# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Juan Fornies' _publ_contact_author_email juan.fornies@unizar.es _publ_section_title ; Efficient and stereoselective syntheses of isomeric trifluoromethyl-platinum(IV) chlorides ; loop_ _publ_author_name J.Fornies B.Menjon # Attachment '- structures.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 819387' #TrackingRef '- structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76 H60 Cl2 F12 N2 O P4 Pt S' _chemical_formula_weight 1667.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.9437(5) _cell_length_b 13.5615(7) _cell_length_c 23.7495(8) _cell_angle_alpha 90.00 _cell_angle_beta 100.253(4) _cell_angle_gamma 90.00 _cell_volume 3468.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 12095 _cell_measurement_theta_min 4.1496 _cell_measurement_theta_max 28.8356 _exptl_crystal_description bloc _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.596 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1668 _exptl_absorpt_coefficient_mu 2.302 _exptl_absorpt_correction_T_min 0.4671 _exptl_absorpt_correction_T_max 0.7239 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_detector_area_resol_mean 16.0655 _diffrn_measurement_method 'w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31175 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_sigmaI/netI 0.0686 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 4.16 _diffrn_reflns_theta_max 28.91 _diffrn_orient_matrix_UB_11 -0.0302147079 _diffrn_orient_matrix_UB_12 0.0397550132 _diffrn_orient_matrix_UB_13 0.0112210865 _diffrn_orient_matrix_UB_21 -0.0529968237 _diffrn_orient_matrix_UB_22 -0.0069621504 _diffrn_orient_matrix_UB_23 -0.0217104285 _diffrn_orient_matrix_UB_31 -0.0251394530 _diffrn_orient_matrix_UB_32 -0.0331277760 _diffrn_orient_matrix_UB_33 0.0180216490 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -83.00 -51.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -77.0000 90.0000 32 #__ type_ start__ end____ width___ exp.time_ 2 omega 42.00 79.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 179.0000 30.0000 37 #__ type_ start__ end____ width___ exp.time_ 3 omega -40.00 35.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 -72.0000 -2.0000 75 #__ type_ start__ end____ width___ exp.time_ 4 omega 11.00 94.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 77.0000 120.0000 83 #__ type_ start__ end____ width___ exp.time_ 5 omega -52.00 54.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 37.0000 -180.0000 106 #__ type_ start__ end____ width___ exp.time_ 6 omega -11.00 45.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 77.0000 30.0000 56 #__ type_ start__ end____ width___ exp.time_ 7 omega -6.00 93.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 68.0000 -103.0000 99 ; _reflns_number_total 8259 _reflns_number_gt 5723 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8259 _refine_ls_number_parameters 469 _refine_ls_number_restraints 31 _refine_ls_R_factor_all 0.0764 _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.1234 _refine_ls_wR_factor_gt 0.1160 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.0000 0.5000 0.5000 0.02405(10) Uani 1 2 d S . . Cl1 Cl -0.0856(18) 0.5159(12) 0.3922(4) 0.0427(16) Uani 0.50 1 d P A 1 S S -0.0724(19) 0.5132(13) 0.4069(4) 0.0427(16) Uani 0.50 1 d PD A 2 Cl2 Cl 0.0777(3) 0.4618(2) 0.36562(10) 0.0314(6) Uani 0.50 1 d P A 2 O O -0.1760(10) 0.4727(8) 0.3856(5) 0.024(2) Uani 0.30 1 d PDU A 2 O' O -0.1375(14) 0.5839(12) 0.3901(6) 0.024(2) Uani 0.20 1 d PD A 2 C1 C 0.1648(5) 0.5736(3) 0.4903(2) 0.0372(14) Uani 1 1 d D A . F1 F 0.2084(5) 0.6377(3) 0.53484(17) 0.0940(18) Uani 1 1 d D . . F2 F 0.1520(3) 0.6375(3) 0.44690(15) 0.0723(14) Uani 1 1 d D . . F3 F 0.2661(3) 0.5191(3) 0.4900(2) 0.0678(12) Uani 1 1 d D . . C2 C 0.0812(4) 0.3617(3) 0.49087(19) 0.0328(13) Uani 1 1 d D A . F4 F 0.1209(7) 0.3620(5) 0.4382(2) 0.0388(9) Uani 0.40 1 d PD A 1 F5 F 0.0028(5) 0.2844(4) 0.4807(3) 0.0388(9) Uani 0.40 1 d PD A 1 F6 F 0.1837(6) 0.3327(5) 0.5260(3) 0.0388(9) Uani 0.40 1 d PD A 1 F4' F 0.0551(7) 0.3126(5) 0.4387(2) 0.0388(9) Uani 0.40 1 d PD A 2 F5' F 0.0475(6) 0.2909(4) 0.5252(3) 0.0388(9) Uani 0.40 1 d PD A 2 F6' F 0.2059(4) 0.3606(5) 0.5002(4) 0.0388(9) Uani 0.40 1 d PD A 2 F4" F 0.1925(8) 0.3480(10) 0.4711(6) 0.0388(9) Uani 0.20 1 d PD A 3 F5" F 0.0088(10) 0.2990(8) 0.4554(5) 0.0388(9) Uani 0.20 1 d PD A 3 F6" F 0.1086(15) 0.3155(8) 0.5416(3) 0.0388(9) Uani 0.20 1 d PD A 3 P1 P 0.45020(11) 0.54513(9) 0.21287(5) 0.0177(2) Uani 1 1 d . . . P2 P 0.21427(11) 0.55889(8) 0.12813(5) 0.0184(3) Uani 1 1 d . . . N1 N 0.3215(4) 0.5865(3) 0.17915(15) 0.0228(9) Uani 1 1 d . . . C3 C 0.4696(4) 0.4137(3) 0.20807(18) 0.0191(10) Uani 1 1 d . . . C4 C 0.5147(5) 0.3725(4) 0.1620(2) 0.0291(12) Uani 1 1 d . . . H4 H 0.5409 0.4143 0.1343 0.035 Uiso 1 1 calc R . . C5 C 0.5215(5) 0.2715(4) 0.1563(2) 0.0360(13) Uani 1 1 d . . . H5 H 0.5519 0.2438 0.1247 0.043 Uiso 1 1 calc R . . C6 C 0.4837(5) 0.2110(4) 0.1968(2) 0.0328(12) Uani 1 1 d . . . H6 H 0.4890 0.1414 0.1933 0.039 Uiso 1 1 calc R . . C7 C 0.4385(5) 0.2514(4) 0.2422(2) 0.0314(12) Uani 1 1 d . . . H7 H 0.4119 0.2093 0.2696 0.038 Uiso 1 1 calc R . . C8 C 0.4316(4) 0.3520(3) 0.24816(19) 0.0234(10) Uani 1 1 d . . . H8 H 0.4007 0.3792 0.2797 0.028 Uiso 1 1 calc R . . C9 C 0.4594(4) 0.5760(3) 0.28728(18) 0.0184(9) Uani 1 1 d . . . C10 C 0.3590(5) 0.6200(4) 0.3053(2) 0.0306(12) Uani 1 1 d . . . H10 H 0.2861 0.6348 0.2784 0.037 Uiso 1 1 calc R . . C11 C 0.3650(6) 0.6425(4) 0.3626(2) 0.0387(14) Uani 1 1 d . . . H11 H 0.2958 0.6720 0.3751 0.046 Uiso 1 1 calc R . . C12 C 0.4712(6) 0.6219(4) 0.4016(2) 0.0351(14) Uani 1 1 d . . . H12 H 0.4746 0.6373 0.4408 0.042 Uiso 1 1 calc R . . C13 C 0.5713(6) 0.5797(4) 0.3841(2) 0.0334(13) Uani 1 1 d . . . H13 H 0.6442 0.5662 0.4113 0.040 Uiso 1 1 calc R . . C14 C 0.5671(5) 0.5562(4) 0.32662(19) 0.0260(11) Uani 1 1 d . . . H14 H 0.6369 0.5270 0.3144 0.031 Uiso 1 1 calc R . . C15 C 0.5807(4) 0.6027(3) 0.18950(17) 0.0186(9) Uani 1 1 d . . . C16 C 0.5658(5) 0.6952(4) 0.16377(18) 0.0241(11) Uani 1 1 d . . . H16 H 0.4859 0.7248 0.1555 0.029 Uiso 1 1 calc R . . C17 C 0.6677(5) 0.7437(4) 0.1504(2) 0.0298(12) Uani 1 1 d . . . H17 H 0.6572 0.8069 0.1329 0.036 Uiso 1 1 calc R . . C18 C 0.7836(5) 0.7024(4) 0.1619(2) 0.0316(12) Uani 1 1 d . . . H18 H 0.8530 0.7370 0.1528 0.038 Uiso 1 1 calc R . . C19 C 0.7990(5) 0.6101(4) 0.1867(2) 0.0337(12) Uani 1 1 d . . . H19 H 0.8791 0.5807 0.1939 0.040 Uiso 1 1 calc R . . C20 C 0.6998(5) 0.5605(4) 0.2008(2) 0.0274(11) Uani 1 1 d . . . H20 H 0.7115 0.4975 0.2184 0.033 Uiso 1 1 calc R . . C21 C 0.1293(4) 0.6703(3) 0.10744(17) 0.0166(9) Uani 1 1 d . . . C22 C 0.0176(4) 0.6669(3) 0.06796(18) 0.0208(10) Uani 1 1 d . . . H22 H -0.0176 0.6050 0.0552 0.025 Uiso 1 1 calc R . . C23 C -0.0410(5) 0.7525(4) 0.0477(2) 0.0266(11) Uani 1 1 d . . . H23 H -0.1172 0.7497 0.0214 0.032 Uiso 1 1 calc R . . C24 C 0.0111(5) 0.8435(3) 0.06566(18) 0.0229(10) Uani 1 1 d . . . H24 H -0.0293 0.9028 0.0514 0.028 Uiso 1 1 calc R . . C25 C 0.1215(5) 0.8474(3) 0.10417(19) 0.0223(10) Uani 1 1 d . . . H25 H 0.1571 0.9093 0.1164 0.027 Uiso 1 1 calc R . . C26 C 0.1802(4) 0.7612(3) 0.12491(18) 0.0203(10) Uani 1 1 d . . . H26 H 0.2562 0.7642 0.1514 0.024 Uiso 1 1 calc R . . C27 C 0.2633(4) 0.5159(3) 0.0640(2) 0.0198(10) Uani 1 1 d . . . C28 C 0.2808(5) 0.4153(4) 0.0540(2) 0.0279(11) Uani 1 1 d . . . H28 H 0.2629 0.3671 0.0804 0.034 Uiso 1 1 calc R . . C29 C 0.3247(5) 0.3870(4) 0.0048(2) 0.0324(12) Uani 1 1 d . . . H29 H 0.3368 0.3190 -0.0022 0.039 Uiso 1 1 calc R . . C30 C 0.3507(5) 0.4558(4) -0.0336(2) 0.0330(12) Uani 1 1 d . . . H30 H 0.3802 0.4355 -0.0671 0.040 Uiso 1 1 calc R . . C31 C 0.3340(5) 0.5550(4) -0.0235(2) 0.0333(12) Uani 1 1 d . . . H31 H 0.3528 0.6029 -0.0499 0.040 Uiso 1 1 calc R . . C32 C 0.2902(4) 0.5842(3) 0.0244(2) 0.0248(11) Uani 1 1 d . . . H32 H 0.2780 0.6524 0.0307 0.030 Uiso 1 1 calc R . . C33 C 0.1075(5) 0.4687(4) 0.1490(2) 0.0320(13) Uani 1 1 d . . . C34 C 0.1079(6) 0.4547(5) 0.2067(3) 0.0439(15) Uani 1 1 d . . . H34 H 0.1659 0.4883 0.2346 0.053 Uiso 1 1 calc R . . C35 C 0.0202(7) 0.3892(6) 0.2231(4) 0.070(2) Uani 1 1 d . . . H35 H 0.0197 0.3778 0.2626 0.084 Uiso 1 1 calc R . . C36 C -0.0647(7) 0.3419(6) 0.1821(5) 0.083(3) Uani 1 1 d . . . H36 H -0.1244 0.2988 0.1934 0.099 Uiso 1 1 calc R . . C37 C -0.0634(6) 0.3567(4) 0.1255(4) 0.061(2) Uani 1 1 d . . . H37 H -0.1223 0.3233 0.0978 0.073 Uiso 1 1 calc R . . C38 C 0.0212(5) 0.4189(4) 0.1076(3) 0.0385(14) Uani 1 1 d . . . H38 H 0.0215 0.4281 0.0680 0.046 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 Pt 0.02790(16) 0.01259(12) 0.03629(16) -0.00777(12) 0.01828(11) -0.00739(12) Cl1 0.048(4) 0.0573(13) 0.026(5) 0.010(3) 0.016(4) 0.0248(17) S 0.048(4) 0.0573(13) 0.026(5) 0.010(3) 0.016(4) 0.0248(17) Cl2 0.0378(15) 0.0308(12) 0.0250(12) -0.0046(10) 0.0040(11) 0.0105(11) O 0.012(4) 0.032(4) 0.025(4) 0.000(3) -0.003(3) 0.003(3) O' 0.012(4) 0.032(4) 0.025(4) 0.000(3) -0.003(3) 0.003(3) C1 0.049(4) 0.014(2) 0.057(4) 0.005(2) 0.032(3) 0.003(2) F1 0.114(4) 0.094(4) 0.084(3) -0.029(3) 0.046(3) -0.085(3) F2 0.031(2) 0.125(4) 0.057(2) 0.053(2) -0.0033(17) -0.036(2) F3 0.027(2) 0.054(3) 0.118(4) -0.002(2) 0.001(2) -0.0006(17) C2 0.024(3) 0.023(3) 0.057(3) -0.017(2) 0.022(3) -0.008(2) F4 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) F5 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) F6 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) F4' 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) F5' 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) F6' 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) F4" 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) F5" 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) F6" 0.035(2) 0.0259(17) 0.049(2) -0.0189(17) -0.0098(17) 0.0088(14) P1 0.0183(6) 0.0204(6) 0.0151(5) 0.0016(5) 0.0045(5) 0.0054(5) P2 0.0165(6) 0.0161(6) 0.0228(6) 0.0031(5) 0.0041(5) 0.0037(5) N1 0.021(2) 0.024(2) 0.024(2) 0.0011(16) 0.0043(17) 0.0060(17) C3 0.016(2) 0.022(2) 0.020(2) -0.0036(18) 0.0038(18) 0.0084(19) C4 0.037(3) 0.030(3) 0.023(2) -0.007(2) 0.012(2) 0.005(2) C5 0.039(4) 0.035(3) 0.036(3) -0.013(2) 0.012(3) 0.001(3) C6 0.035(3) 0.022(2) 0.039(3) -0.010(2) -0.001(2) 0.003(2) C7 0.034(3) 0.026(3) 0.034(3) -0.005(2) 0.005(2) -0.006(2) C8 0.025(3) 0.023(2) 0.022(2) -0.0015(19) 0.005(2) -0.001(2) C9 0.024(3) 0.016(2) 0.016(2) 0.0015(17) 0.0074(18) 0.0012(19) C10 0.030(3) 0.040(3) 0.024(3) -0.004(2) 0.010(2) 0.006(2) C11 0.051(4) 0.040(3) 0.033(3) -0.008(2) 0.028(3) 0.002(3) C12 0.062(4) 0.028(3) 0.018(3) -0.004(2) 0.015(3) -0.012(3) C13 0.052(4) 0.028(3) 0.017(2) 0.000(2) -0.003(2) -0.008(3) C14 0.033(3) 0.024(3) 0.021(2) 0.001(2) 0.003(2) 0.003(2) C15 0.021(3) 0.024(2) 0.012(2) 0.0022(18) 0.0063(18) 0.0035(19) C16 0.028(3) 0.026(3) 0.018(2) 0.0011(19) 0.005(2) 0.004(2) C17 0.038(3) 0.027(3) 0.025(3) 0.003(2) 0.008(2) -0.004(2) C18 0.028(3) 0.042(3) 0.027(3) -0.001(2) 0.011(2) -0.010(2) C19 0.018(3) 0.040(3) 0.046(3) -0.002(3) 0.012(2) 0.002(2) C20 0.024(3) 0.029(3) 0.031(3) 0.002(2) 0.010(2) 0.005(2) C21 0.017(2) 0.018(2) 0.017(2) 0.0001(17) 0.0063(18) 0.0035(18) C22 0.018(3) 0.021(2) 0.023(2) -0.0044(19) 0.0007(19) 0.0027(19) C23 0.022(3) 0.030(3) 0.026(2) -0.002(2) -0.003(2) 0.005(2) C24 0.031(3) 0.019(2) 0.020(2) 0.0018(19) 0.006(2) 0.010(2) C25 0.026(3) 0.017(2) 0.023(2) -0.0015(19) 0.004(2) 0.003(2) C26 0.019(3) 0.022(2) 0.019(2) -0.0042(18) 0.0018(18) 0.0041(19) C27 0.016(2) 0.016(2) 0.026(2) -0.0024(17) 0.0004(18) 0.0019(17) C28 0.029(3) 0.019(2) 0.036(3) -0.001(2) 0.005(2) 0.001(2) C29 0.028(3) 0.022(3) 0.044(3) -0.015(2) 0.000(2) 0.007(2) C30 0.025(3) 0.042(3) 0.033(3) -0.014(3) 0.008(2) 0.007(3) C31 0.036(3) 0.032(3) 0.034(3) 0.004(2) 0.012(2) 0.006(3) C32 0.024(3) 0.020(2) 0.033(3) -0.003(2) 0.011(2) 0.002(2) C33 0.022(3) 0.022(2) 0.056(3) 0.017(2) 0.016(3) 0.010(2) C34 0.031(3) 0.050(4) 0.055(4) 0.031(3) 0.020(3) 0.020(3) C35 0.048(5) 0.072(5) 0.100(6) 0.061(5) 0.041(4) 0.025(4) C36 0.028(4) 0.050(4) 0.177(10) 0.052(6) 0.040(5) 0.013(3) C37 0.027(4) 0.025(3) 0.134(7) 0.026(4) 0.024(4) 0.003(3) C38 0.023(3) 0.019(3) 0.072(4) 0.006(3) 0.002(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 Pt C2 2.103(5) . ? Pt C2 2.103(5) 3_566 ? Pt C1 2.110(5) 3_566 ? Pt C1 2.110(5) . ? Pt S 2.220(10) 3_566 ? Pt S 2.220(10) . ? Pt Cl1 2.574(9) 3_566 ? Pt Cl1 2.574(9) . ? S O' 1.22(2) . ? S O 1.28(2) . ? S Cl2 2.17(2) . ? O O' 1.565(19) . ? C1 F2 1.333(5) . ? C1 F3 1.333(5) . ? C1 F1 1.387(5) . ? C2 F6 1.333(5) . ? C2 F6' 1.343(5) . ? C2 F6" 1.343(5) . ? C2 F5 1.349(5) . ? C2 F5" 1.351(5) . ? C2 F5' 1.353(5) . ? C2 F4' 1.390(5) . ? C2 F4" 1.393(5) . ? C2 F4 1.396(5) . ? P1 N1 1.593(4) . ? P1 C15 1.800(5) . ? P1 C3 1.801(5) . ? P1 C9 1.801(4) . ? P2 N1 1.575(4) . ? P2 C21 1.797(4) . ? P2 C27 1.800(5) . ? P2 C33 1.821(5) . ? C3 C8 1.387(6) . ? C3 C4 1.395(6) . ? C4 C5 1.379(7) . ? C4 H4 0.9500 . ? C5 C6 1.382(7) . ? C5 H5 0.9500 . ? C6 C7 1.378(7) . ? C6 H6 0.9500 . ? C7 C8 1.375(7) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C10 1.384(6) . ? C9 C14 1.393(6) . ? C10 C11 1.383(7) . ? C10 H10 0.9500 . ? C11 C12 1.379(8) . ? C11 H11 0.9500 . ? C12 C13 1.364(8) . ? C12 H12 0.9500 . ? C13 C14 1.395(6) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.393(6) . ? C15 C20 1.404(6) . ? C16 C17 1.379(7) . ? C16 H16 0.9500 . ? C17 C18 1.369(7) . ? C17 H17 0.9500 . ? C18 C19 1.381(7) . ? C18 H18 0.9500 . ? C19 C20 1.369(7) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.385(6) . ? C21 C22 1.403(6) . ? C22 C23 1.371(6) . ? C22 H22 0.9500 . ? C23 C24 1.394(7) . ? C23 H23 0.9500 . ? C24 C25 1.380(7) . ? C24 H24 0.9500 . ? C25 C26 1.382(6) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C32 1.388(6) . ? C27 C28 1.404(6) . ? C28 C29 1.394(7) . ? C28 H28 0.9500 . ? C29 C30 1.371(8) . ? C29 H29 0.9500 . ? C30 C31 1.384(8) . ? C30 H30 0.9500 . ? C31 C32 1.370(7) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C34 1.381(8) . ? C33 C38 1.409(8) . ? C34 C35 1.412(9) . ? C34 H34 0.9500 . ? C35 C36 1.380(11) . ? C35 H35 0.9500 . ? C36 C37 1.360(11) . ? C36 H36 0.9500 . ? C37 C38 1.375(8) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pt C2 180.000(1) . 3_566 ? C2 Pt C1 88.54(17) . 3_566 ? C2 Pt C1 91.46(17) 3_566 3_566 ? C2 Pt C1 91.46(17) . . ? C2 Pt C1 88.54(17) 3_566 . ? C1 Pt C1 180.0 3_566 . ? C2 Pt S 87.0(5) . 3_566 ? C2 Pt S 93.0(5) 3_566 3_566 ? C1 Pt S 90.7(5) 3_566 3_566 ? C1 Pt S 89.3(5) . 3_566 ? C2 Pt S 93.0(5) . . ? C2 Pt S 87.0(5) 3_566 . ? C1 Pt S 89.3(5) 3_566 . ? C1 Pt S 90.7(5) . . ? S Pt S 180.000(3) 3_566 . ? C2 Pt Cl1 86.7(4) . 3_566 ? C2 Pt Cl1 93.3(4) 3_566 3_566 ? C1 Pt Cl1 91.0(4) 3_566 3_566 ? C1 Pt Cl1 89.0(4) . 3_566 ? S Pt Cl1 0.5(10) 3_566 3_566 ? S Pt Cl1 179.5(10) . 3_566 ? C2 Pt Cl1 93.3(4) . . ? C2 Pt Cl1 86.7(4) 3_566 . ? C1 Pt Cl1 89.0(4) 3_566 . ? C1 Pt Cl1 91.0(4) . . ? S Pt Cl1 179.5(10) 3_566 . ? S Pt Cl1 0.5(10) . . ? Cl1 Pt Cl1 180.000(3) 3_566 . ? O' S O 77.5(14) . . ? O' S Cl2 123.4(12) . . ? O S Cl2 111.8(11) . . ? O' S Pt 118.3(12) . . ? O S Pt 119.5(10) . . ? Cl2 S Pt 105.0(8) . . ? S O O' 49.5(8) . . ? S O' O 53.0(9) . . ? F2 C1 F3 109.2(4) . . ? F2 C1 F1 99.1(4) . . ? F3 C1 F1 100.2(4) . . ? F2 C1 Pt 114.7(3) . . ? F3 C1 Pt 117.8(3) . . ? F1 C1 Pt 113.4(3) . . ? F6 C2 F6' 34.5(4) . . ? F6 C2 F6" 43.3(5) . . ? F6' C2 F6" 77.8(6) . . ? F6 C2 F5 108.7(5) . . ? F6' C2 F5 128.0(6) . . ? F6" C2 F5 80.3(6) . . ? F6 C2 F5" 122.7(8) . . ? F6' C2 F5" 124.2(6) . . ? F6" C2 F5" 106.2(5) . . ? F5 C2 F5" 27.7(5) . . ? F6 C2 F5' 72.7(5) . . ? F6' C2 F5' 105.7(5) . . ? F6" C2 F5' 33.9(6) . . ? F5 C2 F5' 47.4(3) . . ? F5" C2 F5' 74.7(6) . . ? F6 C2 F4' 115.6(5) . . ? F6' C2 F4' 100.6(4) . . ? F6" C2 F4' 123.5(7) . . ? F5 C2 F4' 56.2(5) . . ? F5" C2 F4' 30.4(6) . . ? F5' C2 F4' 99.3(4) . . ? F6 C2 F4" 58.8(6) . . ? F6' C2 F4" 29.6(6) . . ? F6" C2 F4" 99.8(5) . . ? F5 C2 F4" 113.7(7) . . ? F5" C2 F4" 99.0(5) . . ? F5' C2 F4" 117.1(7) . . ? F4' C2 F4" 71.9(6) . . ? F6 C2 F4 101.6(4) . . ? F6' C2 F4 71.3(5) . . ? F6" C2 F4 138.6(7) . . ? F5 C2 F4 97.5(4) . . ? F5" C2 F4 71.5(6) . . ? F5' C2 F4 134.7(5) . . ? F4' C2 F4 41.4(3) . . ? F4" C2 F4 43.0(5) . . ? F6 C2 Pt 121.5(4) . . ? F6' C2 Pt 115.4(4) . . ? F6" C2 Pt 110.8(6) . . ? F5 C2 Pt 116.4(4) . . ? F5" C2 Pt 114.5(6) . . ? F5' C2 Pt 113.9(4) . . ? F4' C2 Pt 119.7(4) . . ? F4" C2 Pt 124.4(6) . . ? F4 C2 Pt 107.1(4) . . ? N1 P1 C15 111.8(2) . . ? N1 P1 C3 114.9(2) . . ? C15 P1 C3 107.5(2) . . ? N1 P1 C9 107.5(2) . . ? C15 P1 C9 107.0(2) . . ? C3 P1 C9 107.8(2) . . ? N1 P2 C21 106.8(2) . . ? N1 P2 C27 115.8(2) . . ? C21 P2 C27 105.0(2) . . ? N1 P2 C33 112.1(2) . . ? C21 P2 C33 108.3(2) . . ? C27 P2 C33 108.4(2) . . ? P2 N1 P1 140.7(3) . . ? C8 C3 C4 119.2(4) . . ? C8 C3 P1 120.1(3) . . ? C4 C3 P1 120.6(4) . . ? C5 C4 C3 120.5(5) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 119.6(5) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C7 C6 C5 120.1(5) . . ? C7 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C8 C7 C6 120.6(5) . . ? C8 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C7 C8 C3 120.0(4) . . ? C7 C8 H8 120.0 . . ? C3 C8 H8 120.0 . . ? C10 C9 C14 119.9(4) . . ? C10 C9 P1 119.7(4) . . ? C14 C9 P1 120.4(3) . . ? C11 C10 C9 119.8(5) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C12 C11 C10 120.2(5) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C13 C12 C11 120.5(5) . . ? C13 C12 H12 119.8 . . ? C11 C12 H12 119.8 . . ? C12 C13 C14 120.3(5) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C9 C14 C13 119.3(5) . . ? C9 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? C16 C15 C20 118.9(4) . . ? C16 C15 P1 119.2(4) . . ? C20 C15 P1 121.7(4) . . ? C17 C16 C15 119.6(5) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C18 C17 C16 121.2(5) . . ? C18 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C17 C18 C19 119.7(5) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C20 C19 C18 120.5(5) . . ? C20 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C19 C20 C15 120.2(5) . . ? C19 C20 H20 119.9 . . ? C15 C20 H20 119.9 . . ? C26 C21 C22 119.1(4) . . ? C26 C21 P2 120.3(3) . . ? C22 C21 P2 120.1(3) . . ? C23 C22 C21 120.2(4) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C22 C23 C24 120.2(4) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C25 C24 C23 119.8(4) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C24 C25 C26 120.1(4) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C25 C26 C21 120.6(4) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? C32 C27 C28 118.8(4) . . ? C32 C27 P2 119.2(3) . . ? C28 C27 P2 121.9(4) . . ? C29 C28 C27 119.1(5) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C30 C29 C28 120.9(5) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? C29 C30 C31 119.8(5) . . ? C29 C30 H30 120.1 . . ? C31 C30 H30 120.1 . . ? C32 C31 C30 120.1(5) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C27 121.2(4) . . ? C31 C32 H32 119.4 . . ? C27 C32 H32 119.4 . . ? C34 C33 C38 120.7(5) . . ? C34 C33 P2 118.3(5) . . ? C38 C33 P2 120.9(4) . . ? C33 C34 C35 118.6(7) . . ? C33 C34 H34 120.7 . . ? C35 C34 H34 120.7 . . ? C36 C35 C34 120.1(7) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C37 C36 C35 120.3(7) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C36 C37 C38 121.5(7) . . ? C36 C37 H37 119.3 . . ? C38 C37 H37 119.3 . . ? C37 C38 C33 118.8(6) . . ? C37 C38 H38 120.6 . . ? C33 C38 H38 120.6 . . ? _diffrn_measured_fraction_theta_max 0.904 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.044 _refine_diff_density_min -1.722 _refine_diff_density_rms 0.132 #=== END data_5 _database_code_depnum_ccdc_archive 'CCDC 819388' #TrackingRef '- structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54.75 H47.50 Cl3 F9 O1.25 P2 Pt' _chemical_formula_weight 1259.81 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.7396(2) _cell_length_b 13.0013(2) _cell_length_c 40.0065(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.1520(10) _cell_angle_gamma 90.00 _cell_volume 10265.2(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 34983 _cell_measurement_theta_min 4.1431 _cell_measurement_theta_max 28.8605 _exptl_crystal_description needle _exptl_crystal_colour purple _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.630 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5008 _exptl_absorpt_coefficient_mu 3.025 _exptl_absorpt_correction_T_min 0.3430 _exptl_absorpt_correction_T_max 0.8393 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_detector_area_resol_mean 16.0655 _diffrn_measurement_method 'w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 116092 _diffrn_reflns_av_R_equivalents 0.0686 _diffrn_reflns_av_sigmaI/netI 0.0931 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 53 _diffrn_reflns_theta_min 4.16 _diffrn_reflns_theta_max 28.92 _diffrn_orient_matrix_UB_11 -0.0133670000 _diffrn_orient_matrix_UB_12 0.0013278000 _diffrn_orient_matrix_UB_13 0.0163144000 _diffrn_orient_matrix_UB_21 0.0333590000 _diffrn_orient_matrix_UB_22 0.0010376000 _diffrn_orient_matrix_UB_23 0.0069203000 _diffrn_orient_matrix_UB_31 -0.0003131000 _diffrn_orient_matrix_UB_32 0.0545441000 _diffrn_orient_matrix_UB_33 -0.0005301000 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -93.00 1.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -37.0000 -90.0000 94 #__ type_ start__ end____ width___ exp.time_ 2 omega -90.00 -3.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -37.0000 -180.0000 87 #__ type_ start__ end____ width___ exp.time_ 3 omega 1.00 27.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 -37.0000 -180.0000 26 #__ type_ start__ end____ width___ exp.time_ 4 omega 50.00 87.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 -138.0000 126.0000 37 #__ type_ start__ end____ width___ exp.time_ 5 omega -92.00 13.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -77.0000 90.0000 105 #__ type_ start__ end____ width___ exp.time_ 6 omega -102.00 -32.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 179.0000 60.0000 70 #__ type_ start__ end____ width___ exp.time_ 7 omega -102.00 -32.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 179.0000 -150.0000 70 #__ type_ start__ end____ width___ exp.time_ 8 omega -11.00 50.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 77.0000 30.0000 61 #__ type_ start__ end____ width___ exp.time_ 9 omega 34.00 102.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 179.0000 150.0000 68 ; _reflns_number_total 24566 _reflns_number_gt 16309 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24566 _refine_ls_number_parameters 1348 _refine_ls_number_restraints 71 _refine_ls_R_factor_all 0.0951 _refine_ls_R_factor_gt 0.0554 _refine_ls_wR_factor_ref 0.1209 _refine_ls_wR_factor_gt 0.1127 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.329677(11) 0.483173(17) 0.380883(5) 0.01682(6) Uani 1 1 d D . . Cl1 Cl 0.38372(7) 0.54675(10) 0.33168(3) 0.0187(3) Uani 1 1 d . A . Cl2 Cl 0.31091(12) 0.66333(16) 0.39588(5) 0.0180(4) Uani 0.80 1 d PD A 1 C2' C 0.2940(11) 0.6212(11) 0.3932(5) 0.041(13) Uani 0.20 1 d PDU A 2 F4' F 0.3494(10) 0.6766(13) 0.3936(4) 0.024(5) Uani 0.20 1 d PD A 2 F5' F 0.2464(12) 0.6569(16) 0.3741(5) 0.076(8) Uani 0.20 1 d PD A 2 F6' F 0.2748(9) 0.6155(12) 0.4253(4) 0.037(5) Uani 0.20 1 d PD A 2 Cl3 Cl 0.43931(13) 0.49711(18) 0.41009(6) 0.0274(5) Uani 0.70 1 d P A 1 C3' C 0.4106(10) 0.4725(13) 0.4090(4) 0.025(6) Uani 0.30 1 d PDU A 2 F7' F 0.4188(6) 0.5553(7) 0.4298(2) 0.0245(12) Uani 0.30 1 d PDU A 2 F8' F 0.4236(5) 0.3951(7) 0.4296(3) 0.0223(10) Uani 0.30 1 d PD A 2 F9' F 0.4709(5) 0.4708(7) 0.3913(3) 0.0237(10) Uani 0.30 1 d PD A 2 C1 C 0.2790(4) 0.4446(5) 0.42279(18) 0.0420(19) Uani 1 1 d D A . F1 F 0.2195(2) 0.4958(3) 0.42551(10) 0.0504(11) Uani 1 1 d D . . F2 F 0.2621(2) 0.3462(3) 0.42482(11) 0.0575(13) Uani 1 1 d D . . F3 F 0.3123(2) 0.4673(4) 0.45206(9) 0.0593(13) Uani 1 1 d D . . C2 C 0.3524(5) 0.3357(7) 0.3730(2) 0.025(2) Uani 0.80 1 d PDU A 1 F4 F 0.4010(3) 0.3226(3) 0.34869(11) 0.0280(12) Uani 0.80 1 d P A 1 F5 F 0.3749(2) 0.2814(3) 0.39824(10) 0.0282(10) Uani 0.80 1 d P A 1 F6 F 0.2995(2) 0.2793(3) 0.35958(11) 0.0316(11) Uani 0.80 1 d P A 1 Cl2' Cl 0.3623(6) 0.3112(5) 0.3593(2) 0.029(2) Uani 0.20 1 d PD A 2 C3 C 0.2436(5) 0.4822(7) 0.3539(2) 0.012(2) Uani 0.70 1 d PU A 1 F7 F 0.2513(3) 0.4379(4) 0.32216(13) 0.0245(12) Uani 0.70 1 d P A 1 F8 F 0.1946(2) 0.4158(3) 0.36741(11) 0.0223(10) Uani 0.70 1 d P A 1 F9 F 0.2109(2) 0.5678(3) 0.34894(11) 0.0237(10) Uani 0.70 1 d P A 1 Cl3' Cl 0.2321(4) 0.4546(6) 0.3418(3) 0.061(3) Uani 0.30 1 d PD A 2 Pt2 Pt 0.177456(11) 0.527200(17) 0.125806(5) 0.01937(7) Uani 1 1 d . . . Cl4 Cl 0.21534(7) 0.46460(11) 0.17973(3) 0.0229(3) Uani 1 1 d . . . Cl5 Cl 0.21042(8) 0.36209(12) 0.10383(4) 0.0319(4) Uani 1 1 d . . . Cl6 Cl 0.29217(9) 0.58851(12) 0.11714(4) 0.0346(4) Uani 1 1 d . . . F10 F 0.1715(3) 0.6773(3) 0.07397(10) 0.0732(17) Uani 1 1 d . . . F11 F 0.1813(3) 0.5250(3) 0.05414(11) 0.0728(16) Uani 1 1 d . . . F12 F 0.0884(3) 0.5770(4) 0.07067(12) 0.0740(16) Uani 1 1 d . . . F13 F 0.1067(3) 0.7183(4) 0.12956(14) 0.0843(18) Uani 1 1 d . . . F14 F 0.1981(3) 0.7180(4) 0.15871(15) 0.0885(17) Uani 1 1 d U . . F15 F 0.1103(2) 0.6424(3) 0.17575(11) 0.0548(12) Uani 1 1 d . . . F16 F 0.0333(2) 0.5328(3) 0.13415(12) 0.0619(13) Uani 1 1 d . . . F17 F 0.0771(2) 0.4011(4) 0.15593(11) 0.0572(13) Uani 1 1 d . . . F18 F 0.0620(2) 0.4052(3) 0.10472(11) 0.0512(11) Uani 1 1 d . . . C4 C 0.1515(4) 0.5830(5) 0.07942(18) 0.0413(19) Uani 1 1 d . . . C5 C 0.1495(4) 0.6592(6) 0.1481(2) 0.046(2) Uani 1 1 d . . . C6 C 0.0805(3) 0.4635(5) 0.13232(17) 0.0345(16) Uani 1 1 d U . . P1 P 0.57669(7) 0.54261(9) 0.23728(3) 0.0111(3) Uani 1 1 d . . . C7 C 0.6086(3) 0.4859(4) 0.19972(12) 0.0130(11) Uani 1 1 d . . . C8 C 0.6355(3) 0.5491(4) 0.17508(14) 0.0209(13) Uani 1 1 d . . . H8 H 0.6414 0.6206 0.1791 0.025 Uiso 1 1 calc R . . C9 C 0.6533(3) 0.5071(4) 0.14508(15) 0.0267(14) Uani 1 1 d . . . H9 H 0.6711 0.5501 0.1282 0.032 Uiso 1 1 calc R . . C10 C 0.6457(3) 0.4034(4) 0.13914(14) 0.0211(13) Uani 1 1 d . . . H10 H 0.6582 0.3752 0.1182 0.025 Uiso 1 1 calc R . . C11 C 0.6199(3) 0.3403(4) 0.16350(14) 0.0176(12) Uani 1 1 d . . . H11 H 0.6153 0.2685 0.1595 0.021 Uiso 1 1 calc R . . C12 C 0.6007(3) 0.3816(4) 0.19371(13) 0.0157(12) Uani 1 1 d . . . H12 H 0.5821 0.3385 0.2104 0.019 Uiso 1 1 calc R . . C13 C 0.5915(3) 0.4561(4) 0.27197(12) 0.0130(11) Uani 1 1 d . . . C14 C 0.5432(3) 0.4472(4) 0.29710(13) 0.0172(12) Uani 1 1 d . . . H14 H 0.5017 0.4840 0.2955 0.021 Uiso 1 1 calc R . . C15 C 0.5573(3) 0.3837(4) 0.32428(14) 0.0231(14) Uani 1 1 d . . . H15 H 0.5254 0.3777 0.3416 0.028 Uiso 1 1 calc R . . C16 C 0.6176(3) 0.3291(4) 0.32640(14) 0.0239(14) Uani 1 1 d . . . H16 H 0.6265 0.2851 0.3449 0.029 Uiso 1 1 calc R . . C17 C 0.6642(3) 0.3387(4) 0.30189(14) 0.0177(12) Uani 1 1 d . . . H17 H 0.7054 0.3013 0.3037 0.021 Uiso 1 1 calc R . . C18 C 0.6525(3) 0.4016(4) 0.27452(13) 0.0162(12) Uani 1 1 d . . . H18 H 0.6855 0.4078 0.2577 0.019 Uiso 1 1 calc R . . C19 C 0.4881(3) 0.5661(4) 0.23062(13) 0.0118(11) Uani 1 1 d . . . C20 C 0.4524(3) 0.6249(4) 0.25423(13) 0.0164(12) Uani 1 1 d . . . H20 H 0.4757 0.6545 0.2729 0.020 Uiso 1 1 calc R . . C21 C 0.3836(3) 0.6388(4) 0.25005(14) 0.0170(12) Uani 1 1 d . . . H21 H 0.3591 0.6761 0.2663 0.020 Uiso 1 1 calc R . . C22 C 0.3498(3) 0.5985(4) 0.22227(14) 0.0174(12) Uani 1 1 d . . . H22 H 0.3024 0.6095 0.2194 0.021 Uiso 1 1 calc R . . C23 C 0.3847(3) 0.5422(4) 0.19867(14) 0.0202(12) Uani 1 1 d . . . H23 H 0.3614 0.5150 0.1796 0.024 Uiso 1 1 calc R . . C24 C 0.4540(3) 0.5258(4) 0.20305(13) 0.0170(11) Uani 1 1 d . . . H24 H 0.4779 0.4867 0.1871 0.020 Uiso 1 1 calc R . . C25 C 0.6186(3) 0.6627(4) 0.24502(12) 0.0115(11) Uani 1 1 d . . . C26 C 0.5970(3) 0.7505(4) 0.22789(13) 0.0170(12) Uani 1 1 d . . . H26 H 0.5580 0.7476 0.2136 0.020 Uiso 1 1 calc R . . C27 C 0.6322(3) 0.8421(4) 0.23168(14) 0.0186(12) Uani 1 1 d . . . H27 H 0.6184 0.9013 0.2194 0.022 Uiso 1 1 calc R . . C28 C 0.6874(3) 0.8471(4) 0.25333(14) 0.0171(12) Uani 1 1 d . . . H28 H 0.7106 0.9104 0.2565 0.021 Uiso 1 1 calc R . . C29 C 0.7091(3) 0.7601(4) 0.27047(13) 0.0179(12) Uani 1 1 d . . . H29 H 0.7477 0.7636 0.2850 0.021 Uiso 1 1 calc R . . C30 C 0.6747(3) 0.6683(4) 0.26647(12) 0.0118(11) Uani 1 1 d U . . H30 H 0.6894 0.6089 0.2784 0.014 Uiso 1 1 calc R . . P2 P -0.13349(8) 0.51261(11) 0.45556(4) 0.0180(3) Uani 1 1 d . . . C31 C -0.1289(3) 0.4063(4) 0.48401(13) 0.0193(12) Uani 1 1 d . . . C32 C -0.0803(3) 0.3311(4) 0.48079(15) 0.0256(14) Uani 1 1 d . . . H32 H -0.0463 0.3374 0.4644 0.031 Uiso 1 1 calc R . . C33 C -0.0815(4) 0.2451(5) 0.50199(18) 0.0394(18) Uani 1 1 d . . . H33 H -0.0487 0.1923 0.4997 0.047 Uiso 1 1 calc R . . C34 C -0.1301(4) 0.2365(5) 0.52611(17) 0.0383(18) Uani 1 1 d . . . H34 H -0.1305 0.1781 0.5404 0.046 Uiso 1 1 calc R . . C35 C -0.1783(4) 0.3132(5) 0.52961(16) 0.0321(16) Uani 1 1 d . . . H35 H -0.2111 0.3079 0.5466 0.038 Uiso 1 1 calc R . . C36 C -0.1786(3) 0.3970(4) 0.50855(14) 0.0235(14) Uani 1 1 d . . . H36 H -0.2124 0.4486 0.5106 0.028 Uiso 1 1 calc R . . C37 C -0.0670(3) 0.4964(4) 0.42562(14) 0.0194(12) Uani 1 1 d . . . C38 C -0.0796(3) 0.4408(4) 0.39638(14) 0.0251(14) Uani 1 1 d . . . H38 H -0.1240 0.4171 0.3909 0.030 Uiso 1 1 calc R . . C39 C -0.0266(4) 0.4209(5) 0.37561(17) 0.0341(17) Uani 1 1 d . . . H39 H -0.0346 0.3838 0.3555 0.041 Uiso 1 1 calc R . . C40 C 0.0374(4) 0.4539(5) 0.38356(17) 0.0360(17) Uani 1 1 d . . . H40 H 0.0737 0.4374 0.3693 0.043 Uiso 1 1 calc R . . C41 C 0.0502(3) 0.5117(5) 0.41245(17) 0.0372(17) Uani 1 1 d . . . H41 H 0.0945 0.5365 0.4174 0.045 Uiso 1 1 calc R . . C42 C -0.0023(3) 0.5323(5) 0.43360(15) 0.0270(14) Uani 1 1 d . . . H42 H 0.0056 0.5707 0.4535 0.032 Uiso 1 1 calc R . . C43 C -0.1188(3) 0.6327(4) 0.47626(14) 0.0197(13) Uani 1 1 d . . . C44 C -0.1180(3) 0.6403(4) 0.51094(15) 0.0247(14) Uani 1 1 d . . . H44 H -0.1248 0.5808 0.5242 0.030 Uiso 1 1 calc R . . C45 C -0.1070(4) 0.7355(5) 0.52607(18) 0.0371(17) Uani 1 1 d . . . H45 H -0.1064 0.7415 0.5497 0.045 Uiso 1 1 calc R . . C46 C -0.0970(3) 0.8210(5) 0.50639(19) 0.0387(18) Uani 1 1 d . . . H46 H -0.0896 0.8858 0.5168 0.046 Uiso 1 1 calc R . . C47 C -0.0973(3) 0.8146(5) 0.47208(18) 0.0307(15) Uani 1 1 d . . . H47 H -0.0903 0.8745 0.4590 0.037 Uiso 1 1 calc R . . C48 C -0.1081(3) 0.7202(4) 0.45678(16) 0.0249(14) Uani 1 1 d . . . H48 H -0.1082 0.7150 0.4331 0.030 Uiso 1 1 calc R . . C49 C -0.2167(3) 0.5098(4) 0.43651(13) 0.0205(12) Uani 1 1 d . . . C50 C -0.2541(3) 0.5988(5) 0.43055(14) 0.0247(14) Uani 1 1 d . . . H50 H -0.2356 0.6639 0.4365 0.030 Uiso 1 1 calc R . . C51 C -0.3178(3) 0.5930(5) 0.41606(16) 0.0311(15) Uani 1 1 d . . . H51 H -0.3436 0.6538 0.4123 0.037 Uiso 1 1 calc R . . C52 C -0.3443(3) 0.4971(5) 0.40697(16) 0.0347(16) Uani 1 1 d . . . H52 H -0.3884 0.4927 0.3971 0.042 Uiso 1 1 calc R . . C53 C -0.3071(3) 0.4092(5) 0.41225(14) 0.0255(14) Uani 1 1 d . . . H53 H -0.3254 0.3445 0.4057 0.031 Uiso 1 1 calc R . . C54 C -0.2443(3) 0.4139(4) 0.42673(14) 0.0224(13) Uani 1 1 d . . . H54 H -0.2189 0.3527 0.4303 0.027 Uiso 1 1 calc R . . P3 P 0.46393(7) 0.39751(10) 0.06617(3) 0.0152(3) Uani 1 1 d . . . C55 C 0.4020(3) 0.3623(4) 0.03487(13) 0.0162(12) Uani 1 1 d . . . C56 C 0.4185(3) 0.3136(5) 0.00555(15) 0.0302(15) Uani 1 1 d . . . H56 H 0.4647 0.3033 0.0003 0.036 Uiso 1 1 calc R . . C57 C 0.3682(4) 0.2798(5) -0.01625(16) 0.0423(19) Uani 1 1 d . . . H57 H 0.3800 0.2450 -0.0362 0.051 Uiso 1 1 calc R . . C58 C 0.3011(3) 0.2959(5) -0.00938(15) 0.0315(16) Uani 1 1 d . . . H58 H 0.2668 0.2716 -0.0244 0.038 Uiso 1 1 calc R . . C59 C 0.2837(3) 0.3475(5) 0.01937(15) 0.0282(15) Uani 1 1 d . . . H59 H 0.2374 0.3605 0.0238 0.034 Uiso 1 1 calc R . . C60 C 0.3332(3) 0.3800(5) 0.04159(15) 0.0298(15) Uani 1 1 d . . . H60 H 0.3210 0.4145 0.0615 0.036 Uiso 1 1 calc R . . C61 C 0.5481(3) 0.3761(4) 0.05112(13) 0.0197(13) Uani 1 1 d . . . C62 C 0.5697(3) 0.2797(4) 0.04166(13) 0.0222(13) Uani 1 1 d . . . H62 H 0.5405 0.2222 0.0438 0.027 Uiso 1 1 calc R . . C63 C 0.6346(3) 0.2665(5) 0.02887(15) 0.0292(15) Uani 1 1 d . . . H63 H 0.6494 0.2002 0.0222 0.035 Uiso 1 1 calc R . . C64 C 0.6766(3) 0.3500(5) 0.02603(16) 0.0367(18) Uani 1 1 d . . . H64 H 0.7205 0.3409 0.0172 0.044 Uiso 1 1 calc R . . C65 C 0.6565(3) 0.4461(5) 0.03564(16) 0.0330(16) Uani 1 1 d . . . H65 H 0.6864 0.5028 0.0336 0.040 Uiso 1 1 calc R . . C66 C 0.5924(3) 0.4606(5) 0.04837(15) 0.0257(14) Uani 1 1 d . . . H66 H 0.5784 0.5271 0.0552 0.031 Uiso 1 1 calc R . . C67 C 0.4481(3) 0.3247(4) 0.10347(13) 0.0142(11) Uani 1 1 d . . . C68 C 0.3911(3) 0.3516(4) 0.12171(13) 0.0196(13) Uani 1 1 d . . . H68 H 0.3644 0.4094 0.1153 0.024 Uiso 1 1 calc R . . C69 C 0.3736(3) 0.2932(4) 0.14937(13) 0.0224(13) Uani 1 1 d . . . H69 H 0.3354 0.3118 0.1621 0.027 Uiso 1 1 calc R . . C70 C 0.4117(3) 0.2085(4) 0.15825(15) 0.0253(14) Uani 1 1 d . . . H70 H 0.3989 0.1679 0.1768 0.030 Uiso 1 1 calc R . . C71 C 0.4687(3) 0.1816(4) 0.14030(14) 0.0228(14) Uani 1 1 d . . . H71 H 0.4951 0.1237 0.1468 0.027 Uiso 1 1 calc R . . C72 C 0.4868(3) 0.2399(4) 0.11283(14) 0.0211(13) Uani 1 1 d . . . H72 H 0.5255 0.2218 0.1004 0.025 Uiso 1 1 calc R . . C73 C 0.4560(3) 0.5313(4) 0.07613(13) 0.0188(12) Uani 1 1 d . . . C74 C 0.4819(3) 0.5664(4) 0.10659(15) 0.0249(14) Uani 1 1 d . . . H74 H 0.4982 0.5187 0.1228 0.030 Uiso 1 1 calc R . . C75 C 0.4840(3) 0.6701(4) 0.11323(16) 0.0287(15) Uani 1 1 d . . . H75 H 0.5016 0.6944 0.1340 0.034 Uiso 1 1 calc R . . C76 C 0.4600(3) 0.7390(4) 0.08927(16) 0.0286(15) Uani 1 1 d . . . H76 H 0.4625 0.8108 0.0935 0.034 Uiso 1 1 calc R . . C77 C 0.4331(3) 0.7046(4) 0.06003(16) 0.0272(15) Uani 1 1 d . . . H77 H 0.4154 0.7526 0.0442 0.033 Uiso 1 1 calc R . . C78 C 0.4308(3) 0.6009(4) 0.05273(14) 0.0199(13) Uani 1 1 d . . . H78 H 0.4123 0.5776 0.0320 0.024 Uiso 1 1 calc R . . P4 P 0.10297(7) 0.97853(11) 0.24824(4) 0.0172(3) Uani 1 1 d . . . C79 C 0.1392(3) 1.0312(4) 0.21106(13) 0.0183(12) Uani 1 1 d . . . C80 C 0.1242(3) 1.1318(4) 0.20251(14) 0.0227(13) Uani 1 1 d . . . H80 H 0.0946 1.1712 0.2159 0.027 Uiso 1 1 calc R . . C81 C 0.1526(3) 1.1754(4) 0.17428(14) 0.0263(14) Uani 1 1 d . . . H81 H 0.1421 1.2443 0.1682 0.032 Uiso 1 1 calc R . . C82 C 0.1958(3) 1.1179(5) 0.15521(14) 0.0295(15) Uani 1 1 d . . . H82 H 0.2155 1.1478 0.1360 0.035 Uiso 1 1 calc R . . C83 C 0.2110(3) 1.0180(5) 0.16360(15) 0.0300(15) Uani 1 1 d . . . H83 H 0.2410 0.9794 0.1502 0.036 Uiso 1 1 calc R . . C84 C 0.1828(3) 0.9732(5) 0.19142(14) 0.0245(13) Uani 1 1 d . . . H84 H 0.1930 0.9039 0.1971 0.029 Uiso 1 1 calc R . . C85 C 0.1461(3) 0.8616(4) 0.25997(14) 0.0191(12) Uani 1 1 d . . . C86 C 0.1320(3) 0.7730(4) 0.24135(15) 0.0260(14) Uani 1 1 d . . . H86 H 0.0997 0.7752 0.2234 0.031 Uiso 1 1 calc R . . C87 C 0.1651(3) 0.6824(4) 0.24910(16) 0.0299(15) Uani 1 1 d . . . H87 H 0.1575 0.6231 0.2357 0.036 Uiso 1 1 calc R . . C88 C 0.2093(3) 0.6773(5) 0.27628(15) 0.0288(15) Uani 1 1 d . . . H88 H 0.2306 0.6141 0.2821 0.035 Uiso 1 1 calc R . . C89 C 0.2222(3) 0.7643(5) 0.29472(16) 0.0287(15) Uani 1 1 d . . . H89 H 0.2527 0.7606 0.3133 0.034 Uiso 1 1 calc R . . C90 C 0.1919(3) 0.8570(5) 0.28692(15) 0.0234(13) Uani 1 1 d . . . H90 H 0.2020 0.9168 0.2997 0.028 Uiso 1 1 calc R . . C91 C 0.1123(3) 1.0745(4) 0.28044(14) 0.0200(13) Uani 1 1 d . . . C92 C 0.0587(3) 1.1031(4) 0.30012(16) 0.0279(15) Uani 1 1 d . . . H92 H 0.0156 1.0718 0.2970 0.033 Uiso 1 1 calc R . . C93 C 0.0685(4) 1.1773(5) 0.32418(17) 0.0380(18) Uani 1 1 d . . . H93 H 0.0317 1.1984 0.3375 0.046 Uiso 1 1 calc R . . C94 C 0.1320(4) 1.2216(5) 0.32903(16) 0.0348(17) Uani 1 1 d . . . H94 H 0.1386 1.2717 0.3461 0.042 Uiso 1 1 calc R . . C95 C 0.1851(4) 1.1938(4) 0.30947(15) 0.0301(15) Uani 1 1 d . . . H95 H 0.2282 1.2251 0.3128 0.036 Uiso 1 1 calc R . . C96 C 0.1758(3) 1.1201(4) 0.28493(14) 0.0244(14) Uani 1 1 d . . . H96 H 0.2124 1.1006 0.2712 0.029 Uiso 1 1 calc R . . C97 C 0.0146(3) 0.9508(4) 0.24125(14) 0.0172(12) Uani 1 1 d . . . C98 C -0.0175(3) 0.9819(5) 0.21162(14) 0.0249(13) Uani 1 1 d . . . H98 H 0.0071 1.0145 0.1944 0.030 Uiso 1 1 calc R . . C99 C -0.0872(3) 0.9637(5) 0.20788(15) 0.0315(15) Uani 1 1 d . . . H99 H -0.1103 0.9839 0.1879 0.038 Uiso 1 1 calc R . . C100 C -0.1223(3) 0.9168(4) 0.23297(14) 0.0223(13) Uani 1 1 d . . . H10A H -0.1694 0.9040 0.2301 0.027 Uiso 1 1 calc R . . C101 C -0.0895(3) 0.8882(4) 0.26232(14) 0.0202(13) Uani 1 1 d . . . H10B H -0.1145 0.8582 0.2799 0.024 Uiso 1 1 calc R . . C102 C -0.0211(3) 0.9030(4) 0.26627(14) 0.0189(12) Uani 1 1 d . . . H10C H 0.0018 0.8804 0.2861 0.023 Uiso 1 1 calc R . . O1 O 0.0864(3) 0.8853(5) 0.33996(15) 0.0723(18) Uani 1 1 d . . . C103 C 0.0852(5) 0.7996(7) 0.3535(2) 0.068(3) Uani 1 1 d . . . C104 C 0.1234(6) 0.7824(7) 0.3841(2) 0.094(3) Uani 1 1 d . . . H10D H 0.1439 0.8472 0.3916 0.141 Uiso 1 1 calc R . . H10E H 0.1590 0.7316 0.3801 0.141 Uiso 1 1 calc R . . H10F H 0.0931 0.7566 0.4013 0.141 Uiso 1 1 calc R . . C105 C 0.0498(6) 0.7131(7) 0.3389(3) 0.094(3) Uani 1 1 d . . . H10G H 0.0245 0.7355 0.3189 0.141 Uiso 1 1 calc R . . H10H H 0.0184 0.6848 0.3552 0.141 Uiso 1 1 calc R . . H10I H 0.0826 0.6601 0.3328 0.141 Uiso 1 1 calc R . . O2 O -0.1750(4) -0.0005(5) 0.55258(17) 0.080(2) Uani 1 1 d . . . C106 C -0.1595(5) -0.0517(7) 0.5778(2) 0.061(2) Uani 1 1 d . . . C107 C -0.2090(5) -0.1116(9) 0.5943(3) 0.099(3) Uani 1 1 d . . . H10J H -0.2532 -0.1022 0.5832 0.149 Uiso 1 1 calc R . . H10K H -0.2116 -0.0895 0.6177 0.149 Uiso 1 1 calc R . . H10L H -0.1962 -0.1844 0.5935 0.149 Uiso 1 1 calc R . . C108 C -0.0870(5) -0.0545(9) 0.5901(3) 0.099(3) Uani 1 1 d . . . H10M H -0.0598 -0.0075 0.5767 0.149 Uiso 1 1 calc R . . H10N H -0.0693 -0.1246 0.5880 0.149 Uiso 1 1 calc R . . H10O H -0.0848 -0.0333 0.6136 0.149 Uiso 1 1 calc R . . O3 O 0.5255(6) 0.1178(7) -0.0069(3) 0.051(3) Uani 0.50 1 d P . . C110 C 0.5745(8) -0.0442(11) -0.0182(4) 0.046(4) Uani 0.50 1 d PD . . C109 C 0.5282(4) 0.0232(7) -0.0062(2) 0.086(4) 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 0.01350(12) 0.02328(12) 0.01379(11) 0.00458(9) 0.00327(8) 0.00445(9) Cl1 0.0210(8) 0.0200(7) 0.0154(7) -0.0018(5) 0.0052(5) -0.0049(5) Cl2 0.0216(12) 0.0159(11) 0.0167(9) -0.0033(7) 0.0048(10) -0.0026(10) C2' 0.042(13) 0.041(13) 0.041(13) 0.000(5) -0.001(5) 0.000(5) F4' 0.036(13) 0.013(9) 0.022(10) -0.001(7) -0.011(10) -0.002(10) F5' 0.10(2) 0.057(14) 0.069(17) -0.012(12) -0.014(14) 0.066(14) F6' 0.038(13) 0.025(9) 0.049(12) -0.013(8) 0.021(10) 0.006(8) Cl3 0.0209(13) 0.0325(13) 0.0286(13) -0.0028(9) -0.0084(10) 0.0010(11) C3' 0.028(7) 0.024(7) 0.022(7) 0.004(5) -0.001(5) -0.001(5) F7' 0.033(3) 0.025(2) 0.014(2) -0.0141(19) -0.013(2) 0.006(2) F8' 0.007(2) 0.028(2) 0.032(3) 0.0062(19) 0.0000(19) -0.0075(18) F9' 0.019(3) 0.022(2) 0.030(3) 0.0000(19) -0.0136(19) 0.0092(19) C1 0.029(4) 0.049(4) 0.049(5) 0.014(4) 0.021(4) 0.020(3) F1 0.039(3) 0.074(3) 0.039(2) 0.023(2) 0.018(2) 0.018(2) F2 0.047(3) 0.060(3) 0.066(3) 0.038(2) 0.025(2) 0.001(2) F3 0.062(3) 0.104(4) 0.012(2) 0.011(2) 0.0058(19) 0.029(3) C2 0.022(4) 0.032(4) 0.022(4) 0.002(3) 0.011(3) 0.001(3) F4 0.034(3) 0.027(2) 0.024(3) -0.0019(19) 0.018(2) 0.017(2) F5 0.032(3) 0.026(2) 0.027(2) 0.0087(18) 0.000(2) 0.0087(19) F6 0.027(3) 0.015(2) 0.052(3) -0.0077(19) -0.011(2) -0.0001(19) Cl2' 0.029(6) 0.032(5) 0.026(6) 0.007(4) -0.008(5) 0.010(5) C3 0.016(4) 0.010(4) 0.012(4) -0.007(3) 0.007(3) -0.009(3) F7 0.033(3) 0.025(2) 0.014(2) -0.0141(19) -0.013(2) 0.006(2) F8 0.007(2) 0.028(2) 0.032(3) 0.0062(19) 0.0000(19) -0.0075(18) F9 0.019(3) 0.022(2) 0.030(3) 0.0000(19) -0.0136(19) 0.0092(19) Cl3' 0.050(6) 0.031(5) 0.101(9) 0.015(5) -0.036(6) -0.020(4) Pt2 0.01922(13) 0.02192(12) 0.01680(12) 0.00188(9) -0.00337(9) 0.00003(10) Cl4 0.0171(8) 0.0313(8) 0.0201(7) 0.0071(6) -0.0041(6) -0.0035(6) Cl5 0.0272(10) 0.0361(9) 0.0329(9) -0.0147(7) 0.0118(7) -0.0090(7) Cl6 0.0319(10) 0.0305(8) 0.0415(10) 0.0019(7) 0.0068(8) -0.0065(7) F10 0.137(5) 0.032(2) 0.049(3) 0.023(2) -0.044(3) -0.038(3) F11 0.124(5) 0.061(3) 0.033(3) 0.004(2) 0.004(3) -0.015(3) F12 0.055(3) 0.101(4) 0.064(3) 0.051(3) -0.039(3) -0.031(3) F13 0.076(4) 0.055(3) 0.123(5) 0.025(3) 0.014(3) 0.041(3) F14 0.060(3) 0.062(3) 0.143(4) -0.068(3) 0.011(3) -0.013(2) F15 0.040(3) 0.075(3) 0.049(3) -0.027(2) -0.002(2) 0.012(2) F16 0.036(3) 0.064(3) 0.086(4) -0.036(3) -0.008(2) 0.015(2) F17 0.028(3) 0.096(4) 0.048(3) 0.002(2) 0.005(2) -0.026(2) F18 0.042(3) 0.056(3) 0.055(3) -0.011(2) -0.006(2) -0.011(2) C4 0.060(6) 0.029(4) 0.035(4) 0.005(3) -0.003(4) -0.009(4) C5 0.048(5) 0.041(4) 0.048(5) -0.001(4) -0.009(4) 0.015(4) C6 0.030(3) 0.036(3) 0.036(3) 0.004(3) -0.022(3) 0.011(3) P1 0.0091(7) 0.0110(6) 0.0132(7) 0.0004(5) -0.0006(5) -0.0002(5) C7 0.011(3) 0.016(3) 0.012(3) 0.002(2) -0.002(2) 0.003(2) C8 0.025(4) 0.016(3) 0.022(3) -0.002(2) 0.000(3) 0.001(2) C9 0.037(4) 0.022(3) 0.022(3) 0.004(2) 0.007(3) 0.000(3) C10 0.024(4) 0.024(3) 0.015(3) -0.004(2) 0.003(2) 0.008(3) C11 0.012(3) 0.015(3) 0.026(3) -0.003(2) -0.003(2) 0.005(2) C12 0.016(3) 0.015(3) 0.015(3) 0.000(2) 0.000(2) 0.001(2) C13 0.013(3) 0.011(3) 0.015(3) -0.0012(19) -0.004(2) -0.003(2) C14 0.015(3) 0.015(3) 0.022(3) -0.001(2) 0.002(2) -0.003(2) C15 0.028(4) 0.028(3) 0.013(3) 0.006(2) 0.006(3) -0.005(3) C16 0.035(4) 0.017(3) 0.020(3) 0.006(2) -0.011(3) -0.002(3) C17 0.016(3) 0.014(3) 0.023(3) 0.003(2) -0.009(2) -0.002(2) C18 0.016(3) 0.014(3) 0.018(3) 0.001(2) -0.001(2) -0.001(2) C19 0.009(3) 0.009(2) 0.017(3) 0.004(2) -0.001(2) 0.000(2) C20 0.019(3) 0.013(3) 0.017(3) 0.003(2) -0.003(2) 0.001(2) C21 0.013(3) 0.015(3) 0.024(3) 0.001(2) 0.005(2) 0.006(2) C22 0.009(3) 0.018(3) 0.025(3) 0.003(2) -0.002(2) 0.004(2) C23 0.016(3) 0.021(3) 0.024(3) 0.001(2) -0.003(2) -0.002(2) C24 0.016(3) 0.015(3) 0.019(3) 0.000(2) 0.001(2) 0.001(2) C25 0.009(3) 0.013(3) 0.013(3) 0.002(2) 0.005(2) 0.000(2) C26 0.015(3) 0.019(3) 0.017(3) -0.003(2) -0.004(2) 0.001(2) C27 0.021(3) 0.013(3) 0.022(3) 0.004(2) 0.000(2) 0.000(2) C28 0.013(3) 0.014(3) 0.024(3) -0.005(2) 0.006(2) -0.005(2) C29 0.014(3) 0.023(3) 0.016(3) -0.003(2) -0.004(2) 0.002(2) C30 0.006(2) 0.016(2) 0.013(2) 0.0015(19) 0.003(2) -0.0012(19) P2 0.0131(8) 0.0239(8) 0.0171(7) 0.0007(6) 0.0011(6) 0.0018(6) C31 0.016(3) 0.028(3) 0.015(3) 0.000(2) -0.003(2) -0.004(2) C32 0.018(4) 0.031(3) 0.027(3) -0.001(3) 0.000(3) 0.002(3) C33 0.034(5) 0.034(4) 0.049(5) 0.001(3) -0.015(4) 0.012(3) C34 0.047(5) 0.034(4) 0.033(4) 0.014(3) -0.007(3) -0.009(3) C35 0.036(4) 0.036(4) 0.024(4) 0.004(3) -0.005(3) -0.013(3) C36 0.026(4) 0.026(3) 0.018(3) -0.003(2) 0.002(3) -0.006(3) C37 0.017(3) 0.022(3) 0.019(3) 0.005(2) 0.002(2) 0.004(2) C38 0.027(4) 0.026(3) 0.022(3) 0.001(2) 0.005(3) 0.002(3) C39 0.041(5) 0.026(3) 0.035(4) -0.002(3) 0.020(3) -0.003(3) C40 0.029(4) 0.039(4) 0.040(4) 0.005(3) 0.023(3) 0.010(3) C41 0.018(4) 0.055(4) 0.038(4) 0.015(3) 0.006(3) 0.004(3) C42 0.011(3) 0.046(4) 0.024(3) 0.002(3) 0.000(2) 0.004(3) C43 0.010(3) 0.023(3) 0.027(3) 0.000(2) 0.002(2) 0.004(2) C44 0.021(4) 0.023(3) 0.030(4) 0.001(3) 0.007(3) 0.001(3) C45 0.037(5) 0.038(4) 0.036(4) -0.011(3) -0.001(3) -0.005(3) C46 0.030(4) 0.027(4) 0.059(5) -0.011(3) 0.004(4) -0.003(3) C47 0.018(4) 0.022(3) 0.052(5) 0.004(3) -0.002(3) 0.001(3) C48 0.011(3) 0.034(3) 0.030(4) 0.003(3) -0.003(3) 0.004(3) C49 0.017(3) 0.030(3) 0.015(3) 0.001(2) 0.004(2) 0.004(3) C50 0.020(4) 0.031(3) 0.023(3) 0.003(3) 0.003(3) 0.000(3) C51 0.019(4) 0.039(4) 0.036(4) 0.008(3) 0.000(3) 0.004(3) C52 0.020(4) 0.052(4) 0.032(4) 0.005(3) -0.001(3) -0.002(3) C53 0.020(4) 0.036(4) 0.020(3) 0.003(3) 0.000(3) -0.007(3) C54 0.018(3) 0.028(3) 0.021(3) 0.000(2) 0.002(3) 0.000(3) P3 0.0139(8) 0.0195(7) 0.0124(7) 0.0000(5) 0.0003(6) -0.0034(6) C55 0.021(3) 0.015(3) 0.013(3) 0.000(2) -0.003(2) -0.004(2) C56 0.025(4) 0.041(4) 0.024(3) -0.009(3) -0.003(3) 0.013(3) C57 0.050(5) 0.049(4) 0.027(4) -0.025(3) -0.017(3) 0.020(4) C58 0.033(4) 0.033(4) 0.028(4) -0.006(3) -0.015(3) -0.001(3) C59 0.018(4) 0.041(4) 0.026(4) 0.005(3) 0.000(3) -0.013(3) C60 0.028(4) 0.045(4) 0.017(3) -0.007(3) 0.002(3) -0.012(3) C61 0.015(3) 0.029(3) 0.015(3) 0.006(2) 0.000(2) -0.001(2) C62 0.019(3) 0.030(3) 0.018(3) 0.007(2) 0.003(3) 0.004(3) C63 0.020(4) 0.045(4) 0.022(3) 0.010(3) 0.000(3) 0.010(3) C64 0.015(4) 0.061(5) 0.034(4) 0.026(3) 0.007(3) 0.011(3) C65 0.020(4) 0.044(4) 0.035(4) 0.020(3) 0.000(3) -0.008(3) C66 0.019(3) 0.033(4) 0.025(3) 0.008(3) -0.004(3) -0.007(3) C67 0.010(3) 0.020(3) 0.013(3) 0.001(2) 0.002(2) -0.002(2) C68 0.023(4) 0.020(3) 0.016(3) 0.001(2) 0.002(2) 0.007(2) C69 0.023(4) 0.031(3) 0.014(3) 0.005(2) 0.010(2) 0.009(3) C70 0.024(4) 0.031(3) 0.021(3) 0.009(3) 0.001(3) -0.001(3) C71 0.024(4) 0.024(3) 0.020(3) 0.008(2) 0.005(3) 0.011(3) C72 0.015(3) 0.032(3) 0.017(3) 0.002(2) 0.004(2) -0.001(3) C73 0.017(3) 0.023(3) 0.016(3) 0.003(2) 0.007(2) -0.006(2) C74 0.025(4) 0.025(3) 0.024(3) -0.001(3) -0.004(3) -0.001(3) C75 0.031(4) 0.027(3) 0.028(4) -0.012(3) -0.002(3) -0.006(3) C76 0.033(4) 0.020(3) 0.034(4) -0.010(3) 0.014(3) -0.005(3) C77 0.025(4) 0.025(3) 0.031(4) 0.005(3) 0.010(3) 0.007(3) C78 0.016(3) 0.024(3) 0.020(3) -0.001(2) 0.003(2) 0.001(2) P4 0.0126(8) 0.0187(7) 0.0203(7) -0.0036(6) 0.0038(6) -0.0034(6) C79 0.013(3) 0.026(3) 0.016(3) -0.004(2) 0.004(2) -0.007(2) C80 0.022(4) 0.022(3) 0.024(3) -0.006(2) 0.009(3) -0.006(3) C81 0.033(4) 0.025(3) 0.021(3) 0.001(2) 0.003(3) -0.010(3) C82 0.024(4) 0.050(4) 0.015(3) 0.002(3) 0.002(3) -0.016(3) C83 0.024(4) 0.045(4) 0.022(3) -0.004(3) 0.008(3) 0.006(3) C84 0.020(3) 0.032(3) 0.022(3) -0.002(3) 0.003(2) 0.004(3) C85 0.010(3) 0.022(3) 0.025(3) 0.001(2) 0.008(2) 0.003(2) C86 0.023(4) 0.029(3) 0.026(3) -0.002(3) -0.001(3) 0.004(3) C87 0.033(4) 0.024(3) 0.033(4) -0.004(3) 0.004(3) 0.005(3) C88 0.026(4) 0.029(3) 0.031(4) 0.006(3) 0.005(3) 0.007(3) C89 0.016(4) 0.040(4) 0.030(4) 0.011(3) 0.002(3) 0.002(3) C90 0.012(3) 0.031(3) 0.027(3) -0.001(3) 0.004(3) -0.009(3) C91 0.019(3) 0.016(3) 0.025(3) -0.005(2) 0.004(3) -0.002(2) C92 0.025(4) 0.023(3) 0.036(4) -0.004(3) 0.014(3) -0.003(3) C93 0.048(5) 0.032(4) 0.034(4) -0.015(3) 0.015(3) -0.002(3) C94 0.053(5) 0.023(3) 0.028(4) -0.005(3) 0.006(3) -0.011(3) C95 0.037(4) 0.024(3) 0.029(4) -0.001(3) 0.000(3) -0.014(3) C96 0.025(4) 0.024(3) 0.024(3) -0.002(2) 0.004(3) -0.005(3) C97 0.013(3) 0.016(3) 0.024(3) -0.008(2) 0.004(2) -0.001(2) C98 0.020(3) 0.036(3) 0.019(3) 0.001(3) 0.001(2) -0.011(3) C99 0.022(4) 0.052(4) 0.020(3) 0.006(3) -0.004(3) -0.005(3) C100 0.011(3) 0.029(3) 0.027(3) -0.005(3) 0.002(3) -0.005(2) C101 0.019(3) 0.017(3) 0.025(3) 0.000(2) 0.006(3) -0.001(2) C102 0.021(3) 0.016(3) 0.020(3) 0.004(2) 0.002(2) 0.001(2) O1 0.077(5) 0.067(4) 0.074(5) 0.006(3) 0.019(4) 0.017(3) C103 0.089(8) 0.068(6) 0.047(5) 0.019(5) 0.007(5) 0.049(6) C104 0.144(8) 0.051(4) 0.085(6) -0.006(4) -0.036(5) -0.001(4) C105 0.144(8) 0.051(4) 0.085(6) -0.006(4) -0.036(5) -0.001(4) O2 0.086(6) 0.074(4) 0.080(5) 0.009(4) -0.017(4) 0.003(4) C106 0.066(7) 0.057(5) 0.059(6) 0.000(4) -0.009(5) 0.008(5) C107 0.054(5) 0.170(8) 0.073(5) -0.001(5) -0.008(4) -0.016(5) C108 0.054(5) 0.170(8) 0.073(5) -0.001(5) -0.008(4) -0.016(5) O3 0.071(8) 0.028(5) 0.055(7) -0.003(5) 0.015(6) -0.010(5) C110 0.055(11) 0.037(8) 0.047(9) -0.013(7) 0.001(8) 0.005(7) C109 0.177(13) 0.054(6) 0.027(5) 0.007(4) -0.007(6) -0.045(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C3' 1.940(19) . ? Pt1 C2' 1.992(11) . ? Pt1 C2 1.995(9) . ? Pt1 C3 1.996(10) . ? Pt1 C1 2.033(7) . ? Pt1 Cl1 2.4044(13) . ? Pt1 Cl3 2.445(2) . ? Pt1 Cl2 2.448(2) . ? Pt1 Cl3' 2.485(5) . ? Pt1 Cl2' 2.486(5) . ? C2' F5' 1.285(17) . ? C2' F4' 1.308(18) . ? C2' F6' 1.349(18) . ? C3' F8' 1.323(16) . ? C3' F7' 1.368(16) . ? C3' F9' 1.396(17) . ? C1 F2 1.324(8) . ? C1 F1 1.356(7) . ? C1 F3 1.364(8) . ? C2 F5 1.302(10) . ? C2 F6 1.377(11) . ? C2 F4 1.392(9) . ? C3 F9 1.299(11) . ? C3 F7 1.406(9) . ? C3 F8 1.412(10) . ? Pt2 C5 2.016(7) . ? Pt2 C4 2.048(7) . ? Pt2 C6 2.106(7) . ? Pt2 Cl4 2.4106(13) . ? Pt2 Cl5 2.4140(15) . ? Pt2 Cl6 2.4320(16) . ? F10 C4 1.307(7) . ? F11 C4 1.400(8) . ? F12 C4 1.291(9) . ? F13 C5 1.351(8) . ? F14 C5 1.292(9) . ? F15 C5 1.380(9) . ? F16 C6 1.299(7) . ? F17 C6 1.249(7) . ? F18 C6 1.383(7) . ? P1 C19 1.790(5) . ? P1 C25 1.791(5) . ? P1 C7 1.799(5) . ? P1 C13 1.805(5) . ? C7 C12 1.386(7) . ? C7 C8 1.396(7) . ? C8 C9 1.371(8) . ? C9 C10 1.377(7) . ? C10 C11 1.379(7) . ? C11 C12 1.383(7) . ? C13 C18 1.400(7) . ? C13 C14 1.404(7) . ? C14 C15 1.389(7) . ? C15 C16 1.387(8) . ? C16 C17 1.362(8) . ? C17 C18 1.383(7) . ? C19 C24 1.384(7) . ? C19 C20 1.414(7) . ? C20 C21 1.377(7) . ? C21 C22 1.387(7) . ? C22 C23 1.389(7) . ? C23 C24 1.392(8) . ? C25 C30 1.389(7) . ? C25 C26 1.394(7) . ? C26 C27 1.386(7) . ? C27 C28 1.379(8) . ? C28 C29 1.386(7) . ? C29 C30 1.381(7) . ? P2 C43 1.788(6) . ? P2 C31 1.792(6) . ? P2 C49 1.796(6) . ? P2 C37 1.807(6) . ? C31 C32 1.379(8) . ? C31 C36 1.407(8) . ? C32 C33 1.404(8) . ? C33 C34 1.378(10) . ? C34 C35 1.387(9) . ? C35 C36 1.377(8) . ? C37 C42 1.391(8) . ? C37 C38 1.393(8) . ? C38 C39 1.373(8) . ? C39 C40 1.366(9) . ? C40 C41 1.397(9) . ? C41 C42 1.377(8) . ? C43 C44 1.391(8) . ? C43 C48 1.398(8) . ? C44 C45 1.394(8) . ? C45 C46 1.379(9) . ? C46 C47 1.375(9) . ? C47 C48 1.386(8) . ? C49 C50 1.390(8) . ? C49 C54 1.413(8) . ? C50 C51 1.377(8) . ? C51 C52 1.398(9) . ? C52 C53 1.373(9) . ? C53 C54 1.359(8) . ? P3 C73 1.792(6) . ? P3 C55 1.792(6) . ? P3 C67 1.800(5) . ? P3 C61 1.801(6) . ? C55 C56 1.378(7) . ? C55 C60 1.409(8) . ? C56 C57 1.381(9) . ? C57 C58 1.373(9) . ? C58 C59 1.381(8) . ? C59 C60 1.374(8) . ? C61 C62 1.379(8) . ? C61 C66 1.409(8) . ? C62 C63 1.398(8) . ? C63 C64 1.372(9) . ? C64 C65 1.369(9) . ? C65 C66 1.385(9) . ? C67 C72 1.388(7) . ? C67 C68 1.399(7) . ? C68 C69 1.391(7) . ? C69 C70 1.375(8) . ? C70 C71 1.392(8) . ? C71 C72 1.387(7) . ? C73 C78 1.388(7) . ? C73 C74 1.389(8) . ? C74 C75 1.374(8) . ? C75 C76 1.388(9) . ? C76 C77 1.351(9) . ? C77 C78 1.379(7) . ? P4 C97 1.798(6) . ? P4 C79 1.799(5) . ? P4 C91 1.800(5) . ? P4 C85 1.800(6) . ? C79 C80 1.383(8) . ? C79 C84 1.398(7) . ? C80 C81 1.391(7) . ? C81 C82 1.377(8) . ? C82 C83 1.374(8) . ? C83 C84 1.383(8) . ? C85 C90 1.393(8) . ? C85 C86 1.396(8) . ? C86 C87 1.380(8) . ? C87 C88 1.382(9) . ? C88 C89 1.371(8) . ? C89 C90 1.379(8) . ? C91 C92 1.382(8) . ? C91 C96 1.397(8) . ? C92 C93 1.373(8) . ? C93 C94 1.389(9) . ? C94 C95 1.369(9) . ? C95 C96 1.381(8) . ? C97 C102 1.382(7) . ? C97 C98 1.393(8) . ? C98 C99 1.400(8) . ? C99 C100 1.374(8) . ? C100 C101 1.380(8) . ? C101 C102 1.371(8) . ? O1 C103 1.238(9) . ? C103 C105 1.441(13) . ? C103 C104 1.443(12) . ? O2 C106 1.241(10) . ? C106 C107 1.422(12) . ? C106 C108 1.505(13) . ? O3 C109 1.231(11) . ? C110 C109 1.361(10) . ? C109 C109 1.368(10) 3_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3' Pt1 C2' 102.2(9) . . ? C3' Pt1 C2 80.7(6) . . ? C2' Pt1 C2 170.3(7) . . ? C3' Pt1 C3 174.8(6) . . ? C2' Pt1 C3 80.7(7) . . ? C2 Pt1 C3 95.8(4) . . ? C3' Pt1 C1 85.3(5) . . ? C2' Pt1 C1 80.6(7) . . ? C2 Pt1 C1 90.5(3) . . ? C3 Pt1 C1 90.9(3) . . ? C3' Pt1 Cl1 97.2(5) . . ? C2' Pt1 Cl1 93.3(7) . . ? C2 Pt1 Cl1 95.5(3) . . ? C3 Pt1 Cl1 86.9(3) . . ? C1 Pt1 Cl1 173.77(19) . . ? C3' Pt1 Cl3 10.8(5) . . ? C2' Pt1 Cl3 97.4(7) . . ? C2 Pt1 Cl3 87.0(3) . . ? C3 Pt1 Cl3 174.3(3) . . ? C1 Pt1 Cl3 94.0(2) . . ? Cl1 Pt1 Cl3 87.87(7) . . ? C3' Pt1 Cl2 93.0(5) . . ? C2' Pt1 Cl2 12.0(7) . . ? C2 Pt1 Cl2 173.5(3) . . ? C3 Pt1 Cl2 90.4(3) . . ? C1 Pt1 Cl2 87.4(2) . . ? Cl1 Pt1 Cl2 86.77(6) . . ? Cl3 Pt1 Cl2 87.07(8) . . ? C3' Pt1 Cl3' 166.7(5) . . ? C2' Pt1 Cl3' 91.0(7) . . ? C2 Pt1 Cl3' 86.0(4) . . ? C3 Pt1 Cl3' 10.7(4) . . ? C1 Pt1 Cl3' 95.4(4) . . ? Cl1 Pt1 Cl3' 83.5(3) . . ? Cl3 Pt1 Cl3' 168.3(3) . . ? Cl2 Pt1 Cl3' 100.3(2) . . ? C3' Pt1 Cl2' 85.5(5) . . ? C2' Pt1 Cl2' 172.2(7) . . ? C2 Pt1 Cl2' 11.7(3) . . ? C3 Pt1 Cl2' 91.7(3) . . ? C1 Pt1 Cl2' 101.5(3) . . ? Cl1 Pt1 Cl2' 84.4(3) . . ? Cl3 Pt1 Cl2' 90.0(2) . . ? Cl2 Pt1 Cl2' 170.8(3) . . ? Cl3' Pt1 Cl2' 81.4(3) . . ? F5' C2' F4' 114.1(19) . . ? F5' C2' F6' 111.6(17) . . ? F4' C2' F6' 105.7(17) . . ? F5' C2' Pt1 115.8(14) . . ? F4' C2' Pt1 101.5(12) . . ? F6' C2' Pt1 107.1(12) . . ? F8' C3' F7' 101.6(13) . . ? F8' C3' F9' 98.5(13) . . ? F7' C3' F9' 103.2(14) . . ? F8' C3' Pt1 124.3(13) . . ? F7' C3' Pt1 112.5(11) . . ? F9' C3' Pt1 114.0(11) . . ? F2 C1 F1 104.5(6) . . ? F2 C1 F3 105.9(6) . . ? F1 C1 F3 103.2(5) . . ? F2 C1 Pt1 114.7(5) . . ? F1 C1 Pt1 112.7(4) . . ? F3 C1 Pt1 114.7(5) . . ? F5 C2 F6 105.0(7) . . ? F5 C2 F4 104.3(8) . . ? F6 C2 F4 100.9(7) . . ? F5 C2 Pt1 118.2(6) . . ? F6 C2 Pt1 113.7(6) . . ? F4 C2 Pt1 112.8(6) . . ? F9 C3 F7 106.0(8) . . ? F9 C3 F8 104.0(7) . . ? F7 C3 F8 100.5(6) . . ? F9 C3 Pt1 119.5(5) . . ? F7 C3 Pt1 112.6(6) . . ? F8 C3 Pt1 112.3(6) . . ? C5 Pt2 C4 91.9(3) . . ? C5 Pt2 C6 91.3(3) . . ? C4 Pt2 C6 92.3(3) . . ? C5 Pt2 Cl4 88.6(2) . . ? C4 Pt2 Cl4 176.3(2) . . ? C6 Pt2 Cl4 91.31(17) . . ? C5 Pt2 Cl5 175.0(2) . . ? C4 Pt2 Cl5 92.8(2) . . ? C6 Pt2 Cl5 87.00(18) . . ? Cl4 Pt2 Cl5 86.82(5) . . ? C5 Pt2 Cl6 92.8(3) . . ? C4 Pt2 Cl6 88.3(2) . . ? C6 Pt2 Cl6 175.89(18) . . ? Cl4 Pt2 Cl6 88.01(5) . . ? Cl5 Pt2 Cl6 88.91(5) . . ? F12 C4 F10 107.7(6) . . ? F12 C4 F11 100.9(6) . . ? F10 C4 F11 104.6(6) . . ? F12 C4 Pt2 116.5(5) . . ? F10 C4 Pt2 114.4(5) . . ? F11 C4 Pt2 111.3(5) . . ? F14 C5 F13 107.2(6) . . ? F14 C5 F15 104.7(6) . . ? F13 C5 F15 100.1(6) . . ? F14 C5 Pt2 116.2(6) . . ? F13 C5 Pt2 114.5(5) . . ? F15 C5 Pt2 112.5(5) . . ? F17 C6 F16 111.0(6) . . ? F17 C6 F18 103.3(5) . . ? F16 C6 F18 104.3(5) . . ? F17 C6 Pt2 114.4(4) . . ? F16 C6 Pt2 112.9(5) . . ? F18 C6 Pt2 110.1(5) . . ? C19 P1 C25 108.9(2) . . ? C19 P1 C7 107.6(2) . . ? C25 P1 C7 109.5(2) . . ? C19 P1 C13 111.3(2) . . ? C25 P1 C13 110.1(2) . . ? C7 P1 C13 109.4(2) . . ? C12 C7 C8 119.8(5) . . ? C12 C7 P1 120.4(4) . . ? C8 C7 P1 119.6(4) . . ? C9 C8 C7 119.4(5) . . ? C8 C9 C10 120.8(5) . . ? C9 C10 C11 120.1(5) . . ? C10 C11 C12 119.9(5) . . ? C11 C12 C7 120.0(5) . . ? C18 C13 C14 120.1(5) . . ? C18 C13 P1 119.8(4) . . ? C14 C13 P1 120.0(4) . . ? C15 C14 C13 118.8(5) . . ? C16 C15 C14 120.7(5) . . ? C17 C16 C15 120.0(5) . . ? C16 C17 C18 121.4(5) . . ? C17 C18 C13 119.1(5) . . ? C24 C19 C20 119.7(5) . . ? C24 C19 P1 120.8(4) . . ? C20 C19 P1 119.4(4) . . ? C21 C20 C19 119.6(5) . . ? C20 C21 C22 120.3(5) . . ? C21 C22 C23 120.4(5) . . ? C22 C23 C24 119.7(5) . . ? C19 C24 C23 120.2(5) . . ? C30 C25 C26 119.6(5) . . ? C30 C25 P1 120.8(4) . . ? C26 C25 P1 119.5(4) . . ? C27 C26 C25 120.1(5) . . ? C28 C27 C26 119.8(5) . . ? C27 C28 C29 120.3(5) . . ? C30 C29 C28 120.1(5) . . ? C29 C30 C25 120.1(5) . . ? C43 P2 C31 111.9(3) . . ? C43 P2 C49 110.6(3) . . ? C31 P2 C49 106.7(3) . . ? C43 P2 C37 107.2(3) . . ? C31 P2 C37 107.7(3) . . ? C49 P2 C37 112.7(3) . . ? C32 C31 C36 120.1(5) . . ? C32 C31 P2 120.9(4) . . ? C36 C31 P2 118.9(4) . . ? C31 C32 C33 119.2(6) . . ? C34 C33 C32 120.6(6) . . ? C33 C34 C35 120.0(6) . . ? C36 C35 C34 120.2(6) . . ? C35 C36 C31 119.9(6) . . ? C42 C37 C38 120.9(5) . . ? C42 C37 P2 119.0(4) . . ? C38 C37 P2 119.9(5) . . ? C39 C38 C37 118.7(6) . . ? C40 C39 C38 120.8(6) . . ? C39 C40 C41 120.8(6) . . ? C42 C41 C40 119.2(6) . . ? C41 C42 C37 119.5(6) . . ? C44 C43 C48 120.0(5) . . ? C44 C43 P2 121.5(4) . . ? C48 C43 P2 118.5(4) . . ? C43 C44 C45 119.7(6) . . ? C46 C45 C44 119.4(6) . . ? C47 C46 C45 121.6(6) . . ? C46 C47 C48 119.5(6) . . ? C47 C48 C43 119.9(6) . . ? C50 C49 C54 119.1(6) . . ? C50 C49 P2 122.3(5) . . ? C54 C49 P2 118.7(4) . . ? C51 C50 C49 120.3(6) . . ? C50 C51 C52 119.5(6) . . ? C53 C52 C51 120.4(6) . . ? C54 C53 C52 120.6(6) . . ? C53 C54 C49 120.1(6) . . ? C73 P3 C55 110.0(3) . . ? C73 P3 C67 108.0(2) . . ? C55 P3 C67 108.5(2) . . ? C73 P3 C61 108.1(3) . . ? C55 P3 C61 110.4(3) . . ? C67 P3 C61 111.9(3) . . ? C56 C55 C60 118.9(5) . . ? C56 C55 P3 122.9(5) . . ? C60 C55 P3 118.2(4) . . ? C55 C56 C57 120.3(6) . . ? C58 C57 C56 120.6(6) . . ? C57 C58 C59 119.9(6) . . ? C60 C59 C58 120.1(6) . . ? C59 C60 C55 120.1(6) . . ? C62 C61 C66 119.4(5) . . ? C62 C61 P3 121.7(4) . . ? C66 C61 P3 118.9(4) . . ? C61 C62 C63 120.2(6) . . ? C64 C63 C62 119.5(6) . . ? C65 C64 C63 121.3(6) . . ? C64 C65 C66 119.9(6) . . ? C65 C66 C61 119.7(6) . . ? C72 C67 C68 120.1(5) . . ? C72 C67 P3 122.6(4) . . ? C68 C67 P3 117.1(4) . . ? C69 C68 C67 119.5(5) . . ? C70 C69 C68 120.0(5) . . ? C69 C70 C71 120.7(5) . . ? C72 C71 C70 119.7(5) . . ? C71 C72 C67 119.9(5) . . ? C78 C73 C74 119.8(5) . . ? C78 C73 P3 121.0(4) . . ? C74 C73 P3 118.8(4) . . ? C75 C74 C73 120.1(6) . . ? C74 C75 C76 119.4(6) . . ? C77 C76 C75 120.4(5) . . ? C76 C77 C78 121.2(6) . . ? C77 C78 C73 119.0(5) . . ? C97 P4 C79 110.4(3) . . ? C97 P4 C91 109.6(3) . . ? C79 P4 C91 107.0(3) . . ? C97 P4 C85 108.9(3) . . ? C79 P4 C85 110.0(3) . . ? C91 P4 C85 111.0(3) . . ? C80 C79 C84 120.2(5) . . ? C80 C79 P4 118.5(4) . . ? C84 C79 P4 121.3(4) . . ? C79 C80 C81 119.9(5) . . ? C82 C81 C80 119.6(6) . . ? C83 C82 C81 120.8(5) . . ? C82 C83 C84 120.4(6) . . ? C83 C84 C79 119.2(6) . . ? C90 C85 C86 119.8(5) . . ? C90 C85 P4 122.3(4) . . ? C86 C85 P4 118.0(5) . . ? C87 C86 C85 119.7(6) . . ? C86 C87 C88 120.5(6) . . ? C89 C88 C87 119.3(6) . . ? C88 C89 C90 121.6(6) . . ? C89 C90 C85 119.0(6) . . ? C92 C91 C96 120.5(5) . . ? C92 C91 P4 121.8(5) . . ? C96 C91 P4 117.7(4) . . ? C93 C92 C91 119.4(6) . . ? C92 C93 C94 120.2(6) . . ? C95 C94 C93 120.6(6) . . ? C94 C95 C96 119.9(6) . . ? C95 C96 C91 119.4(6) . . ? C102 C97 C98 121.2(5) . . ? C102 C97 P4 118.9(4) . . ? C98 C97 P4 119.8(4) . . ? C97 C98 C99 118.1(5) . . ? C100 C99 C98 120.4(6) . . ? C99 C100 C101 120.4(6) . . ? C102 C101 C100 120.3(5) . . ? C101 C102 C97 119.6(5) . . ? O1 C103 C105 122.7(9) . . ? O1 C103 C104 119.7(10) . . ? C105 C103 C104 117.5(8) . . ? O2 C106 C107 120.8(10) . . ? O2 C106 C108 119.8(9) . . ? C107 C106 C108 119.4(9) . . ? O3 C109 C110 131.6(9) . . ? O3 C109 C109 114.5(11) . 3_655 ? C110 C109 C109 113.6(12) . 3_655 ? _diffrn_measured_fraction_theta_max 0.906 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 3.191 _refine_diff_density_min -3.170 _refine_diff_density_rms 0.145 #=== END data_6 _database_code_depnum_ccdc_archive 'CCDC 819389' #TrackingRef '- structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35.42 H72.83 Cl3.83 F9 N2 Pt' _chemical_formula_weight 1028.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.4722(3) _cell_length_b 19.9500(3) _cell_length_c 24.3205(5) _cell_angle_alpha 113.165(2) _cell_angle_beta 109.539(2) _cell_angle_gamma 90.9200(10) _cell_volume 6823.5(2) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 29355 _cell_measurement_theta_min 4.1441 _cell_measurement_theta_max 28.9187 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.502 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3141 _exptl_absorpt_coefficient_mu 3.373 _exptl_absorpt_correction_T_min 0.5377 _exptl_absorpt_correction_T_max 0.7741 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_detector_area_resol_mean 16.0655 _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 109252 _diffrn_reflns_av_R_equivalents 0.0804 _diffrn_reflns_av_sigmaI/netI 0.1099 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 4.15 _diffrn_reflns_theta_max 26.00 _diffrn_orient_matrix_UB_11 -0.0032523162 _diffrn_orient_matrix_UB_12 0.0378308859 _diffrn_orient_matrix_UB_13 0.0149187106 _diffrn_orient_matrix_UB_21 -0.0087735655 _diffrn_orient_matrix_UB_22 -0.0063106567 _diffrn_orient_matrix_UB_23 0.0243756558 _diffrn_orient_matrix_UB_31 0.0454367920 _diffrn_orient_matrix_UB_32 0.0083107025 _diffrn_orient_matrix_UB_33 0.0187038779 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 21.00 50.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 77.0000 30.0000 29 #__ type_ start__ end____ width___ exp.time_ 2 omega -51.00 41.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 77.0000 -90.0000 92 #__ type_ start__ end____ width___ exp.time_ 3 omega 19.00 52.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 77.0000 -60.0000 33 #__ type_ start__ end____ width___ exp.time_ 4 omega -53.00 52.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 77.0000 90.0000 105 #__ type_ start__ end____ width___ exp.time_ 5 omega -11.00 95.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 77.0000 0.0000 106 #__ type_ start__ end____ width___ exp.time_ 6 omega -3.00 76.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 77.0000 -175.0000 79 #__ type_ start__ end____ width___ exp.time_ 7 omega -93.00 12.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -37.0000 -60.0000 105 #__ type_ start__ end____ width___ exp.time_ 8 omega -92.00 13.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -77.0000 90.0000 105 #__ type_ start__ end____ width___ exp.time_ 9 omega -92.00 13.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -77.0000 -121.0000 105 #__ type_ start__ end____ width___ exp.time_ 10 omega 34.00 102.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 179.0000 120.0000 68 #__ type_ start__ end____ width___ exp.time_ 11 omega 34.00 102.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 179.0000 -90.0000 68 #__ type_ start__ end____ width___ exp.time_ 12 omega -53.00 -15.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 77.0000 0.0000 38 ; _reflns_number_total 26713 _reflns_number_gt 17235 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 26713 _refine_ls_number_parameters 1639 _refine_ls_number_restraints 984 _refine_ls_R_factor_all 0.0832 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.0932 _refine_ls_wR_factor_gt 0.0881 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.190 _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 0.598371(19) 0.233323(16) 0.487723(15) 0.01791(8) Uani 1 1 d D . . Cl1 Cl 0.58861(13) 0.11876(10) 0.49856(9) 0.0275(5) Uani 1 1 d D . . Cl2 Cl 0.45427(11) 0.23575(10) 0.48085(9) 0.0246(5) Uani 1 1 d D . . Cl3 Cl 0.74153(11) 0.22554(10) 0.49413(9) 0.0280(5) Uani 1 1 d D . . C1 C 0.5609(3) 0.1705(3) 0.3876(3) 0.0228(19) Uani 1 1 d D . . F1 F 0.4752(3) 0.1572(3) 0.3531(2) 0.0474(14) Uani 1 1 d D . . F2 F 0.5951(3) 0.2054(2) 0.3594(2) 0.0382(12) Uani 1 1 d D . . F3 F 0.5849(3) 0.1052(2) 0.37021(19) 0.0349(12) Uani 1 1 d D . . C2 C 0.6423(3) 0.2916(3) 0.5883(3) 0.031(2) Uani 1 1 d D . . F4 F 0.7080(3) 0.3521(2) 0.6114(2) 0.0362(12) Uani 1 1 d D . . F5 F 0.6796(3) 0.2543(2) 0.62174(19) 0.0379(12) Uani 1 1 d D . . F6 F 0.5830(3) 0.3242(2) 0.61295(19) 0.0355(12) Uani 1 1 d D . . C3 C 0.5973(3) 0.3298(3) 0.4783(3) 0.035(2) Uani 1 1 d D . . F7 F 0.6720(3) 0.3553(2) 0.4746(2) 0.0421(13) Uani 1 1 d D . . F8 F 0.5832(3) 0.3857(2) 0.5229(2) 0.0377(13) Uani 1 1 d D . . F9 F 0.5348(3) 0.3232(2) 0.4218(2) 0.0374(12) Uani 1 1 d D . . Pt2 Pt 0.93232(2) 0.254011(16) 0.171950(14) 0.01717(8) Uani 0.70 1 d PD A 1 Cl4 Cl 0.9979(2) 0.2410(2) 0.27117(15) 0.0431(10) Uani 0.70 1 d PD A 1 Cl5 Cl 1.06997(11) 0.26562(11) 0.16635(9) 0.0322(5) Uani 0.70 1 d PD A 1 Cl6 Cl 0.79576(11) 0.24493(10) 0.17930(9) 0.0238(4) Uani 0.70 1 d PD A 1 C4 C 0.9427(4) 0.3682(3) 0.2267(3) 0.031(3) Uani 0.70 1 d PDU A 1 F10 F 0.8868(4) 0.4010(3) 0.1950(3) 0.048(2) Uani 0.70 1 d PD A 1 F11 F 1.0190(3) 0.4095(2) 0.2408(2) 0.0588(16) Uani 0.70 1 d PD A 1 F12 F 0.9238(3) 0.3885(2) 0.2784(2) 0.0602(17) Uani 0.70 1 d PD A 1 C5 C 0.9069(4) 0.1386(4) 0.1200(3) 0.038(4) Uani 0.70 1 d PD A 1 F13 F 0.8998(4) 0.1015(3) 0.1572(3) 0.052(2) Uani 0.70 1 d PD A 1 F14 F 0.9639(3) 0.1053(2) 0.0978(2) 0.0554(16) Uani 0.70 1 d PD A 1 F15 F 0.8254(3) 0.1112(2) 0.0720(2) 0.0434(13) Uani 0.70 1 d PD A 1 C6 C 0.8868(4) 0.2658(3) 0.0883(3) 0.025(3) Uani 0.70 1 d PDU A 1 F16 F 0.8965(4) 0.2065(3) 0.0381(2) 0.0347(17) Uani 0.70 1 d PD A 1 F17 F 0.9269(3) 0.3207(3) 0.0860(2) 0.0596(17) Uani 0.70 1 d PD A 1 F18 F 0.8007(3) 0.2633(3) 0.0646(2) 0.0498(14) Uani 0.70 1 d PD A 1 Pt2' Pt 0.93232(2) 0.254011(16) 0.171950(14) 0.01717(8) Uani 0.30 1 d PD B 2 Cl4' Cl 0.9881(5) 0.1975(4) 0.2457(3) 0.045(3) Uani 0.30 1 d PD B 2 Cl5' Cl 1.06997(11) 0.26562(11) 0.16635(9) 0.0322(5) Uani 0.30 1 d PD B 2 Cl6' Cl 0.79576(11) 0.24493(10) 0.17930(9) 0.0238(4) Uani 0.30 1 d PD B 2 C4' C 0.9757(4) 0.3579(3) 0.2518(3) 0.031(3) Uani 0.30 1 d PD B 2 F10' F 1.0421(6) 0.3597(6) 0.3034(4) 0.045(5) Uani 0.30 1 d PD B 2 F11' F 1.0190(3) 0.4095(2) 0.2408(2) 0.0588(16) Uani 0.30 1 d PD B 2 F12' F 0.9238(3) 0.3885(2) 0.2784(2) 0.0602(17) Uani 0.30 1 d PD B 2 C5' C 0.9049(4) 0.1498(4) 0.0948(3) 0.038(4) Uani 0.30 1 d PD B 2 F13' F 0.9050(7) 0.1551(6) 0.0386(4) 0.028(4) Uani 0.30 1 d PDU B 2 F14' F 0.9639(3) 0.1053(2) 0.0978(2) 0.0554(16) Uani 0.30 1 d PD B 2 F15' F 0.8254(3) 0.1112(2) 0.0720(2) 0.0434(13) Uani 0.30 1 d PD B 2 C6' C 0.8811(4) 0.3007(4) 0.1105(3) 0.025(3) Uani 0.30 1 d PDU B 2 F16' F 0.8571(7) 0.3678(5) 0.1415(5) 0.052(5) Uani 0.30 1 d PD B 2 F17' F 0.9269(3) 0.3207(3) 0.0860(2) 0.0596(17) Uani 0.30 1 d PD B 2 F18' F 0.8007(3) 0.2633(3) 0.0646(2) 0.0498(14) Uani 0.30 1 d PD B 2 Pt3 Pt 0.28501(2) 0.262817(16) 0.837662(15) 0.02069(8) Uani 0.80 1 d PD C 1 Cl7 Cl 0.28897(19) 0.16301(14) 0.74078(12) 0.0387(7) Uani 0.80 1 d PD C 1 Cl8 Cl 0.31028(16) 0.18180(12) 0.88632(11) 0.0468(7) Uani 0.80 1 d PD C 1 Cl9 Cl 0.25646(15) 0.34255(12) 0.78738(11) 0.0470(7) Uani 0.80 1 d PD C 1 C7 C 0.1492(4) 0.2287(3) 0.8018(3) 0.037(3) Uani 0.80 1 d PD C 1 F19 F 0.1231(4) 0.1798(3) 0.8197(3) 0.0499(18) Uani 0.80 1 d PD C 1 F20 F 0.1085(3) 0.2862(3) 0.8259(3) 0.055(2) Uani 0.80 1 d PD C 1 F21 F 0.1126(3) 0.1995(3) 0.7392(2) 0.0382(15) Uani 0.80 1 d PD C 1 C8 C 0.4194(4) 0.2950(4) 0.8630(3) 0.053(4) Uani 0.80 1 d PD C 1 F22 F 0.4499(4) 0.3703(3) 0.9044(3) 0.0572(19) Uani 0.80 1 d PD C 1 F23 F 0.4755(4) 0.2639(4) 0.8934(4) 0.081(3) Uani 0.80 1 d PD C 1 F24 F 0.4408(4) 0.2929(3) 0.8127(3) 0.047(2) Uani 0.80 1 d PD C 1 C9 C 0.2897(4) 0.3412(3) 0.9226(3) 0.040(3) Uani 0.80 1 d PD C 1 F25 F 0.2775(5) 0.4085(3) 0.9214(3) 0.077(3) Uani 0.80 1 d PD C 1 F26 F 0.3627(4) 0.3571(4) 0.9713(3) 0.068(2) Uani 0.80 1 d PDU C 1 F27 F 0.2257(3) 0.3258(3) 0.9413(2) 0.0391(15) Uani 0.80 1 d PD C 1 Pt3' Pt 0.28501(2) 0.262817(16) 0.837662(15) 0.02069(8) Uani 0.20 1 d PD D 2 Cl7' Cl 0.1367(3) 0.2555(5) 0.8371(5) 0.0387(7) Uani 0.20 1 d PD D 2 Cl8' Cl 0.31028(16) 0.18180(12) 0.88632(11) 0.0468(7) Uani 0.20 1 d PD D 2 Cl9' Cl 0.25646(15) 0.34255(12) 0.78738(11) 0.0470(7) Uani 0.20 1 d PD D 2 C7' C 0.2318(6) 0.1784(4) 0.7432(3) 0.037(3) Uani 0.20 1 d PD D 2 F19' F 0.2408(12) 0.1096(4) 0.7340(6) 0.0499(18) Uani 0.20 1 d PD D 2 F20' F 0.2712(11) 0.1900(9) 0.7049(5) 0.055(2) Uani 0.20 1 d PD D 2 F21' F 0.1485(6) 0.1740(8) 0.7126(6) 0.0382(15) Uani 0.20 1 d PD D 2 C8' C 0.3248(6) 0.3506(4) 0.9294(4) 0.040(3) Uani 0.20 1 d PD D 2 F22' F 0.3907(11) 0.4052(7) 0.9420(7) 0.0572(19) Uani 0.20 1 d PD D 2 F23' F 0.3624(15) 0.3334(9) 0.9786(4) 0.081(3) Uani 0.20 1 d PD D 2 F24' F 0.2624(10) 0.3902(9) 0.9429(7) 0.047(2) Uani 0.20 1 d PD D 2 C9' C 0.4079(5) 0.2638(5) 0.8390(5) 0.053(4) Uani 0.20 1 d PD D 2 F25' F 0.4702(7) 0.2790(14) 0.8986(7) 0.077(3) Uani 0.20 1 d PD D 2 F26' F 0.4377(12) 0.3100(11) 0.8225(14) 0.068(2) Uani 0.20 1 d PDU D 2 F27' F 0.4196(9) 0.1953(7) 0.8030(8) 0.0391(15) Uani 0.20 1 d PD D 2 N1 N 0.2778(4) 0.3395(3) 0.3827(3) 0.0251(16) Uani 1 1 d D . . C10 C 0.3532(5) 0.3874(4) 0.4440(3) 0.0234(19) Uani 1 1 d D . . H10A H 0.3993 0.4039 0.4322 0.028 Uiso 1 1 calc R . . H10B H 0.3780 0.3563 0.4666 0.028 Uiso 1 1 calc R . . C11 C 0.3331(5) 0.4554(4) 0.4912(4) 0.031(2) Uani 1 1 d D . . H11A H 0.2842 0.4407 0.5014 0.037 Uiso 1 1 calc R . . H11B H 0.3152 0.4904 0.4715 0.037 Uiso 1 1 calc R . . C12 C 0.4138(5) 0.4934(4) 0.5532(4) 0.030(2) Uani 1 1 d D . . H12A H 0.4640 0.5026 0.5419 0.036 Uiso 1 1 calc R . . H12B H 0.4029 0.5420 0.5798 0.036 Uiso 1 1 calc R . . C13 C 0.4381(6) 0.4487(4) 0.5932(4) 0.034(2) Uani 1 1 d D . . H13A H 0.4901 0.4761 0.6319 0.050 Uiso 1 1 calc R . . H13B H 0.4504 0.4009 0.5676 0.050 Uiso 1 1 calc R . . H13C H 0.3894 0.4405 0.6057 0.050 Uiso 1 1 calc R . . C14 C 0.3144(5) 0.2750(4) 0.3448(3) 0.028(2) Uani 1 1 d D . . H14A H 0.3558 0.2945 0.3309 0.033 Uiso 1 1 calc R . . H14B H 0.3477 0.2532 0.3738 0.033 Uiso 1 1 calc R . . C15 C 0.2461(6) 0.2147(5) 0.2862(4) 0.057(3) Uani 1 1 d D . . H15A H 0.2064 0.2367 0.2599 0.068 Uiso 1 1 calc R . . H15B H 0.2107 0.1884 0.2999 0.068 Uiso 1 1 calc R . . C16 C 0.2904(5) 0.1592(5) 0.2453(4) 0.040(2) Uani 1 1 d D . . H16A H 0.3345 0.1414 0.2732 0.048 Uiso 1 1 calc R . . H16B H 0.2458 0.1159 0.2114 0.048 Uiso 1 1 calc R . . C17 C 0.3337(9) 0.1917(6) 0.2147(5) 0.095(5) Uani 1 1 d D . . H17A H 0.3603 0.1543 0.1893 0.143 Uiso 1 1 calc R . . H17B H 0.3791 0.2338 0.2481 0.143 Uiso 1 1 calc R . . H17C H 0.2902 0.2086 0.1864 0.143 Uiso 1 1 calc R . . C18 C 0.2376(5) 0.3829(4) 0.3444(4) 0.030(2) Uani 1 1 d D . . H18A H 0.1864 0.3501 0.3065 0.035 Uiso 1 1 calc R . . H18B H 0.2157 0.4241 0.3715 0.035 Uiso 1 1 calc R . . C19 C 0.2955(6) 0.4149(5) 0.3212(4) 0.043(2) Uani 1 1 d D . . H19A H 0.3153 0.3745 0.2917 0.051 Uiso 1 1 calc R . . H19B H 0.3477 0.4477 0.3583 0.051 Uiso 1 1 calc R . . C20 C 0.2449(6) 0.4587(5) 0.2861(5) 0.049(3) Uani 1 1 d D . . H20A H 0.1902 0.4264 0.2515 0.059 Uiso 1 1 calc R . . H20B H 0.2286 0.5007 0.3167 0.059 Uiso 1 1 calc R . . C21 C 0.2952(7) 0.4878(6) 0.2572(5) 0.062(3) Uani 1 1 d D . . H21A H 0.2596 0.5153 0.2354 0.093 Uiso 1 1 calc R . . H21B H 0.3104 0.4464 0.2260 0.093 Uiso 1 1 calc R . . H21C H 0.3488 0.5207 0.2912 0.093 Uiso 1 1 calc R . . C22 C 0.2050(5) 0.3126(4) 0.3980(4) 0.033(2) Uani 1 1 d D . . H22A H 0.1581 0.2796 0.3568 0.040 Uiso 1 1 calc R . . H22B H 0.1802 0.3559 0.4191 0.040 Uiso 1 1 calc R . . C23 C 0.2297(6) 0.2714(5) 0.4406(5) 0.044(3) Uani 1 1 d D E . H23A H 0.2593 0.2304 0.4220 0.052 Uiso 1 1 calc R . . H23B H 0.2715 0.3056 0.4838 0.052 Uiso 1 1 calc R . . C24 C 0.1511(6) 0.2406(6) 0.4472(6) 0.068(4) Uani 1 1 d D . . C25 C 0.0886(11) 0.2893(10) 0.4600(10) 0.050(4) Uani 0.50 1 d PD E 1 H25A H 0.0390 0.2622 0.4605 0.075 Uiso 0.50 1 calc PR E 1 H25B H 0.0678 0.3069 0.4261 0.075 Uiso 0.50 1 calc PR E 1 H25C H 0.1169 0.3317 0.5018 0.075 Uiso 0.50 1 calc PR E 1 C25' C 0.0931(11) 0.1751(9) 0.3947(8) 0.050(4) Uani 0.50 1 d PD E 2 H25D H 0.0446 0.1633 0.4060 0.075 Uiso 0.50 1 calc PR E 2 H25E H 0.1252 0.1336 0.3866 0.075 Uiso 0.50 1 calc PR E 2 H25F H 0.0700 0.1840 0.3559 0.075 Uiso 0.50 1 calc PR E 2 N2 N 0.8987(4) -0.1674(3) 0.0203(3) 0.0269(16) Uani 1 1 d D . . C26 C 0.9159(5) -0.1123(4) 0.0896(3) 0.031(2) Uani 1 1 d D . . H26A H 0.8686 -0.0823 0.0890 0.037 Uiso 1 1 calc R . . H26B H 0.9119 -0.1407 0.1143 0.037 Uiso 1 1 calc R . . C27 C 1.0019(5) -0.0606(4) 0.1250(3) 0.034(2) Uani 1 1 d D . . H27A H 1.0050 -0.0286 0.1031 0.041 Uiso 1 1 calc R . . H27B H 1.0501 -0.0896 0.1245 0.041 Uiso 1 1 calc R . . C28 C 1.0126(5) -0.0130(4) 0.1939(3) 0.037(2) Uani 1 1 d D . . H28A H 0.9620 0.0132 0.1939 0.044 Uiso 1 1 calc R . . H28B H 1.0118 -0.0454 0.2159 0.044 Uiso 1 1 calc R . . C29 C 1.0950(6) 0.0431(5) 0.2317(4) 0.054(3) Uani 1 1 d D . . H29A H 1.0968 0.0727 0.2753 0.081 Uiso 1 1 calc R . . H29B H 1.0965 0.0755 0.2104 0.081 Uiso 1 1 calc R . . H29C H 1.1456 0.0176 0.2340 0.081 Uiso 1 1 calc R . . C30 C 0.9667(5) -0.2196(4) 0.0193(4) 0.031(2) Uani 1 1 d D . . H30A H 0.9583 -0.2508 -0.0261 0.038 Uiso 1 1 calc R . . H30B H 1.0258 -0.1892 0.0403 0.038 Uiso 1 1 calc R . . C31 C 0.9632(6) -0.2697(5) 0.0519(4) 0.046(3) Uani 1 1 d D . . H31A H 0.9107 -0.3087 0.0252 0.055 Uiso 1 1 calc R . . H31B H 0.9588 -0.2407 0.0942 0.055 Uiso 1 1 calc R . . C32 C 1.0447(6) -0.3051(5) 0.0614(5) 0.050(3) Uani 1 1 d D . . H32A H 1.0518 -0.3291 0.0195 0.060 Uiso 1 1 calc R . . H32B H 1.0961 -0.2656 0.0910 0.060 Uiso 1 1 calc R . . C33 C 1.0444(8) -0.3607(6) 0.0876(5) 0.078(4) Uani 1 1 d D . . H33A H 1.0995 -0.3801 0.0930 0.116 Uiso 1 1 calc R . . H33B H 0.9954 -0.4013 0.0578 0.116 Uiso 1 1 calc R . . H33C H 1.0382 -0.3375 0.1295 0.116 Uiso 1 1 calc R . . C34 C 0.9081(5) -0.1283(4) -0.0201(3) 0.0253(19) Uani 1 1 d D . . H34A H 0.9682 -0.0999 -0.0001 0.030 Uiso 1 1 calc R . . H34B H 0.9013 -0.1663 -0.0632 0.030 Uiso 1 1 calc R . . C35 C 0.8445(5) -0.0763(4) -0.0288(4) 0.031(2) Uani 1 1 d D . . H35A H 0.8486 -0.0387 0.0138 0.037 Uiso 1 1 calc R . . H35B H 0.7841 -0.1043 -0.0520 0.037 Uiso 1 1 calc R . . C36 C 0.8657(5) -0.0379(5) -0.0672(4) 0.037(2) Uani 1 1 d D . . H36A H 0.9241 -0.0064 -0.0416 0.045 Uiso 1 1 calc R . . H36B H 0.8685 -0.0760 -0.1073 0.045 Uiso 1 1 calc R . . C37 C 0.7995(6) 0.0095(5) -0.0844(4) 0.043(2) Uani 1 1 d D . . H37A H 0.8163 0.0319 -0.1092 0.064 Uiso 1 1 calc R . . H37B H 0.7979 0.0486 -0.0449 0.064 Uiso 1 1 calc R . . H37C H 0.7416 -0.0213 -0.1102 0.064 Uiso 1 1 calc R . . C38 C 0.8065(4) -0.2102(4) -0.0060(3) 0.033(2) Uani 1 1 d D . . H38A H 0.8046 -0.2359 0.0211 0.039 Uiso 1 1 calc R . . H38B H 0.7658 -0.1742 -0.0013 0.039 Uiso 1 1 calc R . . C39 C 0.7732(5) -0.2666(4) -0.0754(4) 0.037(2) Uani 1 1 d D . . H39A H 0.8107 -0.3052 -0.0805 0.044 Uiso 1 1 calc R . . H39B H 0.7759 -0.2422 -0.1033 0.044 Uiso 1 1 calc R . . C40 C 0.6791(5) -0.3022(5) -0.0956(4) 0.047(3) Uani 1 1 d D . . H40A H 0.6587 -0.3392 -0.1410 0.057 Uiso 1 1 calc R . . H40B H 0.6779 -0.3288 -0.0689 0.057 Uiso 1 1 calc R . . C41 C 0.6169(5) -0.2485(5) -0.0892(4) 0.043(2) Uani 1 1 d D . . H41A H 0.5582 -0.2751 -0.1026 0.064 Uiso 1 1 calc R . . H41B H 0.6159 -0.2231 -0.1167 0.064 Uiso 1 1 calc R . . H41C H 0.6358 -0.2121 -0.0443 0.064 Uiso 1 1 calc R . . N3 N 0.6224(4) 0.4126(3) 0.1175(3) 0.0236(15) Uani 1 1 d D . . C42 C 0.6985(5) 0.4613(4) 0.1785(3) 0.028(2) Uani 1 1 d D . . H42A H 0.7533 0.4525 0.1704 0.034 Uiso 1 1 calc R . . H42B H 0.6935 0.5136 0.1875 0.034 Uiso 1 1 calc R . . C43 C 0.7066(5) 0.4504(4) 0.2381(3) 0.034(2) Uani 1 1 d D . . H43A H 0.7166 0.3994 0.2313 0.040 Uiso 1 1 calc R . . H43B H 0.6515 0.4570 0.2460 0.040 Uiso 1 1 calc R . . C44 C 0.7817(5) 0.5055(5) 0.2959(4) 0.037(2) Uani 1 1 d D . . H44A H 0.8362 0.4998 0.2870 0.045 Uiso 1 1 calc R . . H44B H 0.7706 0.5563 0.3029 0.045 Uiso 1 1 calc R . . C45 C 0.7940(6) 0.4952(5) 0.3564(4) 0.052(3) Uani 1 1 d D . . H45A H 0.8432 0.5318 0.3924 0.078 Uiso 1 1 calc R . . H45B H 0.8061 0.4453 0.3499 0.078 Uiso 1 1 calc R . . H45C H 0.7407 0.5019 0.3660 0.078 Uiso 1 1 calc R . . C46 C 0.6232(5) 0.4320(4) 0.0632(4) 0.029(2) Uani 1 1 d D . . H46A H 0.5724 0.4007 0.0240 0.035 Uiso 1 1 calc R . . H46B H 0.6148 0.4841 0.0746 0.035 Uiso 1 1 calc R . . C47 C 0.7048(5) 0.4227(5) 0.0472(4) 0.036(2) Uani 1 1 d D . . H47A H 0.7213 0.3743 0.0445 0.043 Uiso 1 1 calc R . . H47B H 0.7537 0.4621 0.0818 0.043 Uiso 1 1 calc R . . C48 C 0.6891(6) 0.4270(5) -0.0164(4) 0.039(2) Uani 1 1 d D . . H48A H 0.6464 0.3832 -0.0517 0.047 Uiso 1 1 calc R . . H48B H 0.6634 0.4717 -0.0159 0.047 Uiso 1 1 calc R . . C49 C 0.7716(6) 0.4299(5) -0.0294(5) 0.056(3) Uani 1 1 d D . . H49A H 0.7585 0.4327 -0.0708 0.083 Uiso 1 1 calc R . . H49B H 0.7966 0.3852 -0.0310 0.083 Uiso 1 1 calc R . . H49C H 0.8137 0.4736 0.0050 0.083 Uiso 1 1 calc R . . C50 C 0.6317(5) 0.3317(4) 0.1017(3) 0.0250(19) Uani 1 1 d D . . H50A H 0.6936 0.3273 0.1078 0.030 Uiso 1 1 calc R . . H50B H 0.6182 0.3184 0.1332 0.030 Uiso 1 1 calc R . . C51 C 0.5749(5) 0.2756(4) 0.0346(4) 0.029(2) Uani 1 1 d D . . H51A H 0.5941 0.2824 0.0024 0.035 Uiso 1 1 calc R . . H51B H 0.5133 0.2830 0.0253 0.035 Uiso 1 1 calc R . . C52 C 0.5820(5) 0.1976(4) 0.0300(4) 0.031(2) Uani 1 1 d D . . H52A H 0.6445 0.1932 0.0456 0.037 Uiso 1 1 calc R . . H52B H 0.5556 0.1891 0.0582 0.037 Uiso 1 1 calc R . . C53 C 0.5370(6) 0.1392(4) -0.0380(4) 0.051(3) Uani 1 1 d D . . H53A H 0.5431 0.0901 -0.0388 0.076 Uiso 1 1 calc R . . H53B H 0.5637 0.1469 -0.0660 0.076 Uiso 1 1 calc R . . H53C H 0.4748 0.1428 -0.0534 0.076 Uiso 1 1 calc R . . C54 C 0.5359(5) 0.4240(4) 0.1255(4) 0.029(2) Uani 1 1 d D . . H54A H 0.5324 0.4052 0.1569 0.034 Uiso 1 1 calc R . . H54B H 0.4886 0.3932 0.0837 0.034 Uiso 1 1 calc R . . C55 C 0.5180(6) 0.5025(5) 0.1476(6) 0.072(4) Uani 1 1 d D F . H55A H 0.5160 0.5207 0.1148 0.087 Uiso 1 1 calc R . . H55B H 0.5662 0.5347 0.1882 0.087 Uiso 1 1 calc R . . C56 C 0.4322(6) 0.5072(5) 0.1582(5) 0.055(3) Uani 1 1 d D . . C57 C 0.4166(9) 0.5798(6) 0.1932(7) 0.049(4) Uani 0.70 1 d PD F 1 H57A H 0.3596 0.5755 0.1971 0.074 Uiso 0.70 1 calc PR F 1 H57B H 0.4170 0.6103 0.1700 0.074 Uiso 0.70 1 calc PR F 1 H57C H 0.4626 0.6028 0.2362 0.074 Uiso 0.70 1 calc PR F 1 C57' C 0.4783(18) 0.5411(16) 0.2307(7) 0.049(4) Uani 0.30 1 d PD F 2 H57D H 0.4349 0.5510 0.2510 0.074 Uiso 0.30 1 calc PR F 2 H57E H 0.5165 0.5876 0.2446 0.074 Uiso 0.30 1 calc PR F 2 H57F H 0.5135 0.5068 0.2433 0.074 Uiso 0.30 1 calc PR F 2 N4 N 0.4861(4) 0.1235(3) 0.6456(3) 0.0228(15) Uani 1 1 d D . . C58 C 0.4067(4) 0.0746(4) 0.6366(3) 0.0228(18) Uani 1 1 d D . . H58A H 0.4265 0.0317 0.6451 0.027 Uiso 1 1 calc R . . H58B H 0.3829 0.1030 0.6697 0.027 Uiso 1 1 calc R . . C59 C 0.3330(5) 0.0453(4) 0.5714(3) 0.0254(19) Uani 1 1 d D . . H59A H 0.3559 0.0188 0.5373 0.030 Uiso 1 1 calc R . . H59B H 0.3082 0.0871 0.5637 0.030 Uiso 1 1 calc R . . C60 C 0.2621(5) -0.0068(4) 0.5685(4) 0.034(2) Uani 1 1 d D . . H60A H 0.2882 -0.0466 0.5791 0.041 Uiso 1 1 calc R . . H60B H 0.2377 0.0209 0.6014 0.041 Uiso 1 1 calc R . . C61 C 0.1890(6) -0.0411(5) 0.5033(4) 0.054(3) Uani 1 1 d D . . H61A H 0.1448 -0.0738 0.5041 0.081 Uiso 1 1 calc R . . H61B H 0.2124 -0.0697 0.4707 0.081 Uiso 1 1 calc R . . H61C H 0.1622 -0.0020 0.4928 0.081 Uiso 1 1 calc R . . C62 C 0.4578(5) 0.1791(4) 0.6174(4) 0.029(2) Uani 1 1 d D . . H62A H 0.5107 0.2088 0.6224 0.035 Uiso 1 1 calc R . . H62B H 0.4236 0.1516 0.5707 0.035 Uiso 1 1 calc R . . C63 C 0.4038(5) 0.2309(4) 0.6475(4) 0.032(2) Uani 1 1 d D . . H63A H 0.4417 0.2675 0.6911 0.039 Uiso 1 1 calc R . . H63B H 0.3583 0.2025 0.6518 0.039 Uiso 1 1 calc R . . C64 C 0.3611(6) 0.2709(5) 0.6069(5) 0.047(3) Uani 1 1 d D . . H64A H 0.3215 0.2342 0.5639 0.056 Uiso 1 1 calc R . . H64B H 0.4067 0.2971 0.6009 0.056 Uiso 1 1 calc R . . C65 C 0.3090(7) 0.3266(5) 0.6376(5) 0.051(3) Uani 1 1 d D . . H65A H 0.2820 0.3509 0.6096 0.077 Uiso 1 1 calc R . . H65B H 0.3483 0.3638 0.6796 0.077 Uiso 1 1 calc R . . H65C H 0.2634 0.3008 0.6432 0.077 Uiso 1 1 calc R . . C66 C 0.5396(5) 0.0770(4) 0.6099(4) 0.0248(19) Uani 1 1 d D . . H66A H 0.4997 0.0454 0.5652 0.030 Uiso 1 1 calc R . . H66B H 0.5817 0.1107 0.6075 0.030 Uiso 1 1 calc R . . C67 C 0.5900(5) 0.0277(4) 0.6375(4) 0.0237(19) Uani 1 1 d D . . H67A H 0.5491 -0.0084 0.6383 0.028 Uiso 1 1 calc R . . H67B H 0.6309 0.0579 0.6821 0.028 Uiso 1 1 calc R . . C68 C 0.6414(5) -0.0135(4) 0.5956(4) 0.032(2) Uani 1 1 d D . . H68A H 0.5996 -0.0459 0.5518 0.038 Uiso 1 1 calc R . . H68B H 0.6780 0.0231 0.5918 0.038 Uiso 1 1 calc R . . C69 C 0.6998(5) -0.0602(4) 0.6225(4) 0.039(2) Uani 1 1 d D . . H69A H 0.7306 -0.0851 0.5939 0.059 Uiso 1 1 calc R . . H69B H 0.6640 -0.0973 0.6255 0.059 Uiso 1 1 calc R . . H69C H 0.7424 -0.0283 0.6654 0.059 Uiso 1 1 calc R . . C70 C 0.5378(5) 0.1629(4) 0.7180(3) 0.031(2) Uani 1 1 d D G . H70A H 0.5511 0.1252 0.7351 0.038 Uiso 1 1 calc R . . H70B H 0.5004 0.1934 0.7386 0.038 Uiso 1 1 calc R . . C71 C 0.6233(6) 0.2125(5) 0.7372(4) 0.053(3) Uani 1 1 d D . . C72 C 0.6315(13) 0.2931(9) 0.7643(12) 0.052(4) Uani 0.40 1 d PD G 1 H72A H 0.6142 0.3090 0.8022 0.063 Uiso 0.40 1 calc PR G 1 H72B H 0.5886 0.3060 0.7319 0.063 Uiso 0.40 1 calc PR G 1 C73 C 0.7177(18) 0.3371(16) 0.7844(17) 0.115(7) Uani 0.40 1 d PDU G 1 H73A H 0.7140 0.3898 0.8015 0.173 Uiso 0.40 1 calc PR G 1 H73B H 0.7354 0.3238 0.7473 0.173 Uiso 0.40 1 calc PR G 1 H73C H 0.7611 0.3268 0.8179 0.173 Uiso 0.40 1 calc PR G 1 C72' C 0.6660(10) 0.2463(9) 0.8128(6) 0.052(4) Uani 0.60 1 d PD G 2 H72C H 0.7239 0.2737 0.8237 0.063 Uiso 0.60 1 calc PR G 2 H72D H 0.6310 0.2844 0.8278 0.063 Uiso 0.60 1 calc PR G 2 C73' C 0.6828(19) 0.2076(14) 0.8588(11) 0.115(7) Uani 0.60 1 d PDU G 2 H73D H 0.7084 0.2449 0.9035 0.173 Uiso 0.60 1 calc PR G 2 H73E H 0.7233 0.1730 0.8502 0.173 Uiso 0.60 1 calc PR G 2 H73F H 0.6274 0.1806 0.8518 0.173 Uiso 0.60 1 calc PR G 2 N5 N 0.9568(4) 0.3377(3) 0.6755(3) 0.0267(16) Uani 1 1 d D . . C74 C 1.0042(5) 0.3938(4) 0.7445(4) 0.040(2) Uani 1 1 d D . . H74A H 1.0461 0.4300 0.7446 0.048 Uiso 1 1 calc R . . H74B H 1.0386 0.3677 0.7692 0.048 Uiso 1 1 calc R . . C75 C 0.9478(6) 0.4365(5) 0.7801(4) 0.048(3) Uani 1 1 d D . . H75A H 0.9052 0.4011 0.7804 0.057 Uiso 1 1 calc R . . H75B H 0.9146 0.4647 0.7572 0.057 Uiso 1 1 calc R . . C76 C 1.0034(7) 0.4899(5) 0.8495(4) 0.068(4) Uani 1 1 d D . . H76A H 1.0348 0.4611 0.8726 0.082 Uiso 1 1 calc R . . H76B H 1.0478 0.5234 0.8490 0.082 Uiso 1 1 calc R . . C77 C 0.9508(9) 0.5352(6) 0.8853(5) 0.098(5) Uani 1 1 d D . . H77A H 0.9896 0.5680 0.9293 0.148 Uiso 1 1 calc R . . H77B H 0.9073 0.5024 0.8866 0.148 Uiso 1 1 calc R . . H77C H 0.9210 0.5650 0.8634 0.148 Uiso 1 1 calc R . . C78 C 0.8860(5) 0.2829(4) 0.6709(4) 0.0265(19) Uani 1 1 d D . . H78A H 0.8428 0.3109 0.6861 0.032 Uiso 1 1 calc R . . H78B H 0.8551 0.2487 0.6250 0.032 Uiso 1 1 calc R . . C79 C 0.9178(5) 0.2378(4) 0.7082(4) 0.038(2) Uani 1 1 d D . . H79A H 0.9508 0.2711 0.7541 0.046 Uiso 1 1 calc R . . H79B H 0.9576 0.2065 0.6914 0.046 Uiso 1 1 calc R . . C80 C 0.8401(6) 0.1889(5) 0.7024(5) 0.050(3) Uani 1 1 d D . . H80A H 0.8002 0.2209 0.7185 0.060 Uiso 1 1 calc R . . H80B H 0.8075 0.1562 0.6563 0.060 Uiso 1 1 calc R . . C81 C 0.8653(6) 0.1425(5) 0.7383(5) 0.059(3) Uani 1 1 d D . . H81A H 0.8126 0.1132 0.7330 0.089 Uiso 1 1 calc R . . H81B H 0.8970 0.1744 0.7841 0.089 Uiso 1 1 calc R . . H81C H 0.9030 0.1093 0.7215 0.089 Uiso 1 1 calc R . . C82 C 0.9084(5) 0.3748(4) 0.6338(4) 0.0253(19) Uani 1 1 d D . . H82A H 0.8708 0.4050 0.6544 0.030 Uiso 1 1 calc R . . H82B H 0.8693 0.3358 0.5919 0.030 Uiso 1 1 calc R . . C83 C 0.9637(5) 0.4247(4) 0.6204(4) 0.027(2) Uani 1 1 d D . . H83A H 1.0053 0.4633 0.6614 0.033 Uiso 1 1 calc R . . H83B H 0.9975 0.3950 0.5955 0.033 Uiso 1 1 calc R . . C84 C 0.9019(6) 0.4601(5) 0.5821(4) 0.037(2) Uani 1 1 d D . . H84A H 0.8707 0.4913 0.6085 0.045 Uiso 1 1 calc R . . H84B H 0.8578 0.4207 0.5431 0.045 Uiso 1 1 calc R . . C85 C 0.9489(6) 0.5074(5) 0.5621(4) 0.048(3) Uani 1 1 d D . . H85A H 0.9063 0.5291 0.5378 0.072 Uiso 1 1 calc R . . H85B H 0.9787 0.4765 0.5349 0.072 Uiso 1 1 calc R . . H85C H 0.9921 0.5470 0.6005 0.072 Uiso 1 1 calc R . . C86 C 1.0246(5) 0.2974(5) 0.6524(5) 0.048(3) Uani 1 1 d D H . H86A H 1.0682 0.3340 0.6546 0.057 Uiso 1 1 calc R . . H86B H 1.0555 0.2760 0.6824 0.057 Uiso 1 1 calc R . . C87 C 0.9890(6) 0.2364(5) 0.5849(5) 0.060(3) Uani 1 1 d D . . C88 C 1.0516(19) 0.201(2) 0.5534(13) 0.085(8) Uani 0.50 1 d PD H 1 H88A H 1.0182 0.1694 0.5073 0.102 Uiso 0.50 1 calc PR H 1 H88B H 1.0920 0.2406 0.5560 0.102 Uiso 0.50 1 calc PR H 1 C89 C 1.1027(14) 0.1570(12) 0.5831(12) 0.070(5) Uani 0.50 1 d PD H 1 H89A H 1.1392 0.1327 0.5590 0.104 Uiso 0.50 1 calc PR H 1 H89B H 1.0631 0.1193 0.5826 0.104 Uiso 0.50 1 calc PR H 1 H89C H 1.1401 0.1891 0.6277 0.104 Uiso 0.50 1 calc PR H 1 C88' C 1.0762(13) 0.2143(18) 0.5787(15) 0.085(8) Uani 0.50 1 d PD H 2 H88C H 1.1080 0.2533 0.5744 0.102 Uiso 0.50 1 calc PR H 2 H88D H 1.1133 0.2095 0.6180 0.102 Uiso 0.50 1 calc PR H 2 C89' C 1.0587(16) 0.1405(12) 0.5197(11) 0.070(5) Uani 0.50 1 d PD H 2 H89D H 1.1143 0.1271 0.5163 0.104 Uiso 0.50 1 calc PR H 2 H89E H 1.0225 0.1455 0.4808 0.104 Uiso 0.50 1 calc PR H 2 H89F H 1.0279 0.1018 0.5244 0.104 Uiso 0.50 1 calc PR H 2 N6 N 0.7420(4) 0.0660(3) 0.2496(3) 0.0247(16) Uani 0.50 1 d PD I 1 C90 C 0.7877(9) 0.1442(5) 0.2708(6) 0.028(4) Uani 0.50 1 d PD I 1 C91 C 0.802(2) 0.1973(9) 0.3383(10) 0.044(8) Uani 0.50 1 d PD I 1 C92 C 0.8325(17) 0.2763(8) 0.3520(7) 0.036(6) Uani 0.50 1 d PD I 1 C93 C 0.8474(13) 0.3311(9) 0.4193(7) 0.045(5) Uani 0.50 1 d PD I 1 C94 C 0.7447(9) 0.0167(7) 0.1824(5) 0.022(4) Uani 0.50 1 d PD I 1 C95 C 0.690(3) 0.035(2) 0.1278(6) 0.026(8) Uani 0.50 1 d PD I 1 C96 C 0.6902(11) -0.0222(8) 0.0642(6) 0.029(4) Uani 0.50 1 d PD I 1 C97 C 0.639(3) -0.012(2) 0.0060(8) 0.045(11) Uani 0.50 1 d PD I 1 C98 C 0.6475(6) 0.0643(7) 0.2452(7) 0.029(4) Uani 0.50 1 d PD I 1 C99 C 0.5920(9) -0.0122(8) 0.2118(10) 0.041(6) Uani 0.50 1 d PD I 1 C100 C 0.5041(11) -0.0069(15) 0.2217(15) 0.075(14) Uani 0.50 1 d PD I 1 C101 C 0.4470(14) 0.0354(13) 0.1881(11) 0.067(7) Uani 0.50 1 d PD I 1 C102 C 0.7910(8) 0.0315(8) 0.2950(6) 0.031(4) Uani 0.50 1 d PD I 1 C103 C 0.8854(10) 0.0268(17) 0.3034(12) 0.046(7) Uani 0.50 1 d PD I 1 C104 C 0.9239(11) -0.0049(14) 0.3531(11) 0.047(6) Uani 0.50 1 d PD I 1 C105 C 1.0174(12) -0.0137(16) 0.3635(11) 0.078(9) Uani 0.50 1 d PD I 1 N6' N 0.7420(4) 0.0660(3) 0.2496(3) 0.0247(16) Uani 0.50 1 d PD J 2 C90' C 0.7523(9) 0.1403(6) 0.3079(6) 0.031(4) Uani 0.50 1 d PD J 2 C91' C 0.8304(15) 0.1965(10) 0.3289(15) 0.048(9) Uani 0.50 1 d PD J 2 C92' C 0.8265(17) 0.2706(9) 0.3792(12) 0.067(9) Uani 0.50 1 d PD J 2 C93' C 0.9048(15) 0.3286(10) 0.4050(11) 0.079(8) Uani 0.50 1 d PD J 2 C94' C 0.7193(10) 0.0833(7) 0.1899(5) 0.032(4) Uani 0.50 1 d PD J 2 C95' C 0.697(4) 0.0157(16) 0.1268(6) 0.033(10) Uani 0.50 1 d PD J 2 C96' C 0.6479(11) 0.0328(8) 0.0703(7) 0.035(4) Uani 0.50 1 d PD J 2 C97' C 0.622(3) -0.0292(17) 0.0055(7) 0.045(11) Uani 0.50 1 d PD J 2 C98' C 0.6678(7) 0.0131(7) 0.2426(7) 0.027(4) Uani 0.50 1 d PD J 2 C99' C 0.5768(7) 0.0295(10) 0.2156(10) 0.029(5) Uani 0.50 1 d PD J 2 C10A C 0.5090(8) -0.0260(13) 0.2141(11) 0.014(5) Uani 0.50 1 d PD J 2 C10B C 0.4165(8) -0.0103(10) 0.1946(9) 0.037(5) Uani 0.50 1 d PD J 2 C10C C 0.8270(7) 0.0352(8) 0.2598(6) 0.028(4) Uani 0.50 1 d PD J 2 C10D C 0.8614(13) 0.0265(15) 0.3222(9) 0.039(6) Uani 0.50 1 d PD J 2 C10E C 0.9427(13) -0.0103(15) 0.3261(9) 0.049(7) Uani 0.50 1 d PD J 2 C10F C 0.9761(16) -0.0255(14) 0.3847(9) 0.067(7) Uani 0.50 1 d PD J 2 Cl10 Cl 0.5995(2) 0.25073(16) 0.22359(14) 0.0675(9) Uani 1 1 d . . . Cl11 Cl 0.50472(17) 0.36758(13) 0.27047(11) 0.0483(6) Uani 1 1 d . . . C106 C 0.5797(8) 0.3119(7) 0.2893(5) 0.075(4) Uani 1 1 d . . . H10C H 0.6355 0.3439 0.3222 0.090 Uiso 1 1 calc R . . H10D H 0.5573 0.2835 0.3083 0.090 Uiso 1 1 calc R . . C107 C 0.697(3) 0.190(3) 0.8369(17) 0.0492(19) Uani 0.25 1 d PD K 1 H10E H 0.6478 0.1593 0.7961 0.059 Uiso 0.25 1 calc PR K 1 H10F H 0.7186 0.2330 0.8319 0.059 Uiso 0.25 1 calc PR K 1 Cl12 Cl 0.6546(7) 0.2233(6) 0.8972(5) 0.0492(19) Uani 0.25 1 d PD K 1 Cl13 Cl 0.7769(7) 0.1402(5) 0.8457(5) 0.0492(19) Uani 0.25 1 d PD K 1 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 0.01569(17) 0.01519(17) 0.02460(18) 0.00847(14) 0.00939(14) 0.00431(13) Cl1 0.0364(12) 0.0205(11) 0.0343(12) 0.0149(10) 0.0194(10) 0.0094(9) Cl2 0.0145(10) 0.0266(11) 0.0334(12) 0.0122(10) 0.0103(9) 0.0043(8) Cl3 0.0172(11) 0.0277(12) 0.0339(12) 0.0080(10) 0.0096(9) 0.0014(9) C1 0.013(4) 0.032(5) 0.033(5) 0.022(4) 0.010(4) 0.005(4) F1 0.027(3) 0.081(4) 0.023(3) 0.015(3) 0.003(2) 0.013(3) F2 0.053(3) 0.040(3) 0.047(3) 0.029(3) 0.035(3) 0.019(2) F3 0.050(3) 0.022(3) 0.031(3) 0.006(2) 0.019(2) 0.007(2) C2 0.024(5) 0.033(5) 0.045(6) 0.023(5) 0.016(4) 0.009(4) F4 0.028(3) 0.024(3) 0.039(3) -0.005(2) 0.015(2) -0.007(2) F5 0.037(3) 0.039(3) 0.028(3) 0.012(2) 0.004(2) 0.008(2) F6 0.031(3) 0.038(3) 0.032(3) 0.002(2) 0.020(2) 0.006(2) C3 0.020(5) 0.045(6) 0.040(6) 0.016(5) 0.013(4) 0.005(4) F7 0.034(3) 0.030(3) 0.084(4) 0.033(3) 0.037(3) 0.009(2) F8 0.053(3) 0.009(2) 0.052(3) 0.004(2) 0.031(3) 0.011(2) F9 0.044(3) 0.036(3) 0.048(3) 0.028(3) 0.023(3) 0.014(2) Pt2 0.01615(17) 0.01790(17) 0.01765(17) 0.00582(14) 0.00856(13) 0.00273(13) Cl4 0.0268(19) 0.079(3) 0.029(2) 0.028(2) 0.0091(17) 0.018(2) Cl5 0.0213(11) 0.0430(13) 0.0278(11) 0.0076(10) 0.0129(9) 0.0023(10) Cl6 0.0176(10) 0.0303(11) 0.0298(11) 0.0162(10) 0.0121(9) 0.0045(8) C4 0.017(5) 0.030(5) 0.039(5) 0.009(4) 0.011(4) 0.004(4) F10 0.068(6) 0.027(4) 0.052(5) 0.015(4) 0.028(5) 0.017(4) F11 0.067(4) 0.031(3) 0.059(4) -0.003(3) 0.029(3) -0.013(3) F12 0.093(5) 0.034(3) 0.041(3) -0.007(3) 0.038(3) 0.004(3) C5 0.036(7) 0.026(6) 0.052(10) 0.008(6) 0.025(7) 0.004(5) F13 0.052(5) 0.042(5) 0.100(6) 0.055(5) 0.045(5) 0.022(4) F14 0.054(4) 0.025(3) 0.081(4) 0.006(3) 0.038(3) 0.018(3) F15 0.035(3) 0.029(3) 0.047(3) -0.002(2) 0.015(3) -0.011(2) C6 0.019(4) 0.032(4) 0.025(4) 0.003(3) 0.019(3) 0.006(3) F16 0.038(4) 0.043(5) 0.020(4) 0.007(3) 0.016(3) 0.003(4) F17 0.084(5) 0.052(4) 0.046(3) 0.032(3) 0.016(3) -0.006(3) F18 0.051(4) 0.067(4) 0.036(3) 0.031(3) 0.011(3) 0.015(3) Pt2' 0.01615(17) 0.01790(17) 0.01765(17) 0.00582(14) 0.00856(13) 0.00273(13) Cl4' 0.056(6) 0.054(6) 0.037(5) 0.025(5) 0.025(5) 0.023(5) Cl5' 0.0213(11) 0.0430(13) 0.0278(11) 0.0076(10) 0.0129(9) 0.0023(10) Cl6' 0.0176(10) 0.0303(11) 0.0298(11) 0.0162(10) 0.0121(9) 0.0045(8) C4' 0.017(5) 0.030(5) 0.039(5) 0.009(4) 0.011(4) 0.004(4) F10' 0.033(10) 0.038(10) 0.027(9) -0.011(8) -0.004(8) -0.005(8) F11' 0.067(4) 0.031(3) 0.059(4) -0.003(3) 0.029(3) -0.013(3) F12' 0.093(5) 0.034(3) 0.041(3) -0.007(3) 0.038(3) 0.004(3) C5' 0.036(7) 0.026(6) 0.052(10) 0.008(6) 0.025(7) 0.004(5) F13' 0.029(6) 0.026(6) 0.024(6) 0.002(5) 0.013(5) -0.002(5) F14' 0.054(4) 0.025(3) 0.081(4) 0.006(3) 0.038(3) 0.018(3) F15' 0.035(3) 0.029(3) 0.047(3) -0.002(2) 0.015(3) -0.011(2) C6' 0.019(4) 0.032(4) 0.025(4) 0.003(3) 0.019(3) 0.006(3) F16' 0.032(11) 0.076(15) 0.093(15) 0.080(14) 0.023(11) 0.025(10) F17' 0.084(5) 0.052(4) 0.046(3) 0.032(3) 0.016(3) -0.006(3) F18' 0.051(4) 0.067(4) 0.036(3) 0.031(3) 0.011(3) 0.015(3) Pt3 0.02624(19) 0.01685(18) 0.02118(17) 0.01075(15) 0.00817(15) 0.00341(14) Cl7 0.0513(19) 0.0369(17) 0.0384(16) 0.0137(14) 0.0315(15) 0.0103(14) Cl8 0.0653(18) 0.0529(16) 0.0630(17) 0.0491(14) 0.0413(14) 0.0338(13) Cl9 0.0435(15) 0.0439(15) 0.0653(17) 0.0435(14) 0.0095(13) 0.0036(11) C7 0.028(6) 0.043(7) 0.014(6) 0.007(5) -0.016(5) -0.001(5) F19 0.037(4) 0.063(5) 0.054(4) 0.029(4) 0.017(3) -0.016(3) F20 0.020(3) 0.086(6) 0.044(4) 0.006(4) 0.022(3) 0.021(3) F21 0.029(4) 0.043(4) 0.033(4) 0.014(3) 0.004(3) 0.005(3) C8 0.082(10) 0.065(10) 0.046(9) 0.033(8) 0.052(8) 0.038(8) F22 0.052(5) 0.056(5) 0.041(4) 0.004(4) 0.012(3) -0.025(4) F23 0.017(4) 0.147(9) 0.089(6) 0.092(6) -0.018(4) -0.004(4) F24 0.037(4) 0.057(5) 0.049(5) 0.023(4) 0.016(3) -0.019(3) C9 0.039(8) 0.029(6) 0.057(7) 0.017(6) 0.027(7) -0.001(6) F25 0.167(9) 0.021(4) 0.071(5) 0.018(4) 0.081(6) 0.012(4) F26 0.057(4) 0.082(5) 0.037(4) 0.001(3) 0.014(3) 0.009(4) F27 0.031(4) 0.054(4) 0.032(3) 0.012(3) 0.019(3) 0.006(3) Pt3' 0.02624(19) 0.01685(18) 0.02118(17) 0.01075(15) 0.00817(15) 0.00341(14) Cl7' 0.0513(19) 0.0369(17) 0.0384(16) 0.0137(14) 0.0315(15) 0.0103(14) Cl8' 0.0653(18) 0.0529(16) 0.0630(17) 0.0491(14) 0.0413(14) 0.0338(13) Cl9' 0.0435(15) 0.0439(15) 0.0653(17) 0.0435(14) 0.0095(13) 0.0036(11) C7' 0.028(6) 0.043(7) 0.014(6) 0.007(5) -0.016(5) -0.001(5) F19' 0.037(4) 0.063(5) 0.054(4) 0.029(4) 0.017(3) -0.016(3) F20' 0.020(3) 0.086(6) 0.044(4) 0.006(4) 0.022(3) 0.021(3) F21' 0.029(4) 0.043(4) 0.033(4) 0.014(3) 0.004(3) 0.005(3) C8' 0.039(8) 0.029(6) 0.057(7) 0.017(6) 0.027(7) -0.001(6) F22' 0.052(5) 0.056(5) 0.041(4) 0.004(4) 0.012(3) -0.025(4) F23' 0.017(4) 0.147(9) 0.089(6) 0.092(6) -0.018(4) -0.004(4) F24' 0.037(4) 0.057(5) 0.049(5) 0.023(4) 0.016(3) -0.019(3) C9' 0.082(10) 0.065(10) 0.046(9) 0.033(8) 0.052(8) 0.038(8) F25' 0.167(9) 0.021(4) 0.071(5) 0.018(4) 0.081(6) 0.012(4) F26' 0.057(4) 0.082(5) 0.037(4) 0.001(3) 0.014(3) 0.009(4) F27' 0.031(4) 0.054(4) 0.032(3) 0.012(3) 0.019(3) 0.006(3) N1 0.023(4) 0.018(4) 0.025(4) 0.002(3) 0.007(3) 0.004(3) C10 0.019(4) 0.017(4) 0.025(4) 0.005(4) 0.001(4) 0.003(3) C11 0.035(5) 0.019(5) 0.038(5) 0.011(4) 0.012(4) 0.011(4) C12 0.042(6) 0.019(5) 0.027(5) 0.005(4) 0.015(4) 0.002(4) C13 0.044(6) 0.023(5) 0.026(5) 0.000(4) 0.016(4) 0.004(4) C14 0.022(5) 0.020(5) 0.028(5) 0.002(4) 0.004(4) 0.009(4) C15 0.037(6) 0.039(6) 0.047(6) -0.014(5) -0.002(5) 0.011(5) C16 0.029(5) 0.031(5) 0.030(5) -0.003(4) -0.004(4) 0.007(4) C17 0.194(16) 0.045(7) 0.067(8) 0.013(6) 0.085(10) 0.025(8) C18 0.027(5) 0.026(5) 0.029(5) 0.010(4) 0.004(4) 0.011(4) C19 0.045(6) 0.045(6) 0.049(6) 0.025(5) 0.023(5) 0.026(5) C20 0.060(7) 0.044(6) 0.054(7) 0.027(5) 0.025(6) 0.015(5) C21 0.066(8) 0.073(8) 0.065(8) 0.042(7) 0.032(6) 0.015(6) C22 0.017(5) 0.027(5) 0.048(6) 0.006(4) 0.016(4) 0.001(4) C23 0.043(6) 0.030(5) 0.073(7) 0.027(5) 0.034(6) 0.008(4) C24 0.034(6) 0.066(8) 0.134(11) 0.061(8) 0.045(7) 0.011(6) C25 0.040(9) 0.067(10) 0.077(11) 0.046(9) 0.043(8) 0.026(8) C25' 0.040(9) 0.067(10) 0.077(11) 0.046(9) 0.043(8) 0.026(8) N2 0.022(4) 0.033(4) 0.025(4) 0.009(3) 0.013(3) 0.003(3) C26 0.029(5) 0.044(6) 0.017(4) 0.003(4) 0.016(4) 0.007(4) C27 0.025(5) 0.044(6) 0.032(5) 0.014(5) 0.011(4) 0.015(4) C28 0.042(6) 0.045(6) 0.030(5) 0.020(5) 0.015(5) 0.025(5) C29 0.051(7) 0.041(6) 0.039(6) -0.001(5) 0.001(5) 0.006(5) C30 0.029(5) 0.037(5) 0.032(5) 0.014(4) 0.016(4) 0.006(4) C31 0.040(6) 0.062(7) 0.046(6) 0.028(6) 0.023(5) 0.004(5) C32 0.068(8) 0.050(7) 0.061(7) 0.035(6) 0.046(6) 0.030(6) C33 0.114(11) 0.100(10) 0.093(9) 0.076(8) 0.083(9) 0.066(8) C34 0.026(5) 0.025(5) 0.024(4) 0.005(4) 0.014(4) -0.003(4) C35 0.036(5) 0.033(5) 0.021(5) 0.004(4) 0.016(4) 0.003(4) C36 0.032(5) 0.052(6) 0.023(5) 0.015(5) 0.005(4) -0.001(5) C37 0.049(6) 0.045(6) 0.030(5) 0.010(5) 0.015(5) 0.011(5) C38 0.023(5) 0.048(6) 0.035(5) 0.021(5) 0.018(4) 0.003(4) C39 0.028(5) 0.037(5) 0.033(5) 0.004(4) 0.010(4) -0.005(4) C40 0.036(6) 0.041(6) 0.057(7) 0.017(5) 0.013(5) -0.015(5) C41 0.021(5) 0.058(7) 0.032(5) 0.008(5) 0.004(4) -0.007(5) N3 0.021(4) 0.017(4) 0.031(4) 0.009(3) 0.007(3) 0.004(3) C42 0.019(5) 0.018(5) 0.041(5) 0.007(4) 0.011(4) 0.002(4) C43 0.030(5) 0.030(5) 0.033(5) 0.008(4) 0.008(4) 0.002(4) C44 0.022(5) 0.032(5) 0.038(5) -0.005(4) 0.010(4) 0.006(4) C45 0.045(6) 0.056(7) 0.032(6) 0.001(5) 0.007(5) 0.007(5) C46 0.025(5) 0.026(5) 0.039(5) 0.020(4) 0.006(4) 0.007(4) C47 0.034(5) 0.033(5) 0.044(6) 0.018(5) 0.016(5) 0.012(4) C48 0.047(6) 0.034(5) 0.040(6) 0.013(5) 0.020(5) 0.007(5) C49 0.061(7) 0.056(7) 0.061(7) 0.026(6) 0.035(6) 0.008(6) C50 0.026(5) 0.019(4) 0.036(5) 0.018(4) 0.012(4) 0.004(4) C51 0.032(5) 0.021(5) 0.031(5) 0.011(4) 0.009(4) 0.003(4) C52 0.031(5) 0.026(5) 0.031(5) 0.006(4) 0.011(4) 0.001(4) C53 0.066(7) 0.016(5) 0.047(6) 0.005(5) 0.004(5) 0.006(5) C54 0.027(5) 0.019(4) 0.037(5) 0.011(4) 0.009(4) 0.005(4) C55 0.029(6) 0.023(6) 0.138(11) 0.008(6) 0.030(7) 0.000(4) C56 0.042(6) 0.044(6) 0.068(7) 0.007(6) 0.027(6) 0.023(5) C57 0.050(9) 0.045(8) 0.078(10) 0.032(7) 0.045(8) 0.024(7) C57' 0.050(9) 0.045(8) 0.078(10) 0.032(7) 0.045(8) 0.024(7) N4 0.024(4) 0.021(4) 0.029(4) 0.011(3) 0.016(3) 0.008(3) C58 0.027(5) 0.021(4) 0.032(5) 0.015(4) 0.020(4) 0.008(4) C59 0.031(5) 0.022(5) 0.022(4) 0.011(4) 0.008(4) 0.010(4) C60 0.024(5) 0.033(5) 0.041(5) 0.011(5) 0.012(4) 0.005(4) C61 0.030(6) 0.044(6) 0.061(7) 0.012(6) -0.002(5) 0.004(5) C62 0.040(5) 0.024(5) 0.041(5) 0.019(4) 0.029(5) 0.011(4) C63 0.034(5) 0.023(5) 0.050(6) 0.018(4) 0.023(5) 0.012(4) C64 0.065(7) 0.051(6) 0.062(7) 0.040(6) 0.047(6) 0.036(5) C65 0.073(8) 0.043(6) 0.073(7) 0.034(6) 0.055(7) 0.035(5) C66 0.031(5) 0.023(5) 0.029(5) 0.011(4) 0.021(4) 0.010(4) C67 0.025(5) 0.019(4) 0.026(5) 0.009(4) 0.009(4) 0.004(4) C68 0.032(5) 0.033(5) 0.035(5) 0.015(4) 0.016(4) 0.015(4) C69 0.036(6) 0.027(5) 0.044(6) 0.007(5) 0.012(5) 0.014(4) C70 0.025(5) 0.033(5) 0.025(5) 0.002(4) 0.009(4) 0.013(4) C71 0.035(6) 0.030(6) 0.059(7) -0.006(5) 0.007(5) -0.011(5) C72 0.032(8) 0.060(10) 0.058(10) 0.030(8) 0.003(7) -0.010(7) C73 0.109(9) 0.108(9) 0.119(9) 0.046(7) 0.035(6) 0.001(6) C72' 0.032(8) 0.060(10) 0.058(10) 0.030(8) 0.003(7) -0.010(7) C73' 0.109(9) 0.108(9) 0.119(9) 0.046(7) 0.035(6) 0.001(6) N5 0.019(4) 0.025(4) 0.039(4) 0.017(4) 0.011(3) 0.001(3) C74 0.034(6) 0.036(6) 0.040(6) 0.021(5) -0.004(5) -0.018(4) C75 0.068(7) 0.032(6) 0.036(6) 0.013(5) 0.014(5) -0.014(5) C76 0.113(10) 0.044(7) 0.030(6) 0.018(5) 0.003(7) -0.033(7) C77 0.200(16) 0.040(7) 0.051(7) -0.001(6) 0.068(10) -0.018(8) C78 0.022(5) 0.022(5) 0.035(5) 0.011(4) 0.012(4) -0.003(4) C79 0.039(6) 0.034(5) 0.050(6) 0.019(5) 0.025(5) 0.003(4) C80 0.046(6) 0.046(6) 0.069(7) 0.035(6) 0.021(6) -0.005(5) C81 0.055(7) 0.061(7) 0.080(8) 0.050(7) 0.022(6) -0.002(6) C82 0.024(5) 0.024(5) 0.027(5) 0.010(4) 0.008(4) 0.007(4) C83 0.028(5) 0.026(5) 0.025(5) 0.011(4) 0.006(4) 0.003(4) C84 0.052(6) 0.040(6) 0.037(5) 0.022(5) 0.029(5) 0.022(5) C85 0.062(7) 0.040(6) 0.033(5) 0.022(5) 0.003(5) -0.004(5) C86 0.029(6) 0.052(7) 0.099(9) 0.059(7) 0.036(6) 0.018(5) C87 0.068(8) 0.021(5) 0.094(9) 0.000(6) 0.064(7) 0.001(5) C88 0.121(17) 0.036(13) 0.14(2) 0.027(16) 0.109(18) 0.010(13) C89 0.084(14) 0.050(10) 0.089(13) 0.029(12) 0.051(13) 0.020(10) C88' 0.121(17) 0.036(13) 0.14(2) 0.027(16) 0.109(18) 0.010(13) C89' 0.084(14) 0.050(10) 0.089(13) 0.029(12) 0.051(13) 0.020(10) N6 0.030(4) 0.023(4) 0.027(4) 0.012(3) 0.016(3) 0.006(3) C90 0.041(11) 0.011(9) 0.036(10) 0.008(8) 0.021(9) -0.001(8) C91 0.046(19) 0.028(15) 0.028(14) -0.011(11) 0.006(12) 0.017(12) C92 0.042(14) 0.034(13) 0.034(13) 0.018(10) 0.010(11) -0.001(10) C93 0.042(13) 0.045(14) 0.029(11) 0.001(10) 0.013(10) -0.017(10) C94 0.031(10) 0.022(9) 0.021(9) 0.009(8) 0.020(8) 0.007(7) C95 0.031(19) 0.023(14) 0.031(18) 0.014(11) 0.019(13) -0.008(11) C96 0.036(11) 0.022(10) 0.039(11) 0.016(9) 0.022(9) 0.014(8) C97 0.017(14) 0.08(2) 0.029(15) 0.020(14) 0.007(11) -0.019(14) C98 0.017(10) 0.040(12) 0.023(9) 0.001(9) 0.014(8) -0.006(9) C99 0.026(12) 0.058(16) 0.037(12) 0.028(13) 0.002(10) -0.013(11) C100 0.04(2) 0.05(2) 0.07(2) -0.046(15) 0.033(16) -0.031(14) C101 0.046(15) 0.067(17) 0.076(17) 0.023(14) 0.015(13) 0.043(13) C102 0.029(11) 0.031(10) 0.030(10) 0.017(9) 0.003(9) 0.005(8) C103 0.034(15) 0.081(17) 0.055(17) 0.050(15) 0.028(12) 0.033(13) C104 0.036(14) 0.060(15) 0.057(17) 0.043(15) 0.010(12) 0.021(11) C105 0.042(15) 0.15(3) 0.055(16) 0.058(18) 0.020(13) 0.049(17) N6' 0.030(4) 0.023(4) 0.027(4) 0.012(3) 0.016(3) 0.006(3) C90' 0.040(11) 0.021(10) 0.034(10) 0.007(9) 0.020(9) 0.002(8) C91' 0.05(2) 0.023(14) 0.048(16) -0.007(12) 0.013(13) 0.005(11) C92' 0.063(17) 0.050(17) 0.07(2) 0.001(16) 0.039(17) -0.037(13) C93' 0.10(2) 0.051(15) 0.068(17) -0.005(13) 0.044(16) -0.039(14) C94' 0.044(11) 0.035(11) 0.026(10) 0.020(9) 0.015(9) -0.005(9) C95' 0.037(16) 0.04(2) 0.019(16) 0.010(11) 0.009(13) -0.003(17) C96' 0.032(11) 0.035(11) 0.039(12) 0.019(10) 0.008(9) 0.011(9) C97' 0.04(2) 0.06(2) 0.022(14) 0.001(12) 0.026(12) -0.006(17) C98' 0.018(10) 0.028(10) 0.037(11) 0.016(9) 0.012(8) 0.003(8) C99' 0.017(10) 0.044(13) 0.040(12) 0.031(12) 0.010(9) 0.010(9) C10A 0.025(13) 0.015(11) 0.004(10) 0.006(10) 0.006(9) 0.003(8) C10B 0.014(10) 0.043(12) 0.036(11) 0.001(10) 0.006(8) -0.019(9) C10C 0.020(9) 0.039(11) 0.040(11) 0.024(9) 0.018(9) 0.021(8) C10D 0.037(14) 0.056(14) 0.039(14) 0.031(12) 0.019(11) 0.027(12) C10E 0.041(15) 0.066(16) 0.051(16) 0.028(14) 0.026(13) 0.011(12) C10F 0.068(18) 0.095(19) 0.040(14) 0.038(14) 0.009(13) 0.042(16) Cl10 0.092(2) 0.080(2) 0.074(2) 0.0535(18) 0.0569(18) 0.0593(18) Cl11 0.0606(17) 0.0383(14) 0.0402(14) 0.0112(12) 0.0179(13) 0.0185(12) C106 0.087(9) 0.101(10) 0.049(7) 0.041(7) 0.026(7) 0.054(8) C107 0.066(5) 0.064(5) 0.048(4) 0.031(4) 0.047(4) 0.045(4) Cl12 0.066(5) 0.064(5) 0.048(4) 0.031(4) 0.047(4) 0.045(4) Cl13 0.066(5) 0.064(5) 0.048(4) 0.031(4) 0.047(4) 0.045(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C3 2.027(6) . ? Pt1 C2 2.099(6) . ? Pt1 C1 2.109(6) . ? Pt1 Cl3 2.3225(17) . ? Pt1 Cl2 2.3259(17) . ? Pt1 Cl1 2.4102(17) . ? C1 F3 1.314(6) . ? C1 F1 1.336(6) . ? C1 F2 1.377(5) . ? C2 F5 1.324(6) . ? C2 F6 1.357(5) . ? C2 F4 1.399(6) . ? C3 F8 1.304(6) . ? C3 F7 1.367(5) . ? C3 F9 1.369(5) . ? Pt2 C6 2.028(6) . ? Pt2 C5 2.097(6) . ? Pt2 C4 2.107(6) . ? Pt2 Cl6 2.3251(16) . ? Pt2 Cl5 2.3297(17) . ? Pt2 Cl4 2.412(3) . ? C4 F12 1.307(6) . ? C4 F10 1.348(6) . ? C4 F11 1.354(6) . ? C5 F14 1.300(6) . ? C5 F15 1.375(6) . ? C5 F13 1.405(6) . ? C6 F17 1.300(6) . ? C6 F18 1.332(6) . ? C6 F16 1.385(6) . ? C4' F10' 1.349(6) . ? C5' F13' 1.412(7) . ? C6' F16' 1.392(6) . ? Pt3 C9 2.017(6) . ? Pt3 C7 2.099(6) . ? Pt3 C8 2.103(7) . ? Pt3 Cl8 2.3201(17) . ? Pt3 Cl9 2.3272(17) . ? Pt3 Cl7 2.436(2) . ? C7 F21 1.303(6) . ? C7 F19 1.332(6) . ? C7 F20 1.368(6) . ? C8 F23 1.307(6) . ? C8 F24 1.369(6) . ? C8 F22 1.403(6) . ? C9 F26 1.300(6) . ? C9 F27 1.352(6) . ? C9 F25 1.372(6) . ? C7' F21' 1.306(7) . ? C7' F19' 1.321(7) . ? C7' F20' 1.382(7) . ? C8' F23' 1.329(7) . ? C8' F24' 1.355(6) . ? C8' F22' 1.392(7) . ? C9' F26' 1.288(7) . ? C9' F27' 1.360(6) . ? C9' F25' 1.376(7) . ? N1 C10 1.511(8) . ? N1 C18 1.515(8) . ? N1 C22 1.517(8) . ? N1 C14 1.526(8) . ? C10 C11 1.521(9) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.529(9) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.527(9) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.510(9) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.546(10) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.486(11) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.503(10) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.524(10) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.486(10) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.521(10) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.508(10) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25' 1.442(11) . ? C24 C25 1.452(14) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C25' H25D 0.9800 . ? C25' H25E 0.9800 . ? C25' H25F 0.9800 . ? N2 C34 1.514(7) . ? N2 C38 1.526(7) . ? N2 C26 1.530(7) . ? N2 C30 1.541(7) . ? C26 C27 1.500(8) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.513(8) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.498(9) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.513(8) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.519(9) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.483(9) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.510(8) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.534(8) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.516(9) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.510(8) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.527(8) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.493(9) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? N3 C54 1.511(8) . ? N3 C42 1.516(8) . ? N3 C46 1.519(8) . ? N3 C50 1.528(8) . ? C42 C43 1.510(9) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.514(9) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.512(10) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.516(9) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.519(9) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.500(10) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C51 1.516(9) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.524(9) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.509(9) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.512(9) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.517(11) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.440(12) . ? C56 C57' 1.514(11) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C57' H57D 0.9800 . ? C57' H57E 0.9800 . ? C57' H57F 0.9800 . ? N4 C66 1.516(8) . ? N4 C58 1.521(8) . ? N4 C62 1.523(8) . ? N4 C70 1.525(8) . ? C58 C59 1.514(9) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.516(9) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.507(10) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 C63 1.505(9) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.510(9) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.527(10) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 C67 1.510(9) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.539(9) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.519(9) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C71 1.527(10) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.461(15) . ? C71 C72' 1.572(10) . ? C72 C73 1.478(18) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C72' C73' 1.550(11) . ? C72' H72C 0.9900 . ? C72' H72D 0.9900 . ? C73' H73D 0.9800 . ? C73' H73E 0.9800 . ? C73' H73F 0.9800 . ? N5 C82 1.512(8) . ? N5 C74 1.515(9) . ? N5 C86 1.516(9) . ? N5 C78 1.530(8) . ? C74 C75 1.522(10) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.530(10) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 C77 1.497(12) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 C79 1.500(9) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.530(9) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 C81 1.481(10) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 C83 1.533(9) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.519(9) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C85 1.523(10) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 C87 1.511(11) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C88 1.508(17) . ? C87 C88' 1.547(12) . ? C88 C89 1.46(2) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C88' C89' 1.535(12) . ? C88' H88C 0.9900 . ? C88' H88D 0.9900 . ? C89' H89D 0.9800 . ? C89' H89E 0.9800 . ? C89' H89F 0.9800 . ? N6 C98 1.522(9) . ? N6 C90 1.529(9) . ? N6 C102 1.536(10) . ? N6 C94 1.558(9) . ? C90 C91 1.498(13) . ? C91 C92 1.518(13) . ? C92 C93 1.498(12) . ? C94 C95 1.513(13) . ? C95 C96 1.519(13) . ? C96 C97 1.480(15) . ? C98 C99 1.519(11) . ? C99 C100 1.544(13) . ? C100 C101 1.523(13) . ? C102 C103 1.509(11) . ? C103 C104 1.537(12) . ? C104 C105 1.501(12) . ? C90' C91' 1.496(13) . ? C91' C92' 1.523(13) . ? C92' C93' 1.495(12) . ? C94' C95' 1.514(13) . ? C95' C96' 1.514(13) . ? C96' C97' 1.481(15) . ? C98' C99' 1.519(11) . ? C99' C10A 1.542(12) . ? C10A C10B 1.515(12) . ? C10C C10D 1.513(11) . ? C10D C10E 1.531(12) . ? C10E C10F 1.501(12) . ? Cl10 C106 1.726(10) . ? Cl11 C106 1.742(10) . ? C106 H10C 0.9900 . ? C106 H10D 0.9900 . ? C107 Cl13 1.67(2) . ? C107 Cl12 1.73(2) . ? C107 H10E 0.9900 . ? C107 H10F 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 C3 Pt1 C2 90.5(2) . . ? C3 Pt1 C1 92.1(2) . . ? C2 Pt1 C1 176.2(2) . . ? C3 Pt1 Cl3 94.85(15) . . ? C2 Pt1 Cl3 90.29(14) . . ? C1 Pt1 Cl3 86.67(15) . . ? C3 Pt1 Cl2 87.65(15) . . ? C2 Pt1 Cl2 90.16(14) . . ? C1 Pt1 Cl2 92.78(15) . . ? Cl3 Pt1 Cl2 177.46(7) . . ? C3 Pt1 Cl1 175.76(16) . . ? C2 Pt1 Cl1 89.49(15) . . ? C1 Pt1 Cl1 88.17(16) . . ? Cl3 Pt1 Cl1 89.39(7) . . ? Cl2 Pt1 Cl1 88.11(7) . . ? F3 C1 F1 104.8(5) . . ? F3 C1 F2 104.4(4) . . ? F1 C1 F2 102.3(5) . . ? F3 C1 Pt1 115.5(4) . . ? F1 C1 Pt1 115.8(4) . . ? F2 C1 Pt1 112.6(4) . . ? F5 C2 F6 106.3(5) . . ? F5 C2 F4 102.6(4) . . ? F6 C2 F4 101.8(4) . . ? F5 C2 Pt1 115.8(4) . . ? F6 C2 Pt1 116.7(4) . . ? F4 C2 Pt1 111.8(4) . . ? F8 C3 F7 105.3(5) . . ? F8 C3 F9 104.8(5) . . ? F7 C3 F9 102.2(5) . . ? F8 C3 Pt1 116.4(4) . . ? F7 C3 Pt1 114.4(4) . . ? F9 C3 Pt1 112.3(4) . . ? C6 Pt2 C5 90.2(2) . . ? C6 Pt2 C4 91.7(2) . . ? C5 Pt2 C4 172.3(2) . . ? C6 Pt2 Cl6 94.37(15) . . ? C5 Pt2 Cl6 87.71(16) . . ? C4 Pt2 Cl6 84.74(16) . . ? C6 Pt2 Cl5 85.98(16) . . ? C5 Pt2 Cl5 93.45(17) . . ? C4 Pt2 Cl5 94.09(16) . . ? Cl6 Pt2 Cl5 178.79(7) . . ? C6 Pt2 Cl4 175.47(17) . . ? C5 Pt2 Cl4 90.13(18) . . ? C4 Pt2 Cl4 88.6(2) . . ? Cl6 Pt2 Cl4 90.15(10) . . ? Cl5 Pt2 Cl4 89.49(10) . . ? F12 C4 F10 99.9(5) . . ? F12 C4 F11 109.4(5) . . ? F10 C4 F11 99.1(5) . . ? F12 C4 Pt2 117.8(4) . . ? F10 C4 Pt2 113.7(4) . . ? F11 C4 Pt2 114.5(4) . . ? F14 C5 F15 108.5(5) . . ? F14 C5 F13 100.2(5) . . ? F15 C5 F13 98.8(5) . . ? F14 C5 Pt2 119.7(4) . . ? F15 C5 Pt2 114.2(4) . . ? F13 C5 Pt2 112.6(4) . . ? F17 C6 F18 109.7(5) . . ? F17 C6 F16 100.8(5) . . ? F18 C6 F16 100.3(5) . . ? F17 C6 Pt2 117.1(4) . . ? F18 C6 Pt2 114.9(4) . . ? F16 C6 Pt2 111.8(4) . . ? C9 Pt3 C7 94.4(2) . . ? C9 Pt3 C8 90.7(2) . . ? C7 Pt3 C8 173.6(2) . . ? C9 Pt3 Cl8 87.45(18) . . ? C7 Pt3 Cl8 91.73(17) . . ? C8 Pt3 Cl8 92.39(18) . . ? C9 Pt3 Cl9 93.05(18) . . ? C7 Pt3 Cl9 87.02(17) . . ? C8 Pt3 Cl9 88.81(18) . . ? Cl8 Pt3 Cl9 178.69(9) . . ? C9 Pt3 Cl7 174.64(19) . . ? C7 Pt3 Cl7 88.46(18) . . ? C8 Pt3 Cl7 86.75(18) . . ? Cl8 Pt3 Cl7 87.94(9) . . ? Cl9 Pt3 Cl7 91.63(9) . . ? F21 C7 F19 105.5(5) . . ? F21 C7 F20 108.1(5) . . ? F19 C7 F20 101.7(5) . . ? F21 C7 Pt3 114.3(4) . . ? F19 C7 Pt3 115.2(4) . . ? F20 C7 Pt3 111.1(4) . . ? F23 C8 F24 107.7(6) . . ? F23 C8 F22 101.6(6) . . ? F24 C8 F22 98.9(5) . . ? F23 C8 Pt3 119.2(5) . . ? F24 C8 Pt3 113.5(4) . . ? F22 C8 Pt3 113.4(4) . . ? F26 C9 F27 106.4(6) . . ? F26 C9 F25 103.2(6) . . ? F27 C9 F25 102.9(5) . . ? F26 C9 Pt3 116.2(5) . . ? F27 C9 Pt3 113.6(4) . . ? F25 C9 Pt3 113.3(4) . . ? F21' C7' F19' 104.1(7) . . ? F21' C7' F20' 104.2(7) . . ? F19' C7' F20' 102.2(7) . . ? F23' C8' F24' 106.5(8) . . ? F23' C8' F22' 99.5(7) . . ? F24' C8' F22' 102.2(7) . . ? F26' C9' F27' 107.8(8) . . ? F26' C9' F25' 102.8(8) . . ? F27' C9' F25' 101.5(7) . . ? C10 N1 C18 111.3(6) . . ? C10 N1 C22 110.4(6) . . ? C18 N1 C22 105.6(6) . . ? C10 N1 C14 106.6(5) . . ? C18 N1 C14 111.6(6) . . ? C22 N1 C14 111.4(6) . . ? N1 C10 C11 116.8(6) . . ? N1 C10 H10A 108.1 . . ? C11 C10 H10A 108.1 . . ? N1 C10 H10B 108.1 . . ? C11 C10 H10B 108.1 . . ? H10A C10 H10B 107.3 . . ? C10 C11 C12 110.2(6) . . ? C10 C11 H11A 109.6 . . ? C12 C11 H11A 109.6 . . ? C10 C11 H11B 109.6 . . ? C12 C11 H11B 109.6 . . ? H11A C11 H11B 108.1 . . ? C13 C12 C11 113.8(6) . . ? C13 C12 H12A 108.8 . . ? C11 C12 H12A 108.8 . . ? C13 C12 H12B 108.8 . . ? C11 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 N1 114.5(6) . . ? C15 C14 H14A 108.6 . . ? N1 C14 H14A 108.6 . . ? C15 C14 H14B 108.6 . . ? N1 C14 H14B 108.6 . . ? H14A C14 H14B 107.6 . . ? C14 C15 C16 110.2(7) . . ? C14 C15 H15A 109.6 . . ? C16 C15 H15A 109.6 . . ? C14 C15 H15B 109.6 . . ? C16 C15 H15B 109.6 . . ? H15A C15 H15B 108.1 . . ? C17 C16 C15 112.9(8) . . ? C17 C16 H16A 109.0 . . ? C15 C16 H16A 109.0 . . ? C17 C16 H16B 109.0 . . ? C15 C16 H16B 109.0 . . ? H16A C16 H16B 107.8 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 N1 117.1(6) . . ? C19 C18 H18A 108.0 . . ? N1 C18 H18A 108.0 . . ? C19 C18 H18B 108.0 . . ? N1 C18 H18B 108.0 . . ? H18A C18 H18B 107.3 . . ? C18 C19 C20 109.5(7) . . ? C18 C19 H19A 109.8 . . ? C20 C19 H19A 109.8 . . ? C18 C19 H19B 109.8 . . ? C20 C19 H19B 109.8 . . ? H19A C19 H19B 108.2 . . ? C21 C20 C19 113.1(8) . . ? C21 C20 H20A 109.0 . . ? C19 C20 H20A 109.0 . . ? C21 C20 H20B 109.0 . . ? C19 C20 H20B 109.0 . . ? H20A C20 H20B 107.8 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N1 C22 C23 116.5(6) . . ? N1 C22 H22A 108.2 . . ? C23 C22 H22A 108.2 . . ? N1 C22 H22B 108.2 . . ? C23 C22 H22B 108.2 . . ? H22A C22 H22B 107.3 . . ? C24 C23 C22 112.1(7) . . ? C24 C23 H23A 109.2 . . ? C22 C23 H23A 109.2 . . ? C24 C23 H23B 109.2 . . ? C22 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? C25' C24 C25 100.5(13) . . ? C25' C24 C23 119.5(11) . . ? C25 C24 C23 117.1(10) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C25' H25D 109.5 . . ? C24 C25' H25E 109.5 . . ? H25D C25' H25E 109.5 . . ? C24 C25' H25F 109.5 . . ? H25D C25' H25F 109.5 . . ? H25E C25' H25F 109.5 . . ? C34 N2 C38 111.6(5) . . ? C34 N2 C26 111.5(5) . . ? C38 N2 C26 106.3(5) . . ? C34 N2 C30 106.2(5) . . ? C38 N2 C30 111.2(5) . . ? C26 N2 C30 110.1(5) . . ? C27 C26 N2 116.3(6) . . ? C27 C26 H26A 108.2 . . ? N2 C26 H26A 108.2 . . ? C27 C26 H26B 108.2 . . ? N2 C26 H26B 108.2 . . ? H26A C26 H26B 107.4 . . ? C26 C27 C28 110.7(6) . . ? C26 C27 H27A 109.5 . . ? C28 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C28 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C29 C28 C27 114.0(7) . . ? C29 C28 H28A 108.8 . . ? C27 C28 H28A 108.8 . . ? C29 C28 H28B 108.8 . . ? C27 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 N2 115.1(6) . . ? C31 C30 H30A 108.5 . . ? N2 C30 H30A 108.5 . . ? C31 C30 H30B 108.5 . . ? N2 C30 H30B 108.5 . . ? H30A C30 H30B 107.5 . . ? C30 C31 C32 110.1(7) . . ? C30 C31 H31A 109.6 . . ? C32 C31 H31A 109.6 . . ? C30 C31 H31B 109.6 . . ? C32 C31 H31B 109.6 . . ? H31A C31 H31B 108.2 . . ? C33 C32 C31 114.6(8) . . ? C33 C32 H32A 108.6 . . ? C31 C32 H32A 108.6 . . ? C33 C32 H32B 108.6 . . ? C31 C32 H32B 108.6 . . ? H32A C32 H32B 107.6 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 N2 115.9(5) . . ? C35 C34 H34A 108.3 . . ? N2 C34 H34A 108.3 . . ? C35 C34 H34B 108.3 . . ? N2 C34 H34B 108.3 . . ? H34A C34 H34B 107.4 . . ? C34 C35 C36 109.6(6) . . ? C34 C35 H35A 109.8 . . ? C36 C35 H35A 109.8 . . ? C34 C35 H35B 109.8 . . ? C36 C35 H35B 109.8 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C35 113.4(7) . . ? C37 C36 H36A 108.9 . . ? C35 C36 H36A 108.9 . . ? C37 C36 H36B 108.9 . . ? C35 C36 H36B 108.9 . . ? H36A C36 H36B 107.7 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 N2 116.1(5) . . ? C39 C38 H38A 108.3 . . ? N2 C38 H38A 108.3 . . ? C39 C38 H38B 108.3 . . ? N2 C38 H38B 108.3 . . ? H38A C38 H38B 107.4 . . ? C38 C39 C40 110.0(6) . . ? C38 C39 H39A 109.7 . . ? C40 C39 H39A 109.7 . . ? C38 C39 H39B 109.7 . . ? C40 C39 H39B 109.7 . . ? H39A C39 H39B 108.2 . . ? C41 C40 C39 114.0(6) . . ? C41 C40 H40A 108.7 . . ? C39 C40 H40A 108.7 . . ? C41 C40 H40B 108.7 . . ? C39 C40 H40B 108.7 . . ? H40A C40 H40B 107.6 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C54 N3 C42 111.6(6) . . ? C54 N3 C46 108.3(6) . . ? C42 N3 C46 109.0(5) . . ? C54 N3 C50 108.5(5) . . ? C42 N3 C50 108.7(5) . . ? C46 N3 C50 110.8(5) . . ? C43 C42 N3 116.1(6) . . ? C43 C42 H42A 108.3 . . ? N3 C42 H42A 108.3 . . ? C43 C42 H42B 108.3 . . ? N3 C42 H42B 108.3 . . ? H42A C42 H42B 107.4 . . ? C42 C43 C44 110.4(6) . . ? C42 C43 H43A 109.6 . . ? C44 C43 H43A 109.6 . . ? C42 C43 H43B 109.6 . . ? C44 C43 H43B 109.6 . . ? H43A C43 H43B 108.1 . . ? C45 C44 C43 112.3(7) . . ? C45 C44 H44A 109.1 . . ? C43 C44 H44A 109.1 . . ? C45 C44 H44B 109.1 . . ? C43 C44 H44B 109.1 . . ? H44A C44 H44B 107.9 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 N3 116.0(6) . . ? C47 C46 H46A 108.3 . . ? N3 C46 H46A 108.3 . . ? C47 C46 H46B 108.3 . . ? N3 C46 H46B 108.3 . . ? H46A C46 H46B 107.4 . . ? C46 C47 C48 110.3(7) . . ? C46 C47 H47A 109.6 . . ? C48 C47 H47A 109.6 . . ? C46 C47 H47B 109.6 . . ? C48 C47 H47B 109.6 . . ? H47A C47 H47B 108.1 . . ? C49 C48 C47 112.2(7) . . ? C49 C48 H48A 109.2 . . ? C47 C48 H48A 109.2 . . ? C49 C48 H48B 109.2 . . ? C47 C48 H48B 109.2 . . ? H48A C48 H48B 107.9 . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C51 C50 N3 116.4(6) . . ? C51 C50 H50A 108.2 . . ? N3 C50 H50A 108.2 . . ? C51 C50 H50B 108.2 . . ? N3 C50 H50B 108.2 . . ? H50A C50 H50B 107.3 . . ? C50 C51 C52 109.6(6) . . ? C50 C51 H51A 109.7 . . ? C52 C51 H51A 109.7 . . ? C50 C51 H51B 109.7 . . ? C52 C51 H51B 109.7 . . ? H51A C51 H51B 108.2 . . ? C53 C52 C51 112.2(6) . . ? C53 C52 H52A 109.2 . . ? C51 C52 H52A 109.2 . . ? C53 C52 H52B 109.2 . . ? C51 C52 H52B 109.2 . . ? H52A C52 H52B 107.9 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? N3 C54 C55 116.6(6) . . ? N3 C54 H54A 108.1 . . ? C55 C54 H54A 108.1 . . ? N3 C54 H54B 108.1 . . ? C55 C54 H54B 108.1 . . ? H54A C54 H54B 107.3 . . ? C54 C55 C56 111.4(7) . . ? C54 C55 H55A 109.3 . . ? C56 C55 H55A 109.3 . . ? C54 C55 H55B 109.3 . . ? C56 C55 H55B 109.3 . . ? H55A C55 H55B 108.0 . . ? C57 C56 C57' 63.4(13) . . ? C57 C56 C55 117.2(9) . . ? C57' C56 C55 92.3(13) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C57' H57D 109.5 . . ? C56 C57' H57E 109.5 . . ? H57D C57' H57E 109.5 . . ? C56 C57' H57F 109.5 . . ? H57D C57' H57F 109.5 . . ? H57E C57' H57F 109.5 . . ? C66 N4 C58 110.1(5) . . ? C66 N4 C62 106.9(5) . . ? C58 N4 C62 110.4(5) . . ? C66 N4 C70 112.1(6) . . ? C58 N4 C70 106.5(5) . . ? C62 N4 C70 110.9(6) . . ? C59 C58 N4 116.6(6) . . ? C59 C58 H58A 108.1 . . ? N4 C58 H58A 108.1 . . ? C59 C58 H58B 108.1 . . ? N4 C58 H58B 108.1 . . ? H58A C58 H58B 107.3 . . ? C58 C59 C60 110.2(6) . . ? C58 C59 H59A 109.6 . . ? C60 C59 H59A 109.6 . . ? C58 C59 H59B 109.6 . . ? C60 C59 H59B 109.6 . . ? H59A C59 H59B 108.1 . . ? C61 C60 C59 112.7(7) . . ? C61 C60 H60A 109.0 . . ? C59 C60 H60A 109.0 . . ? C61 C60 H60B 109.0 . . ? C59 C60 H60B 109.0 . . ? H60A C60 H60B 107.8 . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C63 C62 N4 114.6(6) . . ? C63 C62 H62A 108.6 . . ? N4 C62 H62A 108.6 . . ? C63 C62 H62B 108.6 . . ? N4 C62 H62B 108.6 . . ? H62A C62 H62B 107.6 . . ? C62 C63 C64 110.6(7) . . ? C62 C63 H63A 109.5 . . ? C64 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? C64 C63 H63B 109.5 . . ? H63A C63 H63B 108.1 . . ? C63 C64 C65 112.1(7) . . ? C63 C64 H64A 109.2 . . ? C65 C64 H64A 109.2 . . ? C63 C64 H64B 109.2 . . ? C65 C64 H64B 109.2 . . ? H64A C64 H64B 107.9 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C67 C66 N4 117.0(6) . . ? C67 C66 H66A 108.0 . . ? N4 C66 H66A 108.0 . . ? C67 C66 H66B 108.0 . . ? N4 C66 H66B 108.0 . . ? H66A C66 H66B 107.3 . . ? C66 C67 C68 109.3(6) . . ? C66 C67 H67A 109.8 . . ? C68 C67 H67A 109.8 . . ? C66 C67 H67B 109.8 . . ? C68 C67 H67B 109.8 . . ? H67A C67 H67B 108.3 . . ? C69 C68 C67 113.2(7) . . ? C69 C68 H68A 108.9 . . ? C67 C68 H68A 108.9 . . ? C69 C68 H68B 108.9 . . ? C67 C68 H68B 108.9 . . ? H68A C68 H68B 107.8 . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? N4 C70 C71 114.8(7) . . ? N4 C70 H70A 108.6 . . ? C71 C70 H70A 108.6 . . ? N4 C70 H70B 108.6 . . ? C71 C70 H70B 108.6 . . ? H70A C70 H70B 107.5 . . ? C72 C71 C70 121.5(11) . . ? C72 C71 C72' 69.8(11) . . ? C70 C71 C72' 106.4(9) . . ? C71 C72 C73 118.0(19) . . ? C71 C72 H72A 107.8 . . ? C73 C72 H72A 107.8 . . ? C71 C72 H72B 107.8 . . ? C73 C72 H72B 107.8 . . ? H72A C72 H72B 107.1 . . ? C72 C73 H73A 109.5 . . ? C72 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C72 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C73' C72' C71 129.9(15) . . ? C73' C72' H72C 104.8 . . ? C71 C72' H72C 104.8 . . ? C73' C72' H72D 104.8 . . ? C71 C72' H72D 104.8 . . ? H72C C72' H72D 105.8 . . ? C72' C73' H73D 109.5 . . ? C72' C73' H73E 109.5 . . ? H73D C73' H73E 109.5 . . ? C72' C73' H73F 109.5 . . ? H73D C73' H73F 109.5 . . ? H73E C73' H73F 109.5 . . ? C82 N5 C74 110.9(6) . . ? C82 N5 C86 112.2(6) . . ? C74 N5 C86 107.3(6) . . ? C82 N5 C78 104.9(5) . . ? C74 N5 C78 111.1(6) . . ? C86 N5 C78 110.5(6) . . ? N5 C74 C75 116.8(7) . . ? N5 C74 H74A 108.1 . . ? C75 C74 H74A 108.1 . . ? N5 C74 H74B 108.1 . . ? C75 C74 H74B 108.1 . . ? H74A C74 H74B 107.3 . . ? C74 C75 C76 111.4(8) . . ? C74 C75 H75A 109.3 . . ? C76 C75 H75A 109.3 . . ? C74 C75 H75B 109.3 . . ? C76 C75 H75B 109.3 . . ? H75A C75 H75B 108.0 . . ? C77 C76 C75 113.1(9) . . ? C77 C76 H76A 109.0 . . ? C75 C76 H76A 109.0 . . ? C77 C76 H76B 109.0 . . ? C75 C76 H76B 109.0 . . ? H76A C76 H76B 107.8 . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C79 C78 N5 115.4(6) . . ? C79 C78 H78A 108.4 . . ? N5 C78 H78A 108.4 . . ? C79 C78 H78B 108.4 . . ? N5 C78 H78B 108.4 . . ? H78A C78 H78B 107.5 . . ? C78 C79 C80 109.9(7) . . ? C78 C79 H79A 109.7 . . ? C80 C79 H79A 109.7 . . ? C78 C79 H79B 109.7 . . ? C80 C79 H79B 109.7 . . ? H79A C79 H79B 108.2 . . ? C81 C80 C79 113.7(8) . . ? C81 C80 H80A 108.8 . . ? C79 C80 H80A 108.8 . . ? C81 C80 H80B 108.8 . . ? C79 C80 H80B 108.8 . . ? H80A C80 H80B 107.7 . . ? C80 C81 H81A 109.5 . . ? C80 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C80 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? N5 C82 C83 117.2(6) . . ? N5 C82 H82A 108.0 . . ? C83 C82 H82A 108.0 . . ? N5 C82 H82B 108.0 . . ? C83 C82 H82B 108.0 . . ? H82A C82 H82B 107.2 . . ? C84 C83 C82 107.8(6) . . ? C84 C83 H83A 110.1 . . ? C82 C83 H83A 110.1 . . ? C84 C83 H83B 110.1 . . ? C82 C83 H83B 110.1 . . ? H83A C83 H83B 108.5 . . ? C83 C84 C85 112.8(7) . . ? C83 C84 H84A 109.0 . . ? C85 C84 H84A 109.0 . . ? C83 C84 H84B 109.0 . . ? C85 C84 H84B 109.0 . . ? H84A C84 H84B 107.8 . . ? C84 C85 H85A 109.5 . . ? C84 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C84 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C87 C86 N5 115.2(7) . . ? C87 C86 H86A 108.5 . . ? N5 C86 H86A 108.5 . . ? C87 C86 H86B 108.5 . . ? N5 C86 H86B 108.5 . . ? H86A C86 H86B 107.5 . . ? C88 C87 C86 119.4(15) . . ? C88 C87 C88' 21.1(18) . . ? C86 C87 C88' 99.1(12) . . ? C89 C88 C87 113(2) . . ? C89 C88 H88A 109.0 . . ? C87 C88 H88A 109.0 . . ? C89 C88 H88B 109.0 . . ? C87 C88 H88B 109.0 . . ? H88A C88 H88B 107.8 . . ? C88 C89 H89A 109.5 . . ? C88 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C88 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C89' C88' C87 110.2(17) . . ? C89' C88' H88C 109.6 . . ? C87 C88' H88C 109.6 . . ? C89' C88' H88D 109.6 . . ? C87 C88' H88D 109.6 . . ? H88C C88' H88D 108.1 . . ? C88' C89' H89D 109.5 . . ? C88' C89' H89E 109.5 . . ? H89D C89' H89E 109.5 . . ? C88' C89' H89F 109.5 . . ? H89D C89' H89F 109.5 . . ? H89E C89' H89F 109.5 . . ? C98 N6 C90 112.0(8) . . ? C98 N6 C102 109.5(8) . . ? C90 N6 C102 111.6(8) . . ? C98 N6 C94 109.6(7) . . ? C90 N6 C94 107.7(7) . . ? C102 N6 C94 106.2(7) . . ? C91 C90 N6 115.2(10) . . ? C90 C91 C92 112.2(14) . . ? C93 C92 C91 113.7(12) . . ? C95 C94 N6 115.3(10) . . ? C94 C95 C96 110.0(14) . . ? C97 C96 C95 116.4(16) . . ? C99 C98 N6 115.4(9) . . ? C98 C99 C100 109.8(12) . . ? C101 C100 C99 112.7(14) . . ? C103 C102 N6 116.5(9) . . ? C102 C103 C104 108.5(10) . . ? C105 C104 C103 112.4(12) . . ? C90' C91' C92' 111.0(13) . . ? C93' C92' C91' 114.1(13) . . ? C94' C95' C96' 111.0(14) . . ? C97' C96' C95' 116.3(15) . . ? C98' C99' C10A 109.2(10) . . ? C10B C10A C99' 114.1(12) . . ? C10C C10D C10E 109.7(11) . . ? C10F C10E C10D 112.3(12) . . ? Cl10 C106 Cl11 113.3(6) . . ? Cl10 C106 H10C 108.9 . . ? Cl11 C106 H10C 108.9 . . ? Cl10 C106 H10D 108.9 . . ? Cl11 C106 H10D 108.9 . . ? H10C C106 H10D 107.7 . . ? Cl13 C107 Cl12 118.2(16) . . ? Cl13 C107 H10E 107.8 . . ? Cl12 C107 H10E 107.8 . . ? Cl13 C107 H10F 107.8 . . ? Cl12 C107 H10F 107.8 . . ? H10E C107 H10F 107.1 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.992 _refine_diff_density_min -1.354 _refine_diff_density_rms 0.148