# 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_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email hoberg@uwyo.edu _publ_contact_author_name J.Hoberg loop_ _publ_author_name 'Jianqiang Huo' N.Arulsamy J.Hoberg data_jh03 _database_code_depnum_ccdc_archive 'CCDC 818407' #TrackingRef '- 6b.cif' #===================================================================== _vrf_PLAT_221_jh03 ; PROBLEM: Large Solvent/Anion Cl Ueq(max)/Ueq(min) ... 8.36 Ratio RESPONSE: Some of the solvated dichloromethane molecules are heavily disorded. Despite best efforts no better model could be applied. However, there is no question regarding the exact identity of the Cl atoms from other experimental data. ; #===================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '3(C33 H23 Cl N3 Pt), 3(C24 B F20), 5(C Cl2)' _chemical_formula_sum 'C176 H69 B3 Cl13 F60 N9 Pt3' _chemical_formula_weight 4527.95 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' B B 0.0013 0.0007 '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 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 20.2865(2) _cell_length_b 20.6820(2) _cell_length_c 24.1236(3) _cell_angle_alpha 70.518(1) _cell_angle_beta 88.052(1) _cell_angle_gamma 61.188(1) _cell_volume 8261.71(15) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9942 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 25.19 _exptl_crystal_description rectangular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.820 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4396 _exptl_absorpt_coefficient_mu 2.870 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4556 _exptl_absorpt_correction_T_max 0.6928 _exptl_absorpt_process_details 'SADABS (Bruker AXS Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 125897 _diffrn_reflns_av_R_equivalents 0.0826 _diffrn_reflns_av_sigmaI/netI 0.1089 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 28.70 _reflns_number_total 42575 _reflns_number_gt 25651 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+19.0104P] 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 42575 _refine_ls_number_parameters 2339 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1282 _refine_ls_R_factor_gt 0.0665 _refine_ls_wR_factor_ref 0.1992 _refine_ls_wR_factor_gt 0.1673 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.043 _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 0.212089(17) 0.704515(18) 0.581386(16) 0.03088(9) Uani 1 1 d . . . Cl1 Cl 0.15005(13) 0.64441(14) 0.56263(11) 0.0411(5) Uani 1 1 d . . . N1 N 0.2002(4) 0.6870(4) 0.6676(3) 0.0356(17) Uani 1 1 d . . . N2 N 0.2634(4) 0.7565(4) 0.5967(3) 0.0304(16) Uani 1 1 d . . . N3 N 0.2410(4) 0.7373(4) 0.5001(3) 0.0320(17) Uani 1 1 d . . . C1 C 0.0956(6) 0.5600(6) 0.7729(5) 0.048(3) Uani 1 1 d . . . H1A H 0.0940 0.5685 0.7316 0.058 Uiso 1 1 calc R . . C2 C 0.0644(7) 0.5178(7) 0.8081(5) 0.057(3) Uani 1 1 d . . . H2A H 0.0440 0.4949 0.7909 0.068 Uiso 1 1 calc R . . C3 C 0.0614(7) 0.5076(7) 0.8656(5) 0.058(3) Uani 1 1 d . . . H3A H 0.0375 0.4801 0.8884 0.070 Uiso 1 1 calc R . . C4 C 0.0945(8) 0.5386(8) 0.8912(6) 0.073(4) Uani 1 1 d . . . H4A H 0.0934 0.5315 0.9321 0.088 Uiso 1 1 calc R . . C5 C 0.1291(7) 0.5797(7) 0.8578(5) 0.060(3) Uani 1 1 d . . . H5A H 0.1517 0.5999 0.8761 0.072 Uiso 1 1 calc R . . C6 C 0.1304(5) 0.5909(5) 0.7990(5) 0.040(2) Uani 1 1 d . . . C7 C 0.1687(5) 0.6472(5) 0.7018(4) 0.036(2) Uani 1 1 d . . . H7A H 0.1481 0.6246 0.6843 0.043 Uiso 1 1 calc R . . C8 C 0.1642(5) 0.6366(5) 0.7625(4) 0.037(2) Uani 1 1 d . . . C9 C 0.1936(6) 0.6727(6) 0.7859(5) 0.044(2) Uani 1 1 d . . . H9A H 0.1908 0.6693 0.8260 0.053 Uiso 1 1 calc R . . C10 C 0.2268(5) 0.7135(6) 0.7503(4) 0.043(2) Uani 1 1 d . . . H10A H 0.2475 0.7367 0.7669 0.051 Uiso 1 1 calc R . . C11 C 0.2304(5) 0.7212(5) 0.6915(4) 0.036(2) Uani 1 1 d . . . C12 C 0.2668(4) 0.7588(5) 0.6511(4) 0.035(2) Uani 1 1 d . . . C13 C 0.3046(5) 0.7974(5) 0.6620(4) 0.037(2) Uani 1 1 d . . . H13A H 0.3086 0.7999 0.7003 0.044 Uiso 1 1 calc R . . C14 C 0.3351(5) 0.8308(5) 0.6179(4) 0.035(2) Uani 1 1 d . . . C15 C 0.3736(5) 0.8732(5) 0.6276(4) 0.042(2) Uani 1 1 d . . . C16 C 0.3569(6) 0.9051(6) 0.6727(5) 0.050(3) Uani 1 1 d . . . H16A H 0.3215 0.8993 0.6978 0.060 Uiso 1 1 calc R . . C17 C 0.3926(6) 0.9453(6) 0.6804(6) 0.054(3) Uani 1 1 d . . . H17A H 0.3817 0.9660 0.7114 0.065 Uiso 1 1 calc R . . C18 C 0.4422(7) 0.9555(7) 0.6449(6) 0.061(3) Uani 1 1 d . . . H18A H 0.4657 0.9833 0.6508 0.073 Uiso 1 1 calc R . . C19 C 0.4585(7) 0.9254(7) 0.6002(5) 0.061(3) Uani 1 1 d . . . H19A H 0.4928 0.9332 0.5747 0.073 Uiso 1 1 calc R . . C20 C 0.4254(6) 0.8838(6) 0.5917(5) 0.049(3) Uani 1 1 d . . . H20A H 0.4381 0.8623 0.5612 0.059 Uiso 1 1 calc R . . C21 C 0.3319(4) 0.8240(5) 0.5625(4) 0.034(2) Uani 1 1 d . . . H21A H 0.3545 0.8451 0.5318 0.041 Uiso 1 1 calc R . . C22 C 0.2947(5) 0.7853(5) 0.5528(4) 0.036(2) Uani 1 1 d . . . C23 C 0.2829(4) 0.7737(4) 0.4980(4) 0.033(2) Uani 1 1 d . . . C24 C 0.3102(5) 0.7976(5) 0.4460(5) 0.038(2) Uani 1 1 d . . . H24A H 0.3408 0.8211 0.4448 0.046 Uiso 1 1 calc R . . C25 C 0.2928(5) 0.7870(5) 0.3958(4) 0.0333(19) Uani 1 1 d . . . H25A H 0.3121 0.8031 0.3605 0.040 Uiso 1 1 calc R . . C26 C 0.2478(4) 0.7536(4) 0.3959(4) 0.0307(19) Uani 1 1 d . . . C27 C 0.2242(4) 0.7282(5) 0.4510(4) 0.0311(19) Uani 1 1 d . . . H27A H 0.1947 0.7032 0.4532 0.037 Uiso 1 1 calc R . . C28 C 0.2255(5) 0.7450(5) 0.3429(4) 0.0303(18) Uani 1 1 d . . . C29 C 0.2427(5) 0.7774(5) 0.2880(4) 0.038(2) Uani 1 1 d . . . H29A H 0.2698 0.8049 0.2850 0.046 Uiso 1 1 calc R . . C30 C 0.2210(5) 0.7704(5) 0.2371(4) 0.044(2) Uani 1 1 d . . . H30A H 0.2346 0.7917 0.2002 0.053 Uiso 1 1 calc R . . C31 C 0.1798(5) 0.7325(5) 0.2398(5) 0.043(2) Uani 1 1 d . . . H31A H 0.1639 0.7289 0.2049 0.051 Uiso 1 1 calc R . . C32 C 0.1618(6) 0.6998(6) 0.2945(5) 0.048(3) Uani 1 1 d . . . H32A H 0.1341 0.6730 0.2969 0.057 Uiso 1 1 calc R . . C33 C 0.1841(5) 0.7060(5) 0.3453(5) 0.041(2) Uani 1 1 d . . . H33A H 0.1712 0.6836 0.3822 0.049 Uiso 1 1 calc R . . Pt2 Pt 0.079952(17) 0.914762(18) 0.500726(16) 0.02972(9) Uani 1 1 d . . . Cl2 Cl 0.12184(12) 0.94680(12) 0.56957(11) 0.0370(5) Uani 1 1 d . . . N4 N 0.1259(4) 0.9549(4) 0.4314(3) 0.0312(16) Uani 1 1 d D . . N5 N 0.0448(4) 0.8850(4) 0.4462(4) 0.0360(18) Uani 1 1 d D . . N6 N 0.0244(4) 0.8630(4) 0.5518(3) 0.0304(16) Uani 1 1 d . . . C34 C 0.2847(5) 1.0341(5) 0.4318(4) 0.036(2) Uani 1 1 d . . . H34A H 0.2851 0.9958 0.4673 0.043 Uiso 1 1 calc R . . C35 C 0.3278(5) 1.0700(5) 0.4326(4) 0.038(2) Uani 1 1 d . . . H35A H 0.3590 1.0548 0.4682 0.046 Uiso 1 1 calc R . . C36 C 0.3251(5) 1.1267(5) 0.3822(5) 0.041(2) Uani 1 1 d . . . H36A H 0.3534 1.1519 0.3831 0.049 Uiso 1 1 calc R . . C37 C 0.2818(5) 1.1480(5) 0.3300(5) 0.041(2) Uani 1 1 d . . . H37A H 0.2807 1.1872 0.2949 0.049 Uiso 1 1 calc R . . C38 C 0.2389(5) 1.1113(5) 0.3288(4) 0.038(2) Uani 1 1 d . . . H38A H 0.2082 1.1262 0.2930 0.045 Uiso 1 1 calc R . . C39 C 0.2417(4) 1.0539(4) 0.3797(4) 0.0312(19) Uani 1 1 d . . . C40 C 0.1668(4) 0.9906(4) 0.4292(4) 0.032(2) Uani 1 1 d . . . H40A H 0.1761 0.9996 0.4635 0.038 Uiso 1 1 calc R . . C41 C 0.1959(4) 1.0150(5) 0.3787(4) 0.0318(19) Uani 1 1 d . . . C42 C 0.1812(5) 1.0027(5) 0.3284(4) 0.036(2) Uani 1 1 d . . . H42A H 0.2005 1.0187 0.2931 0.044 Uiso 1 1 calc R . . C43 C 0.1373(5) 0.9663(5) 0.3303(4) 0.036(2) Uani 1 1 d . . . H43A H 0.1266 0.9580 0.2960 0.044 Uiso 1 1 calc R . . C44 C 0.1099(5) 0.9428(5) 0.3819(4) 0.0336(19) Uiso 1 1 d D . . C45 C 0.0659(5) 0.9054(5) 0.3898(4) 0.0338(19) Uiso 1 1 d D . . C46 C 0.0426(5) 0.8823(5) 0.3487(4) 0.039(2) Uani 1 1 d D . . H46A H 0.0553 0.8950 0.3097 0.046 Uiso 1 1 calc R . . C47 C 0.0024(5) 0.8423(5) 0.3623(4) 0.0311(19) Uani 1 1 d . . . C48 C -0.0176(5) 0.8145(5) 0.3193(4) 0.035(2) Uani 1 1 d . . . C49 C -0.0275(6) 0.8529(6) 0.2585(5) 0.046(2) Uani 1 1 d . . . H49A H -0.0262 0.9009 0.2441 0.055 Uiso 1 1 calc R . . C50 C -0.0393(7) 0.8243(7) 0.2178(6) 0.059(3) Uani 1 1 d . . . H50A H -0.0429 0.8502 0.1763 0.071 Uiso 1 1 calc R . . C51 C -0.0457(7) 0.7563(7) 0.2394(5) 0.058(3) Uani 1 1 d . . . H51A H -0.0556 0.7365 0.2124 0.069 Uiso 1 1 calc R . . C52 C -0.0375(6) 0.7174(7) 0.3004(5) 0.049(3) Uani 1 1 d . . . H52A H -0.0411 0.6706 0.3148 0.058 Uiso 1 1 calc R . . C53 C -0.0243(5) 0.7463(6) 0.3394(5) 0.042(2) Uani 1 1 d . . . H53A H -0.0196 0.7198 0.3809 0.050 Uiso 1 1 calc R . . C54 C -0.0176(5) 0.8262(5) 0.4197(4) 0.033(2) Uani 1 1 d . . . H54A H -0.0461 0.7997 0.4312 0.040 Uiso 1 1 calc R . . C55 C 0.0052(4) 0.8496(5) 0.4583(4) 0.0303(18) Uani 1 1 d D . . C56 C -0.0058(5) 0.8413(5) 0.5161(4) 0.041(2) Uani 1 1 d D . . C57 C -0.0516(5) 0.8083(6) 0.5494(5) 0.042(2) Uani 1 1 d D . . H57A H -0.0773 0.7931 0.5287 0.050 Uiso 1 1 calc R . . C58 C -0.0603(5) 0.7977(5) 0.6076(5) 0.042(2) Uani 1 1 d . . . H58A H -0.0923 0.7776 0.6255 0.051 Uiso 1 1 calc R . . C59 C -0.0216(5) 0.8168(5) 0.6408(5) 0.040(2) Uani 1 1 d . . . C60 C 0.0201(4) 0.8513(5) 0.6086(4) 0.034(2) Uani 1 1 d . . . H60A H 0.0462 0.8667 0.6288 0.040 Uiso 1 1 calc R . . C61 C -0.0235(5) 0.8025(6) 0.7045(5) 0.046(2) Uani 1 1 d . . . C62 C -0.0459(6) 0.7496(7) 0.7397(5) 0.055(3) Uani 1 1 d . . . H62A H -0.0585 0.7212 0.7222 0.066 Uiso 1 1 calc R . . C63 C -0.0500(7) 0.7380(10) 0.7979(6) 0.088(5) Uani 1 1 d . . . H63A H -0.0665 0.7027 0.8206 0.106 Uiso 1 1 calc R . . C64 C -0.0301(8) 0.7777(9) 0.8254(6) 0.082(5) Uani 1 1 d . . . H64A H -0.0326 0.7690 0.8664 0.098 Uiso 1 1 calc R . . C65 C -0.0073(8) 0.8285(8) 0.7925(5) 0.075(4) Uani 1 1 d . . . H65A H 0.0060 0.8557 0.8107 0.091 Uiso 1 1 calc R . . C66 C -0.0032(7) 0.8416(6) 0.7324(5) 0.062(3) Uani 1 1 d . . . H66A H 0.0135 0.8770 0.7102 0.075 Uiso 1 1 calc R . . Pt3 Pt 0.436111(16) 0.589263(16) 0.596270(13) 0.02156(8) Uani 1 1 d . . . Cl3 Cl 0.49310(11) 0.66053(12) 0.54702(9) 0.0300(4) Uani 1 1 d . . . N7 N 0.4077(3) 0.5657(4) 0.5285(3) 0.0218(13) Uani 1 1 d . . . N8 N 0.3876(4) 0.5301(4) 0.6384(3) 0.0232(13) Uani 1 1 d . . . N9 N 0.4461(3) 0.5951(4) 0.6772(3) 0.0254(14) Uani 1 1 d . . . C67 C 0.4449(4) 0.6431(5) 0.3482(4) 0.0269(17) Uani 1 1 d . . . H67A H 0.4603 0.6578 0.3765 0.032 Uiso 1 1 calc R . . C68 C 0.4565(5) 0.6688(5) 0.2893(4) 0.039(2) Uani 1 1 d . . . H68A H 0.4796 0.7009 0.2779 0.047 Uiso 1 1 calc R . . C69 C 0.4347(5) 0.6481(6) 0.2478(4) 0.041(2) Uani 1 1 d . . . H69A H 0.4422 0.6663 0.2077 0.049 Uiso 1 1 calc R . . C70 C 0.4016(5) 0.6003(6) 0.2646(4) 0.039(2) Uani 1 1 d . . . H70A H 0.3871 0.5853 0.2361 0.046 Uiso 1 1 calc R . . C71 C 0.3900(5) 0.5750(5) 0.3231(4) 0.0332(19) Uani 1 1 d . . . H71A H 0.3673 0.5425 0.3339 0.040 Uiso 1 1 calc R . . C72 C 0.4105(4) 0.5954(4) 0.3664(4) 0.0265(17) Uani 1 1 d . . . C73 C 0.4211(4) 0.5874(4) 0.4715(3) 0.0248(16) Uani 1 1 d . . . H73A H 0.4482 0.6154 0.4610 0.030 Uiso 1 1 calc R . . C74 C 0.3966(4) 0.5702(4) 0.4274(4) 0.0236(16) Uani 1 1 d . . . C75 C 0.3583(5) 0.5276(5) 0.4451(4) 0.0285(18) Uani 1 1 d . . . H75A H 0.3402 0.5149 0.4167 0.034 Uiso 1 1 calc R . . C76 C 0.3467(4) 0.5039(5) 0.5030(4) 0.0273(17) Uani 1 1 d . . . H76A H 0.3222 0.4732 0.5147 0.033 Uiso 1 1 calc R . . C77 C 0.3700(4) 0.5242(4) 0.5449(4) 0.0236(16) Uani 1 1 d . . . C78 C 0.3585(4) 0.5047(4) 0.6060(4) 0.0255(17) Uani 1 1 d . . . C79 C 0.3199(5) 0.4655(5) 0.6343(4) 0.0295(18) Uani 1 1 d . . . H79A H 0.2992 0.4467 0.6127 0.035 Uiso 1 1 calc R . . C80 C 0.3111(4) 0.4535(4) 0.6948(4) 0.0271(17) Uani 1 1 d . . . C81 C 0.2668(5) 0.4170(5) 0.7229(4) 0.0327(19) Uani 1 1 d . . . C82 C 0.2052(5) 0.4273(6) 0.6891(4) 0.040(2) Uani 1 1 d . . . H82A H 0.1925 0.4585 0.6478 0.048 Uiso 1 1 calc R . . C83 C 0.1625(6) 0.3924(7) 0.7153(4) 0.048(3) Uani 1 1 d . . . H83A H 0.1203 0.4005 0.6922 0.057 Uiso 1 1 calc R . . C84 C 0.1810(6) 0.3466(7) 0.7743(5) 0.054(3) Uani 1 1 d . . . H84A H 0.1520 0.3226 0.7922 0.064 Uiso 1 1 calc R . . C85 C 0.2418(7) 0.3351(7) 0.8079(5) 0.051(3) Uani 1 1 d . . . H85A H 0.2555 0.3021 0.8488 0.062 Uiso 1 1 calc R . . C86 C 0.2831(6) 0.3720(6) 0.7818(4) 0.042(2) Uani 1 1 d . . . H86A H 0.3236 0.3656 0.8058 0.050 Uiso 1 1 calc R . . C87 C 0.3444(4) 0.4813(4) 0.7255(3) 0.0238(16) Uani 1 1 d . . . H87A H 0.3401 0.4739 0.7662 0.029 Uiso 1 1 calc R . . C88 C 0.3829(4) 0.5192(4) 0.6960(3) 0.0229(16) Uani 1 1 d . . . C89 C 0.4174(4) 0.5554(4) 0.7189(4) 0.0257(17) Uani 1 1 d . . . C90 C 0.4205(5) 0.5524(5) 0.7759(4) 0.0326(19) Uani 1 1 d . . . H90A H 0.4025 0.5228 0.8046 0.039 Uiso 1 1 calc R . . C91 C 0.4503(5) 0.5933(5) 0.7919(4) 0.0336(19) Uani 1 1 d . . . H91A H 0.4525 0.5916 0.8317 0.040 Uiso 1 1 calc R . . C92 C 0.4767(5) 0.6360(5) 0.7502(4) 0.0315(19) Uani 1 1 d . . . C93 C 0.4751(4) 0.6335(5) 0.6930(4) 0.0276(17) Uani 1 1 d . . . H93A H 0.4955 0.6601 0.6642 0.033 Uiso 1 1 calc R . . C94 C 0.5015(5) 0.6865(5) 0.7643(4) 0.038(2) Uani 1 1 d . . . C95 C 0.4741(9) 0.7135(8) 0.8107(5) 0.069(4) Uani 1 1 d . . . H95A H 0.4421 0.6978 0.8341 0.083 Uiso 1 1 calc R . . C96 C 0.4945(9) 0.7639(8) 0.8220(5) 0.077(4) Uani 1 1 d . . . H96A H 0.4748 0.7845 0.8524 0.092 Uiso 1 1 calc R . . C97 C 0.5435(7) 0.7840(7) 0.7891(5) 0.063(3) Uani 1 1 d . . . H97A H 0.5595 0.8158 0.7987 0.076 Uiso 1 1 calc R . . C98 C 0.5690(6) 0.7592(6) 0.7436(5) 0.045(2) Uani 1 1 d . . . H98A H 0.6014 0.7748 0.7206 0.053 Uiso 1 1 calc R . . C99 C 0.5475(5) 0.7105(5) 0.7305(5) 0.041(2) Uani 1 1 d . . . H99A H 0.5648 0.6937 0.6981 0.049 Uiso 1 1 calc R . . B1 B 0.2420(5) 0.2845(5) 0.5275(4) 0.0250(19) Uani 1 1 d . . . C100 C 0.3337(4) 0.2477(4) 0.5434(3) 0.0245(16) Uani 1 1 d . . . C101 C 0.3833(4) 0.1783(5) 0.5350(4) 0.0278(17) Uani 1 1 d . . . F101 F 0.3552(3) 0.1422(3) 0.5136(2) 0.0372(12) Uani 1 1 d . . . C102 C 0.4623(5) 0.1410(5) 0.5450(4) 0.0297(18) Uani 1 1 d . . . F102 F 0.5055(3) 0.0744(3) 0.5340(3) 0.0430(13) Uani 1 1 d . . . C103 C 0.4957(4) 0.1756(5) 0.5653(4) 0.0307(18) Uani 1 1 d . . . F103 F 0.5708(3) 0.1423(3) 0.5725(3) 0.0457(14) Uani 1 1 d . . . C104 C 0.4504(5) 0.2425(5) 0.5764(4) 0.0315(19) Uani 1 1 d . . . F104 F 0.4807(3) 0.2763(3) 0.5975(2) 0.0427(13) Uani 1 1 d . . . C105 C 0.3717(5) 0.2760(4) 0.5668(4) 0.0276(17) Uani 1 1 d . . . F105 F 0.3314(3) 0.3416(3) 0.5809(2) 0.0336(11) Uani 1 1 d . . . C106 C 0.1888(4) 0.3760(4) 0.5267(4) 0.0247(16) Uani 1 1 d . . . C107 C 0.2023(4) 0.4347(4) 0.4922(3) 0.0240(16) Uani 1 1 d . . . F107 F 0.2632(2) 0.4163(3) 0.4627(2) 0.0263(10) Uani 1 1 d . . . C108 C 0.1556(5) 0.5144(5) 0.4821(4) 0.0281(17) Uani 1 1 d . . . F108 F 0.1722(3) 0.5683(3) 0.4448(2) 0.0350(11) Uani 1 1 d . . . C109 C 0.0918(4) 0.5390(5) 0.5075(4) 0.0305(18) Uani 1 1 d . . . F109 F 0.0453(3) 0.6161(3) 0.4965(3) 0.0415(13) Uani 1 1 d . . . C110 C 0.0747(4) 0.4832(5) 0.5447(4) 0.0282(17) Uani 1 1 d . . . F110 F 0.0134(3) 0.5047(3) 0.5712(2) 0.0361(11) Uani 1 1 d . . . C111 C 0.1233(5) 0.4040(5) 0.5528(4) 0.0269(17) Uani 1 1 d . . . F111 F 0.1007(3) 0.3543(3) 0.5879(2) 0.0328(11) Uani 1 1 d . . . C112 C 0.2162(4) 0.3001(4) 0.4571(4) 0.0278(17) Uani 1 1 d . . . C113 C 0.1419(5) 0.3217(5) 0.4391(4) 0.034(2) Uani 1 1 d . . . F113 F 0.0954(3) 0.3209(3) 0.4806(2) 0.0367(12) Uani 1 1 d . . . C114 C 0.1096(5) 0.3463(5) 0.3819(4) 0.038(2) Uani 1 1 d . . . F114 F 0.0358(3) 0.3685(3) 0.3673(3) 0.0519(15) Uani 1 1 d . . . C115 C 0.1535(6) 0.3488(5) 0.3374(4) 0.044(2) Uani 1 1 d . . . F115 F 0.1250(4) 0.3693(4) 0.2807(3) 0.0617(17) Uani 1 1 d . . . C116 C 0.2280(6) 0.3265(5) 0.3525(4) 0.038(2) Uani 1 1 d . . . F116 F 0.2724(3) 0.3276(3) 0.3092(2) 0.0504(14) Uani 1 1 d . . . C117 C 0.2574(5) 0.3044(5) 0.4099(4) 0.0300(18) Uani 1 1 d . . . F117 F 0.3309(3) 0.2856(3) 0.4191(2) 0.0378(12) Uani 1 1 d . . . C118 C 0.2274(4) 0.2183(5) 0.5773(4) 0.0304(19) Uani 1 1 d . . . C119 C 0.2348(5) 0.2098(5) 0.6365(4) 0.035(2) Uani 1 1 d . . . F119 F 0.2484(3) 0.2614(3) 0.6510(2) 0.0392(12) Uani 1 1 d . . . C120 C 0.2293(5) 0.1541(6) 0.6832(5) 0.043(2) Uani 1 1 d . . . F120 F 0.2365(4) 0.1511(4) 0.7396(3) 0.0610(17) Uani 1 1 d . . . C121 C 0.2154(6) 0.0994(6) 0.6724(5) 0.046(3) Uani 1 1 d . . . F121 F 0.2105(4) 0.0438(4) 0.7173(3) 0.072(2) Uani 1 1 d . . . C122 C 0.2095(5) 0.1037(5) 0.6152(5) 0.045(3) Uani 1 1 d . . . F122 F 0.1954(3) 0.0513(3) 0.6027(3) 0.0613(19) Uani 1 1 d . . . C123 C 0.2149(5) 0.1613(5) 0.5694(5) 0.036(2) Uani 1 1 d . . . F123 F 0.2080(3) 0.1597(3) 0.5144(3) 0.0441(14) Uani 1 1 d . . . B2 B 0.8098(6) 0.4417(6) 0.8813(4) 0.033(2) Uani 1 1 d . . . C124 C 0.7246(5) 0.4494(5) 0.8911(4) 0.0322(19) Uani 1 1 d . . . C125 C 0.7106(5) 0.3936(6) 0.8831(4) 0.038(2) Uani 1 1 d . . . F125 F 0.7632(3) 0.3379(3) 0.8640(2) 0.0449(13) Uani 1 1 d . . . C126 C 0.6436(6) 0.3910(6) 0.8924(4) 0.046(2) Uani 1 1 d . . . F126 F 0.6343(4) 0.3352(4) 0.8827(3) 0.0627(18) Uani 1 1 d . . . C127 C 0.5870(5) 0.4454(7) 0.9110(5) 0.050(3) Uani 1 1 d . . . F127 F 0.5216(4) 0.4456(4) 0.9203(3) 0.071(2) Uani 1 1 d . . . C128 C 0.5972(5) 0.5013(6) 0.9206(4) 0.045(2) Uani 1 1 d . . . F128 F 0.5429(3) 0.5563(4) 0.9397(3) 0.0646(18) Uani 1 1 d . . . C129 C 0.6648(5) 0.5030(6) 0.9115(4) 0.039(2) Uani 1 1 d . . . F129 F 0.6702(3) 0.5596(3) 0.9231(3) 0.0476(14) Uani 1 1 d . . . C130 C 0.8671(5) 0.3542(5) 0.9318(4) 0.0328(19) Uani 1 1 d . . . C131 C 0.8583(5) 0.3434(5) 0.9913(4) 0.038(2) Uani 1 1 d . . . F131 F 0.8076(3) 0.4065(3) 1.0059(2) 0.0423(13) Uani 1 1 d . . . C132 C 0.8983(6) 0.2727(6) 1.0370(4) 0.048(3) Uani 1 1 d . . . F132 F 0.8825(4) 0.2677(4) 1.0943(2) 0.0635(18) Uani 1 1 d . . . C133 C 0.9499(6) 0.2075(6) 1.0264(4) 0.050(3) Uani 1 1 d . . . F133 F 0.9886(5) 0.1376(4) 1.0718(3) 0.080(2) Uani 1 1 d . . . C134 C 0.9610(6) 0.2137(5) 0.9694(5) 0.048(3) Uani 1 1 d . . . F134 F 1.0125(4) 0.1495(3) 0.9586(3) 0.0673(19) Uani 1 1 d . . . C135 C 0.9194(6) 0.2861(5) 0.9236(4) 0.038(2) Uani 1 1 d . . . F135 F 0.9321(3) 0.2856(3) 0.8682(2) 0.0459(13) Uani 1 1 d . . . C136 C 0.8161(5) 0.5151(5) 0.8886(4) 0.0318(19) Uani 1 1 d . . . C137 C 0.7682(5) 0.5915(5) 0.8506(4) 0.0329(19) Uani 1 1 d . . . F137 F 0.7124(3) 0.6052(3) 0.8111(2) 0.0397(12) Uani 1 1 d . . . C138 C 0.7717(5) 0.6567(5) 0.8488(4) 0.039(2) Uani 1 1 d . . . F138 F 0.7227(4) 0.7291(3) 0.8099(3) 0.0553(16) Uani 1 1 d . . . C139 C 0.8259(6) 0.6471(6) 0.8870(5) 0.042(2) Uani 1 1 d . . . F139 F 0.8305(3) 0.7094(3) 0.8880(3) 0.0528(15) Uani 1 1 d . . . C140 C 0.8767(5) 0.5729(6) 0.9258(4) 0.037(2) Uani 1 1 d . . . F140 F 0.9317(3) 0.5620(3) 0.9643(3) 0.0486(14) Uani 1 1 d . . . C141 C 0.8716(5) 0.5086(5) 0.9254(4) 0.0321(19) Uani 1 1 d . . . F141 F 0.9264(3) 0.4369(3) 0.9639(2) 0.0394(12) Uani 1 1 d . . . C142 C 0.8256(5) 0.4485(5) 0.8120(3) 0.0279(17) Uani 1 1 d . . . C143 C 0.8952(5) 0.4400(5) 0.7973(4) 0.0298(18) Uani 1 1 d . . . F143 F 0.9511(3) 0.4179(3) 0.8414(2) 0.0361(11) Uani 1 1 d . . . C144 C 0.9144(5) 0.4517(5) 0.7413(4) 0.0325(19) Uani 1 1 d . . . F144 F 0.9843(3) 0.4414(3) 0.7312(2) 0.0446(13) Uani 1 1 d . . . C145 C 0.8614(6) 0.4746(6) 0.6937(4) 0.038(2) Uani 1 1 d . . . F145 F 0.8793(3) 0.4853(3) 0.6394(2) 0.0448(13) Uani 1 1 d . . . C146 C 0.7910(5) 0.4847(6) 0.7060(4) 0.037(2) Uani 1 1 d . . . F146 F 0.7382(3) 0.5073(3) 0.6606(2) 0.0469(14) Uani 1 1 d . . . C147 C 0.7743(5) 0.4732(5) 0.7632(4) 0.0311(18) Uani 1 1 d . . . F147 F 0.7021(3) 0.4882(3) 0.7676(2) 0.0409(12) Uani 1 1 d . . . B3 B 0.2774(8) 0.9956(7) 0.1003(5) 0.047(3) Uani 1 1 d . . . C148 C 0.3087(5) 0.9983(5) 0.1618(4) 0.035(2) Uani 1 1 d . . . C149 C 0.3364(5) 0.9326(5) 0.2131(4) 0.036(2) Uani 1 1 d . . . F149 F 0.3300(3) 0.8697(3) 0.2141(2) 0.0460(14) Uani 1 1 d . . . C150 C 0.3708(5) 0.9242(5) 0.2660(4) 0.038(2) Uani 1 1 d . . . F150 F 0.3958(3) 0.8571(3) 0.3137(2) 0.0490(14) Uani 1 1 d . . . C151 C 0.3822(5) 0.9838(5) 0.2675(4) 0.039(2) Uani 1 1 d . . . F151 F 0.4159(3) 0.9770(4) 0.3171(3) 0.0524(15) Uani 1 1 d . . . C152 C 0.3578(5) 1.0506(5) 0.2171(5) 0.040(2) Uani 1 1 d . . . F152 F 0.3691(4) 1.1085(3) 0.2186(3) 0.0556(16) Uani 1 1 d . . . C153 C 0.3213(6) 1.0566(5) 0.1660(4) 0.042(2) Uani 1 1 d . . . F153 F 0.3006(4) 1.1245(3) 0.1193(3) 0.0566(16) Uani 1 1 d . . . C154 C 0.2112(6) 0.9713(6) 0.1090(5) 0.047(3) Uani 1 1 d . . . C155 C 0.1649(6) 0.9769(6) 0.1536(5) 0.045(2) Uani 1 1 d . . . F155 F 0.1784(3) 0.9941(3) 0.2003(3) 0.0509(15) Uani 1 1 d . . . C156 C 0.1026(7) 0.9665(7) 0.1543(5) 0.056(3) Uani 1 1 d . . . F156 F 0.0620(4) 0.9725(4) 0.2001(4) 0.073(2) Uani 1 1 d . . . C157 C 0.0840(9) 0.9489(8) 0.1079(7) 0.081(5) Uani 1 1 d . . . F157 F 0.0212(5) 0.9385(6) 0.1128(4) 0.112(3) Uani 1 1 d . . . C158 C 0.1275(10) 0.9429(9) 0.0643(7) 0.087(5) Uani 1 1 d . . . F158 F 0.1071(7) 0.9269(7) 0.0188(4) 0.132(4) Uani 1 1 d . . . C159 C 0.1848(8) 0.9572(7) 0.0647(5) 0.064(3) Uani 1 1 d . . . F159 F 0.2237(6) 0.9519(5) 0.0180(4) 0.101(3) Uani 1 1 d . . . C160 C 0.2350(7) 1.0824(6) 0.0450(5) 0.054(3) Uani 1 1 d . . . C161 C 0.1740(6) 1.1467(6) 0.0533(5) 0.047(2) Uani 1 1 d . . . F161 F 0.1555(3) 1.1393(3) 0.1081(3) 0.0573(16) Uani 1 1 d . . . C162 C 0.1308(7) 1.2174(7) 0.0095(6) 0.058(3) Uani 1 1 d . . . F162 F 0.0711(4) 1.2786(4) 0.0209(3) 0.074(2) Uani 1 1 d . . . C163 C 0.1441(9) 1.2287(8) -0.0485(6) 0.073(4) Uani 1 1 d . . . F163 F 0.1003(5) 1.2999(4) -0.0936(3) 0.096(3) Uani 1 1 d . . . C164 C 0.2043(9) 1.1662(8) -0.0605(5) 0.071(4) Uani 1 1 d . . . F164 F 0.2177(6) 1.1779(5) -0.1165(3) 0.107(3) Uani 1 1 d . . . C165 C 0.2464(8) 1.0961(8) -0.0155(5) 0.070(4) Uani 1 1 d . . . F165 F 0.3036(5) 1.0384(4) -0.0306(3) 0.085(2) Uani 1 1 d . . . C166 C 0.3572(7) 0.9303(6) 0.0875(5) 0.055(3) Uani 1 1 d . . . C167 C 0.3832(8) 0.8502(7) 0.0990(6) 0.071(4) Uani 1 1 d . . . F167 F 0.3346(4) 0.8219(4) 0.1145(3) 0.072(2) Uani 1 1 d . . . C168 C 0.4564(8) 0.7953(7) 0.0968(6) 0.073(4) Uani 1 1 d . . . F168 F 0.4747(5) 0.7192(4) 0.1073(4) 0.097(3) Uani 1 1 d . . . C169 C 0.5104(8) 0.8170(8) 0.0808(6) 0.080(4) Uani 1 1 d . . . F169 F 0.5815(5) 0.7644(5) 0.0795(4) 0.107(3) Uani 1 1 d . . . C170 C 0.4884(8) 0.8966(8) 0.0675(7) 0.080(4) Uani 1 1 d . . . F170 F 0.5409(5) 0.9177(5) 0.0533(4) 0.105(3) Uani 1 1 d . . . C171 C 0.4143(7) 0.9480(6) 0.0712(5) 0.058(3) Uani 1 1 d . . . F171 F 0.3993(4) 1.0231(4) 0.0612(3) 0.0657(18) Uani 1 1 d . . . C172 C 0.3458(9) 0.4726(9) 0.9433(7) 0.087(4) Uani 1 1 d . . . Cl4 Cl 0.3379(2) 0.5661(3) 0.91922(17) 0.0888(11) Uani 1 1 d . . . Cl5 Cl 0.3406(3) 0.4427(3) 0.88747(18) 0.1094(16) Uani 1 1 d . . . C173 C 0.6160(11) 0.8167(12) 0.2466(9) 0.117(6) Uiso 1 1 d . . . Cl6 Cl 0.5458(3) 0.8049(3) 0.2229(3) 0.1287(17) Uiso 1 1 d . . . Cl7 Cl 0.5804(3) 0.8828(3) 0.2879(2) 0.1016(13) Uiso 1 1 d . . . C175 C 0.6966(11) 0.7398(12) 0.9851(9) 0.045(5) Uiso 0.50 1 d P . . Cl10 Cl 0.7653(3) 0.6614(3) 1.0329(2) 0.0489(12) Uiso 0.50 1 d P . . Cl11 Cl 0.6408(4) 0.7194(4) 0.9481(3) 0.0786(19) Uiso 0.50 1 d P . . C174 C 0.3127(13) 0.7898(13) 0.9774(10) 0.054(5) Uiso 0.50 1 d P A 1 Cl8 Cl 0.3970(4) 0.7181(4) 0.9609(3) 0.0794(19) Uiso 0.50 1 d P A 1 Cl9 Cl 0.2431(4) 0.7697(4) 0.9767(3) 0.0741(18) Uiso 0.50 1 d P A 1 C176 C 0.3743(19) 1.053(2) 0.8720(15) 0.097(10) Uiso 0.50 1 d P B 2 Cl12 Cl 0.3418(7) 0.9610(8) 0.8547(6) 0.147(4) Uiso 0.50 1 d P C 2 Cl13 Cl 0.4799(9) 0.9505(10) 0.8577(7) 0.184(6) Uiso 0.50 1 d P D 2 C177 C 0.1501(12) 0.8995(13) 0.7650(10) 0.046(5) Uiso 0.50 1 d P A 3 Cl14 Cl 0.2419(3) 0.8478(3) 0.8478(2) 0.0118(10) Uiso 0.50 1 d P A 3 Cl15 Cl 0.2313(4) 0.8610(4) 0.8366(3) 0.0340(18) Uiso 0.50 1 d P A 3 C178 C 0.3321(9) 0.7555(9) 0.8152(7) 0.027(3) Uiso 0.50 1 d P A 4 Cl16 Cl 0.2622(4) 0.8500(4) 0.8164(3) 0.0676(17) Uiso 0.50 1 d P A 4 Cl17 Cl 0.2843(3) 0.7865(3) 0.8786(2) 0.0986(12) Uiso 1 1 d . . . C179 C 0.2501(16) 0.8465(17) 0.7784(13) 0.074(7) Uiso 0.50 1 d P E 5 Cl18 Cl 0.1276(4) 0.9283(4) 0.7308(3) 0.0682(16) Uiso 0.50 1 d P F 5 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 0.01954(15) 0.02441(15) 0.0410(2) -0.00562(14) 0.00600(13) -0.00945(12) Cl1 0.0371(12) 0.0431(12) 0.0494(14) -0.0142(11) 0.0107(10) -0.0265(10) N1 0.022(3) 0.032(4) 0.044(4) -0.007(3) 0.006(3) -0.011(3) N2 0.023(3) 0.016(3) 0.041(4) -0.003(3) 0.005(3) -0.005(3) N3 0.023(3) 0.020(3) 0.043(4) 0.002(3) -0.002(3) -0.011(3) C1 0.060(7) 0.054(6) 0.044(6) -0.027(5) 0.027(5) -0.034(5) C2 0.075(8) 0.080(8) 0.061(7) -0.044(7) 0.035(6) -0.061(7) C3 0.070(8) 0.081(8) 0.058(7) -0.036(6) 0.039(6) -0.057(7) C4 0.090(10) 0.096(10) 0.047(7) -0.019(7) 0.027(7) -0.062(9) C5 0.074(8) 0.078(8) 0.042(6) -0.020(6) 0.016(6) -0.049(7) C6 0.033(5) 0.037(5) 0.050(6) -0.019(4) 0.017(4) -0.017(4) C7 0.030(5) 0.029(4) 0.045(5) -0.011(4) 0.010(4) -0.014(4) C8 0.024(4) 0.028(4) 0.049(6) -0.009(4) 0.013(4) -0.011(3) C9 0.043(6) 0.045(5) 0.045(6) -0.018(5) 0.016(4) -0.023(5) C10 0.032(5) 0.042(5) 0.047(6) -0.014(5) 0.005(4) -0.016(4) C11 0.022(4) 0.026(4) 0.048(6) -0.014(4) 0.003(4) -0.003(3) C12 0.016(4) 0.027(4) 0.048(6) -0.012(4) -0.001(4) -0.001(3) C13 0.024(4) 0.026(4) 0.051(6) -0.008(4) 0.000(4) -0.008(3) C14 0.022(4) 0.028(4) 0.044(5) -0.006(4) -0.001(4) -0.009(3) C15 0.033(5) 0.036(5) 0.046(6) -0.004(4) -0.003(4) -0.017(4) C16 0.032(5) 0.042(5) 0.062(7) -0.018(5) 0.004(5) -0.009(4) C17 0.045(6) 0.044(6) 0.073(8) -0.023(6) -0.001(5) -0.021(5) C18 0.067(8) 0.050(6) 0.071(8) -0.011(6) -0.001(6) -0.040(6) C19 0.070(8) 0.077(8) 0.052(7) -0.011(6) 0.003(6) -0.056(7) C20 0.049(6) 0.055(6) 0.048(6) -0.015(5) 0.008(5) -0.031(5) C21 0.019(4) 0.022(4) 0.050(6) -0.003(4) 0.005(4) -0.007(3) C22 0.024(4) 0.022(4) 0.050(6) -0.007(4) 0.005(4) -0.007(3) C23 0.019(4) 0.019(4) 0.054(6) -0.005(4) 0.003(4) -0.009(3) C24 0.023(4) 0.028(4) 0.063(6) -0.013(4) 0.012(4) -0.014(4) C25 0.034(5) 0.030(4) 0.037(5) -0.008(4) 0.007(4) -0.020(4) C26 0.020(4) 0.021(4) 0.044(5) -0.006(4) 0.004(3) -0.008(3) C27 0.021(4) 0.023(4) 0.044(5) -0.002(4) 0.006(4) -0.013(3) C28 0.031(4) 0.021(4) 0.033(5) -0.007(3) 0.009(4) -0.011(3) C29 0.030(5) 0.040(5) 0.044(5) -0.005(4) 0.002(4) -0.023(4) C30 0.039(5) 0.039(5) 0.040(6) -0.002(4) 0.009(4) -0.017(4) C31 0.039(5) 0.038(5) 0.049(6) -0.021(5) 0.007(4) -0.014(4) C32 0.040(6) 0.039(5) 0.068(7) -0.022(5) 0.020(5) -0.022(4) C33 0.039(5) 0.038(5) 0.052(6) -0.012(4) 0.015(4) -0.027(4) Pt2 0.01867(15) 0.02381(15) 0.0482(2) -0.01560(14) 0.00225(13) -0.00993(12) Cl2 0.0278(10) 0.0302(10) 0.0560(14) -0.0203(10) 0.0005(9) -0.0131(8) N4 0.027(4) 0.021(3) 0.050(5) -0.012(3) 0.009(3) -0.016(3) N5 0.019(3) 0.023(3) 0.063(5) -0.017(3) 0.002(3) -0.008(3) N6 0.023(3) 0.024(3) 0.042(4) -0.014(3) 0.003(3) -0.009(3) C34 0.025(4) 0.030(4) 0.057(6) -0.020(4) 0.008(4) -0.014(4) C35 0.038(5) 0.028(4) 0.050(6) -0.018(4) -0.003(4) -0.014(4) C36 0.040(5) 0.036(5) 0.068(7) -0.031(5) 0.016(5) -0.028(4) C37 0.044(5) 0.037(5) 0.058(6) -0.023(5) 0.021(5) -0.029(4) C38 0.033(5) 0.032(4) 0.050(6) -0.018(4) 0.005(4) -0.016(4) C39 0.019(4) 0.019(4) 0.051(5) -0.010(4) 0.003(4) -0.007(3) C40 0.018(4) 0.019(4) 0.055(6) -0.014(4) -0.002(4) -0.005(3) C41 0.021(4) 0.026(4) 0.049(5) -0.014(4) 0.000(4) -0.011(3) C42 0.027(4) 0.031(4) 0.049(6) -0.012(4) 0.002(4) -0.014(4) C43 0.029(5) 0.036(5) 0.043(5) -0.019(4) 0.000(4) -0.012(4) C46 0.028(4) 0.038(5) 0.051(6) -0.015(4) 0.007(4) -0.018(4) C47 0.025(4) 0.030(4) 0.035(5) -0.011(4) 0.000(3) -0.012(3) C48 0.030(5) 0.038(5) 0.051(6) -0.026(4) 0.010(4) -0.021(4) C49 0.044(6) 0.054(6) 0.056(7) -0.019(5) 0.009(5) -0.036(5) C50 0.063(7) 0.069(8) 0.065(8) -0.029(6) -0.002(6) -0.044(6) C51 0.074(8) 0.081(8) 0.064(8) -0.045(7) 0.029(6) -0.062(7) C52 0.053(6) 0.063(7) 0.063(7) -0.038(6) 0.029(5) -0.045(6) C53 0.040(5) 0.052(6) 0.053(6) -0.029(5) 0.019(5) -0.032(5) C54 0.029(4) 0.031(4) 0.051(6) -0.021(4) 0.008(4) -0.019(4) C55 0.021(4) 0.031(4) 0.038(5) -0.009(4) 0.003(3) -0.015(3) C56 0.029(5) 0.018(4) 0.070(7) -0.014(4) -0.005(4) -0.009(3) C57 0.039(5) 0.052(6) 0.055(6) -0.031(5) 0.018(5) -0.031(5) C58 0.029(5) 0.038(5) 0.068(7) -0.022(5) 0.013(5) -0.022(4) C59 0.028(5) 0.022(4) 0.058(6) -0.014(4) 0.010(4) -0.005(3) C60 0.015(4) 0.026(4) 0.057(6) -0.018(4) 0.004(4) -0.005(3) C61 0.026(5) 0.042(5) 0.055(6) -0.019(5) 0.003(4) -0.005(4) C62 0.039(6) 0.060(7) 0.056(7) -0.010(6) 0.008(5) -0.025(5) C63 0.052(8) 0.120(13) 0.055(8) 0.003(8) 0.009(6) -0.037(8) C64 0.067(9) 0.094(11) 0.044(7) -0.023(8) 0.017(6) -0.013(8) C65 0.081(9) 0.067(8) 0.039(7) -0.015(6) -0.009(6) -0.010(7) C66 0.059(7) 0.032(5) 0.065(8) -0.016(5) -0.005(6) 0.000(5) Pt3 0.01899(14) 0.02044(14) 0.02602(16) -0.00926(12) 0.00189(11) -0.00977(11) Cl3 0.0314(10) 0.0330(10) 0.0318(11) -0.0107(8) 0.0051(8) -0.0214(8) N7 0.014(3) 0.022(3) 0.030(4) -0.011(3) 0.002(2) -0.008(2) N8 0.026(3) 0.021(3) 0.022(3) -0.008(3) 0.004(3) -0.011(3) N9 0.020(3) 0.028(3) 0.029(4) -0.012(3) -0.001(3) -0.011(3) C67 0.028(4) 0.034(4) 0.025(4) -0.015(3) 0.008(3) -0.019(4) C68 0.038(5) 0.036(5) 0.044(6) -0.013(4) 0.007(4) -0.020(4) C69 0.041(5) 0.044(5) 0.032(5) -0.014(4) 0.016(4) -0.017(4) C70 0.043(5) 0.043(5) 0.035(5) -0.017(4) 0.009(4) -0.023(4) C71 0.025(4) 0.032(4) 0.035(5) -0.011(4) 0.000(4) -0.008(3) C72 0.023(4) 0.025(4) 0.034(5) -0.014(3) 0.007(3) -0.011(3) C73 0.020(4) 0.024(4) 0.029(4) -0.011(3) 0.001(3) -0.009(3) C74 0.017(4) 0.021(4) 0.032(4) -0.015(3) 0.002(3) -0.005(3) C75 0.030(4) 0.029(4) 0.032(5) -0.018(4) 0.002(3) -0.014(3) C76 0.025(4) 0.030(4) 0.036(5) -0.014(4) 0.004(3) -0.019(3) C77 0.017(3) 0.025(4) 0.029(4) -0.011(3) -0.004(3) -0.009(3) C78 0.021(4) 0.022(4) 0.035(5) -0.015(3) 0.005(3) -0.009(3) C79 0.031(4) 0.033(4) 0.031(5) -0.014(4) 0.006(3) -0.019(4) C80 0.018(4) 0.021(4) 0.033(4) -0.009(3) 0.007(3) -0.005(3) C81 0.035(5) 0.036(5) 0.035(5) -0.015(4) 0.014(4) -0.023(4) C82 0.045(5) 0.053(6) 0.039(5) -0.022(5) 0.014(4) -0.034(5) C83 0.058(6) 0.073(7) 0.039(6) -0.022(5) 0.015(5) -0.052(6) C84 0.060(7) 0.072(7) 0.059(7) -0.027(6) 0.020(6) -0.054(6) C85 0.075(8) 0.065(7) 0.039(6) -0.021(5) 0.025(5) -0.052(6) C86 0.057(6) 0.052(6) 0.033(5) -0.016(4) 0.011(4) -0.039(5) C87 0.021(4) 0.029(4) 0.022(4) -0.012(3) 0.002(3) -0.011(3) C88 0.023(4) 0.019(3) 0.024(4) -0.009(3) 0.003(3) -0.007(3) C89 0.021(4) 0.023(4) 0.029(4) -0.006(3) 0.002(3) -0.009(3) C90 0.033(5) 0.032(4) 0.026(4) -0.009(4) 0.000(3) -0.012(4) C91 0.037(5) 0.030(4) 0.036(5) -0.012(4) -0.001(4) -0.018(4) C92 0.032(4) 0.029(4) 0.034(5) -0.011(4) -0.005(4) -0.015(4) C93 0.025(4) 0.028(4) 0.034(5) -0.010(3) -0.002(3) -0.016(3) C94 0.045(5) 0.029(4) 0.035(5) -0.007(4) -0.007(4) -0.018(4) C95 0.137(12) 0.084(9) 0.036(6) -0.032(6) 0.023(7) -0.086(9) C96 0.153(14) 0.087(9) 0.050(7) -0.038(7) 0.030(8) -0.097(10) C97 0.089(9) 0.062(7) 0.061(8) -0.022(6) -0.010(7) -0.053(7) C98 0.040(5) 0.049(6) 0.053(6) -0.022(5) 0.003(5) -0.027(5) C99 0.035(5) 0.037(5) 0.054(6) -0.025(5) 0.002(4) -0.015(4) B1 0.022(4) 0.028(4) 0.036(5) -0.019(4) 0.013(4) -0.017(4) C100 0.024(4) 0.027(4) 0.027(4) -0.012(3) 0.007(3) -0.015(3) C101 0.027(4) 0.032(4) 0.035(5) -0.015(4) 0.007(3) -0.021(3) F101 0.028(3) 0.032(3) 0.062(3) -0.028(3) 0.004(2) -0.016(2) C102 0.029(4) 0.033(4) 0.030(4) -0.014(4) 0.014(3) -0.017(4) F102 0.025(3) 0.044(3) 0.066(4) -0.033(3) 0.012(2) -0.013(2) C103 0.021(4) 0.035(4) 0.038(5) -0.011(4) 0.006(3) -0.017(3) F103 0.023(3) 0.054(3) 0.059(4) -0.013(3) 0.005(2) -0.023(2) C104 0.032(4) 0.040(5) 0.035(5) -0.010(4) 0.001(4) -0.028(4) F104 0.047(3) 0.048(3) 0.049(3) -0.014(3) -0.004(3) -0.037(3) C105 0.035(4) 0.024(4) 0.030(4) -0.011(3) 0.004(3) -0.018(3) F105 0.042(3) 0.029(2) 0.036(3) -0.018(2) 0.004(2) -0.019(2) C106 0.026(4) 0.025(4) 0.030(4) -0.014(3) 0.008(3) -0.014(3) C107 0.025(4) 0.028(4) 0.027(4) -0.014(3) 0.009(3) -0.017(3) F107 0.029(2) 0.030(2) 0.029(2) -0.015(2) 0.0153(19) -0.020(2) C108 0.030(4) 0.030(4) 0.030(4) -0.010(3) 0.005(3) -0.019(3) F108 0.038(3) 0.027(2) 0.041(3) -0.009(2) 0.010(2) -0.020(2) C109 0.023(4) 0.028(4) 0.042(5) -0.015(4) 0.002(4) -0.012(3) F109 0.031(3) 0.029(3) 0.066(4) -0.023(3) 0.009(2) -0.013(2) C110 0.026(4) 0.032(4) 0.034(5) -0.018(4) 0.008(3) -0.016(3) F110 0.026(2) 0.041(3) 0.051(3) -0.024(2) 0.015(2) -0.018(2) C111 0.029(4) 0.033(4) 0.029(4) -0.016(4) 0.010(3) -0.020(4) F111 0.028(2) 0.030(2) 0.047(3) -0.015(2) 0.017(2) -0.019(2) C112 0.027(4) 0.024(4) 0.035(5) -0.015(3) 0.006(3) -0.013(3) C113 0.031(4) 0.024(4) 0.054(6) -0.019(4) 0.008(4) -0.016(3) F113 0.023(2) 0.036(3) 0.056(3) -0.024(2) 0.007(2) -0.015(2) C114 0.040(5) 0.031(4) 0.049(6) -0.021(4) -0.002(4) -0.017(4) F114 0.033(3) 0.043(3) 0.076(4) -0.022(3) -0.016(3) -0.015(2) C115 0.058(6) 0.028(4) 0.042(6) -0.011(4) -0.012(5) -0.018(4) F115 0.080(5) 0.052(4) 0.045(4) -0.013(3) -0.015(3) -0.028(3) C116 0.051(6) 0.034(5) 0.036(5) -0.022(4) 0.014(4) -0.021(4) F116 0.068(4) 0.051(3) 0.038(3) -0.021(3) 0.015(3) -0.031(3) C117 0.035(5) 0.027(4) 0.037(5) -0.020(4) 0.008(4) -0.018(4) F117 0.034(3) 0.049(3) 0.042(3) -0.026(3) 0.017(2) -0.023(2) C118 0.020(4) 0.023(4) 0.046(5) -0.010(4) 0.008(4) -0.010(3) C119 0.025(4) 0.033(4) 0.047(6) -0.011(4) 0.013(4) -0.016(4) F119 0.047(3) 0.043(3) 0.036(3) -0.019(2) 0.014(2) -0.026(3) C120 0.028(5) 0.037(5) 0.047(6) -0.008(4) 0.015(4) -0.009(4) F120 0.057(4) 0.058(4) 0.052(4) -0.007(3) 0.020(3) -0.026(3) C121 0.039(5) 0.034(5) 0.058(7) -0.005(5) 0.010(5) -0.020(4) F121 0.063(4) 0.044(3) 0.095(5) -0.001(3) 0.031(4) -0.032(3) C122 0.024(4) 0.021(4) 0.084(8) -0.011(5) 0.008(5) -0.013(3) F122 0.042(3) 0.028(3) 0.116(6) -0.016(3) 0.004(3) -0.025(3) C123 0.021(4) 0.030(4) 0.057(6) -0.014(4) 0.005(4) -0.014(3) F123 0.031(3) 0.032(3) 0.074(4) -0.022(3) -0.001(3) -0.016(2) B2 0.036(5) 0.042(5) 0.024(5) -0.012(4) 0.006(4) -0.022(5) C124 0.028(4) 0.041(5) 0.023(4) -0.004(4) 0.000(3) -0.018(4) C125 0.043(5) 0.058(6) 0.022(4) -0.016(4) 0.008(4) -0.031(5) F125 0.057(4) 0.049(3) 0.043(3) -0.024(3) 0.013(3) -0.032(3) C126 0.060(7) 0.058(6) 0.032(5) -0.008(5) 0.004(5) -0.044(6) F126 0.080(5) 0.086(5) 0.050(4) -0.021(3) 0.009(3) -0.064(4) C127 0.030(5) 0.067(7) 0.044(6) -0.004(5) 0.007(4) -0.028(5) F127 0.047(4) 0.097(5) 0.064(4) -0.007(4) 0.008(3) -0.046(4) C128 0.033(5) 0.054(6) 0.036(5) -0.012(5) 0.010(4) -0.015(5) F128 0.040(3) 0.071(4) 0.068(4) -0.027(4) 0.024(3) -0.017(3) C129 0.041(5) 0.043(5) 0.030(5) -0.014(4) 0.007(4) -0.019(4) F129 0.044(3) 0.050(3) 0.051(3) -0.027(3) 0.020(3) -0.020(3) C130 0.030(4) 0.034(4) 0.031(5) -0.007(4) -0.003(4) -0.017(4) C131 0.046(5) 0.035(5) 0.029(5) -0.006(4) 0.002(4) -0.022(4) F131 0.053(3) 0.043(3) 0.027(3) -0.013(2) 0.005(2) -0.020(3) C132 0.066(7) 0.053(6) 0.032(5) -0.011(5) 0.003(5) -0.038(6) F132 0.089(5) 0.061(4) 0.025(3) -0.004(3) 0.000(3) -0.033(4) C133 0.058(7) 0.037(5) 0.034(5) 0.004(4) -0.011(5) -0.019(5) F133 0.105(6) 0.041(3) 0.055(4) 0.004(3) -0.022(4) -0.021(4) C134 0.052(6) 0.030(5) 0.061(7) -0.022(5) -0.003(5) -0.014(4) F134 0.073(5) 0.036(3) 0.075(5) -0.020(3) -0.004(4) -0.013(3) C135 0.049(6) 0.034(5) 0.034(5) -0.016(4) 0.003(4) -0.021(4) F135 0.054(3) 0.038(3) 0.046(3) -0.024(3) 0.011(3) -0.017(3) C136 0.039(5) 0.037(5) 0.023(4) -0.014(4) 0.009(4) -0.020(4) C137 0.039(5) 0.037(5) 0.024(4) -0.012(4) 0.009(4) -0.020(4) F137 0.043(3) 0.035(3) 0.031(3) -0.009(2) -0.001(2) -0.013(2) C138 0.041(5) 0.031(4) 0.040(5) -0.011(4) 0.007(4) -0.017(4) F138 0.069(4) 0.030(3) 0.050(4) -0.003(3) 0.001(3) -0.019(3) C139 0.051(6) 0.038(5) 0.054(6) -0.027(5) 0.030(5) -0.030(5) F139 0.062(4) 0.042(3) 0.072(4) -0.025(3) 0.018(3) -0.036(3) C140 0.036(5) 0.050(5) 0.039(5) -0.028(4) 0.015(4) -0.025(4) F140 0.047(3) 0.059(4) 0.054(4) -0.025(3) 0.004(3) -0.034(3) C141 0.037(5) 0.033(4) 0.027(4) -0.012(4) 0.010(4) -0.017(4) F141 0.038(3) 0.037(3) 0.042(3) -0.014(2) -0.004(2) -0.017(2) C142 0.030(4) 0.034(4) 0.022(4) -0.011(3) 0.004(3) -0.017(4) C143 0.032(4) 0.037(4) 0.027(4) -0.017(4) 0.007(3) -0.020(4) F143 0.028(3) 0.047(3) 0.033(3) -0.016(2) 0.001(2) -0.017(2) C144 0.040(5) 0.041(5) 0.031(5) -0.018(4) 0.010(4) -0.028(4) F144 0.041(3) 0.068(4) 0.049(3) -0.035(3) 0.022(3) -0.037(3) C145 0.053(6) 0.048(5) 0.029(5) -0.020(4) 0.013(4) -0.033(5) F145 0.057(4) 0.062(4) 0.031(3) -0.023(3) 0.018(2) -0.038(3) C146 0.043(5) 0.047(5) 0.027(5) -0.012(4) 0.005(4) -0.029(4) F146 0.058(4) 0.067(4) 0.023(3) -0.012(3) 0.006(2) -0.040(3) C147 0.036(5) 0.039(5) 0.028(4) -0.017(4) 0.010(4) -0.023(4) F147 0.034(3) 0.057(3) 0.033(3) -0.010(2) 0.002(2) -0.027(3) B3 0.068(8) 0.040(6) 0.035(6) -0.008(5) 0.014(5) -0.034(6) C148 0.036(5) 0.034(4) 0.039(5) -0.008(4) 0.012(4) -0.023(4) C149 0.036(5) 0.030(4) 0.042(5) -0.007(4) 0.010(4) -0.021(4) F149 0.061(4) 0.035(3) 0.046(3) -0.006(2) 0.005(3) -0.032(3) C150 0.034(5) 0.029(4) 0.045(5) -0.001(4) 0.006(4) -0.020(4) F150 0.048(3) 0.043(3) 0.045(3) -0.001(3) -0.002(3) -0.024(3) C151 0.034(5) 0.039(5) 0.040(5) -0.015(4) 0.008(4) -0.015(4) F151 0.048(3) 0.058(4) 0.059(4) -0.021(3) 0.004(3) -0.032(3) C152 0.045(5) 0.030(4) 0.054(6) -0.016(4) 0.013(5) -0.025(4) F152 0.072(4) 0.042(3) 0.067(4) -0.022(3) 0.012(3) -0.038(3) C153 0.048(6) 0.033(5) 0.044(6) -0.006(4) 0.012(4) -0.025(4) F153 0.077(4) 0.037(3) 0.056(4) -0.004(3) 0.008(3) -0.036(3) C154 0.056(6) 0.038(5) 0.046(6) -0.004(4) 0.000(5) -0.029(5) C155 0.053(6) 0.038(5) 0.046(6) -0.005(4) -0.005(5) -0.029(5) F155 0.047(3) 0.057(4) 0.056(4) -0.018(3) 0.013(3) -0.034(3) C156 0.062(7) 0.050(6) 0.054(7) 0.000(5) -0.005(6) -0.036(6) F156 0.053(4) 0.070(4) 0.092(5) -0.010(4) -0.001(4) -0.040(4) C157 0.085(10) 0.072(9) 0.095(11) -0.013(8) -0.028(9) -0.055(8) F157 0.110(7) 0.120(7) 0.131(8) -0.016(6) -0.029(6) -0.092(6) C158 0.123(14) 0.099(11) 0.057(9) -0.011(8) -0.008(9) -0.079(11) F158 0.180(11) 0.163(10) 0.101(7) -0.035(7) -0.022(7) -0.126(9) C159 0.084(9) 0.069(8) 0.048(7) -0.012(6) -0.007(6) -0.051(7) F159 0.154(9) 0.118(7) 0.062(5) -0.026(5) 0.005(5) -0.094(7) C160 0.065(7) 0.046(6) 0.047(6) -0.005(5) 0.007(5) -0.032(6) C161 0.060(7) 0.043(5) 0.040(6) -0.003(4) 0.004(5) -0.034(5) F161 0.053(4) 0.045(3) 0.062(4) -0.009(3) 0.008(3) -0.023(3) C162 0.054(7) 0.047(6) 0.068(8) -0.009(6) -0.002(6) -0.028(6) F162 0.058(4) 0.046(4) 0.086(5) 0.004(3) -0.012(4) -0.020(3) C163 0.101(11) 0.064(8) 0.051(7) 0.011(6) -0.020(7) -0.058(8) F163 0.109(6) 0.068(5) 0.067(5) 0.023(4) -0.032(4) -0.040(5) C164 0.096(11) 0.071(9) 0.044(7) -0.006(6) -0.001(7) -0.048(8) F164 0.174(9) 0.102(6) 0.040(4) -0.004(4) 0.014(5) -0.078(7) C165 0.093(10) 0.065(8) 0.048(7) -0.004(6) 0.006(7) -0.045(8) F165 0.125(7) 0.062(4) 0.053(4) -0.019(4) 0.029(4) -0.038(5) C166 0.081(8) 0.039(5) 0.045(6) -0.011(5) 0.023(6) -0.034(6) C167 0.092(10) 0.053(7) 0.081(9) -0.028(7) 0.047(8) -0.046(7) F167 0.093(5) 0.047(4) 0.093(5) -0.032(4) 0.041(4) -0.044(4) C168 0.093(10) 0.045(6) 0.081(9) -0.031(7) 0.047(8) -0.031(7) F168 0.125(7) 0.051(4) 0.105(6) -0.035(4) 0.051(5) -0.036(5) C169 0.084(10) 0.056(8) 0.077(9) -0.017(7) 0.045(8) -0.026(7) F169 0.093(6) 0.081(6) 0.116(7) -0.032(5) 0.059(6) -0.027(5) C170 0.078(10) 0.074(9) 0.089(10) -0.024(8) 0.044(8) -0.044(8) F170 0.099(6) 0.093(6) 0.132(8) -0.039(6) 0.074(6) -0.059(5) C171 0.079(8) 0.045(6) 0.048(7) -0.012(5) 0.030(6) -0.033(6) F171 0.083(5) 0.054(4) 0.070(4) -0.019(3) 0.033(4) -0.044(4) C172 0.115(13) 0.084(10) 0.077(10) -0.045(9) 0.034(9) -0.052(10) Cl4 0.075(2) 0.107(3) 0.078(2) -0.043(2) 0.0291(19) -0.036(2) Cl5 0.174(5) 0.145(4) 0.067(2) -0.041(3) 0.047(3) -0.121(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 N2 1.937(7) . ? Pt1 N1 2.016(8) . ? Pt1 N3 2.016(7) . ? Pt1 Cl1 2.292(2) . ? N1 C7 1.337(11) . ? N1 C11 1.386(12) . ? N2 C22 1.333(11) . ? N2 C12 1.334(12) . ? N3 C27 1.342(12) . ? N3 C23 1.371(10) . ? C1 C2 1.373(14) . ? C1 C6 1.426(14) . ? C1 H1A 0.9500 . ? C2 C3 1.335(15) . ? C2 H2A 0.9500 . ? C3 C4 1.395(17) . ? C3 H3A 0.9500 . ? C4 C5 1.395(16) . ? C4 H4A 0.9500 . ? C5 C6 1.361(14) . ? C5 H5A 0.9500 . ? C6 C8 1.472(12) . ? C7 C8 1.413(13) . ? C7 H7A 0.9500 . ? C8 C9 1.401(14) . ? C9 C10 1.388(13) . ? C9 H9A 0.9500 . ? C10 C11 1.377(14) . ? C10 H10A 0.9500 . ? C11 C12 1.448(13) . ? C12 C13 1.429(13) . ? C13 C14 1.366(13) . ? C13 H13A 0.9500 . ? C14 C21 1.397(13) . ? C14 C15 1.498(13) . ? C15 C20 1.391(14) . ? C15 C16 1.404(15) . ? C16 C17 1.393(14) . ? C16 H16A 0.9500 . ? C17 C18 1.347(16) . ? C17 H17A 0.9500 . ? C18 C19 1.374(17) . ? C18 H18A 0.9500 . ? C19 C20 1.384(14) . ? C19 H19A 0.9500 . ? C20 H20A 0.9500 . ? C21 C22 1.407(12) . ? C21 H21A 0.9500 . ? C22 C23 1.466(14) . ? C23 C24 1.388(13) . ? C24 C25 1.384(13) . ? C24 H24A 0.9500 . ? C25 C26 1.384(11) . ? C25 H25A 0.9500 . ? C26 C27 1.415(12) . ? C26 C28 1.463(13) . ? C27 H27A 0.9500 . ? C28 C29 1.390(12) . ? C28 C33 1.407(12) . ? C29 C30 1.393(14) . ? C29 H29A 0.9500 . ? C30 C31 1.381(14) . ? C30 H30A 0.9500 . ? C31 C32 1.393(14) . ? C31 H31A 0.9500 . ? C32 C33 1.387(15) . ? C32 H32A 0.9500 . ? C33 H33A 0.9500 . ? Pt2 N5 1.907(8) . ? Pt2 N4 2.016(7) . ? Pt2 N6 2.030(7) . ? Pt2 Cl2 2.300(2) . ? N4 C40 1.343(10) . ? N4 C44 1.377(10) . ? N5 C55 1.294(10) . ? N5 C45 1.402(11) . ? N6 C60 1.319(12) . ? N6 C56 1.370(11) . ? C34 C39 1.376(13) . ? C34 C35 1.398(12) . ? C34 H34A 0.9500 . ? C35 C36 1.359(13) . ? C35 H35A 0.9500 . ? C36 C37 1.372(14) . ? C36 H36A 0.9500 . ? C37 C38 1.409(12) . ? C37 H37A 0.9500 . ? C38 C39 1.374(12) . ? C38 H38A 0.9500 . ? C39 C41 1.499(11) . ? C40 C41 1.384(13) . ? C40 H40A 0.9500 . ? C41 C42 1.388(13) . ? C42 C43 1.407(12) . ? C42 H42A 0.9500 . ? C43 C44 1.383(13) . ? C43 H43A 0.9500 . ? C44 C45 1.407(10) . ? C45 C46 1.416(11) . ? C46 C47 1.383(12) . ? C46 H46A 0.9500 . ? C47 C54 1.405(12) . ? C47 C48 1.490(12) . ? C48 C49 1.382(14) . ? C48 C53 1.403(12) . ? C49 C50 1.382(14) . ? C49 H49A 0.9500 . ? C50 C51 1.396(15) . ? C50 H50A 0.9500 . ? C51 C52 1.391(15) . ? C51 H51A 0.9500 . ? C52 C53 1.365(13) . ? C52 H52A 0.9500 . ? C53 H53A 0.9500 . ? C54 C55 1.365(12) . ? C54 H54A 0.9500 . ? C55 C56 1.371(11) . ? C56 C57 1.473(11) . ? C57 C58 1.366(14) . ? C57 H57A 0.9500 . ? C58 C59 1.401(14) . ? C58 H58A 0.9500 . ? C59 C60 1.412(12) . ? C59 C61 1.468(15) . ? C60 H60A 0.9500 . ? C61 C62 1.398(15) . ? C61 C66 1.409(16) . ? C62 C63 1.351(18) . ? C62 H62A 0.9500 . ? C63 C64 1.40(2) . ? C63 H63A 0.9500 . ? C64 C65 1.35(2) . ? C64 H64A 0.9500 . ? C65 C66 1.389(17) . ? C65 H65A 0.9500 . ? C66 H66A 0.9500 . ? Pt3 N8 1.940(6) . ? Pt3 N9 2.019(7) . ? Pt3 N7 2.026(6) . ? Pt3 Cl3 2.3026(19) . ? N7 C73 1.360(10) . ? N7 C77 1.367(9) . ? N8 C88 1.338(10) . ? N8 C78 1.357(10) . ? N9 C93 1.338(10) . ? N9 C89 1.376(10) . ? C67 C68 1.397(12) . ? C67 C72 1.416(11) . ? C67 H67A 0.9500 . ? C68 C69 1.369(13) . ? C68 H68A 0.9500 . ? C69 C70 1.395(13) . ? C69 H69A 0.9500 . ? C70 C71 1.386(12) . ? C70 H70A 0.9500 . ? C71 C72 1.393(12) . ? C71 H71A 0.9500 . ? C72 C74 1.454(11) . ? C73 C74 1.400(11) . ? C73 H73A 0.9500 . ? C74 C75 1.396(11) . ? C75 C76 1.372(12) . ? C75 H75A 0.9500 . ? C76 C77 1.386(11) . ? C76 H76A 0.9500 . ? C77 C78 1.437(11) . ? C78 C79 1.392(11) . ? C79 C80 1.419(12) . ? C79 H79A 0.9500 . ? C80 C87 1.423(11) . ? C80 C81 1.452(11) . ? C81 C86 1.361(12) . ? C81 C82 1.403(12) . ? C82 C83 1.391(12) . ? C82 H82A 0.9500 . ? C83 C84 1.361(15) . ? C83 H83A 0.9500 . ? C84 C85 1.376(15) . ? C84 H84A 0.9500 . ? C85 C86 1.393(13) . ? C85 H85A 0.9500 . ? C86 H86A 0.9500 . ? C87 C88 1.382(11) . ? C87 H87A 0.9500 . ? C88 C89 1.470(11) . ? C89 C90 1.357(12) . ? C90 C91 1.399(12) . ? C90 H90A 0.9500 . ? C91 C92 1.380(12) . ? C91 H91A 0.9500 . ? C92 C93 1.400(12) . ? C92 C94 1.489(12) . ? C93 H93A 0.9500 . ? C94 C99 1.380(14) . ? C94 C95 1.396(15) . ? C95 C96 1.397(14) . ? C95 H95A 0.9500 . ? C96 C97 1.384(17) . ? C96 H96A 0.9500 . ? C97 C98 1.349(16) . ? C97 H97A 0.9500 . ? C98 C99 1.395(13) . ? C98 H98A 0.9500 . ? C99 H99A 0.9500 . ? B1 C118 1.635(12) . ? B1 C100 1.637(11) . ? B1 C106 1.661(11) . ? B1 C112 1.672(13) . ? C100 C101 1.381(11) . ? C100 C105 1.393(11) . ? C101 F101 1.354(9) . ? C101 C102 1.390(11) . ? C102 F102 1.341(9) . ? C102 C103 1.390(12) . ? C103 F103 1.325(9) . ? C103 C104 1.354(12) . ? C104 F104 1.342(9) . ? C104 C105 1.391(11) . ? C105 F105 1.358(9) . ? C106 C107 1.368(10) . ? C106 C111 1.393(11) . ? C107 F107 1.357(8) . ? C107 C108 1.386(11) . ? C108 C109 1.351(12) . ? C108 F108 1.357(9) . ? C109 F109 1.337(9) . ? C109 C110 1.391(11) . ? C110 F110 1.324(9) . ? C110 C111 1.391(11) . ? C111 F111 1.353(9) . ? C112 C113 1.389(11) . ? C112 C117 1.393(12) . ? C113 F113 1.353(10) . ? C113 C114 1.363(13) . ? C114 F114 1.357(10) . ? C114 C115 1.375(14) . ? C115 F115 1.349(11) . ? C115 C116 1.373(14) . ? C116 F116 1.356(10) . ? C116 C117 1.362(12) . ? C117 F117 1.352(10) . ? C118 C119 1.384(13) . ? C118 C123 1.389(12) . ? C119 C120 1.364(12) . ? C119 F119 1.370(10) . ? C120 F120 1.350(12) . ? C120 C121 1.391(14) . ? C121 F121 1.333(11) . ? C121 C122 1.358(15) . ? C122 F122 1.366(11) . ? C122 C123 1.376(13) . ? C123 F123 1.353(11) . ? B2 C130 1.646(13) . ? B2 C136 1.649(13) . ? B2 C142 1.663(13) . ? B2 C124 1.674(13) . ? C124 C125 1.385(13) . ? C124 C129 1.404(13) . ? C125 F125 1.347(11) . ? C125 C126 1.393(13) . ? C126 F126 1.346(11) . ? C126 C127 1.358(15) . ? C127 F127 1.334(11) . ? C127 C128 1.360(15) . ? C128 F128 1.352(11) . ? C128 C129 1.396(13) . ? C129 F129 1.343(11) . ? C130 C135 1.371(12) . ? C130 C131 1.396(12) . ? C131 C132 1.362(13) . ? C131 F131 1.369(11) . ? C132 C133 1.354(15) . ? C132 F132 1.388(11) . ? C133 F133 1.347(10) . ? C133 C134 1.358(15) . ? C134 F134 1.341(11) . ? C134 C135 1.384(13) . ? C135 F135 1.356(10) . ? C136 C137 1.377(12) . ? C136 C141 1.383(12) . ? C137 F137 1.362(10) . ? C137 C138 1.370(12) . ? C138 F138 1.343(10) . ? C138 C139 1.355(14) . ? C139 F139 1.343(10) . ? C139 C140 1.369(13) . ? C140 F140 1.358(10) . ? C140 C141 1.386(12) . ? C141 F141 1.365(9) . ? C142 C147 1.380(11) . ? C142 C143 1.384(11) . ? C143 C144 1.369(12) . ? C143 F143 1.374(9) . ? C144 F144 1.354(10) . ? C144 C145 1.388(12) . ? C145 F145 1.322(10) . ? C145 C146 1.377(13) . ? C146 F146 1.351(10) . ? C146 C147 1.379(12) . ? C147 F147 1.352(9) . ? B3 C154 1.633(15) . ? B3 C166 1.636(17) . ? B3 C160 1.653(15) . ? B3 C148 1.663(15) . ? C148 C149 1.373(12) . ? C148 C153 1.381(12) . ? C149 F149 1.359(10) . ? C149 C150 1.394(13) . ? C150 F150 1.343(9) . ? C150 C151 1.370(13) . ? C151 F151 1.330(11) . ? C151 C152 1.376(13) . ? C152 F152 1.336(10) . ? C152 C153 1.398(14) . ? C153 F153 1.352(10) . ? C154 C159 1.383(15) . ? C154 C155 1.400(15) . ? C155 F155 1.364(12) . ? C155 C156 1.378(14) . ? C156 F156 1.359(14) . ? C156 C157 1.400(18) . ? C157 C158 1.35(2) . ? C157 F157 1.384(15) . ? C158 C159 1.331(19) . ? C158 F158 1.376(16) . ? C159 F159 1.357(15) . ? C160 C161 1.383(15) . ? C160 C165 1.425(17) . ? C161 F161 1.341(12) . ? C161 C162 1.349(14) . ? C162 F162 1.369(13) . ? C162 C163 1.380(18) . ? C163 F163 1.369(13) . ? C163 C164 1.40(2) . ? C164 F164 1.335(14) . ? C164 C165 1.352(17) . ? C165 F165 1.352(15) . ? C166 C171 1.384(16) . ? C166 C167 1.400(15) . ? C167 F167 1.358(13) . ? C167 C168 1.381(17) . ? C168 F168 1.363(13) . ? C168 C169 1.371(19) . ? C169 F169 1.330(15) . ? C169 C170 1.402(18) . ? C170 F170 1.329(15) . ? C170 C171 1.382(17) . ? C171 F171 1.364(12) . ? C172 Cl5 1.684(15) . ? C172 Cl4 1.749(15) . ? C173 Cl6 1.70(2) . ? C173 Cl7 1.81(2) . ? C175 Cl10 1.61(2) . ? C175 Cl11 1.74(2) . ? C174 Cl9 1.65(2) . ? C174 Cl8 1.79(2) . ? Cl9 Cl17 2.453(8) . ? C177 Cl15 2.08(2) . ? Cl14 Cl17 1.125(6) . ? Cl15 Cl17 1.412(7) . ? C178 Cl16 1.788(17) . ? C178 Cl17 1.911(17) . ? Cl16 Cl17 1.529(9) . ? 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 N2 Pt1 N1 81.3(3) . . ? N2 Pt1 N3 81.4(3) . . ? N1 Pt1 N3 162.7(3) . . ? N2 Pt1 Cl1 179.3(2) . . ? N1 Pt1 Cl1 98.9(2) . . ? N3 Pt1 Cl1 98.4(2) . . ? C7 N1 C11 119.8(8) . . ? C7 N1 Pt1 127.8(7) . . ? C11 N1 Pt1 112.4(6) . . ? C22 N2 C12 124.9(8) . . ? C22 N2 Pt1 117.7(6) . . ? C12 N2 Pt1 117.4(6) . . ? C27 N3 C23 119.4(8) . . ? C27 N3 Pt1 128.5(5) . . ? C23 N3 Pt1 112.1(6) . . ? C2 C1 C6 119.2(10) . . ? C2 C1 H1A 120.4 . . ? C6 C1 H1A 120.4 . . ? C3 C2 C1 122.9(10) . . ? C3 C2 H2A 118.5 . . ? C1 C2 H2A 118.5 . . ? C2 C3 C4 118.1(10) . . ? C2 C3 H3A 120.9 . . ? C4 C3 H3A 120.9 . . ? C3 C4 C5 121.2(11) . . ? C3 C4 H4A 119.4 . . ? C5 C4 H4A 119.4 . . ? C6 C5 C4 120.0(11) . . ? C6 C5 H5A 120.0 . . ? C4 C5 H5A 120.0 . . ? C5 C6 C1 118.5(9) . . ? C5 C6 C8 120.7(10) . . ? C1 C6 C8 120.7(9) . . ? N1 C7 C8 123.8(9) . . ? N1 C7 H7A 118.1 . . ? C8 C7 H7A 118.1 . . ? C9 C8 C7 115.9(8) . . ? C9 C8 C6 122.0(9) . . ? C7 C8 C6 122.1(9) . . ? C10 C9 C8 120.0(9) . . ? C10 C9 H9A 120.0 . . ? C8 C9 H9A 120.0 . . ? C11 C10 C9 121.7(10) . . ? C11 C10 H10A 119.2 . . ? C9 C10 H10A 119.2 . . ? C10 C11 N1 118.8(9) . . ? C10 C11 C12 126.5(9) . . ? N1 C11 C12 114.6(8) . . ? N2 C12 C13 117.1(8) . . ? N2 C12 C11 114.3(8) . . ? C13 C12 C11 128.6(9) . . ? C14 C13 C12 120.6(9) . . ? C14 C13 H13A 119.7 . . ? C12 C13 H13A 119.7 . . ? C13 C14 C21 119.5(8) . . ? C13 C14 C15 121.8(9) . . ? C21 C14 C15 118.7(8) . . ? C20 C15 C16 118.0(10) . . ? C20 C15 C14 121.4(10) . . ? C16 C15 C14 120.6(9) . . ? C17 C16 C15 119.6(10) . . ? C17 C16 H16A 120.2 . . ? C15 C16 H16A 120.2 . . ? C18 C17 C16 121.6(12) . . ? C18 C17 H17A 119.2 . . ? C16 C17 H17A 119.2 . . ? C17 C18 C19 119.5(11) . . ? C17 C18 H18A 120.3 . . ? C19 C18 H18A 120.3 . . ? C18 C19 C20 120.7(11) . . ? C18 C19 H19A 119.6 . . ? C20 C19 H19A 119.6 . . ? C19 C20 C15 120.6(11) . . ? C19 C20 H20A 119.7 . . ? C15 C20 H20A 119.7 . . ? C14 C21 C22 119.0(8) . . ? C14 C21 H21A 120.5 . . ? C22 C21 H21A 120.5 . . ? N2 C22 C21 119.0(9) . . ? N2 C22 C23 113.1(8) . . ? C21 C22 C23 127.9(8) . . ? N3 C23 C24 119.9(9) . . ? N3 C23 C22 115.5(8) . . ? C24 C23 C22 124.6(8) . . ? C25 C24 C23 119.9(8) . . ? C25 C24 H24A 120.1 . . ? C23 C24 H24A 120.1 . . ? C24 C25 C26 121.4(8) . . ? C24 C25 H25A 119.3 . . ? C26 C25 H25A 119.3 . . ? C25 C26 C27 115.7(8) . . ? C25 C26 C28 122.7(8) . . ? C27 C26 C28 121.6(7) . . ? N3 C27 C26 123.6(7) . . ? N3 C27 H27A 118.2 . . ? C26 C27 H27A 118.2 . . ? C29 C28 C33 117.6(9) . . ? C29 C28 C26 120.8(8) . . ? C33 C28 C26 121.5(8) . . ? C28 C29 C30 121.3(8) . . ? C28 C29 H29A 119.3 . . ? C30 C29 H29A 119.3 . . ? C31 C30 C29 120.5(9) . . ? C31 C30 H30A 119.7 . . ? C29 C30 H30A 119.7 . . ? C30 C31 C32 119.1(10) . . ? C30 C31 H31A 120.4 . . ? C32 C31 H31A 120.4 . . ? C33 C32 C31 120.4(9) . . ? C33 C32 H32A 119.8 . . ? C31 C32 H32A 119.8 . . ? C32 C33 C28 121.0(9) . . ? C32 C33 H33A 119.5 . . ? C28 C33 H33A 119.5 . . ? N5 Pt2 N4 83.4(3) . . ? N5 Pt2 N6 78.4(3) . . ? N4 Pt2 N6 161.7(3) . . ? N5 Pt2 Cl2 177.7(2) . . ? N4 Pt2 Cl2 98.8(2) . . ? N6 Pt2 Cl2 99.5(2) . . ? C40 N4 C44 120.2(8) . . ? C40 N4 Pt2 128.0(6) . . ? C44 N4 Pt2 111.9(5) . . ? C55 N5 C45 121.5(8) . . ? C55 N5 Pt2 125.2(7) . . ? C45 N5 Pt2 113.4(5) . . ? C60 N6 C56 127.1(8) . . ? C60 N6 Pt2 126.1(6) . . ? C56 N6 Pt2 106.7(6) . . ? C39 C34 C35 120.3(9) . . ? C39 C34 H34A 119.9 . . ? C35 C34 H34A 119.9 . . ? C36 C35 C34 119.8(9) . . ? C36 C35 H35A 120.1 . . ? C34 C35 H35A 120.1 . . ? C35 C36 C37 120.8(8) . . ? C35 C36 H36A 119.6 . . ? C37 C36 H36A 119.6 . . ? C36 C37 C38 119.6(9) . . ? C36 C37 H37A 120.2 . . ? C38 C37 H37A 120.2 . . ? C39 C38 C37 119.7(9) . . ? C39 C38 H38A 120.2 . . ? C37 C38 H38A 120.2 . . ? C38 C39 C34 119.8(8) . . ? C38 C39 C41 119.8(8) . . ? C34 C39 C41 120.3(8) . . ? N4 C40 C41 122.4(8) . . ? N4 C40 H40A 118.8 . . ? C41 C40 H40A 118.8 . . ? C40 C41 C42 118.5(8) . . ? C40 C41 C39 119.4(8) . . ? C42 C41 C39 122.2(8) . . ? C41 C42 C43 119.3(9) . . ? C41 C42 H42A 120.3 . . ? C43 C42 H42A 120.3 . . ? C44 C43 C42 119.9(9) . . ? C44 C43 H43A 120.0 . . ? C42 C43 H43A 120.0 . . ? N4 C44 C43 119.7(8) . . ? N4 C44 C45 114.7(8) . . ? C43 C44 C45 125.6(8) . . ? N5 C45 C44 116.7(8) . . ? N5 C45 C46 114.9(7) . . ? C44 C45 C46 128.3(8) . . ? C47 C46 C45 123.4(9) . . ? C47 C46 H46A 118.3 . . ? C45 C46 H46A 118.3 . . ? C46 C47 C54 117.3(8) . . ? C46 C47 C48 122.3(8) . . ? C54 C47 C48 120.3(8) . . ? C49 C48 C53 117.5(9) . . ? C49 C48 C47 121.7(8) . . ? C53 C48 C47 120.8(9) . . ? C50 C49 C48 122.8(10) . . ? C50 C49 H49A 118.6 . . ? C48 C49 H49A 118.6 . . ? C49 C50 C51 118.0(11) . . ? C49 C50 H50A 121.0 . . ? C51 C50 H50A 121.0 . . ? C52 C51 C50 120.4(10) . . ? C52 C51 H51A 119.8 . . ? C50 C51 H51A 119.8 . . ? C53 C52 C51 120.0(10) . . ? C53 C52 H52A 120.0 . . ? C51 C52 H52A 120.0 . . ? C52 C53 C48 121.2(10) . . ? C52 C53 H53A 119.4 . . ? C48 C53 H53A 119.4 . . ? C55 C54 C47 118.0(8) . . ? C55 C54 H54A 121.0 . . ? C47 C54 H54A 121.0 . . ? N5 C55 C54 124.8(8) . . ? N5 C55 C56 105.0(8) . . ? C54 C55 C56 130.2(8) . . ? N6 C56 C55 124.7(8) . . ? N6 C56 C57 109.4(8) . . ? C55 C56 C57 125.9(8) . . ? C58 C57 C56 125.6(9) . . ? C58 C57 H57A 117.2 . . ? C56 C57 H57A 117.2 . . ? C57 C58 C59 119.5(9) . . ? C57 C58 H58A 120.3 . . ? C59 C58 H58A 120.3 . . ? C58 C59 C60 115.3(9) . . ? C58 C59 C61 123.1(9) . . ? C60 C59 C61 121.5(9) . . ? N6 C60 C59 122.8(9) . . ? N6 C60 H60A 118.6 . . ? C59 C60 H60A 118.6 . . ? C62 C61 C66 117.5(11) . . ? C62 C61 C59 121.2(10) . . ? C66 C61 C59 121.3(10) . . ? C63 C62 C61 121.4(13) . . ? C63 C62 H62A 119.3 . . ? C61 C62 H62A 119.3 . . ? C62 C63 C64 120.7(14) . . ? C62 C63 H63A 119.6 . . ? C64 C63 H63A 119.6 . . ? C65 C64 C63 119.1(13) . . ? C65 C64 H64A 120.5 . . ? C63 C64 H64A 120.5 . . ? C64 C65 C66 121.1(14) . . ? C64 C65 H65A 119.5 . . ? C66 C65 H65A 119.5 . . ? C65 C66 C61 120.2(13) . . ? C65 C66 H66A 119.9 . . ? C61 C66 H66A 119.9 . . ? N8 Pt3 N9 80.4(3) . . ? N8 Pt3 N7 81.1(3) . . ? N9 Pt3 N7 161.5(3) . . ? N8 Pt3 Cl3 179.2(2) . . ? N9 Pt3 Cl3 98.90(19) . . ? N7 Pt3 Cl3 99.54(18) . . ? C73 N7 C77 119.6(7) . . ? C73 N7 Pt3 127.6(5) . . ? C77 N7 Pt3 112.8(5) . . ? C88 N8 C78 124.7(7) . . ? C88 N8 Pt3 118.8(5) . . ? C78 N8 Pt3 116.5(5) . . ? C93 N9 C89 119.0(7) . . ? C93 N9 Pt3 127.4(6) . . ? C89 N9 Pt3 113.5(5) . . ? C68 C67 C72 121.2(8) . . ? C68 C67 H67A 119.4 . . ? C72 C67 H67A 119.4 . . ? C69 C68 C67 120.3(8) . . ? C69 C68 H68A 119.9 . . ? C67 C68 H68A 119.9 . . ? C68 C69 C70 119.9(9) . . ? C68 C69 H69A 120.0 . . ? C70 C69 H69A 120.0 . . ? C71 C70 C69 119.7(9) . . ? C71 C70 H70A 120.1 . . ? C69 C70 H70A 120.1 . . ? C70 C71 C72 122.2(9) . . ? C70 C71 H71A 118.9 . . ? C72 C71 H71A 118.9 . . ? C71 C72 C67 116.7(8) . . ? C71 C72 C74 122.1(7) . . ? C67 C72 C74 121.2(7) . . ? N7 C73 C74 122.9(7) . . ? N7 C73 H73A 118.6 . . ? C74 C73 H73A 118.6 . . ? C75 C74 C73 116.5(7) . . ? C75 C74 C72 121.8(7) . . ? C73 C74 C72 121.7(7) . . ? C76 C75 C74 120.6(7) . . ? C76 C75 H75A 119.7 . . ? C74 C75 H75A 119.7 . . ? C75 C76 C77 121.0(7) . . ? C75 C76 H76A 119.5 . . ? C77 C76 H76A 119.5 . . ? N7 C77 C76 119.4(7) . . ? N7 C77 C78 115.1(7) . . ? C76 C77 C78 125.5(7) . . ? N8 C78 C79 117.9(7) . . ? N8 C78 C77 114.5(7) . . ? C79 C78 C77 127.6(7) . . ? C78 C79 C80 120.6(8) . . ? C78 C79 H79A 119.7 . . ? C80 C79 H79A 119.7 . . ? C79 C80 C87 117.6(7) . . ? C79 C80 C81 120.2(8) . . ? C87 C80 C81 122.2(8) . . ? C86 C81 C82 117.9(8) . . ? C86 C81 C80 122.0(8) . . ? C82 C81 C80 120.1(8) . . ? C83 C82 C81 120.7(9) . . ? C83 C82 H82A 119.6 . . ? C81 C82 H82A 119.6 . . ? C84 C83 C82 120.0(9) . . ? C84 C83 H83A 120.0 . . ? C82 C83 H83A 120.0 . . ? C83 C84 C85 120.1(9) . . ? C83 C84 H84A 119.9 . . ? C85 C84 H84A 119.9 . . ? C84 C85 C86 119.7(10) . . ? C84 C85 H85A 120.1 . . ? C86 C85 H85A 120.1 . . ? C81 C86 C85 121.6(9) . . ? C81 C86 H86A 119.2 . . ? C85 C86 H86A 119.2 . . ? C88 C87 C80 120.0(7) . . ? C88 C87 H87A 120.0 . . ? C80 C87 H87A 120.0 . . ? N8 C88 C87 119.3(7) . . ? N8 C88 C89 112.7(7) . . ? C87 C88 C89 128.0(7) . . ? C90 C89 N9 121.2(8) . . ? C90 C89 C88 124.3(7) . . ? N9 C89 C88 114.5(7) . . ? C89 C90 C91 119.4(8) . . ? C89 C90 H90A 120.3 . . ? C91 C90 H90A 120.3 . . ? C92 C91 C90 120.3(8) . . ? C92 C91 H91A 119.9 . . ? C90 C91 H91A 119.9 . . ? C91 C92 C93 117.2(8) . . ? C91 C92 C94 121.5(8) . . ? C93 C92 C94 121.2(8) . . ? N9 C93 C92 122.7(8) . . ? N9 C93 H93A 118.6 . . ? C92 C93 H93A 118.6 . . ? C99 C94 C95 119.6(9) . . ? C99 C94 C92 121.5(9) . . ? C95 C94 C92 118.9(9) . . ? C94 C95 C96 118.8(11) . . ? C94 C95 H95A 120.6 . . ? C96 C95 H95A 120.6 . . ? C97 C96 C95 120.2(12) . . ? C97 C96 H96A 119.9 . . ? C95 C96 H96A 119.9 . . ? C98 C97 C96 121.0(10) . . ? C98 C97 H97A 119.5 . . ? C96 C97 H97A 119.5 . . ? C97 C98 C99 119.5(10) . . ? C97 C98 H98A 120.2 . . ? C99 C98 H98A 120.2 . . ? C94 C99 C98 120.8(9) . . ? C94 C99 H99A 119.6 . . ? C98 C99 H99A 119.6 . . ? C118 B1 C100 102.4(6) . . ? C118 B1 C106 114.6(6) . . ? C100 B1 C106 114.5(6) . . ? C118 B1 C112 114.3(6) . . ? C100 B1 C112 112.2(6) . . ? C106 B1 C112 99.3(6) . . ? C101 C100 C105 112.1(7) . . ? C101 C100 B1 119.0(7) . . ? C105 C100 B1 128.8(7) . . ? F101 C101 C100 119.5(7) . . ? F101 C101 C102 114.8(7) . . ? C100 C101 C102 125.7(7) . . ? F102 C102 C101 121.1(7) . . ? F102 C102 C103 120.6(7) . . ? C101 C102 C103 118.3(8) . . ? F103 C103 C104 122.2(7) . . ? F103 C103 C102 118.7(8) . . ? C104 C103 C102 119.1(7) . . ? F104 C104 C103 120.7(7) . . ? F104 C104 C105 119.4(8) . . ? C103 C104 C105 119.9(7) . . ? F105 C105 C104 115.5(7) . . ? F105 C105 C100 119.8(7) . . ? C104 C105 C100 124.6(7) . . ? C107 C106 C111 113.2(7) . . ? C107 C106 B1 119.9(7) . . ? C111 C106 B1 126.5(7) . . ? F107 C107 C106 119.7(7) . . ? F107 C107 C108 115.8(7) . . ? C106 C107 C108 124.5(7) . . ? C109 C108 F108 119.8(7) . . ? C109 C108 C107 120.3(7) . . ? F108 C108 C107 119.8(7) . . ? F109 C109 C108 120.5(8) . . ? F109 C109 C110 120.3(7) . . ? C108 C109 C110 119.2(7) . . ? F110 C110 C109 121.1(7) . . ? F110 C110 C111 120.9(7) . . ? C109 C110 C111 118.0(7) . . ? F111 C111 C110 114.0(7) . . ? F111 C111 C106 121.1(7) . . ? C110 C111 C106 124.8(7) . . ? C113 C112 C117 112.7(8) . . ? C113 C112 B1 118.8(7) . . ? C117 C112 B1 127.9(7) . . ? F113 C113 C114 115.7(8) . . ? F113 C113 C112 118.6(8) . . ? C114 C113 C112 125.7(9) . . ? F114 C114 C113 122.5(9) . . ? F114 C114 C115 118.7(8) . . ? C113 C114 C115 118.7(9) . . ? F115 C115 C116 120.7(10) . . ? F115 C115 C114 120.8(9) . . ? C116 C115 C114 118.5(9) . . ? F116 C116 C117 119.9(9) . . ? F116 C116 C115 119.2(9) . . ? C117 C116 C115 120.9(9) . . ? F117 C117 C116 115.6(8) . . ? F117 C117 C112 120.9(7) . . ? C116 C117 C112 123.5(8) . . ? C119 C118 C123 112.3(8) . . ? C119 C118 B1 119.2(7) . . ? C123 C118 B1 128.2(8) . . ? C120 C119 F119 115.4(9) . . ? C120 C119 C118 125.9(9) . . ? F119 C119 C118 118.8(7) . . ? F120 C120 C119 121.6(10) . . ? F120 C120 C121 119.2(9) . . ? C119 C120 C121 119.2(10) . . ? F121 C121 C122 122.0(10) . . ? F121 C121 C120 120.4(10) . . ? C122 C121 C120 117.5(9) . . ? C121 C122 F122 119.4(9) . . ? C121 C122 C123 121.3(9) . . ? F122 C122 C123 119.3(10) . . ? F123 C123 C122 115.9(8) . . ? F123 C123 C118 120.2(8) . . ? C122 C123 C118 123.8(10) . . ? C130 B2 C136 114.5(7) . . ? C130 B2 C142 113.8(7) . . ? C136 B2 C142 103.5(7) . . ? C130 B2 C124 101.5(7) . . ? C136 B2 C124 112.9(8) . . ? C142 B2 C124 110.9(7) . . ? C125 C124 C129 113.1(8) . . ? C125 C124 B2 118.7(8) . . ? C129 C124 B2 128.0(8) . . ? F125 C125 C124 119.8(8) . . ? F125 C125 C126 115.7(9) . . ? C124 C125 C126 124.5(9) . . ? F126 C126 C127 119.6(9) . . ? F126 C126 C125 120.6(10) . . ? C127 C126 C125 119.8(9) . . ? F127 C127 C126 122.1(11) . . ? F127 C127 C128 119.0(10) . . ? C126 C127 C128 118.9(9) . . ? F128 C128 C127 121.1(9) . . ? F128 C128 C129 118.1(10) . . ? C127 C128 C129 120.8(9) . . ? F129 C129 C128 116.4(9) . . ? F129 C129 C124 120.7(8) . . ? C128 C129 C124 122.8(9) . . ? C135 C130 C131 113.3(8) . . ? C135 C130 B2 128.7(8) . . ? C131 C130 B2 117.7(8) . . ? C132 C131 F131 116.8(8) . . ? C132 C131 C130 123.7(9) . . ? F131 C131 C130 119.5(7) . . ? C133 C132 C131 120.5(9) . . ? C133 C132 F132 120.6(9) . . ? C131 C132 F132 118.9(10) . . ? F133 C133 C132 120.1(10) . . ? F133 C133 C134 121.0(10) . . ? C132 C133 C134 118.9(9) . . ? F134 C134 C133 119.3(9) . . ? F134 C134 C135 121.1(10) . . ? C133 C134 C135 119.6(9) . . ? F135 C135 C130 120.7(8) . . ? F135 C135 C134 115.2(8) . . ? C130 C135 C134 124.0(9) . . ? C137 C136 C141 113.3(8) . . ? C137 C136 B2 119.5(8) . . ? C141 C136 B2 126.7(8) . . ? F137 C137 C138 116.0(8) . . ? F137 C137 C136 118.8(8) . . ? C138 C137 C136 125.2(9) . . ? F138 C138 C139 120.0(8) . . ? F138 C138 C137 121.1(9) . . ? C139 C138 C137 118.9(9) . . ? F139 C139 C138 121.2(9) . . ? F139 C139 C140 119.0(9) . . ? C138 C139 C140 119.8(8) . . ? F140 C140 C139 120.7(8) . . ? F140 C140 C141 120.1(8) . . ? C139 C140 C141 119.2(9) . . ? F141 C141 C136 121.5(8) . . ? F141 C141 C140 115.0(8) . . ? C136 C141 C140 123.5(8) . . ? C147 C142 C143 112.8(7) . . ? C147 C142 B2 128.3(7) . . ? C143 C142 B2 118.2(7) . . ? C144 C143 F143 115.4(7) . . ? C144 C143 C142 125.5(8) . . ? F143 C143 C142 119.1(7) . . ? F144 C144 C143 121.3(8) . . ? F144 C144 C145 119.1(8) . . ? C143 C144 C145 119.6(8) . . ? F145 C145 C146 122.5(8) . . ? F145 C145 C144 120.4(8) . . ? C146 C145 C144 117.1(8) . . ? F146 C146 C145 118.5(8) . . ? F146 C146 C147 120.6(8) . . ? C145 C146 C147 120.9(8) . . ? F147 C147 C146 113.8(7) . . ? F147 C147 C142 122.1(7) . . ? C146 C147 C142 124.1(8) . . ? C154 B3 C166 114.2(9) . . ? C154 B3 C160 102.3(9) . . ? C166 B3 C160 113.9(9) . . ? C154 B3 C148 113.2(8) . . ? C166 B3 C148 100.1(9) . . ? C160 B3 C148 113.7(8) . . ? C149 C148 C153 113.3(9) . . ? C149 C148 B3 119.4(8) . . ? C153 C148 B3 126.6(8) . . ? F149 C149 C148 119.0(8) . . ? F149 C149 C150 115.7(7) . . ? C148 C149 C150 125.3(8) . . ? F150 C150 C151 120.7(9) . . ? F150 C150 C149 120.3(8) . . ? C151 C150 C149 118.9(8) . . ? F151 C151 C150 120.2(8) . . ? F151 C151 C152 120.9(9) . . ? C150 C151 C152 118.9(9) . . ? F152 C152 C151 118.8(9) . . ? F152 C152 C153 121.6(8) . . ? C151 C152 C153 119.5(8) . . ? F153 C153 C148 121.9(9) . . ? F153 C153 C152 114.0(8) . . ? C148 C153 C152 124.1(8) . . ? C159 C154 C155 111.5(10) . . ? C159 C154 B3 121.0(10) . . ? C155 C154 B3 126.3(9) . . ? F155 C155 C156 114.4(10) . . ? F155 C155 C154 121.4(9) . . ? C156 C155 C154 124.1(10) . . ? F156 C156 C155 119.3(10) . . ? F156 C156 C157 122.1(11) . . ? C155 C156 C157 118.6(13) . . ? C158 C157 F157 126.8(13) . . ? C158 C157 C156 118.8(13) . . ? F157 C157 C156 114.4(15) . . ? C159 C158 C157 119.9(14) . . ? C159 C158 F158 122.5(16) . . ? C157 C158 F158 117.5(14) . . ? C158 C159 F159 115.3(12) . . ? C158 C159 C154 126.8(14) . . ? F159 C159 C154 117.7(11) . . ? C161 C160 C165 113.5(10) . . ? C161 C160 B3 120.0(10) . . ? C165 C160 B3 125.6(11) . . ? F161 C161 C162 116.9(11) . . ? F161 C161 C160 118.8(9) . . ? C162 C161 C160 124.3(11) . . ? C161 C162 F162 121.2(11) . . ? C161 C162 C163 120.4(12) . . ? F162 C162 C163 118.3(11) . . ? F163 C163 C162 121.1(14) . . ? F163 C163 C164 120.3(13) . . ? C162 C163 C164 118.6(11) . . ? F164 C164 C165 122.3(14) . . ? F164 C164 C163 118.3(12) . . ? C165 C164 C163 119.4(13) . . ? C164 C165 F165 116.0(12) . . ? C164 C165 C160 123.7(14) . . ? F165 C165 C160 120.3(11) . . ? C171 C166 C167 110.6(11) . . ? C171 C166 B3 120.2(9) . . ? C167 C166 B3 128.5(10) . . ? F167 C167 C168 115.6(10) . . ? F167 C167 C166 119.2(11) . . ? C168 C167 C166 125.2(12) . . ? F168 C168 C169 118.9(12) . . ? F168 C168 C167 120.0(12) . . ? C169 C168 C167 121.0(11) . . ? F169 C169 C168 121.7(12) . . ? F169 C169 C170 121.1(13) . . ? C168 C169 C170 117.2(12) . . ? F170 C170 C171 123.9(12) . . ? F170 C170 C169 117.6(13) . . ? C171 C170 C169 118.5(12) . . ? F171 C171 C170 114.4(11) . . ? F171 C171 C166 118.0(10) . . ? C170 C171 C166 127.4(11) . . ? Cl5 C172 Cl4 113.8(9) . . ? Cl6 C173 Cl7 110.9(11) . . ? Cl10 C175 Cl11 112.9(12) . . ? Cl9 C174 Cl8 110.6(13) . . ? C174 Cl9 Cl17 72.1(8) . . ? Cl17 Cl15 C177 135.0(7) . . ? Cl16 C178 Cl17 48.7(5) . . ? Cl17 Cl16 C178 69.8(6) . . ? Cl14 Cl17 Cl15 4.4(4) . . ? Cl14 Cl17 Cl16 33.0(4) . . ? Cl15 Cl17 Cl16 30.1(3) . . ? Cl14 Cl17 C178 93.2(6) . . ? Cl15 Cl17 C178 89.4(6) . . ? Cl16 Cl17 C178 61.5(6) . . ? Cl14 Cl17 Cl9 107.1(4) . . ? Cl15 Cl17 Cl9 110.3(4) . . ? Cl16 Cl17 Cl9 139.9(4) . . ? C178 Cl17 Cl9 157.2(5) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.70 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 5.690 _refine_diff_density_min -2.664 _refine_diff_density_rms 0.194 # Attachment '- 6e.cif' data_jh04 _database_code_depnum_ccdc_archive 'CCDC 818408' #TrackingRef '- 6e.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 B F20, C21 H14 Br Cl N3 Pt, C H4 O' _chemical_formula_sum 'C46 H18 B Br Cl F20 N3 O Pt' _chemical_formula_weight 1329.89 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' B B 0.0013 0.0007 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1398(2) _cell_length_b 13.2632(2) _cell_length_c 16.2501(2) _cell_angle_alpha 68.130(1) _cell_angle_beta 73.387(1) _cell_angle_gamma 82.659(1) _cell_volume 2134.53(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9879 _cell_measurement_theta_min 2.52 _cell_measurement_theta_max 35.15 _exptl_crystal_description rectangular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.069 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1276 _exptl_absorpt_coefficient_mu 4.417 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2730 _exptl_absorpt_correction_T_max 0.4488 _exptl_absorpt_process_details 'SADABS (Bruker AXS Inc, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 49804 _diffrn_reflns_av_R_equivalents 0.0241 _diffrn_reflns_av_sigmaI/netI 0.0273 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 33.73 _reflns_number_total 16927 _reflns_number_gt 15327 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.4808P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16927 _refine_ls_number_parameters 724 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0307 _refine_ls_R_factor_gt 0.0259 _refine_ls_wR_factor_ref 0.0717 _refine_ls_wR_factor_gt 0.0695 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.020 _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 0.619490(6) 0.437880(5) 0.553791(4) 0.01945(2) Uani 1 1 d . . . N1 N 0.47925(15) 0.33169(13) 0.62097(11) 0.0194(3) Uani 1 1 d . . . N2 N 0.55180(15) 0.48080(13) 0.65992(11) 0.0189(3) Uani 1 1 d . . . N3 N 0.73816(16) 0.55785(14) 0.52139(12) 0.0235(3) Uani 1 1 d . . . Cl1 Cl 0.70139(5) 0.38598(5) 0.42822(4) 0.03065(10) Uani 1 1 d . . . C1 C 0.44757(19) 0.25725(16) 0.59374(14) 0.0225(3) Uani 1 1 d . . . H1 H 0.495(2) 0.256(2) 0.5393(17) 0.014(5) Uiso 1 1 d . . . C2 C 0.3480(2) 0.18955(17) 0.64567(15) 0.0255(4) Uani 1 1 d . . . H2 H 0.328(3) 0.134(3) 0.625(2) 0.030(7) Uiso 1 1 d . . . C3 C 0.2782(2) 0.19895(18) 0.72878(15) 0.0267(4) Uani 1 1 d . . . H3 H 0.209(3) 0.155(2) 0.7639(18) 0.020(6) Uiso 1 1 d . . . C4 C 0.31193(19) 0.27500(17) 0.75741(14) 0.0240(3) Uani 1 1 d . . . H4 H 0.266(3) 0.291(3) 0.800(2) 0.039(8) Uiso 1 1 d . . . C5 C 0.41236(17) 0.34122(15) 0.70258(13) 0.0198(3) Uani 1 1 d . . . C6 C 0.45454(17) 0.42569(15) 0.72562(12) 0.0195(3) Uani 1 1 d . . . C7 C 0.40597(17) 0.45327(16) 0.80306(13) 0.0207(3) Uani 1 1 d . . . H7 H 0.329(3) 0.417(2) 0.8475(19) 0.028(7) Uiso 1 1 d . . . C8 C 0.45877(17) 0.53799(15) 0.81222(13) 0.0202(3) Uani 1 1 d . . . C9 C 0.41040(17) 0.56647(15) 0.89585(13) 0.0204(3) Uani 1 1 d . . . C10 C 0.34876(19) 0.49026(17) 0.97911(14) 0.0228(3) Uani 1 1 d . . . H10 H 0.342(3) 0.426(3) 0.986(2) 0.034(8) Uiso 1 1 d . . . C11 C 0.3036(2) 0.51714(18) 1.05790(14) 0.0259(4) Uani 1 1 d . . . H11 H 0.270(3) 0.466(2) 1.116(2) 0.030(7) Uiso 1 1 d . . . C12 C 0.3225(2) 0.62069(18) 1.05269(15) 0.0261(4) Uani 1 1 d . . . Br1 Br 0.26399(2) 0.65942(2) 1.158825(16) 0.03543(5) Uani 1 1 d . . . C13 C 0.3838(2) 0.69817(18) 0.97116(15) 0.0265(4) Uani 1 1 d . . . H13 H 0.400(3) 0.773(2) 0.968(2) 0.029(7) Uiso 1 1 d . . . C14 C 0.4267(2) 0.67083(17) 0.89313(15) 0.0241(3) Uani 1 1 d . . . H14 H 0.469(3) 0.722(2) 0.841(2) 0.029(7) Uiso 1 1 d . . . C15 C 0.55857(18) 0.59386(15) 0.74076(14) 0.0219(3) Uani 1 1 d . . . H15 H 0.598(2) 0.648(2) 0.7489(18) 0.021(6) Uiso 1 1 d . . . C16 C 0.60389(17) 0.56401(15) 0.66410(13) 0.0203(3) Uani 1 1 d . . . C17 C 0.70920(18) 0.61017(16) 0.58307(13) 0.0216(3) Uani 1 1 d . . . C18 C 0.7768(2) 0.69849(17) 0.56863(15) 0.0263(4) Uani 1 1 d . . . H18 H 0.762(3) 0.729(3) 0.607(2) 0.031(7) Uiso 1 1 d . . . C19 C 0.8781(2) 0.73149(19) 0.49209(16) 0.0317(4) Uani 1 1 d . . . H19 H 0.944(3) 0.787(3) 0.482(2) 0.042(9) Uiso 1 1 d . . . C20 C 0.9085(2) 0.6765(2) 0.43172(17) 0.0337(5) Uani 1 1 d . . . H20 H 0.985(3) 0.708(3) 0.373(2) 0.049(10) Uiso 1 1 d . . . C21 C 0.8359(2) 0.58999(18) 0.44741(15) 0.0288(4) Uani 1 1 d . . . H21 H 0.846(3) 0.551(3) 0.403(2) 0.037(8) Uiso 1 1 d . . . B1 B 0.04149(18) 0.84278(16) 0.76716(13) 0.0178(3) Uani 1 1 d . . . C22 C -0.09036(16) 0.91492(14) 0.76036(12) 0.0183(3) Uani 1 1 d . . . C23 C -0.08827(17) 1.02683(15) 0.73883(12) 0.0188(3) Uani 1 1 d . . . F23 F 0.02192(11) 1.07387(10) 0.72130(8) 0.0241(2) Uani 1 1 d . . . C24 C -0.19052(18) 1.09633(15) 0.73027(13) 0.0220(3) Uani 1 1 d . . . F24 F -0.17930(13) 1.20415(10) 0.70618(10) 0.0320(3) Uani 1 1 d . . . C25 C -0.30546(18) 1.05496(17) 0.74537(13) 0.0247(4) Uani 1 1 d . . . F25 F -0.40651(13) 1.12081(13) 0.73650(11) 0.0375(3) Uani 1 1 d . . . C26 C -0.31461(18) 0.94465(17) 0.76974(14) 0.0251(4) Uani 1 1 d . . . F26 F -0.42602(12) 0.90277(13) 0.78517(12) 0.0392(3) Uani 1 1 d . . . C27 C -0.20938(17) 0.87762(15) 0.77715(13) 0.0219(3) Uani 1 1 d . . . F27 F -0.22940(12) 0.77072(10) 0.80241(11) 0.0326(3) Uani 1 1 d . . . C28 C 0.07766(17) 0.86189(15) 0.85197(12) 0.0192(3) Uani 1 1 d . . . C29 C 0.18018(18) 0.91465(16) 0.84783(13) 0.0219(3) Uani 1 1 d . . . F29 F 0.27055(12) 0.95294(11) 0.76910(9) 0.0282(2) Uani 1 1 d . . . C30 C 0.1988(2) 0.93378(18) 0.92150(15) 0.0274(4) Uani 1 1 d . . . F30 F 0.30013(15) 0.98477(14) 0.91130(12) 0.0409(3) Uani 1 1 d . . . C31 C 0.1117(2) 0.90047(18) 1.00547(14) 0.0303(4) Uani 1 1 d . . . F31 F 0.12720(18) 0.91975(14) 1.07657(11) 0.0450(4) Uani 1 1 d . . . C32 C 0.0071(2) 0.84901(18) 1.01315(13) 0.0290(4) Uani 1 1 d . . . F32 F -0.08085(16) 0.81897(13) 1.09324(9) 0.0423(4) Uani 1 1 d . . . C33 C -0.00768(19) 0.83070(16) 0.93832(13) 0.0242(4) Uani 1 1 d . . . F33 F -0.11234(12) 0.77947(11) 0.95151(9) 0.0314(3) Uani 1 1 d . . . C34 C 0.15230(16) 0.88329(14) 0.66932(11) 0.0171(3) Uani 1 1 d . . . C35 C 0.27152(17) 0.83493(15) 0.66541(12) 0.0190(3) Uani 1 1 d . . . F35 F 0.29533(11) 0.75840(10) 0.74160(8) 0.0255(2) Uani 1 1 d . . . C36 C 0.37093(17) 0.86099(16) 0.58808(13) 0.0214(3) Uani 1 1 d . . . F36 F 0.48448(11) 0.81247(11) 0.59051(9) 0.0289(3) Uani 1 1 d . . . C37 C 0.35390(18) 0.93782(16) 0.50725(13) 0.0220(3) Uani 1 1 d . . . F37 F 0.44914(12) 0.96458(11) 0.43086(9) 0.0299(3) Uani 1 1 d . . . C38 C 0.23758(18) 0.98652(15) 0.50556(12) 0.0202(3) Uani 1 1 d . . . F38 F 0.21896(13) 1.06121(11) 0.42748(8) 0.0277(2) Uani 1 1 d . . . C39 C 0.14028(16) 0.95829(14) 0.58504(12) 0.0179(3) Uani 1 1 d . . . F39 F 0.02997(11) 1.00991(10) 0.57521(8) 0.0229(2) Uani 1 1 d . . . C40 C 0.02974(17) 0.71316(15) 0.78514(12) 0.0200(3) Uani 1 1 d . . . C41 C 0.06699(18) 0.62454(16) 0.85333(13) 0.0229(3) Uani 1 1 d . . . F41 F 0.10667(13) 0.63833(11) 0.91917(9) 0.0296(3) Uani 1 1 d . . . C42 C 0.07036(19) 0.51828(16) 0.85681(15) 0.0275(4) Uani 1 1 d . . . F42 F 0.11008(13) 0.43692(11) 0.92308(10) 0.0375(3) Uani 1 1 d . . . C43 C 0.0373(2) 0.49590(16) 0.79034(18) 0.0304(4) Uani 1 1 d . . . F43 F 0.04532(15) 0.39419(11) 0.79009(13) 0.0444(4) Uani 1 1 d . . . C44 C -0.00088(19) 0.58026(17) 0.72130(16) 0.0272(4) Uani 1 1 d . . . F44 F -0.03195(15) 0.55901(12) 0.65560(12) 0.0385(3) Uani 1 1 d . . . C45 C -0.00303(18) 0.68472(15) 0.72052(14) 0.0227(3) Uani 1 1 d . . . F45 F -0.03720(13) 0.76424(10) 0.64924(9) 0.0274(2) Uani 1 1 d . . . C46 C 0.6013(2) 0.8611(2) 0.00718(14) 0.0311(5) Uani 1 1 d . . . H46A H 0.6756 0.8846 0.0154 0.047 Uiso 1 1 calc R . . H46B H 0.6111 0.8769 -0.0583 0.047 Uiso 1 1 calc R . . H46C H 0.5915 0.7828 0.0406 0.047 Uiso 1 1 calc R . . O1 O 0.4891(2) 0.9200(2) 0.04318(14) 0.0502(5) Uani 1 1 d . . . H1A H 0.4977 0.9859 0.0074 0.075 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02013(4) 0.01756(3) 0.02066(3) -0.00784(2) -0.00370(2) -0.00076(2) N1 0.0208(7) 0.0185(7) 0.0214(6) -0.0093(5) -0.0063(5) -0.0002(5) N2 0.0193(6) 0.0165(6) 0.0229(6) -0.0075(5) -0.0074(5) -0.0016(5) N3 0.0227(7) 0.0203(7) 0.0257(7) -0.0071(6) -0.0042(6) -0.0022(6) Cl1 0.0318(2) 0.0326(2) 0.0283(2) -0.01718(19) 0.00128(18) -0.00437(19) C1 0.0247(8) 0.0211(8) 0.0247(8) -0.0117(7) -0.0060(7) -0.0003(6) C2 0.0259(9) 0.0244(9) 0.0307(9) -0.0145(7) -0.0061(7) -0.0042(7) C3 0.0248(9) 0.0261(9) 0.0316(9) -0.0143(8) -0.0030(7) -0.0061(7) C4 0.0231(8) 0.0251(9) 0.0256(8) -0.0130(7) -0.0022(7) -0.0038(7) C5 0.0206(7) 0.0197(7) 0.0215(7) -0.0099(6) -0.0059(6) -0.0001(6) C6 0.0189(7) 0.0197(7) 0.0221(7) -0.0092(6) -0.0060(6) -0.0008(6) C7 0.0197(7) 0.0221(8) 0.0228(7) -0.0113(6) -0.0046(6) -0.0005(6) C8 0.0200(7) 0.0203(8) 0.0236(7) -0.0102(6) -0.0083(6) 0.0023(6) C9 0.0201(7) 0.0211(8) 0.0246(8) -0.0118(6) -0.0095(6) 0.0031(6) C10 0.0241(8) 0.0230(8) 0.0253(8) -0.0116(7) -0.0094(7) 0.0023(6) C11 0.0263(9) 0.0293(9) 0.0251(8) -0.0123(7) -0.0095(7) 0.0036(7) C12 0.0261(9) 0.0305(10) 0.0288(9) -0.0174(8) -0.0129(7) 0.0101(7) Br1 0.04051(12) 0.04216(13) 0.03205(10) -0.02444(10) -0.01319(9) 0.01371(10) C13 0.0305(10) 0.0249(9) 0.0317(9) -0.0159(8) -0.0153(8) 0.0078(7) C14 0.0270(9) 0.0221(8) 0.0291(9) -0.0131(7) -0.0125(7) 0.0032(7) C15 0.0243(8) 0.0181(7) 0.0263(8) -0.0089(6) -0.0095(7) -0.0001(6) C16 0.0197(7) 0.0180(7) 0.0241(7) -0.0071(6) -0.0079(6) 0.0001(6) C17 0.0212(8) 0.0200(8) 0.0242(8) -0.0067(6) -0.0079(6) -0.0010(6) C18 0.0287(9) 0.0228(9) 0.0289(9) -0.0077(7) -0.0096(8) -0.0055(7) C19 0.0320(10) 0.0283(10) 0.0335(10) -0.0065(8) -0.0076(8) -0.0118(8) C20 0.0308(10) 0.0320(11) 0.0320(10) -0.0068(9) -0.0008(8) -0.0097(8) C21 0.0286(10) 0.0265(9) 0.0276(9) -0.0089(8) -0.0005(7) -0.0057(8) B1 0.0170(8) 0.0180(8) 0.0176(7) -0.0047(6) -0.0056(6) 0.0008(6) C22 0.0180(7) 0.0177(7) 0.0178(7) -0.0046(6) -0.0052(6) 0.0003(5) C23 0.0190(7) 0.0189(7) 0.0177(7) -0.0063(6) -0.0043(6) 0.0004(6) F23 0.0221(5) 0.0213(5) 0.0298(6) -0.0098(4) -0.0059(4) -0.0038(4) C24 0.0245(8) 0.0174(7) 0.0214(7) -0.0061(6) -0.0045(6) 0.0036(6) F24 0.0344(7) 0.0178(5) 0.0397(7) -0.0097(5) -0.0065(6) 0.0054(5) C25 0.0208(8) 0.0258(9) 0.0237(8) -0.0072(7) -0.0062(7) 0.0082(6) F25 0.0244(6) 0.0354(7) 0.0463(8) -0.0103(6) -0.0114(6) 0.0146(5) C26 0.0166(7) 0.0280(9) 0.0278(8) -0.0072(7) -0.0055(7) 0.0002(6) F26 0.0165(5) 0.0400(8) 0.0571(9) -0.0125(7) -0.0086(6) -0.0036(5) C27 0.0192(7) 0.0188(7) 0.0251(8) -0.0050(6) -0.0055(6) -0.0011(6) F27 0.0230(6) 0.0199(5) 0.0502(8) -0.0076(5) -0.0069(5) -0.0043(4) C28 0.0201(7) 0.0194(7) 0.0165(6) -0.0051(6) -0.0054(6) 0.0029(6) C29 0.0234(8) 0.0238(8) 0.0204(7) -0.0095(6) -0.0074(6) 0.0024(6) F29 0.0250(6) 0.0352(7) 0.0276(6) -0.0159(5) -0.0022(5) -0.0084(5) C30 0.0305(10) 0.0296(10) 0.0301(9) -0.0164(8) -0.0152(8) 0.0068(7) F30 0.0417(8) 0.0492(9) 0.0496(8) -0.0283(7) -0.0236(7) -0.0017(7) C31 0.0464(12) 0.0276(10) 0.0231(8) -0.0138(7) -0.0181(9) 0.0134(9) F31 0.0746(12) 0.0430(8) 0.0305(6) -0.0226(6) -0.0298(7) 0.0205(8) C32 0.0377(11) 0.0248(9) 0.0183(7) -0.0061(7) -0.0042(7) 0.0093(8) F32 0.0562(10) 0.0399(8) 0.0189(5) -0.0090(5) 0.0035(6) 0.0048(7) C33 0.0242(8) 0.0232(8) 0.0195(7) -0.0049(6) -0.0030(6) 0.0045(6) F33 0.0253(6) 0.0310(6) 0.0269(6) -0.0024(5) 0.0005(5) -0.0034(5) C34 0.0171(7) 0.0179(7) 0.0174(6) -0.0067(6) -0.0054(5) -0.0001(5) C35 0.0195(7) 0.0187(7) 0.0202(7) -0.0075(6) -0.0073(6) 0.0015(6) F35 0.0237(5) 0.0260(6) 0.0239(5) -0.0044(4) -0.0105(4) 0.0064(4) C36 0.0183(7) 0.0221(8) 0.0254(8) -0.0116(7) -0.0049(6) 0.0025(6) F36 0.0183(5) 0.0326(6) 0.0358(6) -0.0155(5) -0.0057(5) 0.0071(4) C37 0.0216(8) 0.0223(8) 0.0208(7) -0.0097(6) -0.0001(6) -0.0023(6) F37 0.0258(6) 0.0323(6) 0.0246(5) -0.0107(5) 0.0061(5) -0.0032(5) C38 0.0237(8) 0.0199(8) 0.0166(7) -0.0065(6) -0.0042(6) -0.0014(6) F38 0.0341(6) 0.0279(6) 0.0158(5) -0.0034(4) -0.0051(4) 0.0009(5) C39 0.0187(7) 0.0191(7) 0.0171(6) -0.0076(6) -0.0056(6) 0.0012(6) F39 0.0204(5) 0.0276(6) 0.0198(5) -0.0066(4) -0.0086(4) 0.0048(4) C40 0.0176(7) 0.0172(7) 0.0220(7) -0.0043(6) -0.0047(6) 0.0012(5) C41 0.0185(7) 0.0194(8) 0.0237(8) -0.0013(6) -0.0043(6) 0.0015(6) F41 0.0314(6) 0.0283(6) 0.0250(5) -0.0034(5) -0.0122(5) 0.0059(5) C42 0.0198(8) 0.0164(8) 0.0346(10) 0.0011(7) -0.0044(7) 0.0020(6) F42 0.0311(7) 0.0211(6) 0.0430(7) 0.0059(5) -0.0088(6) 0.0042(5) C43 0.0223(8) 0.0162(8) 0.0471(12) -0.0088(8) -0.0053(8) 0.0024(6) F43 0.0390(8) 0.0173(6) 0.0779(12) -0.0169(7) -0.0199(8) 0.0067(5) C44 0.0222(8) 0.0222(9) 0.0399(11) -0.0144(8) -0.0084(8) 0.0019(7) F44 0.0422(8) 0.0289(7) 0.0589(9) -0.0255(7) -0.0246(7) 0.0069(6) C45 0.0211(8) 0.0168(7) 0.0286(8) -0.0054(6) -0.0087(7) 0.0015(6) F45 0.0351(6) 0.0212(5) 0.0312(6) -0.0090(5) -0.0186(5) 0.0033(5) C46 0.0340(10) 0.0494(13) 0.0221(8) -0.0241(9) -0.0041(7) -0.0149(9) O1 0.0448(11) 0.0797(16) 0.0381(9) -0.0212(10) -0.0238(8) -0.0118(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N2 1.9352(16) . ? Pt1 N1 2.0143(16) . ? Pt1 N3 2.0179(17) . ? Pt1 Cl1 2.3003(5) . ? N1 C1 1.341(2) . ? N1 C5 1.366(2) . ? N2 C16 1.342(2) . ? N2 C6 1.345(2) . ? N3 C21 1.342(3) . ? N3 C17 1.366(3) . ? C1 C2 1.380(3) . ? C1 H1 0.89(2) . ? C2 C3 1.394(3) . ? C2 H2 0.98(3) . ? C3 C4 1.386(3) . ? C3 H3 0.94(3) . ? C4 C5 1.384(3) . ? C4 H4 0.81(3) . ? C5 C6 1.471(3) . ? C6 C7 1.383(3) . ? C7 C8 1.405(3) . ? C7 H7 0.99(3) . ? C8 C15 1.402(3) . ? C8 C9 1.480(3) . ? C9 C10 1.397(3) . ? C9 C14 1.402(3) . ? C10 C11 1.395(3) . ? C10 H10 0.83(3) . ? C11 C12 1.384(3) . ? C11 H11 0.94(3) . ? C12 C13 1.388(3) . ? C12 Br1 1.896(2) . ? C13 C14 1.385(3) . ? C13 H13 1.01(3) . ? C14 H14 0.91(3) . ? C15 C16 1.386(3) . ? C15 H15 0.95(3) . ? C16 C17 1.478(3) . ? C17 C18 1.383(3) . ? C18 C19 1.389(3) . ? C18 H18 0.83(3) . ? C19 C20 1.374(4) . ? C19 H19 1.04(4) . ? C20 C21 1.392(3) . ? C20 H20 1.07(4) . ? C21 H21 1.02(3) . ? B1 C40 1.649(3) . ? B1 C28 1.652(3) . ? B1 C22 1.655(3) . ? B1 C34 1.659(3) . ? C22 C27 1.392(3) . ? C22 C23 1.394(3) . ? C23 F23 1.357(2) . ? C23 C24 1.376(3) . ? C24 F24 1.347(2) . ? C24 C25 1.378(3) . ? C25 F25 1.341(2) . ? C25 C26 1.375(3) . ? C26 F26 1.344(2) . ? C26 C27 1.383(3) . ? C27 F27 1.350(2) . ? C28 C29 1.387(3) . ? C28 C33 1.396(2) . ? C29 F29 1.348(2) . ? C29 C30 1.386(3) . ? C30 F30 1.328(3) . ? C30 C31 1.379(3) . ? C31 F31 1.332(2) . ? C31 C32 1.377(4) . ? C32 F32 1.341(2) . ? C32 C33 1.382(3) . ? C33 F33 1.348(3) . ? C34 C39 1.393(2) . ? C34 C35 1.394(2) . ? C35 F35 1.348(2) . ? C35 C36 1.380(3) . ? C36 F36 1.348(2) . ? C36 C37 1.377(3) . ? C37 F37 1.344(2) . ? C37 C38 1.375(3) . ? C38 F38 1.340(2) . ? C38 C39 1.388(2) . ? C39 F39 1.349(2) . ? C40 C45 1.388(3) . ? C40 C41 1.396(2) . ? C41 F41 1.345(3) . ? C41 C42 1.385(3) . ? C42 F42 1.343(2) . ? C42 C43 1.373(4) . ? C43 F43 1.342(3) . ? C43 C44 1.381(3) . ? C44 F44 1.342(3) . ? C44 C45 1.378(3) . ? C45 F45 1.356(2) . ? C46 O1 1.479(4) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? O1 H1A 0.8499 . ? 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 N2 Pt1 N1 81.12(6) . . ? N2 Pt1 N3 80.87(7) . . ? N1 Pt1 N3 161.98(7) . . ? N2 Pt1 Cl1 179.48(5) . . ? N1 Pt1 Cl1 98.98(5) . . ? N3 Pt1 Cl1 99.03(5) . . ? C1 N1 C5 119.73(16) . . ? C1 N1 Pt1 127.31(13) . . ? C5 N1 Pt1 112.96(12) . . ? C16 N2 C6 123.40(17) . . ? C16 N2 Pt1 118.48(13) . . ? C6 N2 Pt1 118.12(13) . . ? C21 N3 C17 119.77(18) . . ? C21 N3 Pt1 126.99(15) . . ? C17 N3 Pt1 113.22(13) . . ? N1 C1 C2 121.90(18) . . ? N1 C1 H1 114.8(16) . . ? C2 C1 H1 123.2(16) . . ? C1 C2 C3 119.01(19) . . ? C1 C2 H2 120.4(17) . . ? C3 C2 H2 120.6(17) . . ? C4 C3 C2 119.06(19) . . ? C4 C3 H3 121.3(17) . . ? C2 C3 H3 119.7(17) . . ? C5 C4 C3 119.63(19) . . ? C5 C4 H4 118(2) . . ? C3 C4 H4 121(2) . . ? N1 C5 C4 120.66(17) . . ? N1 C5 C6 115.29(16) . . ? C4 C5 C6 124.05(17) . . ? N2 C6 C7 119.30(17) . . ? N2 C6 C5 112.48(16) . . ? C7 C6 C5 128.21(17) . . ? C6 C7 C8 119.79(17) . . ? C6 C7 H7 118.1(17) . . ? C8 C7 H7 121.8(17) . . ? C15 C8 C7 118.38(17) . . ? C15 C8 C9 121.10(17) . . ? C7 C8 C9 120.52(17) . . ? C10 C9 C14 118.54(18) . . ? C10 C9 C8 121.05(17) . . ? C14 C9 C8 120.40(18) . . ? C11 C10 C9 120.98(19) . . ? C11 C10 H10 116(2) . . ? C9 C10 H10 123(2) . . ? C12 C11 C10 118.8(2) . . ? C12 C11 H11 117.7(19) . . ? C10 C11 H11 123.1(19) . . ? C11 C12 C13 121.67(19) . . ? C11 C12 Br1 119.89(17) . . ? C13 C12 Br1 118.44(16) . . ? C14 C13 C12 118.9(2) . . ? C14 C13 H13 119.2(17) . . ? C12 C13 H13 121.8(17) . . ? C13 C14 C9 121.1(2) . . ? C13 C14 H14 117.5(19) . . ? C9 C14 H14 121.3(19) . . ? C16 C15 C8 119.95(17) . . ? C16 C15 H15 121.6(16) . . ? C8 C15 H15 118.3(16) . . ? N2 C16 C15 119.15(17) . . ? N2 C16 C17 112.41(17) . . ? C15 C16 C17 128.41(17) . . ? N3 C17 C18 120.79(18) . . ? N3 C17 C16 114.85(16) . . ? C18 C17 C16 124.35(19) . . ? C17 C18 C19 119.3(2) . . ? C17 C18 H18 121(2) . . ? C19 C18 H18 119(2) . . ? C20 C19 C18 119.4(2) . . ? C20 C19 H19 115.3(19) . . ? C18 C19 H19 124.3(19) . . ? C19 C20 C21 119.4(2) . . ? C19 C20 H20 115(2) . . ? C21 C20 H20 125(2) . . ? N3 C21 C20 121.2(2) . . ? N3 C21 H21 114.4(18) . . ? C20 C21 H21 124.1(18) . . ? C40 B1 C28 112.70(14) . . ? C40 B1 C22 114.27(14) . . ? C28 B1 C22 102.90(14) . . ? C40 B1 C34 102.47(14) . . ? C28 B1 C34 112.78(14) . . ? C22 B1 C34 112.11(14) . . ? C27 C22 C23 113.18(16) . . ? C27 C22 B1 128.03(16) . . ? C23 C22 B1 118.73(15) . . ? F23 C23 C24 115.92(16) . . ? F23 C23 C22 119.29(16) . . ? C24 C23 C22 124.74(17) . . ? F24 C24 C23 120.86(18) . . ? F24 C24 C25 119.73(17) . . ? C23 C24 C25 119.41(18) . . ? F25 C25 C26 120.53(19) . . ? F25 C25 C24 120.77(19) . . ? C26 C25 C24 118.69(17) . . ? F26 C26 C25 119.54(18) . . ? F26 C26 C27 120.36(19) . . ? C25 C26 C27 120.09(18) . . ? F27 C27 C26 115.08(17) . . ? F27 C27 C22 121.09(17) . . ? C26 C27 C22 123.82(18) . . ? C29 C28 C33 113.18(17) . . ? C29 C28 B1 128.07(16) . . ? C33 C28 B1 118.51(17) . . ? F29 C29 C30 114.45(18) . . ? F29 C29 C28 121.31(17) . . ? C30 C29 C28 124.23(19) . . ? F30 C30 C31 119.79(19) . . ? F30 C30 C29 120.1(2) . . ? C31 C30 C29 120.1(2) . . ? F31 C31 C32 121.0(2) . . ? F31 C31 C30 120.8(2) . . ? C32 C31 C30 118.15(19) . . ? F32 C32 C31 119.3(2) . . ? F32 C32 C33 120.6(2) . . ? C31 C32 C33 120.09(19) . . ? F33 C33 C32 116.48(18) . . ? F33 C33 C28 119.26(18) . . ? C32 C33 C28 124.3(2) . . ? C39 C34 C35 113.14(15) . . ? C39 C34 B1 127.58(15) . . ? C35 C34 B1 119.17(15) . . ? F35 C35 C36 115.95(16) . . ? F35 C35 C34 119.46(15) . . ? C36 C35 C34 124.58(16) . . ? F36 C36 C37 119.52(17) . . ? F36 C36 C35 121.00(17) . . ? C37 C36 C35 119.48(17) . . ? F37 C37 C38 120.33(17) . . ? F37 C37 C36 120.68(18) . . ? C38 C37 C36 118.99(17) . . ? F38 C38 C37 119.91(16) . . ? F38 C38 C39 120.42(17) . . ? C37 C38 C39 119.67(16) . . ? F39 C39 C38 114.64(15) . . ? F39 C39 C34 121.28(15) . . ? C38 C39 C34 124.08(17) . . ? C45 C40 C41 113.50(18) . . ? C45 C40 B1 119.17(15) . . ? C41 C40 B1 126.64(17) . . ? F41 C41 C42 115.37(17) . . ? F41 C41 C40 121.14(18) . . ? C42 C41 C40 123.5(2) . . ? F42 C42 C43 119.5(2) . . ? F42 C42 C41 120.5(2) . . ? C43 C42 C41 120.02(18) . . ? F43 C43 C42 121.0(2) . . ? F43 C43 C44 119.9(2) . . ? C42 C43 C44 119.1(2) . . ? F44 C44 C45 121.7(2) . . ? F44 C44 C43 119.4(2) . . ? C45 C44 C43 118.9(2) . . ? F45 C45 C44 116.07(19) . . ? F45 C45 C40 118.98(17) . . ? C44 C45 C40 124.93(19) . . ? O1 C46 H46A 109.5 . . ? O1 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? O1 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C46 O1 H1A 105.6 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1A O1 0.85 1.21 2.062(5) 179.3 2_675 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 33.73 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.217 _refine_diff_density_min -1.491 _refine_diff_density_rms 0.117