C6 C5 125.4(5) . . ? C12 C7 C8 125.1(5) . . ? C12 C7 O1 119.6(4) . . ? C8 C7 O1 115.3(4) . . ? C7 C8 C9 116.9(4) . . ? C7 C8 P3 116.0(4) . . ? C9 C8 P3 126.2(4) . . ? C10 C9 C8 120.0(5) . . ? C9 C10 C11 120.4(5) . . ? C10 C11 C12 121.4(5) . . ? C7 C12 C11 115.8(5) . . ? C7 C12 Si1 116.7(4) . . ? C11 C12 Si1 127.2(4) . . ? N1 C15 C16 122.4(4) . . ? N1 C15 P1 103.6(3) . . ? C16 C15 P1 133.8(4) . . ? C15 C16 C17 116.9(5) . . ? C18 C17 C16 120.1(5) . . ? C19 C18 C17 120.1(5) . . ? N1 C19 C18 120.3(5) . . ? C112 C111 C116 119.8(5) . . ? C112 C111 P1 119.8(4) . . ? C116 C111 P1 120.4(5) . . ? C113 C112 C111 120.2(6) . . ? C112 C113 C114 120.0(7) . . ? C115 C114 C113 120.0(6) . . ? C114 C115 C116 120.9(7) . . ? C115 C116 C111 119.1(6) . . ? C122 C121 C126 120.3(6) . . ? C122 C121 P1 116.9(4) . . ? C126 C121 P1 122.7(5) . . ? C121 C122 C123 119.4(7) . . ? C124 C123 C122 121.2(8) . . ? C123 C124 C125 119.3(7) . . ? C124 C125 C126 120.8(7) . . ? C125 C126 C121 118.9(7) . . ? C212 C211 C216 118.9(5) . . ? C212 C211 P2 119.8(4) . . ? C216 C211 P2 121.3(4) . . ? C211 C212 C213 120.2(6) . . ? C214 C213 C212 119.7(6) . . ? C215 C214 C213 120.1(6) . . ? C214 C215 C216 121.2(7) . . ? C215 C216 C211 119.8(6) . . ? C222 C221 C226 120.0(5) . . ? C222 C221 P2 125.2(4) . . ? C226 C221 P2 114.8(4) . . ? C221 C222 C223 119.3(5) . . ? C224 C223 C222 120.4(6) . . ? C225 C224 C223 120.4(5) . . ? C224 C225 C226 120.1(6) . . ? C225 C226 C221 119.7(5) . . ? C312 C311 C316 119.9(5) . . ? C312 C311 P3 120.1(4) . . ? C316 C311 P3 119.8(4) . . ? C313 C312 C311 120.5(5) . . ? C312 C313 C314 119.3(6) . . ? C315 C314 C313 121.2(5) . . ? C314 C315 C316 119.8(5) . . ? C311 C316 C315 119.1(5) . . ? C326 C321 C322 118.4(5) . . ? C326 C321 P3 122.6(4) . . ? C322 C321 P3 119.0(4) . . ? C323 C322 C321 120.5(5) . . ? C322 C323 C324 120.9(5) . . ? C323 C324 C325 119.0(5) . . ? C326 C325 C324 120.8(5) . . ? C325 C326 C321 120.3(5) . . ? O102 S100 O101 115.7(3) . . ? O102 S100 O103 115.7(4) . . ? O101 S100 O103 114.0(3) . . ? O102 S100 C100 102.9(3) . . ? O101 S100 C100 104.2(3) . . ? O103 S100 C100 101.6(3) . . ? F102 C100 F101 106.3(6) . . ? F102 C100 F103 106.4(5) . . ? F101 C100 F103 107.3(5) . . ? F102 C100 S100 112.7(4) . . ? F101 C100 S100 111.3(4) . . ? F103 C100 S100 112.4(4) . . ? O203 S200 O202 116.1(6) . . ? O203 S200 O201 119.3(6) . . ? O202 S200 O201 109.6(5) . . ? O203 S200 C200 104.2(4) . . ? O202 S200 C200 102.4(4) . . ? O201 S200 C200 102.6(4) . . ? F203 C200 F202 110.0(9) . . ? F203 C200 F201 105.4(9) . . ? F202 C200 F201 101.6(7) . . ? F203 C200 S200 114.5(6) . . ? F202 C200 S200 115.4(6) . . ? F201 C200 S200 108.8(7) . . ? Cl2 C1S Cl1 95.5(3) . . ? Cl2 C1S Cl1 95.5(3) . 2_655 ? Cl1 C1S Cl1 169.1(7) . 2_655 ? Cl3 C2S Cl3 111.7(5) 2_655 . ? data_trans1d _database_code_depnum_ccdc_archive 'CCDC 904333' #TrackingRef 'publ.cif' #data_s2040a # Utrecht University # Padualaan 8 # 3584CH Utrecht # The Netherlands _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C56 H46 N O P3 Pt, 2(C F3 O3 S), 0.5(H2 O)' _chemical_formula_sum 'C58 H47 F6 N O7.50 P3 Pt S2' _chemical_formula_weight 1344.09 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' 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 42.7622(4) _cell_length_b 12.1609(1) _cell_length_c 23.9955(2) _cell_angle_alpha 90.00 _cell_angle_beta 121.1613(4) _cell_angle_gamma 90.00 _cell_volume 10677.85(16) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.672 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5368 _exptl_absorpt_coefficient_mu 2.874 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.58 _exptl_absorpt_correction_T_max 0.73 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 75526 _diffrn_reflns_av_R_equivalents 0.0659 _diffrn_reflns_av_sigmaI/netI 0.0335 _diffrn_reflns_limit_h_min -55 _diffrn_reflns_limit_h_max 55 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 27.50 _reflns_number_total 12260 _reflns_number_gt 11007 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement 'DENZO 1.11.0' _computing_data_reduction 'DENZO 1.11.0' _computing_structure_solution 'DIRDIF-97 (Beurskens et al., 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+14.2472P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12260 _refine_ls_number_parameters 714 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0274 _refine_ls_R_factor_gt 0.0224 _refine_ls_wR_factor_ref 0.0562 _refine_ls_wR_factor_gt 0.0538 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _refine_ls_shift/su_max 0.010 _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 0.624188(2) 0.538845(6) 0.465332(4) 0.01342(3) Uani 1 1 d . . . P2 P 0.669169(16) 0.63235(4) 0.46494(3) 0.01777(11) Uani 1 1 d . . . P3 P 0.624508(15) 0.63680(4) 0.54845(2) 0.01458(10) Uani 1 1 d . . . P4 P 0.606716(15) 0.42446(4) 0.37782(2) 0.01440(10) Uani 1 1 d . . . C5 C 0.60399(6) 0.53531(16) 0.57528(10) 0.0163(4) Uani 1 1 d . . . C6 C 0.60494(7) 0.54657(18) 0.63402(11) 0.0226(5) Uani 1 1 d . . . H1 H 0.6188 0.6039 0.6634 0.027 Uiso 1 1 calc R . . C7 C 0.58557(7) 0.47396(19) 0.64925(12) 0.0263(5) Uani 1 1 d . . . H2 H 0.5867 0.4798 0.6898 0.032 Uiso 1 1 calc R . . C8 C 0.56450(7) 0.39280(19) 0.60533(11) 0.0236(5) Uani 1 1 d . . . H3 H 0.5508 0.3450 0.6160 0.028 Uiso 1 1 calc R . . C9 C 0.56267(6) 0.37843(17) 0.54602(10) 0.0170(4) Uani 1 1 d . . . C10 C 0.58354(6) 0.45025(16) 0.53343(10) 0.0152(4) Uani 1 1 d . . . O11 O 0.58400(4) 0.44204(11) 0.47473(7) 0.0150(3) Uani 1 1 d . . . C12 C 0.57083(6) 0.34268(16) 0.43828(10) 0.0153(4) Uani 1 1 d . . . C13 C 0.54792(6) 0.27347(17) 0.44675(10) 0.0180(4) Uani 1 1 d . . . C14 C 0.53477(7) 0.18133(19) 0.40614(11) 0.0259(5) Uani 1 1 d . . . H4 H 0.5177 0.1345 0.4085 0.031 Uiso 1 1 calc R . . C15 C 0.54583(7) 0.1561(2) 0.36259(12) 0.0291(6) Uani 1 1 d . . . H5 H 0.5371 0.0912 0.3369 0.035 Uiso 1 1 calc R . . C16 C 0.56954(7) 0.22557(18) 0.35660(11) 0.0234(5) Uani 1 1 d . . . H6 H 0.5777 0.2076 0.3276 0.028 Uiso 1 1 calc R . . C17 C 0.58153(6) 0.32231(17) 0.39332(10) 0.0168(4) Uani 1 1 d . . . C18 C 0.53691(6) 0.29434(17) 0.49682(10) 0.0183(4) Uani 1 1 d . . . C19 C 0.49760(7) 0.3407(2) 0.46261(12) 0.0281(5) Uani 1 1 d . . . H7 H 0.4898 0.3479 0.4943 0.042 Uiso 1 1 calc R . . H8 H 0.4810 0.2906 0.4277 0.042 Uiso 1 1 calc R . . H9 H 0.4970 0.4130 0.4441 0.042 Uiso 1 1 calc R . . C20 C 0.53848(7) 0.18505(19) 0.53081(12) 0.0269(5) Uani 1 1 d . . . H10 H 0.5629 0.1527 0.5496 0.040 Uiso 1 1 calc R . . H11 H 0.5202 0.1341 0.4989 0.040 Uiso 1 1 calc R . . H12 H 0.5333 0.1989 0.5655 0.040 Uiso 1 1 calc R . . C21 C 0.59109(6) 0.74595(17) 0.51532(11) 0.0189(4) Uani 1 1 d . . . C22 C 0.58471(7) 0.81264(19) 0.55602(12) 0.0250(5) Uani 1 1 d . . . H13 H 0.5991 0.8043 0.6020 0.030 Uiso 1 1 calc R . . C23 C 0.55723(7) 0.8908(2) 0.52884(14) 0.0312(6) Uani 1 1 d . . . H14 H 0.5530 0.9370 0.5562 0.037 Uiso 1 1 calc R . . C24 C 0.53590(7) 0.9019(2) 0.46192(14) 0.0327(6) Uani 1 1 d . . . H15 H 0.5170 0.9553 0.4436 0.039 Uiso 1 1 calc R . . C25 C 0.54188(7) 0.8361(2) 0.42141(13) 0.0344(6) Uani 1 1 d . . . H16 H 0.5271 0.8441 0.3755 0.041 Uiso 1 1 calc R . . C26 C 0.56960(7) 0.7582(2) 0.44809(11) 0.0272(5) Uani 1 1 d . . . H17 H 0.5739 0.7132 0.4204 0.033 Uiso 1 1 calc R . . C27 C 0.66459(6) 0.68719(17) 0.62094(10) 0.0168(4) Uani 1 1 d . . . C28 C 0.67260(7) 0.79936(19) 0.62962(12) 0.0265(5) Uani 1 1 d . . . H18 H 0.6560 0.8511 0.5988 0.032 Uiso 1 1 calc R . . C29 C 0.70516(7) 0.8347(2) 0.68395(13) 0.0372(6) Uani 1 1 d . . . H19 H 0.7107 0.9110 0.6903 0.045 Uiso 1 1 calc R . . C30 C 0.72933(7) 0.7600(2) 0.72839(12) 0.0342(6) Uani 1 1 d . . . H20 H 0.7517 0.7848 0.7647 0.041 Uiso 1 1 calc R . . C31 C 0.72118(7) 0.6490(2) 0.72040(12) 0.0308(6) Uani 1 1 d . . . H21 H 0.7378 0.5980 0.7518 0.037 Uiso 1 1 calc R . . C32 C 0.68889(6) 0.6115(2) 0.66674(11) 0.0228(5) Uani 1 1 d . . . H22 H 0.6834 0.5352 0.6613 0.027 Uiso 1 1 calc R . . C33 C 0.57238(6) 0.48695(18) 0.30165(10) 0.0181(4) Uani 1 1 d . . . C34 C 0.56813(7) 0.6007(2) 0.29745(11) 0.0262(5) Uani 1 1 d . . . H23 H 0.5847 0.6454 0.3331 0.031 Uiso 1 1 calc R . . C35 C 0.53978(8) 0.6494(2) 0.24157(13) 0.0390(7) Uani 1 1 d . . . H24 H 0.5375 0.7272 0.2386 0.047 Uiso 1 1 calc R . . C36 C 0.51503(8) 0.5842(3) 0.19045(13) 0.0413(7) Uani 1 1 d . . . H25 H 0.4953 0.6172 0.1528 0.050 Uiso 1 1 calc R . . C37 C 0.51888(8) 0.4708(3) 0.19386(12) 0.0365(7) Uani 1 1 d . . . H26 H 0.5018 0.4266 0.1584 0.044 Uiso 1 1 calc R . . C38 C 0.54755(7) 0.4217(2) 0.24883(11) 0.0265(5) Uani 1 1 d . . . H27 H 0.5504 0.3440 0.2507 0.032 Uiso 1 1 calc R . . C39 C 0.64022(6) 0.35165(17) 0.36800(10) 0.0187(4) Uani 1 1 d . . . C40 C 0.66814(7) 0.2979(2) 0.42268(12) 0.0291(5) Uani 1 1 d . . . H28 H 0.6681 0.2962 0.4622 0.035 Uiso 1 1 calc R . . C41 C 0.69596(8) 0.2472(2) 0.41870(15) 0.0409(7) Uani 1 1 d . . . H29 H 0.7150 0.2103 0.4556 0.049 Uiso 1 1 calc R . . C42 C 0.69596(9) 0.2502(2) 0.36068(16) 0.0434(7) Uani 1 1 d . . . H30 H 0.7155 0.2175 0.3585 0.052 Uiso 1 1 calc R . . C43 C 0.66777(8) 0.3004(2) 0.30653(14) 0.0390(7) Uani 1 1 d . . . H31 H 0.6676 0.3004 0.2668 0.047 Uiso 1 1 calc R . . C44 C 0.63964(7) 0.3510(2) 0.30948(12) 0.0275(5) Uani 1 1 d . . . H32 H 0.6201 0.3850 0.2719 0.033 Uiso 1 1 calc R . . C45 C 0.67752(7) 0.61146(18) 0.39817(11) 0.0222(5) Uani 1 1 d . . . C46 C 0.65572(8) 0.6631(2) 0.33822(11) 0.0294(5) Uani 1 1 d . . . H33 H 0.6353 0.7058 0.3306 0.035 Uiso 1 1 calc R . . C47 C 0.66410(9) 0.6516(2) 0.28949(12) 0.0378(7) Uani 1 1 d . . . H34 H 0.6494 0.6871 0.2487 0.045 Uiso 1 1 calc R . . C48 C 0.69350(9) 0.5895(3) 0.30002(14) 0.0420(7) Uani 1 1 d . . . H35 H 0.6992 0.5831 0.2668 0.050 Uiso 1 1 calc R . . C49 C 0.71470(9) 0.5363(2) 0.35870(15) 0.0412(7) Uani 1 1 d . . . H36 H 0.7348 0.4925 0.3656 0.049 Uiso 1 1 calc R . . C50 C 0.70674(8) 0.5466(2) 0.40804(13) 0.0310(6) Uani 1 1 d . . . H37 H 0.7213 0.5093 0.4483 0.037 Uiso 1 1 calc R . . C51 C 0.71196(6) 0.59520(18) 0.53723(10) 0.0211(5) Uani 1 1 d . . . C52 C 0.74396(8) 0.6520(2) 0.55458(14) 0.0388(7) Uani 1 1 d . . . H38 H 0.7434 0.7134 0.5296 0.047 Uiso 1 1 calc R . . C53 C 0.77655(8) 0.6190(3) 0.60804(15) 0.0465(8) Uani 1 1 d . . . H39 H 0.7984 0.6573 0.6192 0.056 Uiso 1 1 calc R . . C54 C 0.77787(8) 0.5314(2) 0.64564(14) 0.0362(6) Uani 1 1 d . . . H40 H 0.8003 0.5106 0.6832 0.043 Uiso 1 1 calc R . . C55 C 0.74623(7) 0.4740(2) 0.62825(13) 0.0324(6) Uani 1 1 d . . . H41 H 0.7470 0.4128 0.6535 0.039 Uiso 1 1 calc R . . C56 C 0.71329(7) 0.5053(2) 0.57399(11) 0.0232(5) Uani 1 1 d . . . H42 H 0.6916 0.4652 0.5620 0.028 Uiso 1 1 calc R . . C57 C 0.66190(7) 0.78094(18) 0.46491(11) 0.0227(5) Uani 1 1 d . . . C58 C 0.68590(9) 0.8526(2) 0.51268(14) 0.0394(7) Uani 1 1 d . . . H43 H 0.7082 0.8270 0.5489 0.047 Uiso 1 1 calc R . . C59 C 0.67641(12) 0.9638(2) 0.50610(17) 0.0513(9) Uani 1 1 d . . . H44 H 0.6922 1.0156 0.5379 0.062 Uiso 1 1 calc R . . C60 C 0.64405(11) 0.9971(2) 0.45337(18) 0.0525(9) Uani 1 1 d . . . H45 H 0.6370 1.0723 0.4483 0.063 Uiso 1 1 calc R . . C61 C 0.62158(10) 0.9197(2) 0.40722(16) 0.0469(8) Uani 1 1 d . . . H46 H 0.5993 0.9437 0.3703 0.056 Uiso 1 1 calc R . . N62 N 0.63010(7) 0.81222(18) 0.41282(11) 0.0362(5) Uani 1 1 d . . . S63 S 0.176126(17) 0.24739(5) 0.10559(3) 0.02458(12) Uani 1 1 d . . . O64 O 0.18750(5) 0.16116(14) 0.15339(8) 0.0320(4) Uani 1 1 d . . . O65 O 0.20554(6) 0.30774(16) 0.10741(10) 0.0417(5) Uani 1 1 d . . . O66 O 0.14674(6) 0.21745(19) 0.04150(9) 0.0474(5) Uani 1 1 d . . . C67 C 0.15547(8) 0.3465(2) 0.13395(13) 0.0323(6) Uani 1 1 d . . . F68 F 0.12876(5) 0.30155(14) 0.13885(8) 0.0434(4) Uani 1 1 d . . . F69 F 0.18014(5) 0.38465(15) 0.19291(9) 0.0537(5) Uani 1 1 d . . . F70 F 0.14130(6) 0.43232(15) 0.09368(10) 0.0594(5) Uani 1 1 d . . . S71 S 0.063058(19) 0.56154(7) 0.20581(3) 0.03909(17) Uani 1 1 d . . . O72 O 0.05472(7) 0.5254(2) 0.25415(11) 0.0637(8) Uani 1 1 d . . . O73 O 0.04122(6) 0.5129(2) 0.14282(10) 0.0554(6) Uani 1 1 d . . . O74 O 0.06915(7) 0.6771(2) 0.20550(13) 0.0717(8) Uani 1 1 d . . . C75 C 0.10805(9) 0.5041(3) 0.23624(16) 0.0462(7) Uani 1 1 d . . . F76 F 0.12107(6) 0.52955(19) 0.19836(12) 0.0705(7) Uani 1 1 d . . . F77 F 0.13159(6) 0.5402(2) 0.29619(11) 0.0778(8) Uani 1 1 d . . . F78 F 0.10761(8) 0.39496(19) 0.23860(13) 0.0878(8) Uani 1 1 d . . . O79 O 0.0000 0.3899(3) 0.2500 0.0653(11) Uani 1 2 d S . . H47 H 0.0160(11) 0.436(3) 0.246(2) 0.071(12) Uiso 1 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 0.01700(5) 0.01299(4) 0.01110(4) -0.00208(3) 0.00787(4) -0.00356(3) P2 0.0225(3) 0.0177(3) 0.0155(3) -0.0020(2) 0.0115(2) -0.0067(2) P3 0.0176(3) 0.0138(2) 0.0121(2) -0.00247(19) 0.0075(2) -0.0020(2) P4 0.0183(3) 0.0142(2) 0.0122(2) -0.00205(19) 0.0089(2) -0.0028(2) C5 0.0193(11) 0.0168(10) 0.0156(10) -0.0001(8) 0.0111(9) -0.0006(8) C6 0.0284(13) 0.0233(11) 0.0197(11) -0.0072(8) 0.0150(10) -0.0052(9) C7 0.0343(14) 0.0318(13) 0.0191(11) -0.0037(9) 0.0182(11) -0.0045(10) C8 0.0298(13) 0.0251(12) 0.0233(11) -0.0014(9) 0.0189(11) -0.0055(10) C9 0.0173(10) 0.0182(10) 0.0167(10) -0.0005(8) 0.0096(9) 0.0008(8) C10 0.0196(11) 0.0165(10) 0.0113(9) 0.0006(7) 0.0092(9) 0.0030(8) O11 0.0197(8) 0.0146(7) 0.0133(7) -0.0034(5) 0.0105(6) -0.0055(6) C12 0.0162(10) 0.0133(9) 0.0135(9) -0.0037(7) 0.0056(8) -0.0030(8) C13 0.0189(11) 0.0182(10) 0.0170(10) -0.0005(8) 0.0094(9) -0.0029(8) C14 0.0332(14) 0.0217(11) 0.0283(12) -0.0060(9) 0.0198(11) -0.0134(10) C15 0.0420(15) 0.0223(12) 0.0286(13) -0.0101(10) 0.0222(12) -0.0145(10) C16 0.0336(13) 0.0205(11) 0.0221(11) -0.0081(9) 0.0187(11) -0.0082(9) C17 0.0202(11) 0.0164(10) 0.0139(10) -0.0013(8) 0.0088(9) -0.0034(8) C18 0.0203(11) 0.0185(10) 0.0188(10) -0.0002(8) 0.0121(9) -0.0047(8) C19 0.0224(12) 0.0332(13) 0.0293(13) -0.0029(10) 0.0139(11) -0.0005(10) C20 0.0363(14) 0.0231(12) 0.0275(12) 0.0021(9) 0.0208(11) -0.0060(10) C21 0.0174(11) 0.0150(10) 0.0221(11) 0.0007(8) 0.0087(9) -0.0019(8) C22 0.0266(12) 0.0218(11) 0.0259(12) -0.0017(9) 0.0131(10) 0.0011(9) C23 0.0325(14) 0.0202(11) 0.0478(16) -0.0013(11) 0.0257(13) 0.0028(10) C24 0.0232(13) 0.0215(12) 0.0515(17) 0.0104(11) 0.0179(12) 0.0043(10) C25 0.0274(14) 0.0324(14) 0.0296(13) 0.0125(11) 0.0050(11) 0.0034(11) C26 0.0297(13) 0.0257(12) 0.0213(11) 0.0013(9) 0.0097(11) 0.0016(10) C27 0.0166(10) 0.0208(10) 0.0127(9) -0.0043(8) 0.0074(9) -0.0021(8) C28 0.0238(12) 0.0192(11) 0.0285(12) -0.0049(9) 0.0080(10) -0.0026(9) C29 0.0302(14) 0.0270(13) 0.0412(15) -0.0154(11) 0.0092(13) -0.0084(11) C30 0.0218(13) 0.0455(16) 0.0244(12) -0.0152(11) 0.0043(11) -0.0063(11) C31 0.0231(13) 0.0428(15) 0.0207(12) 0.0028(10) 0.0072(10) 0.0048(11) C32 0.0236(12) 0.0248(11) 0.0194(11) 0.0008(9) 0.0107(10) 0.0014(9) C33 0.0176(11) 0.0241(11) 0.0146(10) 0.0005(8) 0.0096(9) 0.0012(8) C34 0.0344(14) 0.0274(12) 0.0203(11) 0.0036(9) 0.0164(11) 0.0070(10) C35 0.0497(18) 0.0423(16) 0.0285(14) 0.0142(12) 0.0228(14) 0.0253(13) C36 0.0331(15) 0.071(2) 0.0229(13) 0.0156(13) 0.0164(12) 0.0210(14) C37 0.0233(13) 0.066(2) 0.0159(12) -0.0014(11) 0.0070(11) -0.0043(12) C38 0.0267(13) 0.0336(13) 0.0191(11) -0.0031(10) 0.0118(10) -0.0047(10) C39 0.0208(11) 0.0163(10) 0.0208(11) -0.0024(8) 0.0120(9) -0.0018(8) C40 0.0304(14) 0.0278(13) 0.0282(13) 0.0040(10) 0.0145(11) 0.0041(10) C41 0.0343(16) 0.0357(15) 0.0480(17) 0.0112(13) 0.0180(14) 0.0133(12) C42 0.0424(17) 0.0387(16) 0.066(2) 0.0043(14) 0.0398(17) 0.0144(13) C43 0.0456(17) 0.0452(16) 0.0432(16) -0.0005(13) 0.0352(15) 0.0076(13) C44 0.0326(14) 0.0303(13) 0.0264(12) 0.0017(10) 0.0200(11) 0.0048(10) C45 0.0301(13) 0.0221(11) 0.0204(11) -0.0048(9) 0.0173(10) -0.0120(9) C46 0.0397(15) 0.0279(12) 0.0215(12) -0.0027(9) 0.0164(11) -0.0091(11) C47 0.0569(19) 0.0390(15) 0.0201(12) -0.0048(11) 0.0218(13) -0.0172(13) C48 0.058(2) 0.0486(17) 0.0371(16) -0.0162(13) 0.0370(16) -0.0250(15) C49 0.0399(17) 0.0537(19) 0.0438(17) -0.0132(13) 0.0315(15) -0.0092(13) C50 0.0296(14) 0.0392(15) 0.0284(13) -0.0061(10) 0.0179(12) -0.0077(11) C51 0.0231(12) 0.0228(11) 0.0176(10) -0.0032(8) 0.0107(9) -0.0066(9) C52 0.0321(15) 0.0395(15) 0.0386(15) 0.0039(12) 0.0141(13) -0.0157(12) C53 0.0266(15) 0.0500(18) 0.0525(18) -0.0061(15) 0.0132(14) -0.0179(13) C54 0.0211(13) 0.0475(17) 0.0313(14) -0.0056(12) 0.0075(12) 0.0019(11) C55 0.0279(14) 0.0364(14) 0.0344(14) 0.0103(11) 0.0172(12) 0.0071(11) C56 0.0205(12) 0.0246(11) 0.0274(12) 0.0017(10) 0.0144(10) -0.0010(9) C57 0.0336(13) 0.0197(11) 0.0216(11) -0.0007(9) 0.0191(11) -0.0064(9) C58 0.0547(19) 0.0254(13) 0.0334(14) -0.0065(11) 0.0194(14) -0.0103(12) C59 0.087(3) 0.0228(14) 0.051(2) -0.0102(13) 0.041(2) -0.0156(15) C60 0.089(3) 0.0218(14) 0.071(2) 0.0102(15) 0.058(2) 0.0072(16) C61 0.056(2) 0.0368(16) 0.0535(19) 0.0167(14) 0.0325(17) 0.0078(14) N62 0.0415(14) 0.0295(11) 0.0380(13) 0.0071(9) 0.0207(11) -0.0010(10) S63 0.0254(3) 0.0261(3) 0.0189(3) -0.0011(2) 0.0091(2) 0.0012(2) O64 0.0378(11) 0.0223(9) 0.0315(9) 0.0030(7) 0.0148(9) 0.0027(7) O65 0.0367(11) 0.0437(11) 0.0507(12) 0.0106(9) 0.0269(10) 0.0012(9) O66 0.0372(12) 0.0714(15) 0.0213(9) -0.0135(9) 0.0066(9) 0.0008(10) C67 0.0343(15) 0.0259(13) 0.0369(14) 0.0013(11) 0.0184(13) 0.0018(10) F68 0.0383(10) 0.0489(10) 0.0520(10) -0.0002(8) 0.0298(9) 0.0002(8) F69 0.0512(11) 0.0524(11) 0.0519(11) -0.0303(9) 0.0227(9) -0.0081(9) F70 0.0749(14) 0.0351(9) 0.0792(14) 0.0243(9) 0.0477(13) 0.0250(9) S71 0.0247(3) 0.0562(4) 0.0288(3) -0.0183(3) 0.0084(3) 0.0062(3) O72 0.0414(14) 0.117(2) 0.0422(13) -0.0264(13) 0.0285(12) -0.0061(13) O73 0.0395(13) 0.0849(17) 0.0286(11) -0.0254(11) 0.0084(10) -0.0082(12) O74 0.0684(18) 0.0451(14) 0.0784(18) -0.0168(13) 0.0216(15) 0.0176(12) C75 0.0394(18) 0.0586(19) 0.0452(18) 0.0157(15) 0.0252(16) 0.0169(15) F76 0.0590(14) 0.1001(18) 0.0784(15) 0.0316(12) 0.0539(13) 0.0290(12) F77 0.0288(11) 0.131(2) 0.0487(12) 0.0187(12) 0.0023(10) -0.0013(11) F78 0.112(2) 0.0638(14) 0.120(2) 0.0377(14) 0.0830(19) 0.0470(14) O79 0.104(3) 0.0404(19) 0.063(2) 0.000 0.051(2) 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 O11 2.1889(14) . ? Pt1 P2 2.2387(5) . ? Pt1 P4 2.2976(5) . ? Pt1 P3 2.3170(5) . ? P2 C51 1.810(2) . ? P2 C45 1.831(2) . ? P2 C57 1.834(2) . ? P3 C27 1.804(2) . ? P3 C21 1.805(2) . ? P3 C5 1.815(2) . ? P4 C39 1.801(2) . ? P4 C17 1.804(2) . ? P4 C33 1.816(2) . ? C5 C10 1.391(3) . ? C5 C6 1.396(3) . ? C6 C7 1.383(3) . ? C6 H1 0.9500 . ? C7 C8 1.384(3) . ? C7 H2 0.9500 . ? C8 C9 1.395(3) . ? C8 H3 0.9500 . ? C9 C10 1.389(3) . ? C9 C18 1.519(3) . ? C10 O11 1.423(2) . ? O11 C12 1.426(2) . ? C12 C13 1.384(3) . ? C12 C17 1.395(3) . ? C13 C14 1.398(3) . ? C13 C18 1.521(3) . ? C14 C15 1.386(3) . ? C14 H4 0.9500 . ? C15 C16 1.383(3) . ? C15 H5 0.9500 . ? C16 C17 1.399(3) . ? C16 H6 0.9500 . ? C18 C20 1.543(3) . ? C18 C19 1.546(3) . ? C19 H7 0.9800 . ? C19 H8 0.9800 . ? C19 H9 0.9800 . ? C20 H10 0.9800 . ? C20 H11 0.9800 . ? C20 H12 0.9800 . ? C21 C26 1.391(3) . ? C21 C22 1.401(3) . ? C22 C23 1.384(3) . ? C22 H13 0.9500 . ? C23 C24 1.383(4) . ? C23 H14 0.9500 . ? C24 C25 1.381(4) . ? C24 H15 0.9500 . ? C25 C26 1.388(4) . ? C25 H16 0.9500 . ? C26 H17 0.9500 . ? C27 C28 1.396(3) . ? C27 C32 1.397(3) . ? C28 C29 1.394(3) . ? C28 H18 0.9500 . ? C29 C30 1.375(4) . ? C29 H19 0.9500 . ? C30 C31 1.382(4) . ? C30 H20 0.9500 . ? C31 C32 1.390(3) . ? C31 H21 0.9500 . ? C32 H22 0.9500 . ? C33 C34 1.392(3) . ? C33 C38 1.404(3) . ? C34 C35 1.392(3) . ? C34 H23 0.9500 . ? C35 C36 1.383(4) . ? C35 H24 0.9500 . ? C36 C37 1.385(4) . ? C36 H25 0.9500 . ? C37 C38 1.388(4) . ? C37 H26 0.9500 . ? C38 H27 0.9500 . ? C39 C44 1.391(3) . ? C39 C40 1.398(3) . ? C40 C41 1.386(4) . ? C40 H28 0.9500 . ? C41 C42 1.393(4) . ? C41 H29 0.9500 . ? C42 C43 1.376(4) . ? C42 H30 0.9500 . ? C43 C44 1.385(3) . ? C43 H31 0.9500 . ? C44 H32 0.9500 . ? C45 C50 1.390(4) . ? C45 C46 1.395(3) . ? C46 C47 1.396(4) . ? C46 H33 0.9500 . ? C47 C48 1.374(4) . ? C47 H34 0.9500 . ? C48 C49 1.379(4) . ? C48 H35 0.9500 . ? C49 C50 1.397(4) . ? C49 H36 0.9500 . ? C50 H37 0.9500 . ? C51 C56 1.387(3) . ? C51 C52 1.390(3) . ? C52 C53 1.378(4) . ? C52 H38 0.9500 . ? C53 C54 1.379(4) . ? C53 H39 0.9500 . ? C54 C55 1.382(4) . ? C54 H40 0.9500 . ? C55 C56 1.388(3) . ? C55 H41 0.9500 . ? C56 H42 0.9500 . ? C57 N62 1.341(3) . ? C57 C58 1.381(3) . ? C58 C59 1.398(4) . ? C58 H43 0.9500 . ? C59 C60 1.367(5) . ? C59 H44 0.9500 . ? C60 C61 1.391(5) . ? C60 H45 0.9500 . ? C61 N62 1.345(4) . ? C61 H46 0.9500 . ? S63 O65 1.437(2) . ? S63 O64 1.4402(18) . ? S63 O66 1.4411(19) . ? S63 C67 1.821(3) . ? C67 F68 1.325(3) . ? C67 F70 1.336(3) . ? C67 F69 1.336(3) . ? S71 O74 1.430(3) . ? S71 O73 1.430(2) . ? S71 O72 1.447(3) . ? S71 C75 1.808(3) . ? C75 F76 1.325(4) . ? C75 F78 1.329(4) . ? C75 F77 1.333(4) . ? O79 H47 0.93(4) . ? 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 O11 Pt1 P2 174.70(4) . . ? O11 Pt1 P4 82.37(4) . . ? P2 Pt1 P4 100.222(19) . . ? O11 Pt1 P3 80.97(4) . . ? P2 Pt1 P3 96.895(19) . . ? P4 Pt1 P3 162.22(2) . . ? C51 P2 C45 104.23(11) . . ? C51 P2 C57 109.48(11) . . ? C45 P2 C57 104.25(10) . . ? C51 P2 Pt1 108.29(7) . . ? C45 P2 Pt1 119.36(7) . . ? C57 P2 Pt1 110.78(8) . . ? C27 P3 C21 108.39(10) . . ? C27 P3 C5 106.36(10) . . ? C21 P3 C5 103.79(10) . . ? C27 P3 Pt1 125.74(7) . . ? C21 P3 Pt1 110.38(7) . . ? C5 P3 Pt1 99.62(7) . . ? C39 P4 C17 106.79(10) . . ? C39 P4 C33 110.96(10) . . ? C17 P4 C33 103.75(10) . . ? C39 P4 Pt1 120.86(7) . . ? C17 P4 Pt1 100.07(7) . . ? C33 P4 Pt1 112.20(7) . . ? C10 C5 C6 118.76(19) . . ? C10 C5 P3 119.24(16) . . ? C6 C5 P3 121.66(16) . . ? C7 C6 C5 119.7(2) . . ? C7 C6 H1 120.1 . . ? C5 C6 H1 120.1 . . ? C6 C7 C8 119.8(2) . . ? C6 C7 H2 120.1 . . ? C8 C7 H2 120.1 . . ? C7 C8 C9 122.5(2) . . ? C7 C8 H3 118.8 . . ? C9 C8 H3 118.8 . . ? C10 C9 C8 116.09(19) . . ? C10 C9 C18 122.92(18) . . ? C8 C9 C18 120.83(19) . . ? C9 C10 C5 123.06(19) . . ? C9 C10 O11 120.72(18) . . ? C5 C10 O11 116.20(18) . . ? C10 O11 C12 117.61(15) . . ? C10 O11 Pt1 118.57(12) . . ? C12 O11 Pt1 118.34(12) . . ? C13 C12 C17 123.09(19) . . ? C13 C12 O11 120.69(18) . . ? C17 C12 O11 116.20(18) . . ? C12 C13 C14 116.43(19) . . ? C12 C13 C18 123.11(19) . . ? C14 C13 C18 120.46(19) . . ? C15 C14 C13 122.1(2) . . ? C15 C14 H4 118.9 . . ? C13 C14 H4 118.9 . . ? C16 C15 C14 119.8(2) . . ? C16 C15 H5 120.1 . . ? C14 C15 H5 120.1 . . ? C15 C16 C17 119.9(2) . . ? C15 C16 H6 120.1 . . ? C17 C16 H6 120.1 . . ? C12 C17 C16 118.47(19) . . ? C12 C17 P4 120.46(15) . . ? C16 C17 P4 120.83(16) . . ? C9 C18 C13 109.26(17) . . ? C9 C18 C20 110.70(18) . . ? C13 C18 C20 109.10(18) . . ? C9 C18 C19 108.61(18) . . ? C13 C18 C19 109.71(18) . . ? C20 C18 C19 109.44(19) . . ? C18 C19 H7 109.5 . . ? C18 C19 H8 109.5 . . ? H7 C19 H8 109.5 . . ? C18 C19 H9 109.5 . . ? H7 C19 H9 109.5 . . ? H8 C19 H9 109.5 . . ? C18 C20 H10 109.5 . . ? C18 C20 H11 109.5 . . ? H10 C20 H11 109.5 . . ? C18 C20 H12 109.5 . . ? H10 C20 H12 109.5 . . ? H11 C20 H12 109.5 . . ? C26 C21 C22 119.8(2) . . ? C26 C21 P3 119.13(18) . . ? C22 C21 P3 120.94(17) . . ? C23 C22 C21 119.6(2) . . ? C23 C22 H13 120.2 . . ? C21 C22 H13 120.2 . . ? C24 C23 C22 120.2(2) . . ? C24 C23 H14 119.9 . . ? C22 C23 H14 119.9 . . ? C25 C24 C23 120.6(2) . . ? C25 C24 H15 119.7 . . ? C23 C24 H15 119.7 . . ? C24 C25 C26 119.7(2) . . ? C24 C25 H16 120.1 . . ? C26 C25 H16 120.1 . . ? C25 C26 C21 120.1(2) . . ? C25 C26 H17 119.9 . . ? C21 C26 H17 119.9 . . ? C28 C27 C32 120.1(2) . . ? C28 C27 P3 120.89(17) . . ? C32 C27 P3 118.92(16) . . ? C29 C28 C27 119.4(2) . . ? C29 C28 H18 120.3 . . ? C27 C28 H18 120.3 . . ? C30 C29 C28 120.5(2) . . ? C30 C29 H19 119.7 . . ? C28 C29 H19 119.7 . . ? C29 C30 C31 120.2(2) . . ? C29 C30 H20 119.9 . . ? C31 C30 H20 119.9 . . ? C30 C31 C32 120.5(2) . . ? C30 C31 H21 119.8 . . ? C32 C31 H21 119.8 . . ? C31 C32 C27 119.4(2) . . ? C31 C32 H22 120.3 . . ? C27 C32 H22 120.3 . . ? C34 C33 C38 119.1(2) . . ? C34 C33 P4 119.75(17) . . ? C38 C33 P4 120.80(18) . . ? C35 C34 C33 120.6(2) . . ? C35 C34 H23 119.7 . . ? C33 C34 H23 119.7 . . ? C36 C35 C34 119.7(3) . . ? C36 C35 H24 120.2 . . ? C34 C35 H24 120.2 . . ? C35 C36 C37 120.4(2) . . ? C35 C36 H25 119.8 . . ? C37 C36 H25 119.8 . . ? C36 C37 C38 120.3(3) . . ? C36 C37 H26 119.9 . . ? C38 C37 H26 119.9 . . ? C37 C38 C33 119.9(2) . . ? C37 C38 H27 120.1 . . ? C33 C38 H27 120.1 . . ? C44 C39 C40 120.4(2) . . ? C44 C39 P4 122.34(18) . . ? C40 C39 P4 117.26(17) . . ? C41 C40 C39 119.3(2) . . ? C41 C40 H28 120.3 . . ? C39 C40 H28 120.3 . . ? C40 C41 C42 120.1(3) . . ? C40 C41 H29 120.0 . . ? C42 C41 H29 120.0 . . ? C43 C42 C41 120.2(3) . . ? C43 C42 H30 119.9 . . ? C41 C42 H30 119.9 . . ? C42 C43 C44 120.6(3) . . ? C42 C43 H31 119.7 . . ? C44 C43 H31 119.7 . . ? C43 C44 C39 119.4(2) . . ? C43 C44 H32 120.3 . . ? C39 C44 H32 120.3 . . ? C50 C45 C46 119.6(2) . . ? C50 C45 P2 119.65(19) . . ? C46 C45 P2 120.74(19) . . ? C45 C46 C47 119.6(3) . . ? C45 C46 H33 120.2 . . ? C47 C46 H33 120.2 . . ? C48 C47 C46 120.5(3) . . ? C48 C47 H34 119.7 . . ? C46 C47 H34 119.7 . . ? C47 C48 C49 120.1(3) . . ? C47 C48 H35 120.0 . . ? C49 C48 H35 120.0 . . ? C48 C49 C50 120.2(3) . . ? C48 C49 H36 119.9 . . ? C50 C49 H36 119.9 . . ? C45 C50 C49 119.9(3) . . ? C45 C50 H37 120.1 . . ? C49 C50 H37 120.1 . . ? C56 C51 C52 119.4(2) . . ? C56 C51 P2 119.65(17) . . ? C52 C51 P2 120.88(19) . . ? C53 C52 C51 120.0(3) . . ? C53 C52 H38 120.0 . . ? C51 C52 H38 120.0 . . ? C52 C53 C54 120.9(3) . . ? C52 C53 H39 119.6 . . ? C54 C53 H39 119.6 . . ? C53 C54 C55 119.4(3) . . ? C53 C54 H40 120.3 . . ? C55 C54 H40 120.3 . . ? C54 C55 C56 120.3(2) . . ? C54 C55 H41 119.9 . . ? C56 C55 H41 119.9 . . ? C51 C56 C55 120.1(2) . . ? C51 C56 H42 120.0 . . ? C55 C56 H42 120.0 . . ? N62 C57 C58 123.7(2) . . ? N62 C57 P2 111.72(17) . . ? C58 C57 P2 124.6(2) . . ? C57 C58 C59 118.0(3) . . ? C57 C58 H43 121.0 . . ? C59 C58 H43 121.0 . . ? C60 C59 C58 119.1(3) . . ? C60 C59 H44 120.4 . . ? C58 C59 H44 120.4 . . ? C59 C60 C61 119.2(3) . . ? C59 C60 H45 120.4 . . ? C61 C60 H45 120.4 . . ? N62 C61 C60 122.6(3) . . ? N62 C61 H46 118.7 . . ? C60 C61 H46 118.7 . . ? C57 N62 C61 117.4(3) . . ? O65 S63 O64 114.70(12) . . ? O65 S63 O66 115.31(13) . . ? O64 S63 O66 114.50(12) . . ? O65 S63 C67 103.70(12) . . ? O64 S63 C67 102.33(11) . . ? O66 S63 C67 104.02(13) . . ? F68 C67 F70 107.3(2) . . ? F68 C67 F69 107.1(2) . . ? F70 C67 F69 108.0(2) . . ? F68 C67 S63 111.55(18) . . ? F70 C67 S63 111.89(19) . . ? F69 C67 S63 110.83(19) . . ? O74 S71 O73 114.98(17) . . ? O74 S71 O72 115.09(17) . . ? O73 S71 O72 115.10(15) . . ? O74 S71 C75 102.88(17) . . ? O73 S71 C75 104.09(16) . . ? O72 S71 C75 102.18(15) . . ? F76 C75 F78 106.4(3) . . ? F76 C75 F77 108.2(3) . . ? F78 C75 F77 107.6(3) . . ? F76 C75 S71 111.7(2) . . ? F78 C75 S71 111.5(2) . . ? F77 C75 S71 111.1(2) . . ? 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 P4 Pt1 P2 C51 -112.56(8) . . . . ? P3 Pt1 P2 C51 72.27(8) . . . . ? P4 Pt1 P2 C45 6.33(9) . . . . ? P3 Pt1 P2 C45 -168.85(9) . . . . ? P4 Pt1 P2 C57 127.37(8) . . . . ? P3 Pt1 P2 C57 -47.81(8) . . . . ? O11 Pt1 P3 C27 136.35(10) . . . . ? P2 Pt1 P3 C27 -38.75(9) . . . . ? P4 Pt1 P3 C27 156.99(10) . . . . ? O11 Pt1 P3 C21 -90.66(9) . . . . ? P2 Pt1 P3 C21 94.25(8) . . . . ? P4 Pt1 P3 C21 -70.02(10) . . . . ? O11 Pt1 P3 C5 18.06(8) . . . . ? P2 Pt1 P3 C5 -157.04(7) . . . . ? P4 Pt1 P3 C5 38.70(10) . . . . ? O11 Pt1 P4 C39 -129.18(9) . . . . ? P2 Pt1 P4 C39 46.13(8) . . . . ? P3 Pt1 P4 C39 -149.75(9) . . . . ? O11 Pt1 P4 C17 -12.58(8) . . . . ? P2 Pt1 P4 C17 162.73(7) . . . . ? P3 Pt1 P4 C17 -33.15(10) . . . . ? O11 Pt1 P4 C33 96.88(9) . . . . ? P2 Pt1 P4 C33 -87.81(8) . . . . ? P3 Pt1 P4 C33 76.31(10) . . . . ? C27 P3 C5 C10 -152.12(17) . . . . ? C21 P3 C5 C10 93.64(19) . . . . ? Pt1 P3 C5 C10 -20.27(18) . . . . ? C27 P3 C5 C6 34.7(2) . . . . ? C21 P3 C5 C6 -79.6(2) . . . . ? Pt1 P3 C5 C6 166.52(18) . . . . ? C10 C5 C6 C7 -0.3(3) . . . . ? P3 C5 C6 C7 172.91(19) . . . . ? C5 C6 C7 C8 -2.0(4) . . . . ? C6 C7 C8 C9 1.9(4) . . . . ? C7 C8 C9 C10 0.4(3) . . . . ? C7 C8 C9 C18 -175.1(2) . . . . ? C8 C9 C10 C5 -2.8(3) . . . . ? C18 C9 C10 C5 172.6(2) . . . . ? C8 C9 C10 O11 179.27(19) . . . . ? C18 C9 C10 O11 -5.3(3) . . . . ? C6 C5 C10 C9 2.8(3) . . . . ? P3 C5 C10 C9 -170.58(17) . . . . ? C6 C5 C10 O11 -179.19(19) . . . . ? P3 C5 C10 O11 7.4(3) . . . . ? C9 C10 O11 C12 -16.4(3) . . . . ? C5 C10 O11 C12 165.55(18) . . . . ? C9 C10 O11 Pt1 -169.89(15) . . . . ? C5 C10 O11 Pt1 12.1(2) . . . . ? P4 Pt1 O11 C10 166.52(13) . . . . ? P3 Pt1 O11 C10 -19.72(12) . . . . ? P4 Pt1 O11 C12 13.24(13) . . . . ? P3 Pt1 O11 C12 -173.00(13) . . . . ? C10 O11 C12 C13 20.7(3) . . . . ? Pt1 O11 C12 C13 174.24(16) . . . . ? C10 O11 C12 C17 -161.06(18) . . . . ? Pt1 O11 C12 C17 -7.5(2) . . . . ? C17 C12 C13 C14 -1.7(3) . . . . ? O11 C12 C13 C14 176.41(19) . . . . ? C17 C12 C13 C18 178.6(2) . . . . ? O11 C12 C13 C18 -3.3(3) . . . . ? C12 C13 C14 C15 4.1(4) . . . . ? C18 C13 C14 C15 -176.2(2) . . . . ? C13 C14 C15 C16 -2.6(4) . . . . ? C14 C15 C16 C17 -1.6(4) . . . . ? C13 C12 C17 C16 -2.2(3) . . . . ? O11 C12 C17 C16 179.59(19) . . . . ? C13 C12 C17 P4 172.21(17) . . . . ? O11 C12 C17 P4 -6.0(3) . . . . ? C15 C16 C17 C12 3.9(4) . . . . ? C15 C16 C17 P4 -170.5(2) . . . . ? C39 P4 C17 C12 141.29(18) . . . . ? C33 P4 C17 C12 -101.42(19) . . . . ? Pt1 P4 C17 C12 14.58(19) . . . . ? C39 P4 C17 C16 -44.4(2) . . . . ? C33 P4 C17 C16 72.9(2) . . . . ? Pt1 P4 C17 C16 -171.14(18) . . . . ? C10 C9 C18 C13 20.5(3) . . . . ? C8 C9 C18 C13 -164.3(2) . . . . ? C10 C9 C18 C20 140.7(2) . . . . ? C8 C9 C18 C20 -44.1(3) . . . . ? C10 C9 C18 C19 -99.1(2) . . . . ? C8 C9 C18 C19 76.1(3) . . . . ? C12 C13 C18 C9 -16.2(3) . . . . ? C14 C13 C18 C9 164.1(2) . . . . ? C12 C13 C18 C20 -137.4(2) . . . . ? C14 C13 C18 C20 42.9(3) . . . . ? C12 C13 C18 C19 102.7(2) . . . . ? C14 C13 C18 C19 -76.9(3) . . . . ? C27 P3 C21 C26 142.34(19) . . . . ? C5 P3 C21 C26 -104.9(2) . . . . ? Pt1 P3 C21 C26 1.1(2) . . . . ? C27 P3 C21 C22 -42.5(2) . . . . ? C5 P3 C21 C22 70.3(2) . . . . ? Pt1 P3 C21 C22 176.26(16) . . . . ? C26 C21 C22 C23 -0.6(4) . . . . ? P3 C21 C22 C23 -175.71(18) . . . . ? C21 C22 C23 C24 0.9(4) . . . . ? C22 C23 C24 C25 -0.5(4) . . . . ? C23 C24 C25 C26 -0.1(4) . . . . ? C24 C25 C26 C21 0.5(4) . . . . ? C22 C21 C26 C25 -0.1(4) . . . . ? P3 C21 C26 C25 175.1(2) . . . . ? C21 P3 C27 C28 -25.1(2) . . . . ? C5 P3 C27 C28 -136.13(19) . . . . ? Pt1 P3 C27 C28 108.67(18) . . . . ? C21 P3 C27 C32 158.89(17) . . . . ? C5 P3 C27 C32 47.8(2) . . . . ? Pt1 P3 C27 C32 -67.38(19) . . . . ? C32 C27 C28 C29 0.6(4) . . . . ? P3 C27 C28 C29 -175.4(2) . . . . ? C27 C28 C29 C30 0.5(4) . . . . ? C28 C29 C30 C31 -1.5(4) . . . . ? C29 C30 C31 C32 1.4(4) . . . . ? C30 C31 C32 C27 -0.3(4) . . . . ? C28 C27 C32 C31 -0.7(3) . . . . ? P3 C27 C32 C31 175.33(18) . . . . ? C39 P4 C33 C34 -118.32(18) . . . . ? C17 P4 C33 C34 127.34(18) . . . . ? Pt1 P4 C33 C34 20.2(2) . . . . ? C39 P4 C33 C38 68.2(2) . . . . ? C17 P4 C33 C38 -46.2(2) . . . . ? Pt1 P4 C33 C38 -153.27(17) . . . . ? C38 C33 C34 C35 -0.3(3) . . . . ? P4 C33 C34 C35 -173.9(2) . . . . ? C33 C34 C35 C36 1.8(4) . . . . ? C34 C35 C36 C37 -1.8(4) . . . . ? C35 C36 C37 C38 0.3(4) . . . . ? C36 C37 C38 C33 1.1(4) . . . . ? C34 C33 C38 C37 -1.1(3) . . . . ? P4 C33 C38 C37 172.43(19) . . . . ? C17 P4 C39 C44 115.5(2) . . . . ? C33 P4 C39 C44 3.1(2) . . . . ? Pt1 P4 C39 C44 -131.32(18) . . . . ? C17 P4 C39 C40 -66.7(2) . . . . ? C33 P4 C39 C40 -179.11(18) . . . . ? Pt1 P4 C39 C40 46.5(2) . . . . ? C44 C39 C40 C41 2.2(4) . . . . ? P4 C39 C40 C41 -175.6(2) . . . . ? C39 C40 C41 C42 0.1(4) . . . . ? C40 C41 C42 C43 -2.1(5) . . . . ? C41 C42 C43 C44 1.7(5) . . . . ? C42 C43 C44 C39 0.6(4) . . . . ? C40 C39 C44 C43 -2.6(4) . . . . ? P4 C39 C44 C43 175.1(2) . . . . ? C51 P2 C45 C50 18.2(2) . . . . ? C57 P2 C45 C50 133.02(19) . . . . ? Pt1 P2 C45 C50 -102.72(19) . . . . ? C51 P2 C45 C46 -159.44(19) . . . . ? C57 P2 C45 C46 -44.6(2) . . . . ? Pt1 P2 C45 C46 79.62(19) . . . . ? C50 C45 C46 C47 -1.9(3) . . . . ? P2 C45 C46 C47 175.81(19) . . . . ? C45 C46 C47 C48 0.4(4) . . . . ? C46 C47 C48 C49 1.0(4) . . . . ? C47 C48 C49 C50 -0.9(4) . . . . ? C46 C45 C50 C49 1.9(4) . . . . ? P2 C45 C50 C49 -175.8(2) . . . . ? C48 C49 C50 C45 -0.5(4) . . . . ? C45 P2 C51 C56 -115.5(2) . . . . ? C57 P2 C51 C56 133.42(19) . . . . ? Pt1 P2 C51 C56 12.5(2) . . . . ? C45 P2 C51 C52 61.0(2) . . . . ? C57 P2 C51 C52 -50.0(2) . . . . ? Pt1 P2 C51 C52 -170.9(2) . . . . ? C56 C51 C52 C53 -0.3(4) . . . . ? P2 C51 C52 C53 -176.9(2) . . . . ? C51 C52 C53 C54 -1.2(5) . . . . ? C52 C53 C54 C55 1.9(5) . . . . ? C53 C54 C55 C56 -1.0(4) . . . . ? C52 C51 C56 C55 1.2(4) . . . . ? P2 C51 C56 C55 177.82(19) . . . . ? C54 C55 C56 C51 -0.5(4) . . . . ? C51 P2 C57 N62 -178.73(17) . . . . ? C45 P2 C57 N62 70.23(19) . . . . ? Pt1 P2 C57 N62 -59.37(18) . . . . ? C51 P2 C57 C58 0.8(3) . . . . ? C45 P2 C57 C58 -110.3(2) . . . . ? Pt1 P2 C57 C58 120.1(2) . . . . ? N62 C57 C58 C59 -0.1(4) . . . . ? P2 C57 C58 C59 -179.5(2) . . . . ? C57 C58 C59 C60 0.2(5) . . . . ? C58 C59 C60 C61 -0.7(5) . . . . ? C59 C60 C61 N62 1.1(5) . . . . ? C58 C57 N62 C61 0.5(4) . . . . ? P2 C57 N62 C61 180.0(2) . . . . ? C60 C61 N62 C57 -1.0(4) . . . . ? O65 S63 C67 F68 -176.36(18) . . . . ? O64 S63 C67 F68 -56.8(2) . . . . ? O66 S63 C67 F68 62.7(2) . . . . ? O65 S63 C67 F70 63.4(2) . . . . ? O64 S63 C67 F70 -176.99(19) . . . . ? O66 S63 C67 F70 -57.5(2) . . . . ? O65 S63 C67 F69 -57.1(2) . . . . ? O64 S63 C67 F69 62.5(2) . . . . ? O66 S63 C67 F69 -178.07(19) . . . . ? O74 S71 C75 F76 -59.6(3) . . . . ? O73 S71 C75 F76 60.6(3) . . . . ? O72 S71 C75 F76 -179.3(3) . . . . ? O74 S71 C75 F78 -178.6(2) . . . . ? O73 S71 C75 F78 -58.3(3) . . . . ? O72 S71 C75 F78 61.8(3) . . . . ? O74 S71 C75 F77 61.3(3) . . . . ? O73 S71 C75 F77 -178.4(2) . . . . ? O72 S71 C75 F77 -58.3(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O79 H47 O72 0.93(4) 1.90(4) 2.821(3) 169(4) . _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.892 _refine_diff_density_min -0.889 _refine_diff_density_rms 0.080 data_Pt2a-Me _database_code_depnum_ccdc_archive 'CCDC 904334' #TrackingRef 'publ.cif' #data_s2492a # Utrecht University # Padualaan 8 # 3584CH Utrecht # The Netherlands _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C52 H46 Fe N P3 Pt, 2(C F3 O3 S), C H2 Cl2' _chemical_formula_sum 'C55 H48 Cl2 F6 Fe N O6 P3 Pt S2' _chemical_formula_weight 1411.81 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' Cl Cl 0.1484 0.1585 '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' Fe Fe 0.3463 0.8444 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 10.5447(16) _cell_length_b 19.4820(15) _cell_length_c 27.918(4) _cell_angle_alpha 90.00 _cell_angle_beta 110.495(16) _cell_angle_gamma 90.00 _cell_volume 5372.2(12) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.746 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2808 _exptl_absorpt_coefficient_mu 3.211 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.64 _exptl_absorpt_correction_T_max 0.84 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17017 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0419 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17017 _reflns_number_gt 14107 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement DIRAX _computing_data_reduction EvalCCD _computing_structure_solution 'DIRDIF-97 (Beurskens et al., 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+17.5872P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17017 _refine_ls_number_parameters 700 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0508 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.1072 _refine_ls_wR_factor_gt 0.0973 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.130 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.520246(16) 0.441609(8) 0.304605(6) 0.01465(6) Uani 1 1 d . . . H1 H 0.562(5) 0.361(3) 0.303(2) 0.035(15) Uiso 1 1 d . . . P2 P 0.63582(11) 0.41868(6) 0.38916(4) 0.0146(2) Uani 1 1 d . . . P3 P 0.44837(11) 0.55346(6) 0.31220(4) 0.0144(2) Uani 1 1 d . . . P4 P 0.41382(11) 0.41118(6) 0.22151(4) 0.0154(2) Uani 1 1 d . . . C5 C 0.6951(5) 0.4842(2) 0.43699(17) 0.0185(10) Uani 1 1 d . . . C6 C 0.8336(5) 0.5063(2) 0.45922(18) 0.0225(11) Uani 1 1 d . . . H6 H 0.9083 0.4869 0.4525 0.027 Uiso 1 1 calc R . . C7 C 0.8403(5) 0.5618(3) 0.49271(19) 0.0284(12) Uani 1 1 d . . . H7 H 0.9196 0.5865 0.5118 0.034 Uiso 1 1 calc R . . C8 C 0.7073(5) 0.5739(3) 0.49265(19) 0.0275(12) Uani 1 1 d . . . H8 H 0.6828 0.6076 0.5124 0.033 Uiso 1 1 calc R . . C9 C 0.6179(5) 0.5276(2) 0.45848(18) 0.0225(10) Uani 1 1 d . . . H9 H 0.5229 0.5253 0.4509 0.027 Uiso 1 1 calc R . . Fe10 Fe 0.71299(6) 0.58462(3) 0.42023(2) 0.01799(15) Uani 1 1 d . . . C11 C 0.8081(5) 0.6455(3) 0.3827(2) 0.0278(12) Uani 1 1 d . . . H11 H 0.9026 0.6511 0.3902 0.033 Uiso 1 1 calc R . . C12 C 0.7280(5) 0.6859(3) 0.4020(2) 0.0299(12) Uani 1 1 d . . . H12 H 0.7591 0.7229 0.4253 0.036 Uiso 1 1 calc R . . C13 C 0.5934(5) 0.6627(2) 0.38117(18) 0.0221(10) Uani 1 1 d . . . H13 H 0.5179 0.6817 0.3876 0.027 Uiso 1 1 calc R . . C14 C 0.5899(4) 0.6056(2) 0.34856(17) 0.0166(9) Uani 1 1 d . . . C15 C 0.7258(4) 0.5948(2) 0.35004(18) 0.0213(10) Uani 1 1 d . . . H15 H 0.7551 0.5600 0.3324 0.026 Uiso 1 1 calc R . . C16 C 0.5408(5) 0.3608(2) 0.41499(19) 0.0208(10) Uani 1 1 d . . . C17 C 0.4431(5) 0.3180(2) 0.3823(2) 0.0280(12) Uani 1 1 d . . . H17 H 0.4205 0.3219 0.3463 0.034 Uiso 1 1 calc R . . C18 C 0.3783(5) 0.2691(3) 0.4023(3) 0.0385(15) Uani 1 1 d . . . H18 H 0.3115 0.2398 0.3800 0.046 Uiso 1 1 calc R . . C19 C 0.4111(6) 0.2636(3) 0.4544(3) 0.0426(16) Uani 1 1 d . . . H19 H 0.3673 0.2303 0.4679 0.051 Uiso 1 1 calc R . . C20 C 0.5073(6) 0.3062(3) 0.4870(2) 0.0402(15) Uani 1 1 d . . . H20 H 0.5300 0.3021 0.5230 0.048 Uiso 1 1 calc R . . C21 C 0.5707(5) 0.3549(3) 0.4673(2) 0.0300(12) Uani 1 1 d . . . H21 H 0.6356 0.3848 0.4899 0.036 Uiso 1 1 calc R . . C22 C 0.7930(4) 0.3721(2) 0.39793(17) 0.0170(10) Uani 1 1 d . . . C23 C 0.8638(5) 0.3850(3) 0.36592(19) 0.0250(11) Uani 1 1 d . . . H23 H 0.8311 0.4176 0.3391 0.030 Uiso 1 1 calc R . . C24 C 0.9849(5) 0.3495(3) 0.3733(2) 0.0287(12) Uani 1 1 d . . . H24 H 1.0345 0.3584 0.3514 0.034 Uiso 1 1 calc R . . C25 C 1.0321(5) 0.3025(3) 0.4114(2) 0.0298(12) Uani 1 1 d . . . H25 H 1.1138 0.2786 0.4156 0.036 Uiso 1 1 calc R . . C26 C 0.9622(5) 0.2893(3) 0.4439(2) 0.0269(11) Uani 1 1 d . . . H26 H 0.9952 0.2565 0.4705 0.032 Uiso 1 1 calc R . . C27 C 0.8443(5) 0.3244(2) 0.43721(18) 0.0203(10) Uani 1 1 d . . . H27 H 0.7966 0.3160 0.4599 0.024 Uiso 1 1 calc R . . C28 C 0.3294(4) 0.5565(2) 0.34602(17) 0.0176(10) Uani 1 1 d . . . C29 C 0.2735(5) 0.6177(3) 0.35390(19) 0.0251(11) Uani 1 1 d . . . H29 H 0.2954 0.6590 0.3404 0.030 Uiso 1 1 calc R . . C30 C 0.1870(5) 0.6199(3) 0.3809(2) 0.0363(14) Uani 1 1 d . . . H30 H 0.1508 0.6626 0.3864 0.044 Uiso 1 1 calc R . . C31 C 0.1524(6) 0.5606(3) 0.4001(2) 0.0401(14) Uani 1 1 d . . . H31 H 0.0951 0.5620 0.4198 0.048 Uiso 1 1 calc R . . C32 C 0.2028(5) 0.4985(3) 0.3900(2) 0.0331(12) Uani 1 1 d . . . H32 H 0.1766 0.4569 0.4018 0.040 Uiso 1 1 calc R . . C33 C 0.2894(5) 0.4967(3) 0.36356(18) 0.0230(11) Uani 1 1 d . . . H33 H 0.3228 0.4537 0.3570 0.028 Uiso 1 1 calc R . . C34 C 0.3647(5) 0.6085(2) 0.25739(17) 0.0184(10) Uani 1 1 d . . . C35 C 0.4407(5) 0.6560(2) 0.24159(19) 0.0253(11) Uani 1 1 d . . . H35 H 0.5364 0.6570 0.2576 0.030 Uiso 1 1 calc R . . C36 C 0.3769(6) 0.7016(3) 0.2027(2) 0.0339(13) Uani 1 1 d . . . H36 H 0.4286 0.7350 0.1927 0.041 Uiso 1 1 calc R . . C37 C 0.2394(6) 0.6989(3) 0.1785(2) 0.0379(14) Uani 1 1 d . . . H37 H 0.1962 0.7302 0.1516 0.046 Uiso 1 1 calc R . . C38 C 0.1638(6) 0.6513(3) 0.1926(2) 0.0351(13) Uani 1 1 d . . . H38 H 0.0686 0.6496 0.1754 0.042 Uiso 1 1 calc R . . C39 C 0.2257(5) 0.6054(3) 0.23221(19) 0.0275(11) Uani 1 1 d . . . H39 H 0.1732 0.5722 0.2419 0.033 Uiso 1 1 calc R . . C40 C 0.3260(4) 0.4732(2) 0.17109(17) 0.0164(9) Uani 1 1 d . . . N41 N 0.4045(4) 0.5214(2) 0.16076(15) 0.0201(8) Uani 1 1 d . . . H41 H 0.4907 0.5228 0.1800 0.024 Uiso 1 1 calc R . . C42 C 0.3581(5) 0.5675(2) 0.12258(18) 0.0233(11) Uani 1 1 d . . . C43 C 0.4565(6) 0.6156(3) 0.1142(2) 0.0347(13) Uani 1 1 d . . . H43A H 0.5298 0.6243 0.1467 0.052 Uiso 1 1 calc R . . H43B H 0.4110 0.6589 0.1004 0.052 Uiso 1 1 calc R . . H43C H 0.4940 0.5955 0.0898 0.052 Uiso 1 1 calc R . . C44 C 0.2222(5) 0.5655(3) 0.09289(18) 0.0248(11) Uani 1 1 d . . . H44 H 0.1860 0.5981 0.0663 0.030 Uiso 1 1 calc R . . C45 C 0.1404(5) 0.5173(3) 0.10152(19) 0.0262(11) Uani 1 1 d . . . H45 H 0.0476 0.5158 0.0804 0.031 Uiso 1 1 calc R . . C46 C 0.1913(5) 0.4695(3) 0.14140(18) 0.0229(11) Uani 1 1 d . . . H46 H 0.1341 0.4356 0.1476 0.027 Uiso 1 1 calc R . . C47 C 0.2814(4) 0.3543(2) 0.22440(17) 0.0193(10) Uani 1 1 d . . . C48 C 0.1814(5) 0.3802(3) 0.24230(18) 0.0232(11) Uani 1 1 d . . . H48 H 0.1763 0.4281 0.2478 0.028 Uiso 1 1 calc R . . C49 C 0.0912(5) 0.3360(3) 0.2518(2) 0.0303(12) Uani 1 1 d . . . H49 H 0.0219 0.3536 0.2628 0.036 Uiso 1 1 calc R . . C50 C 0.1010(5) 0.2662(3) 0.2452(2) 0.0309(12) Uani 1 1 d . . . H50 H 0.0400 0.2358 0.2528 0.037 Uiso 1 1 calc R . . C51 C 0.1985(5) 0.2402(3) 0.2278(2) 0.0312(12) Uani 1 1 d . . . H51 H 0.2044 0.1921 0.2235 0.037 Uiso 1 1 calc R . . C52 C 0.2873(5) 0.2837(2) 0.2168(2) 0.0251(11) Uani 1 1 d . . . H52 H 0.3528 0.2657 0.2039 0.030 Uiso 1 1 calc R . . C53 C 0.5125(4) 0.3659(2) 0.18966(17) 0.0179(10) Uani 1 1 d . . . C54 C 0.6439(5) 0.3431(3) 0.2162(2) 0.0261(11) Uani 1 1 d . . . H54 H 0.6832 0.3500 0.2521 0.031 Uiso 1 1 calc R . . C55 C 0.7162(5) 0.3107(3) 0.1907(2) 0.0322(13) Uani 1 1 d . . . H55 H 0.8046 0.2942 0.2092 0.039 Uiso 1 1 calc R . . C56 C 0.6628(5) 0.3017(2) 0.1385(2) 0.0281(12) Uani 1 1 d . . . H56 H 0.7153 0.2803 0.1211 0.034 Uiso 1 1 calc R . . C57 C 0.5324(5) 0.3237(2) 0.1115(2) 0.0259(11) Uani 1 1 d . . . H57 H 0.4954 0.3174 0.0755 0.031 Uiso 1 1 calc R . . C58 C 0.4565(5) 0.3546(2) 0.13653(18) 0.0219(10) Uani 1 1 d . . . H58 H 0.3661 0.3684 0.1180 0.026 Uiso 1 1 calc R . . S59 S 0.16667(13) 0.12168(7) 0.48760(5) 0.0264(3) Uani 1 1 d . . . F60 F 0.3933(4) 0.08533(19) 0.47606(15) 0.0550(10) Uani 1 1 d . . . F61 F 0.2498(4) 0.00449(18) 0.46494(15) 0.0568(10) Uani 1 1 d . . . F62 F 0.3630(3) 0.03964(17) 0.54025(13) 0.0446(8) Uani 1 1 d . . . O63 O 0.0766(4) 0.0844(2) 0.50659(18) 0.0479(11) Uani 1 1 d . . . O64 O 0.1125(5) 0.1366(2) 0.43421(15) 0.0496(11) Uani 1 1 d . . . O65 O 0.2383(4) 0.17683(19) 0.51945(15) 0.0374(9) Uani 1 1 d . . . C66 C 0.2987(6) 0.0598(3) 0.4928(2) 0.0305(12) Uani 1 1 d . . . S67 S 0.18789(12) 0.02714(7) 0.26502(5) 0.0275(3) Uani 1 1 d . . . F68 F 0.0637(4) -0.0025(3) 0.32831(17) 0.0783(14) Uani 1 1 d . . . F69 F 0.2104(4) 0.0755(2) 0.35428(15) 0.0629(11) Uani 1 1 d . . . F70 F 0.2768(5) -0.0274(2) 0.35600(15) 0.0673(12) Uani 1 1 d . . . O71 O 0.1001(4) 0.0838(2) 0.24496(17) 0.0454(10) Uani 1 1 d . . . O72 O 0.1419(4) -0.0377(2) 0.24057(16) 0.0457(11) Uani 1 1 d . . . O73 O 0.3296(3) 0.0412(2) 0.27464(15) 0.0383(10) Uani 1 1 d . . . C74 C 0.1845(6) 0.0174(3) 0.3287(2) 0.0387(14) Uani 1 1 d . . . Cl75 Cl 0.74985(16) 0.31599(9) 0.01780(6) 0.0506(4) Uani 1 1 d . . . Cl76 Cl 0.99516(15) 0.30338(8) 0.10661(7) 0.0505(4) Uani 1 1 d . . . C77 C 0.8824(6) 0.3596(3) 0.0637(2) 0.0351(13) Uani 1 1 d . . . H77A H 0.9320 0.3873 0.0463 0.042 Uiso 1 1 calc R . . H77B H 0.8444 0.3914 0.0829 0.042 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 0.01616(9) 0.01170(9) 0.01397(9) 0.00008(7) 0.00261(7) 0.00043(7) P2 0.0138(5) 0.0139(6) 0.0154(6) 0.0016(5) 0.0040(5) 0.0015(4) P3 0.0146(5) 0.0125(6) 0.0150(6) 0.0015(4) 0.0037(4) -0.0004(4) P4 0.0161(5) 0.0131(6) 0.0155(6) 0.0001(5) 0.0038(5) 0.0008(5) C5 0.023(2) 0.016(2) 0.015(2) 0.0021(19) 0.0041(19) 0.0048(19) C6 0.018(2) 0.023(3) 0.022(3) -0.002(2) 0.0015(19) 0.008(2) C7 0.033(3) 0.020(3) 0.020(3) -0.006(2) -0.006(2) 0.007(2) C8 0.032(3) 0.027(3) 0.019(3) -0.003(2) 0.003(2) 0.014(2) C9 0.026(2) 0.022(3) 0.020(3) 0.005(2) 0.008(2) 0.005(2) Fe10 0.0155(3) 0.0157(3) 0.0191(3) -0.0033(3) 0.0015(3) 0.0017(3) C11 0.022(2) 0.024(3) 0.036(3) 0.002(2) 0.008(2) -0.006(2) C12 0.031(3) 0.015(3) 0.035(3) -0.005(2) 0.001(2) -0.006(2) C13 0.024(2) 0.015(2) 0.024(3) 0.003(2) 0.004(2) 0.005(2) C14 0.018(2) 0.014(2) 0.017(2) 0.0026(19) 0.0052(18) -0.0013(18) C15 0.019(2) 0.022(3) 0.024(3) 0.003(2) 0.010(2) 0.000(2) C16 0.020(2) 0.014(2) 0.031(3) 0.005(2) 0.013(2) 0.0062(19) C17 0.020(2) 0.019(3) 0.045(3) 0.006(2) 0.012(2) 0.004(2) C18 0.023(3) 0.021(3) 0.077(5) -0.001(3) 0.025(3) -0.001(2) C19 0.041(3) 0.028(3) 0.077(5) 0.025(3) 0.043(3) 0.015(3) C20 0.038(3) 0.042(4) 0.055(4) 0.026(3) 0.034(3) 0.021(3) C21 0.027(3) 0.034(3) 0.032(3) 0.013(2) 0.015(2) 0.012(2) C22 0.016(2) 0.013(2) 0.023(2) -0.0062(19) 0.0074(19) -0.0027(18) C23 0.026(3) 0.023(3) 0.026(3) -0.007(2) 0.009(2) -0.005(2) C24 0.021(2) 0.036(3) 0.035(3) -0.012(3) 0.017(2) -0.007(2) C25 0.012(2) 0.028(3) 0.043(3) -0.016(3) 0.003(2) 0.002(2) C26 0.022(2) 0.024(3) 0.030(3) -0.001(2) 0.002(2) 0.004(2) C27 0.019(2) 0.018(2) 0.022(2) 0.001(2) 0.0055(19) -0.0001(19) C28 0.016(2) 0.018(2) 0.017(2) -0.0007(19) 0.0033(18) -0.0003(18) C29 0.025(3) 0.020(3) 0.033(3) 0.003(2) 0.014(2) 0.003(2) C30 0.034(3) 0.029(3) 0.057(4) 0.001(3) 0.029(3) 0.007(2) C31 0.034(3) 0.048(4) 0.048(4) 0.002(3) 0.027(3) 0.000(3) C32 0.028(3) 0.037(3) 0.036(3) 0.008(3) 0.013(2) -0.003(2) C33 0.023(2) 0.024(3) 0.021(3) 0.005(2) 0.005(2) 0.000(2) C34 0.024(2) 0.013(2) 0.017(2) 0.0016(19) 0.0051(19) 0.0055(19) C35 0.033(3) 0.019(3) 0.023(3) 0.001(2) 0.007(2) -0.002(2) C36 0.054(4) 0.017(3) 0.031(3) 0.007(2) 0.016(3) 0.000(2) C37 0.059(4) 0.026(3) 0.025(3) 0.007(2) 0.009(3) 0.015(3) C38 0.033(3) 0.037(3) 0.027(3) 0.006(2) 0.000(2) 0.016(3) C39 0.026(3) 0.029(3) 0.024(3) -0.001(2) 0.005(2) 0.003(2) C40 0.018(2) 0.013(2) 0.017(2) 0.0004(19) 0.0049(19) 0.0034(18) N41 0.0192(19) 0.020(2) 0.020(2) 0.0001(17) 0.0051(17) 0.0018(16) C42 0.030(3) 0.022(3) 0.021(3) 0.003(2) 0.012(2) 0.005(2) C43 0.038(3) 0.039(3) 0.030(3) 0.010(3) 0.016(2) -0.004(3) C44 0.030(3) 0.025(3) 0.018(2) 0.007(2) 0.007(2) 0.008(2) C45 0.025(3) 0.023(3) 0.024(3) -0.001(2) 0.001(2) 0.006(2) C46 0.022(2) 0.018(2) 0.026(3) 0.000(2) 0.004(2) 0.002(2) C47 0.018(2) 0.022(3) 0.016(2) 0.0020(19) 0.0042(19) -0.0039(19) C48 0.022(2) 0.024(3) 0.023(3) -0.005(2) 0.007(2) -0.002(2) C49 0.026(3) 0.043(3) 0.026(3) 0.001(2) 0.014(2) 0.000(2) C50 0.025(3) 0.034(3) 0.035(3) 0.010(2) 0.012(2) -0.006(2) C51 0.032(3) 0.020(3) 0.040(3) 0.004(2) 0.011(2) -0.003(2) C52 0.023(2) 0.018(3) 0.035(3) 0.001(2) 0.011(2) 0.003(2) C53 0.020(2) 0.014(2) 0.022(2) -0.0010(19) 0.0108(19) -0.0012(18) C54 0.020(2) 0.026(3) 0.031(3) -0.003(2) 0.008(2) 0.001(2) C55 0.018(2) 0.035(3) 0.045(3) -0.001(3) 0.011(2) 0.007(2) C56 0.035(3) 0.016(3) 0.044(3) -0.003(2) 0.028(3) 0.000(2) C57 0.035(3) 0.019(3) 0.028(3) -0.002(2) 0.017(2) 0.001(2) C58 0.025(2) 0.021(3) 0.020(2) -0.001(2) 0.008(2) 0.005(2) S59 0.0280(6) 0.0236(7) 0.0278(7) -0.0021(5) 0.0101(5) -0.0006(5) F60 0.056(2) 0.053(2) 0.076(3) 0.015(2) 0.048(2) 0.0109(18) F61 0.071(3) 0.0287(19) 0.064(2) -0.0201(18) 0.015(2) 0.0050(18) F62 0.050(2) 0.044(2) 0.039(2) 0.0103(16) 0.0137(16) 0.0103(16) O63 0.036(2) 0.046(3) 0.069(3) 0.002(2) 0.026(2) -0.0050(19) O64 0.060(3) 0.050(3) 0.031(2) 0.002(2) 0.006(2) 0.014(2) O65 0.039(2) 0.030(2) 0.041(2) -0.0137(18) 0.0110(18) -0.0043(17) C66 0.036(3) 0.029(3) 0.029(3) -0.002(2) 0.015(2) -0.001(2) S67 0.0244(6) 0.0313(7) 0.0287(7) 0.0028(6) 0.0115(5) 0.0024(5) F68 0.055(2) 0.127(4) 0.069(3) -0.005(3) 0.041(2) -0.034(3) F69 0.071(3) 0.073(3) 0.053(2) -0.028(2) 0.032(2) -0.006(2) F70 0.088(3) 0.075(3) 0.042(2) 0.022(2) 0.027(2) 0.027(3) O71 0.037(2) 0.036(2) 0.057(3) 0.013(2) 0.010(2) 0.0082(18) O72 0.051(3) 0.037(2) 0.046(3) -0.013(2) 0.012(2) -0.003(2) O73 0.0205(18) 0.066(3) 0.031(2) 0.003(2) 0.0117(16) -0.0009(17) C74 0.034(3) 0.049(4) 0.042(4) -0.003(3) 0.024(3) -0.001(3) Cl75 0.0488(9) 0.0627(11) 0.0327(8) -0.0041(7) 0.0048(7) -0.0185(8) Cl76 0.0364(8) 0.0426(9) 0.0608(10) 0.0122(8) 0.0025(7) 0.0012(7) C77 0.036(3) 0.030(3) 0.037(3) 0.002(3) 0.009(3) 0.000(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 P4 2.2737(12) . ? Pt1 P2 2.2896(12) . ? Pt1 P3 2.3411(11) . ? Pt1 H1 1.63(5) . ? P2 C5 1.794(5) . ? P2 C16 1.817(5) . ? P2 C22 1.829(4) . ? P3 C14 1.797(4) . ? P3 C28 1.816(5) . ? P3 C34 1.823(5) . ? P4 C47 1.806(5) . ? P4 C53 1.816(5) . ? P4 C40 1.840(4) . ? C5 C6 1.438(6) . ? C5 C9 1.442(6) . ? C5 Fe10 2.036(5) . ? C6 C7 1.414(7) . ? C6 Fe10 2.039(5) . ? C6 H6 0.9500 . ? C7 C8 1.422(7) . ? C7 Fe10 2.048(5) . ? C7 H7 0.9500 . ? C8 C9 1.408(7) . ? C8 Fe10 2.055(5) . ? C8 H8 0.9500 . ? C9 Fe10 2.032(5) . ? C9 H9 0.9500 . ? Fe10 C14 2.009(4) . ? Fe10 C15 2.020(5) . ? Fe10 C13 2.033(5) . ? Fe10 C12 2.058(5) . ? Fe10 C11 2.061(5) . ? C11 C12 1.394(7) . ? C11 C15 1.417(7) . ? C11 H11 0.9500 . ? C12 C13 1.406(7) . ? C12 H12 0.9500 . ? C13 C14 1.430(6) . ? C13 H13 0.9500 . ? C14 C15 1.434(6) . ? C15 H15 0.9500 . ? C16 C21 1.387(7) . ? C16 C17 1.390(7) . ? C17 C18 1.398(7) . ? C17 H17 0.9500 . ? C18 C19 1.374(9) . ? C18 H18 0.9500 . ? C19 C20 1.379(9) . ? C19 H19 0.9500 . ? C20 C21 1.381(8) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.373(7) . ? C22 C27 1.394(6) . ? C23 C24 1.403(7) . ? C23 H23 0.9500 . ? C24 C25 1.358(8) . ? C24 H24 0.9500 . ? C25 C26 1.380(7) . ? C25 H25 0.9500 . ? C26 C27 1.373(7) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C29 1.383(7) . ? C28 C33 1.386(7) . ? C29 C30 1.374(7) . ? C29 H29 0.9500 . ? C30 C31 1.375(8) . ? C30 H30 0.9500 . ? C31 C32 1.388(8) . ? C31 H31 0.9500 . ? C32 C33 1.362(7) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C39 1.387(7) . ? C34 C35 1.392(7) . ? C35 C36 1.382(7) . ? C35 H35 0.9500 . ? C36 C37 1.370(8) . ? C36 H36 0.9500 . ? C37 C38 1.367(8) . ? C37 H37 0.9500 . ? C38 C39 1.395(7) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 N41 1.347(6) . ? C40 C46 1.373(6) . ? N41 C42 1.349(6) . ? N41 H41 0.8800 . ? C42 C44 1.383(7) . ? C42 C43 1.475(7) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.352(7) . ? C44 H44 0.9500 . ? C45 C46 1.406(7) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C52 1.397(7) . ? C47 C48 1.409(7) . ? C48 C49 1.376(7) . ? C48 H48 0.9500 . ? C49 C50 1.381(8) . ? C49 H49 0.9500 . ? C50 C51 1.379(7) . ? C50 H50 0.9500 . ? C51 C52 1.376(7) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.396(6) . ? C53 C58 1.409(6) . ? C54 C55 1.366(7) . ? C54 H54 0.9500 . ? C55 C56 1.377(8) . ? C55 H55 0.9500 . ? C56 C57 1.385(7) . ? C56 H56 0.9500 . ? C57 C58 1.373(7) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? S59 O64 1.427(4) . ? S59 O65 1.430(4) . ? S59 O63 1.436(4) . ? S59 C66 1.808(6) . ? F60 C66 1.338(6) . ? F61 C66 1.324(6) . ? F62 C66 1.318(6) . ? S67 O71 1.424(4) . ? S67 O72 1.438(4) . ? S67 O73 1.448(4) . ? S67 C74 1.801(6) . ? F68 C74 1.328(6) . ? F69 C74 1.315(7) . ? F70 C74 1.329(7) . ? Cl75 C77 1.750(6) . ? Cl76 C77 1.746(6) . ? C77 H77A 0.9900 . ? C77 H77B 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 P4 Pt1 P2 153.57(4) . . ? P4 Pt1 P3 105.98(4) . . ? P2 Pt1 P3 99.24(4) . . ? P4 Pt1 H1 76.6(18) . . ? P2 Pt1 H1 77.5(18) . . ? P3 Pt1 H1 173.8(19) . . ? C5 P2 C16 104.0(2) . . ? C5 P2 C22 100.9(2) . . ? C16 P2 C22 103.8(2) . . ? C5 P2 Pt1 123.35(15) . . ? C16 P2 Pt1 111.21(16) . . ? C22 P2 Pt1 111.41(15) . . ? C14 P3 C28 106.0(2) . . ? C14 P3 C34 101.8(2) . . ? C28 P3 C34 101.4(2) . . ? C14 P3 Pt1 110.26(15) . . ? C28 P3 Pt1 112.42(15) . . ? C34 P3 Pt1 123.24(15) . . ? C47 P4 C53 108.0(2) . . ? C47 P4 C40 104.3(2) . . ? C53 P4 C40 99.5(2) . . ? C47 P4 Pt1 103.15(15) . . ? C53 P4 Pt1 117.60(15) . . ? C40 P4 Pt1 123.09(15) . . ? C6 C5 C9 106.3(4) . . ? C6 C5 P2 124.8(3) . . ? C9 C5 P2 128.8(4) . . ? C6 C5 Fe10 69.4(3) . . ? C9 C5 Fe10 69.1(3) . . ? P2 C5 Fe10 123.3(2) . . ? C7 C6 C5 108.9(4) . . ? C7 C6 Fe10 70.1(3) . . ? C5 C6 Fe10 69.2(3) . . ? C7 C6 H6 125.6 . . ? C5 C6 H6 125.6 . . ? Fe10 C6 H6 126.7 . . ? C6 C7 C8 107.7(4) . . ? C6 C7 Fe10 69.4(3) . . ? C8 C7 Fe10 70.0(3) . . ? C6 C7 H7 126.1 . . ? C8 C7 H7 126.1 . . ? Fe10 C7 H7 126.0 . . ? C9 C8 C7 108.7(4) . . ? C9 C8 Fe10 69.0(3) . . ? C7 C8 Fe10 69.5(3) . . ? C9 C8 H8 125.7 . . ? C7 C8 H8 125.7 . . ? Fe10 C8 H8 127.5 . . ? C8 C9 C5 108.4(4) . . ? C8 C9 Fe10 70.7(3) . . ? C5 C9 Fe10 69.4(3) . . ? C8 C9 H9 125.8 . . ? C5 C9 H9 125.8 . . ? Fe10 C9 H9 125.7 . . ? C14 Fe10 C15 41.71(18) . . ? C14 Fe10 C9 111.65(18) . . ? C15 Fe10 C9 140.9(2) . . ? C14 Fe10 C13 41.43(18) . . ? C15 Fe10 C13 69.3(2) . . ? C9 Fe10 C13 111.3(2) . . ? C14 Fe10 C5 110.18(18) . . ? C15 Fe10 C5 111.09(19) . . ? C9 Fe10 C5 41.52(18) . . ? C13 Fe10 C5 138.83(19) . . ? C14 Fe10 C6 138.47(19) . . ? C15 Fe10 C6 110.5(2) . . ? C9 Fe10 C6 68.94(19) . . ? C13 Fe10 C6 179.7(2) . . ? C5 Fe10 C6 41.34(18) . . ? C14 Fe10 C7 178.9(2) . . ? C15 Fe10 C7 137.4(2) . . ? C9 Fe10 C7 68.6(2) . . ? C13 Fe10 C7 139.62(19) . . ? C5 Fe10 C7 69.23(19) . . ? C6 Fe10 C7 40.47(19) . . ? C14 Fe10 C8 140.30(19) . . ? C15 Fe10 C8 178.0(2) . . ? C9 Fe10 C8 40.3(2) . . ? C13 Fe10 C8 112.2(2) . . ? C5 Fe10 C8 68.84(19) . . ? C6 Fe10 C8 68.05(19) . . ? C7 Fe10 C8 40.6(2) . . ? C14 Fe10 C12 68.72(19) . . ? C15 Fe10 C12 68.2(2) . . ? C9 Fe10 C12 138.5(2) . . ? C13 Fe10 C12 40.21(19) . . ? C5 Fe10 C12 178.9(2) . . ? C6 Fe10 C12 139.6(2) . . ? C7 Fe10 C12 111.9(2) . . ? C8 Fe10 C12 111.9(2) . . ? C14 Fe10 C11 68.67(19) . . ? C15 Fe10 C11 40.6(2) . . ? C9 Fe10 C11 178.0(2) . . ? C13 Fe10 C11 67.5(2) . . ? C5 Fe10 C11 140.4(2) . . ? C6 Fe10 C11 112.2(2) . . ? C7 Fe10 C11 111.1(2) . . ? C8 Fe10 C11 138.3(2) . . ? C12 Fe10 C11 39.6(2) . . ? C12 C11 C15 108.9(4) . . ? C12 C11 Fe10 70.1(3) . . ? C15 C11 Fe10 68.1(3) . . ? C12 C11 H11 125.5 . . ? C15 C11 H11 125.5 . . ? Fe10 C11 H11 127.8 . . ? C11 C12 C13 108.6(4) . . ? C11 C12 Fe10 70.3(3) . . ? C13 C12 Fe10 69.0(3) . . ? C11 C12 H12 125.7 . . ? C13 C12 H12 125.7 . . ? Fe10 C12 H12 126.6 . . ? C12 C13 C14 108.1(4) . . ? C12 C13 Fe10 70.8(3) . . ? C14 C13 Fe10 68.4(3) . . ? C12 C13 H13 126.0 . . ? C14 C13 H13 126.0 . . ? Fe10 C13 H13 126.4 . . ? C13 C14 C15 107.1(4) . . ? C13 C14 P3 129.1(3) . . ? C15 C14 P3 123.8(4) . . ? C13 C14 Fe10 70.2(3) . . ? C15 C14 Fe10 69.6(3) . . ? P3 C14 Fe10 124.5(2) . . ? C11 C15 C14 107.3(4) . . ? C11 C15 Fe10 71.2(3) . . ? C14 C15 Fe10 68.7(3) . . ? C11 C15 H15 126.4 . . ? C14 C15 H15 126.4 . . ? Fe10 C15 H15 125.2 . . ? C21 C16 C17 119.1(5) . . ? C21 C16 P2 121.0(4) . . ? C17 C16 P2 119.7(4) . . ? C16 C17 C18 119.9(5) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C19 C18 C17 119.9(6) . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C18 C19 C20 120.5(5) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C19 C20 C21 119.8(6) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? C20 C21 C16 120.9(6) . . ? C20 C21 H21 119.6 . . ? C16 C21 H21 119.6 . . ? C23 C22 C27 119.0(4) . . ? C23 C22 P2 119.7(4) . . ? C27 C22 P2 121.3(3) . . ? C22 C23 C24 119.3(5) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? C25 C24 C23 120.8(5) . . ? C25 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C24 C25 C26 120.5(5) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C27 C26 C25 119.0(5) . . ? C27 C26 H26 120.5 . . ? C25 C26 H26 120.5 . . ? C26 C27 C22 121.5(5) . . ? C26 C27 H27 119.3 . . ? C22 C27 H27 119.3 . . ? C29 C28 C33 118.1(4) . . ? C29 C28 P3 121.4(4) . . ? C33 C28 P3 120.5(4) . . ? C30 C29 C28 121.0(5) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? C29 C30 C31 120.4(5) . . ? C29 C30 H30 119.8 . . ? C31 C30 H30 119.8 . . ? C30 C31 C32 118.8(5) . . ? C30 C31 H31 120.6 . . ? C32 C31 H31 120.6 . . ? C33 C32 C31 120.6(5) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C32 C33 C28 121.0(5) . . ? C32 C33 H33 119.5 . . ? C28 C33 H33 119.5 . . ? C39 C34 C35 119.5(4) . . ? C39 C34 P3 120.9(4) . . ? C35 C34 P3 119.6(4) . . ? C36 C35 C34 120.1(5) . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C37 C36 C35 120.1(5) . . ? C37 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C38 C37 C36 120.5(5) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C39 120.3(5) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C34 C39 C38 119.5(5) . . ? C34 C39 H39 120.3 . . ? C38 C39 H39 120.3 . . ? N41 C40 C46 119.3(4) . . ? N41 C40 P4 116.0(3) . . ? C46 C40 P4 124.4(4) . . ? C40 N41 C42 123.7(4) . . ? C40 N41 H41 118.2 . . ? C42 N41 H41 118.2 . . ? N41 C42 C44 117.8(4) . . ? N41 C42 C43 117.9(4) . . ? C44 C42 C43 124.2(5) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C45 C44 C42 120.4(5) . . ? C45 C44 H44 119.8 . . ? C42 C44 H44 119.8 . . ? C44 C45 C46 120.7(5) . . ? C44 C45 H45 119.6 . . ? C46 C45 H45 119.6 . . ? C40 C46 C45 118.1(5) . . ? C40 C46 H46 121.0 . . ? C45 C46 H46 121.0 . . ? C52 C47 C48 119.0(4) . . ? C52 C47 P4 121.4(4) . . ? C48 C47 P4 118.9(4) . . ? C49 C48 C47 119.9(5) . . ? C49 C48 H48 120.1 . . ? C47 C48 H48 120.1 . . ? C48 C49 C50 120.1(5) . . ? C48 C49 H49 119.9 . . ? C50 C49 H49 119.9 . . ? C51 C50 C49 120.6(5) . . ? C51 C50 H50 119.7 . . ? C49 C50 H50 119.7 . . ? C52 C51 C50 120.1(5) . . ? C52 C51 H51 119.9 . . ? C50 C51 H51 119.9 . . ? C51 C52 C47 120.2(5) . . ? C51 C52 H52 119.9 . . ? C47 C52 H52 119.9 . . ? C54 C53 C58 118.8(4) . . ? C54 C53 P4 121.8(4) . . ? C58 C53 P4 119.4(3) . . ? C55 C54 C53 120.0(5) . . ? C55 C54 H54 120.0 . . ? C53 C54 H54 120.0 . . ? C54 C55 C56 121.0(5) . . ? C54 C55 H55 119.5 . . ? C56 C55 H55 119.5 . . ? C55 C56 C57 119.8(5) . . ? C55 C56 H56 120.1 . . ? C57 C56 H56 120.1 . . ? C58 C57 C56 120.2(5) . . ? C58 C57 H57 119.9 . . ? C56 C57 H57 119.9 . . ? C57 C58 C53 120.1(4) . . ? C57 C58 H58 120.0 . . ? C53 C58 H58 120.0 . . ? O64 S59 O65 115.3(3) . . ? O64 S59 O63 114.5(3) . . ? O65 S59 O63 115.1(3) . . ? O64 S59 C66 103.6(3) . . ? O65 S59 C66 103.1(2) . . ? O63 S59 C66 102.9(3) . . ? F62 C66 F61 107.8(5) . . ? F62 C66 F60 106.2(4) . . ? F61 C66 F60 106.3(4) . . ? F62 C66 S59 113.0(4) . . ? F61 C66 S59 111.4(4) . . ? F60 C66 S59 111.8(4) . . ? O71 S67 O72 115.5(3) . . ? O71 S67 O73 114.4(3) . . ? O72 S67 O73 114.1(3) . . ? O71 S67 C74 103.6(3) . . ? O72 S67 C74 104.8(3) . . ? O73 S67 C74 102.3(2) . . ? F69 C74 F68 105.8(5) . . ? F69 C74 F70 106.4(5) . . ? F68 C74 F70 108.7(5) . . ? F69 C74 S67 111.9(4) . . ? F68 C74 S67 111.9(4) . . ? F70 C74 S67 111.8(4) . . ? Cl76 C77 Cl75 112.1(3) . . ? Cl76 C77 H77A 109.2 . . ? Cl75 C77 H77A 109.2 . . ? Cl76 C77 H77B 109.2 . . ? Cl75 C77 H77B 109.2 . . ? H77A C77 H77B 107.9 . . ? 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 P4 Pt1 P2 C5 178.21(19) . . . . ? P3 Pt1 P2 C5 -19.27(19) . . . . ? P4 Pt1 P2 C16 -57.24(19) . . . . ? P3 Pt1 P2 C16 105.27(16) . . . . ? P4 Pt1 P2 C22 58.08(19) . . . . ? P3 Pt1 P2 C22 -139.40(16) . . . . ? P4 Pt1 P3 C14 -135.58(16) . . . . ? P2 Pt1 P3 C14 52.42(16) . . . . ? P4 Pt1 P3 C28 106.32(16) . . . . ? P2 Pt1 P3 C28 -65.68(16) . . . . ? P4 Pt1 P3 C34 -15.47(19) . . . . ? P2 Pt1 P3 C34 172.53(18) . . . . ? P2 Pt1 P4 C47 58.16(19) . . . . ? P3 Pt1 P4 C47 -103.87(16) . . . . ? P2 Pt1 P4 C53 -60.5(2) . . . . ? P3 Pt1 P4 C53 137.47(17) . . . . ? P2 Pt1 P4 C40 175.24(17) . . . . ? P3 Pt1 P4 C40 13.20(18) . . . . ? C16 P2 C5 C6 128.4(4) . . . . ? C22 P2 C5 C6 20.9(4) . . . . ? Pt1 P2 C5 C6 -104.0(4) . . . . ? C16 P2 C5 C9 -55.9(5) . . . . ? C22 P2 C5 C9 -163.4(4) . . . . ? Pt1 P2 C5 C9 71.7(5) . . . . ? C16 P2 C5 Fe10 -144.8(3) . . . . ? C22 P2 C5 Fe10 107.8(3) . . . . ? Pt1 P2 C5 Fe10 -17.1(3) . . . . ? C9 C5 C6 C7 -0.5(5) . . . . ? P2 C5 C6 C7 176.0(4) . . . . ? Fe10 C5 C6 C7 59.0(3) . . . . ? C9 C5 C6 Fe10 -59.6(3) . . . . ? P2 C5 C6 Fe10 116.9(4) . . . . ? C5 C6 C7 C8 1.2(6) . . . . ? Fe10 C6 C7 C8 59.7(4) . . . . ? C5 C6 C7 Fe10 -58.5(3) . . . . ? C6 C7 C8 C9 -1.4(6) . . . . ? Fe10 C7 C8 C9 57.9(4) . . . . ? C6 C7 C8 Fe10 -59.4(4) . . . . ? C7 C8 C9 C5 1.1(6) . . . . ? Fe10 C8 C9 C5 59.3(3) . . . . ? C7 C8 C9 Fe10 -58.2(4) . . . . ? C6 C5 C9 C8 -0.4(5) . . . . ? P2 C5 C9 C8 -176.7(4) . . . . ? Fe10 C5 C9 C8 -60.2(3) . . . . ? C6 C5 C9 Fe10 59.8(3) . . . . ? P2 C5 C9 Fe10 -116.5(4) . . . . ? C8 C9 Fe10 C14 -144.3(3) . . . . ? C5 C9 Fe10 C14 96.4(3) . . . . ? C8 C9 Fe10 C15 177.4(3) . . . . ? C5 C9 Fe10 C15 58.1(4) . . . . ? C8 C9 Fe10 C13 -99.6(3) . . . . ? C5 C9 Fe10 C13 141.1(3) . . . . ? C8 C9 Fe10 C5 119.3(4) . . . . ? C8 C9 Fe10 C6 80.5(3) . . . . ? C5 C9 Fe10 C6 -38.8(3) . . . . ? C8 C9 Fe10 C7 36.9(3) . . . . ? C5 C9 Fe10 C7 -82.4(3) . . . . ? C5 C9 Fe10 C8 -119.3(4) . . . . ? C8 C9 Fe10 C12 -62.3(4) . . . . ? C5 C9 Fe10 C12 178.3(3) . . . . ? C6 C5 Fe10 C14 142.2(3) . . . . ? C9 C5 Fe10 C14 -100.3(3) . . . . ? P2 C5 Fe10 C14 23.2(3) . . . . ? C6 C5 Fe10 C15 97.4(3) . . . . ? C9 C5 Fe10 C15 -145.0(3) . . . . ? P2 C5 Fe10 C15 -21.5(3) . . . . ? C6 C5 Fe10 C9 -117.6(4) . . . . ? P2 C5 Fe10 C9 123.5(4) . . . . ? C6 C5 Fe10 C13 179.7(3) . . . . ? C9 C5 Fe10 C13 -62.7(4) . . . . ? P2 C5 Fe10 C13 60.8(4) . . . . ? C9 C5 Fe10 C6 117.6(4) . . . . ? P2 C5 Fe10 C6 -118.9(4) . . . . ? C6 C5 Fe10 C7 -36.8(3) . . . . ? C9 C5 Fe10 C7 80.8(3) . . . . ? P2 C5 Fe10 C7 -155.7(3) . . . . ? C6 C5 Fe10 C8 -80.4(3) . . . . ? C9 C5 Fe10 C8 37.2(3) . . . . ? P2 C5 Fe10 C8 160.7(3) . . . . ? C6 C5 Fe10 C11 61.6(4) . . . . ? C9 C5 Fe10 C11 179.2(3) . . . . ? P2 C5 Fe10 C11 -57.4(4) . . . . ? C7 C6 Fe10 C14 179.4(3) . . . . ? C5 C6 Fe10 C14 -60.3(4) . . . . ? C7 C6 Fe10 C15 140.6(3) . . . . ? C5 C6 Fe10 C15 -99.0(3) . . . . ? C7 C6 Fe10 C9 -81.3(3) . . . . ? C5 C6 Fe10 C9 39.0(3) . . . . ? C7 C6 Fe10 C5 -120.3(4) . . . . ? C5 C6 Fe10 C7 120.3(4) . . . . ? C7 C6 Fe10 C8 -37.9(3) . . . . ? C5 C6 Fe10 C8 82.5(3) . . . . ? C7 C6 Fe10 C12 60.5(5) . . . . ? C5 C6 Fe10 C12 -179.1(3) . . . . ? C7 C6 Fe10 C11 96.9(3) . . . . ? C5 C6 Fe10 C11 -142.7(3) . . . . ? C6 C7 Fe10 C15 -61.4(4) . . . . ? C8 C7 Fe10 C15 179.7(3) . . . . ? C6 C7 Fe10 C9 82.2(3) . . . . ? C8 C7 Fe10 C9 -36.7(3) . . . . ? C6 C7 Fe10 C13 -179.6(3) . . . . ? C8 C7 Fe10 C13 61.5(4) . . . . ? C6 C7 Fe10 C5 37.6(3) . . . . ? C8 C7 Fe10 C5 -81.3(3) . . . . ? C8 C7 Fe10 C6 -118.9(4) . . . . ? C6 C7 Fe10 C8 118.9(4) . . . . ? C6 C7 Fe10 C12 -142.6(3) . . . . ? C8 C7 Fe10 C12 98.5(3) . . . . ? C6 C7 Fe10 C11 -99.9(3) . . . . ? C8 C7 Fe10 C11 141.2(3) . . . . ? C9 C8 Fe10 C14 58.2(4) . . . . ? C7 C8 Fe10 C14 178.9(3) . . . . ? C7 C8 Fe10 C9 120.7(4) . . . . ? C9 C8 Fe10 C13 97.3(3) . . . . ? C7 C8 Fe10 C13 -142.1(3) . . . . ? C9 C8 Fe10 C5 -38.3(3) . . . . ? C7 C8 Fe10 C5 82.4(3) . . . . ? C9 C8 Fe10 C6 -82.9(3) . . . . ? C7 C8 Fe10 C6 37.8(3) . . . . ? C9 C8 Fe10 C7 -120.7(4) . . . . ? C9 C8 Fe10 C12 140.8(3) . . . . ? C7 C8 Fe10 C12 -98.5(3) . . . . ? C9 C8 Fe10 C11 177.8(3) . . . . ? C7 C8 Fe10 C11 -61.5(4) . . . . ? C14 Fe10 C11 C12 82.0(3) . . . . ? C15 Fe10 C11 C12 121.1(4) . . . . ? C13 Fe10 C11 C12 37.2(3) . . . . ? C5 Fe10 C11 C12 178.3(3) . . . . ? C6 Fe10 C11 C12 -142.9(3) . . . . ? C7 Fe10 C11 C12 -99.2(3) . . . . ? C8 Fe10 C11 C12 -61.4(4) . . . . ? C14 Fe10 C11 C15 -39.1(3) . . . . ? C13 Fe10 C11 C15 -83.9(3) . . . . ? C5 Fe10 C11 C15 57.1(4) . . . . ? C6 Fe10 C11 C15 96.0(3) . . . . ? C7 Fe10 C11 C15 139.7(3) . . . . ? C8 Fe10 C11 C15 177.4(3) . . . . ? C12 Fe10 C11 C15 -121.1(4) . . . . ? C15 C11 C12 C13 -1.3(6) . . . . ? Fe10 C11 C12 C13 -58.5(4) . . . . ? C15 C11 C12 Fe10 57.1(4) . . . . ? C14 Fe10 C12 C11 -81.9(3) . . . . ? C15 Fe10 C12 C11 -36.9(3) . . . . ? C9 Fe10 C12 C11 179.1(3) . . . . ? C13 Fe10 C12 C11 -120.1(4) . . . . ? C6 Fe10 C12 C11 59.6(4) . . . . ? C7 Fe10 C12 C11 97.1(3) . . . . ? C8 Fe10 C12 C11 141.0(3) . . . . ? C14 Fe10 C12 C13 38.2(3) . . . . ? C15 Fe10 C12 C13 83.2(3) . . . . ? C9 Fe10 C12 C13 -60.8(4) . . . . ? C6 Fe10 C12 C13 179.7(3) . . . . ? C7 Fe10 C12 C13 -142.8(3) . . . . ? C8 Fe10 C12 C13 -98.9(3) . . . . ? C11 Fe10 C12 C13 120.1(4) . . . . ? C11 C12 C13 C14 0.9(6) . . . . ? Fe10 C12 C13 C14 -58.4(3) . . . . ? C11 C12 C13 Fe10 59.3(4) . . . . ? C14 Fe10 C13 C12 -119.4(4) . . . . ? C15 Fe10 C13 C12 -80.4(3) . . . . ? C9 Fe10 C13 C12 141.6(3) . . . . ? C5 Fe10 C13 C12 -179.2(3) . . . . ? C7 Fe10 C13 C12 60.0(5) . . . . ? C8 Fe10 C13 C12 98.1(3) . . . . ? C11 Fe10 C13 C12 -36.6(3) . . . . ? C15 Fe10 C13 C14 39.0(3) . . . . ? C9 Fe10 C13 C14 -99.0(3) . . . . ? C5 Fe10 C13 C14 -59.8(4) . . . . ? C7 Fe10 C13 C14 179.4(3) . . . . ? C8 Fe10 C13 C14 -142.5(3) . . . . ? C12 Fe10 C13 C14 119.4(4) . . . . ? C11 Fe10 C13 C14 82.8(3) . . . . ? C12 C13 C14 C15 -0.1(5) . . . . ? Fe10 C13 C14 C15 -60.1(3) . . . . ? C12 C13 C14 P3 178.9(4) . . . . ? Fe10 C13 C14 P3 118.9(4) . . . . ? C12 C13 C14 Fe10 60.0(3) . . . . ? C28 P3 C14 C13 -27.5(5) . . . . ? C34 P3 C14 C13 78.2(4) . . . . ? Pt1 P3 C14 C13 -149.4(4) . . . . ? C28 P3 C14 C15 151.4(4) . . . . ? C34 P3 C14 C15 -103.0(4) . . . . ? Pt1 P3 C14 C15 29.4(4) . . . . ? C28 P3 C14 Fe10 64.2(3) . . . . ? C34 P3 C14 Fe10 169.9(3) . . . . ? Pt1 P3 C14 Fe10 -57.8(3) . . . . ? C15 Fe10 C14 C13 -117.9(4) . . . . ? C9 Fe10 C14 C13 98.1(3) . . . . ? C5 Fe10 C14 C13 142.7(3) . . . . ? C6 Fe10 C14 C13 -179.6(3) . . . . ? C8 Fe10 C14 C13 61.9(4) . . . . ? C12 Fe10 C14 C13 -37.1(3) . . . . ? C11 Fe10 C14 C13 -79.7(3) . . . . ? C9 Fe10 C14 C15 -144.0(3) . . . . ? C13 Fe10 C14 C15 117.9(4) . . . . ? C5 Fe10 C14 C15 -99.4(3) . . . . ? C6 Fe10 C14 C15 -61.8(4) . . . . ? C8 Fe10 C14 C15 179.7(3) . . . . ? C12 Fe10 C14 C15 80.7(3) . . . . ? C11 Fe10 C14 C15 38.1(3) . . . . ? C15 Fe10 C14 P3 117.7(4) . . . . ? C9 Fe10 C14 P3 -26.3(3) . . . . ? C13 Fe10 C14 P3 -124.5(4) . . . . ? C5 Fe10 C14 P3 18.2(3) . . . . ? C6 Fe10 C14 P3 55.9(4) . . . . ? C8 Fe10 C14 P3 -62.6(4) . . . . ? C12 Fe10 C14 P3 -161.6(4) . . . . ? C11 Fe10 C14 P3 155.8(3) . . . . ? C12 C11 C15 C14 1.2(6) . . . . ? Fe10 C11 C15 C14 59.6(3) . . . . ? C12 C11 C15 Fe10 -58.3(4) . . . . ? C13 C14 C15 C11 -0.7(5) . . . . ? P3 C14 C15 C11 -179.7(3) . . . . ? Fe10 C14 C15 C11 -61.2(3) . . . . ? C13 C14 C15 Fe10 60.5(3) . . . . ? P3 C14 C15 Fe10 -118.6(3) . . . . ? C14 Fe10 C15 C11 117.9(4) . . . . ? C9 Fe10 C15 C11 177.9(3) . . . . ? C13 Fe10 C15 C11 79.2(3) . . . . ? C5 Fe10 C15 C11 -145.0(3) . . . . ? C6 Fe10 C15 C11 -100.6(3) . . . . ? C7 Fe10 C15 C11 -63.2(4) . . . . ? C12 Fe10 C15 C11 35.9(3) . . . . ? C9 Fe10 C15 C14 60.0(4) . . . . ? C13 Fe10 C15 C14 -38.7(3) . . . . ? C5 Fe10 C15 C14 97.1(3) . . . . ? C6 Fe10 C15 C14 141.4(3) . . . . ? C7 Fe10 C15 C14 178.9(3) . . . . ? C12 Fe10 C15 C14 -82.0(3) . . . . ? C11 Fe10 C15 C14 -117.9(4) . . . . ? C5 P2 C16 C21 -26.8(4) . . . . ? C22 P2 C16 C21 78.5(4) . . . . ? Pt1 P2 C16 C21 -161.6(3) . . . . ? C5 P2 C16 C17 158.0(4) . . . . ? C22 P2 C16 C17 -96.8(4) . . . . ? Pt1 P2 C16 C17 23.1(4) . . . . ? C21 C16 C17 C18 -1.0(7) . . . . ? P2 C16 C17 C18 174.3(4) . . . . ? C16 C17 C18 C19 0.0(7) . . . . ? C17 C18 C19 C20 0.3(8) . . . . ? C18 C19 C20 C21 0.3(8) . . . . ? C19 C20 C21 C16 -1.2(8) . . . . ? C17 C16 C21 C20 1.6(7) . . . . ? P2 C16 C21 C20 -173.7(4) . . . . ? C5 P2 C22 C23 -99.0(4) . . . . ? C16 P2 C22 C23 153.4(4) . . . . ? Pt1 P2 C22 C23 33.6(4) . . . . ? C5 P2 C22 C27 79.8(4) . . . . ? C16 P2 C22 C27 -27.8(4) . . . . ? Pt1 P2 C22 C27 -147.6(3) . . . . ? C27 C22 C23 C24 0.5(7) . . . . ? P2 C22 C23 C24 179.4(4) . . . . ? C22 C23 C24 C25 0.4(7) . . . . ? C23 C24 C25 C26 -0.6(8) . . . . ? C24 C25 C26 C27 0.0(7) . . . . ? C25 C26 C27 C22 1.0(7) . . . . ? C23 C22 C27 C26 -1.2(7) . . . . ? P2 C22 C27 C26 180.0(4) . . . . ? C14 P3 C28 C29 60.3(4) . . . . ? C34 P3 C28 C29 -45.6(4) . . . . ? Pt1 P3 C28 C29 -179.1(3) . . . . ? C14 P3 C28 C33 -121.4(4) . . . . ? C34 P3 C28 C33 132.7(4) . . . . ? Pt1 P3 C28 C33 -0.8(4) . . . . ? C33 C28 C29 C30 3.8(7) . . . . ? P3 C28 C29 C30 -177.9(4) . . . . ? C28 C29 C30 C31 -1.1(9) . . . . ? C29 C30 C31 C32 -2.2(9) . . . . ? C30 C31 C32 C33 2.7(9) . . . . ? C31 C32 C33 C28 0.0(8) . . . . ? C29 C28 C33 C32 -3.2(7) . . . . ? P3 C28 C33 C32 178.4(4) . . . . ? C14 P3 C34 C39 -150.0(4) . . . . ? C28 P3 C34 C39 -40.8(4) . . . . ? Pt1 P3 C34 C39 86.0(4) . . . . ? C14 P3 C34 C35 27.8(4) . . . . ? C28 P3 C34 C35 137.1(4) . . . . ? Pt1 P3 C34 C35 -96.2(4) . . . . ? C39 C34 C35 C36 3.0(7) . . . . ? P3 C34 C35 C36 -174.9(4) . . . . ? C34 C35 C36 C37 -2.1(8) . . . . ? C35 C36 C37 C38 0.3(9) . . . . ? C36 C37 C38 C39 0.5(9) . . . . ? C35 C34 C39 C38 -2.1(7) . . . . ? P3 C34 C39 C38 175.7(4) . . . . ? C37 C38 C39 C34 0.4(8) . . . . ? C47 P4 C40 N41 -179.0(3) . . . . ? C53 P4 C40 N41 -67.5(4) . . . . ? Pt1 P4 C40 N41 64.5(4) . . . . ? C47 P4 C40 C46 -4.7(5) . . . . ? C53 P4 C40 C46 106.8(4) . . . . ? Pt1 P4 C40 C46 -121.2(4) . . . . ? C46 C40 N41 C42 0.5(7) . . . . ? P4 C40 N41 C42 175.1(4) . . . . ? C40 N41 C42 C44 0.7(7) . . . . ? C40 N41 C42 C43 -177.5(4) . . . . ? N41 C42 C44 C45 -1.6(7) . . . . ? C43 C42 C44 C45 176.4(5) . . . . ? C42 C44 C45 C46 1.4(8) . . . . ? N41 C40 C46 C45 -0.8(7) . . . . ? P4 C40 C46 C45 -174.9(4) . . . . ? C44 C45 C46 C40 -0.1(7) . . . . ? C53 P4 C47 C52 16.9(5) . . . . ? C40 P4 C47 C52 122.0(4) . . . . ? Pt1 P4 C47 C52 -108.3(4) . . . . ? C53 P4 C47 C48 -172.9(4) . . . . ? C40 P4 C47 C48 -67.8(4) . . . . ? Pt1 P4 C47 C48 61.9(4) . . . . ? C52 C47 C48 C49 -0.3(7) . . . . ? P4 C47 C48 C49 -170.8(4) . . . . ? C47 C48 C49 C50 2.0(8) . . . . ? C48 C49 C50 C51 -1.9(8) . . . . ? C49 C50 C51 C52 0.0(8) . . . . ? C50 C51 C52 C47 1.7(8) . . . . ? C48 C47 C52 C51 -1.5(7) . . . . ? P4 C47 C52 C51 168.7(4) . . . . ? C47 P4 C53 C54 -108.5(4) . . . . ? C40 P4 C53 C54 142.9(4) . . . . ? Pt1 P4 C53 C54 7.5(5) . . . . ? C47 P4 C53 C58 72.8(4) . . . . ? C40 P4 C53 C58 -35.8(4) . . . . ? Pt1 P4 C53 C58 -171.2(3) . . . . ? C58 C53 C54 C55 0.3(7) . . . . ? P4 C53 C54 C55 -178.4(4) . . . . ? C53 C54 C55 C56 1.7(8) . . . . ? C54 C55 C56 C57 -1.9(8) . . . . ? C55 C56 C57 C58 0.1(8) . . . . ? C56 C57 C58 C53 2.0(7) . . . . ? C54 C53 C58 C57 -2.2(7) . . . . ? P4 C53 C58 C57 176.6(4) . . . . ? O64 S59 C66 F62 179.5(4) . . . . ? O65 S59 C66 F62 58.9(4) . . . . ? O63 S59 C66 F62 -61.0(4) . . . . ? O64 S59 C66 F61 -59.0(4) . . . . ? O65 S59 C66 F61 -179.6(4) . . . . ? O63 S59 C66 F61 60.5(4) . . . . ? O64 S59 C66 F60 59.8(4) . . . . ? O65 S59 C66 F60 -60.7(4) . . . . ? O63 S59 C66 F60 179.3(4) . . . . ? O71 S67 C74 F69 -51.6(5) . . . . ? O72 S67 C74 F69 -173.1(4) . . . . ? O73 S67 C74 F69 67.5(5) . . . . ? O71 S67 C74 F68 66.9(5) . . . . ? O72 S67 C74 F68 -54.6(5) . . . . ? O73 S67 C74 F68 -174.0(5) . . . . ? O71 S67 C74 F70 -170.9(4) . . . . ? O72 S67 C74 F70 67.6(5) . . . . ? O73 S67 C74 F70 -51.7(5) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.140 _refine_diff_density_min -0.800 _refine_diff_density_rms 0.158 # END of CIF