# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Holger Braunschweig' 'Helen Green' 'Krzysztof Radacki' 'Katharina Uttinger' _publ_contact_author_name 'Holger Braunschweig' _publ_contact_author_email H.BRAUNSCHWEIG@MAIL.UNI-WUERZBURG.DE _publ_section_title ; Synthesis of eta1-Borazine Complexes of Palladium and Platinum ; # Attachment 'KR258.cif' data_KR258.cif _database_code_depnum_ccdc_archive 'CCDC 683077' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C36 H69 B3 Br2 N3 P2 Pt, C32 H12 B F24, 2(C H2 Cl2)' _chemical_formula_sum 'C70 H85 B4 Br2 Cl4 F24 N3 P2 Pt' _chemical_formula_weight 2026.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 13.4216(3) _cell_length_b 15.2265(4) _cell_length_c 20.5462(5) _cell_angle_alpha 85.1500(10) _cell_angle_beta 77.9120(10) _cell_angle_gamma 87.2790(10) _cell_volume 4089.19(17) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9775 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 30.28 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.646 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2016 _exptl_absorpt_coefficient_mu 2.960 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.45 _exptl_absorpt_correction_T_max 0.69 _exptl_absorpt_process_details 'Sadabs 2008 (Brucker 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 355345 _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.02 _diffrn_reflns_theta_max 33.15 _reflns_number_total 26228 _reflns_number_gt 23563 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 1.0-27 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.12A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.12A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0532P)^2^+16.2729P] 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 26228 _refine_ls_number_parameters 1041 _refine_ls_number_restraints 288 _refine_ls_R_factor_all 0.0498 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.1164 _refine_ls_wR_factor_gt 0.1120 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.006 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 0.136193(6) 0.141579(5) 0.253293(4) 0.01415(2) Uani 1 1 d . . . B1 B 0.1578(2) 0.03532(17) 0.20005(14) 0.0176(5) Uani 1 1 d . . . N1 N 0.09297(16) -0.03885(13) 0.21711(11) 0.0196(4) Uani 1 1 d . . . H1 H 0.0424 -0.0374 0.2521 0.024 Uiso 1 1 calc R . . B2 B 0.1070(2) -0.11431(18) 0.18000(15) 0.0217(6) Uani 1 1 d . . . Br2 Br 0.00964(2) -0.207555(18) 0.201771(18) 0.03500(7) Uani 1 1 d . . . N2 N 0.19155(17) -0.11955(15) 0.12606(12) 0.0239(5) Uani 1 1 d . . . H2 H 0.2017 -0.1668 0.1034 0.029 Uiso 1 1 calc R . . B3 B 0.2600(2) -0.04924(19) 0.10827(15) 0.0221(6) Uani 1 1 d . . . Br3 Br 0.37959(2) -0.05805(2) 0.037986(17) 0.03735(8) Uani 1 1 d . . . N3 N 0.24033(16) 0.02824(14) 0.14329(11) 0.0207(4) Uani 1 1 d . . . H3 H 0.2799 0.0735 0.1298 0.025 Uiso 1 1 calc R . . P1 P 0.22041(4) 0.08250(4) 0.33379(3) 0.01537(11) Uani 1 1 d . . . C1 C 0.36038(18) 0.07283(16) 0.31314(13) 0.0197(5) Uani 1 1 d . . . H1A H 0.3852 0.0665 0.3560 0.024 Uiso 1 1 calc R . . C2 C 0.4071(2) 0.15568(17) 0.27250(15) 0.0256(6) Uani 1 1 d . . . H2A H 0.3813 0.1649 0.2306 0.031 Uiso 1 1 calc R . . H2B H 0.3863 0.2078 0.2984 0.031 Uiso 1 1 calc R . . C3 C 0.5240(2) 0.1464(2) 0.25584(18) 0.0325(7) Uani 1 1 d . . . H3A H 0.5525 0.1995 0.2284 0.039 Uiso 1 1 calc R . . H3B H 0.5501 0.1418 0.2977 0.039 Uiso 1 1 calc R . . C4 C 0.5589(2) 0.0644(2) 0.21767(17) 0.0330(7) Uani 1 1 d . . . H4A H 0.6342 0.0582 0.2091 0.040 Uiso 1 1 calc R . . H4B H 0.5378 0.0710 0.1741 0.040 Uiso 1 1 calc R . . C5 C 0.5120(2) -0.0182(2) 0.25829(17) 0.0303(7) Uani 1 1 d . . . H5A H 0.5329 -0.0702 0.2323 0.036 Uiso 1 1 calc R . . H5B H 0.5383 -0.0275 0.3000 0.036 Uiso 1 1 calc R . . C6 C 0.39606(19) -0.01010(17) 0.27562(14) 0.0230(5) Uani 1 1 d . . . H6A H 0.3687 -0.0630 0.3038 0.028 Uiso 1 1 calc R . . H6B H 0.3691 -0.0070 0.2341 0.028 Uiso 1 1 calc R . . C11 C 0.17642(18) -0.02449(15) 0.37452(12) 0.0190(5) Uani 1 1 d . . . H11 H 0.1945 -0.0678 0.3396 0.023 Uiso 1 1 calc R . . C12 C 0.2267(2) -0.06016(19) 0.43214(15) 0.0291(6) Uani 1 1 d . . . H12A H 0.2061 -0.0224 0.4700 0.035 Uiso 1 1 calc R . . H12B H 0.3017 -0.0590 0.4175 0.035 Uiso 1 1 calc R . . C13 C 0.1940(2) -0.1551(2) 0.45471(17) 0.0329(7) Uani 1 1 d . . . H13A H 0.2209 -0.1936 0.4182 0.039 Uiso 1 1 calc R . . H13B H 0.2237 -0.1765 0.4936 0.039 Uiso 1 1 calc R . . C14 C 0.0781(2) -0.1610(2) 0.47373(17) 0.0346(7) Uani 1 1 d . . . H14A H 0.0600 -0.2237 0.4830 0.042 Uiso 1 1 calc R . . H14B H 0.0525 -0.1309 0.5151 0.042 Uiso 1 1 calc R . . C15 C 0.0263(2) -0.1194(2) 0.41902(18) 0.0345(7) Uani 1 1 d . . . H15A H -0.0485 -0.1191 0.4354 0.041 Uiso 1 1 calc R . . H15B H 0.0429 -0.1554 0.3800 0.041 Uiso 1 1 calc R . . C16 C 0.0602(2) -0.02512(17) 0.39746(15) 0.0246(6) Uani 1 1 d . . . H16A H 0.0385 0.0124 0.4353 0.029 Uiso 1 1 calc R . . H16B H 0.0277 -0.0008 0.3605 0.029 Uiso 1 1 calc R . . C21 C 0.18114(18) 0.16856(15) 0.39324(12) 0.0178(5) Uani 1 1 d . . . H21 H 0.1147 0.1503 0.4222 0.021 Uiso 1 1 calc R . . C22 C 0.2516(2) 0.18580(18) 0.44016(14) 0.0251(5) Uani 1 1 d . . . H22A H 0.3197 0.2013 0.4135 0.030 Uiso 1 1 calc R . . H22B H 0.2597 0.1315 0.4689 0.030 Uiso 1 1 calc R . . C23 C 0.2086(2) 0.26099(19) 0.48409(14) 0.0281(6) Uani 1 1 d . . . H23A H 0.1440 0.2429 0.5142 0.034 Uiso 1 1 calc R . . H23B H 0.2574 0.2729 0.5121 0.034 Uiso 1 1 calc R . . C24 C 0.1893(3) 0.34478(19) 0.44197(15) 0.0327(7) Uani 1 1 d . . . H24A H 0.2548 0.3657 0.4146 0.039 Uiso 1 1 calc R . . H24B H 0.1595 0.3914 0.4717 0.039 Uiso 1 1 calc R . . C25 C 0.1170(2) 0.32881(17) 0.39628(15) 0.0288(6) Uani 1 1 d . . . H25A H 0.0492 0.3135 0.4236 0.035 Uiso 1 1 calc R . . H25B H 0.1086 0.3833 0.3678 0.035 Uiso 1 1 calc R . . C26 C 0.1588(2) 0.25423(16) 0.35248(13) 0.0211(5) Uani 1 1 d . . . H26A H 0.2224 0.2730 0.3215 0.025 Uiso 1 1 calc R . . H26B H 0.1088 0.2424 0.3253 0.025 Uiso 1 1 calc R . . P2 P 0.04087(4) 0.22319(4) 0.18631(3) 0.01475(11) Uani 1 1 d . . . C31 C -0.06558(18) 0.27747(15) 0.24215(12) 0.0177(5) Uani 1 1 d . . . H31 H -0.0334 0.3212 0.2644 0.021 Uiso 1 1 calc R . . C32 C -0.1214(2) 0.21432(16) 0.29899(13) 0.0211(5) Uani 1 1 d . . . H32A H -0.1575 0.1705 0.2802 0.025 Uiso 1 1 calc R . . H32B H -0.0712 0.1821 0.3219 0.025 Uiso 1 1 calc R . . C33 C -0.1985(2) 0.26529(18) 0.34953(13) 0.0236(5) Uani 1 1 d . . . H33A H -0.2364 0.2232 0.3842 0.028 Uiso 1 1 calc R . . H33B H -0.1616 0.3046 0.3717 0.028 Uiso 1 1 calc R . . C34 C -0.2735(2) 0.32003(19) 0.31515(15) 0.0273(6) Uani 1 1 d . . . H34A H -0.3195 0.3550 0.3482 0.033 Uiso 1 1 calc R . . H34B H -0.3156 0.2802 0.2973 0.033 Uiso 1 1 calc R . . C35 C -0.2178(2) 0.38197(18) 0.25834(15) 0.0276(6) Uani 1 1 d . . . H35A H -0.1810 0.4255 0.2768 0.033 Uiso 1 1 calc R . . H35B H -0.2681 0.4146 0.2357 0.033 Uiso 1 1 calc R . . C36 C -0.1419(2) 0.33125(17) 0.20749(13) 0.0226(5) Uani 1 1 d . . . H36A H -0.1049 0.3732 0.1723 0.027 Uiso 1 1 calc R . . H36B H -0.1790 0.2912 0.1861 0.027 Uiso 1 1 calc R . . C41 C 0.11696(19) 0.31338(16) 0.13743(12) 0.0196(5) Uani 1 1 d . . . H41 H 0.0753 0.3456 0.1075 0.024 Uiso 1 1 calc R . . C42 C 0.1484(2) 0.37987(17) 0.18127(14) 0.0252(6) Uani 1 1 d . . . H42A H 0.0865 0.4077 0.2077 0.030 Uiso 1 1 calc R . . H42B H 0.1870 0.3486 0.2127 0.030 Uiso 1 1 calc R . . C43 C 0.2144(2) 0.45145(19) 0.13812(16) 0.0322(7) Uani 1 1 d . . . H43A H 0.1732 0.4865 0.1099 0.039 Uiso 1 1 calc R . . H43B H 0.2362 0.4918 0.1675 0.039 Uiso 1 1 calc R . . C44 C 0.3077(3) 0.4123(2) 0.09395(18) 0.0395(8) Uani 1 1 d . . . H44A H 0.3529 0.3830 0.1221 0.047 Uiso 1 1 calc R . . H44B H 0.3459 0.4601 0.0650 0.047 Uiso 1 1 calc R . . C45 C 0.2779(3) 0.3455(2) 0.05056(17) 0.0376(8) Uani 1 1 d . . . H45A H 0.3402 0.3180 0.0244 0.045 Uiso 1 1 calc R . . H45B H 0.2392 0.3760 0.0188 0.045 Uiso 1 1 calc R . . C46 C 0.2126(2) 0.27363(19) 0.09382(14) 0.0268(6) Uani 1 1 d . . . H46A H 0.1921 0.2324 0.0646 0.032 Uiso 1 1 calc R . . H46B H 0.2535 0.2398 0.1228 0.032 Uiso 1 1 calc R . . C51 C -0.00347(18) 0.16194(15) 0.12439(12) 0.0170(5) Uani 1 1 d . . . H51 H 0.0566 0.1246 0.1043 0.020 Uiso 1 1 calc R . . C52 C -0.0356(2) 0.21542(17) 0.06501(12) 0.0214(5) Uani 1 1 d . . . H52A H -0.0998 0.2492 0.0807 0.026 Uiso 1 1 calc R . . H52B H 0.0176 0.2578 0.0441 0.026 Uiso 1 1 calc R . . C53 C -0.0510(2) 0.15266(19) 0.01371(13) 0.0269(6) Uani 1 1 d . . . H53A H -0.0743 0.1871 -0.0237 0.032 Uiso 1 1 calc R . . H53B H 0.0149 0.1230 -0.0046 0.032 Uiso 1 1 calc R . . C54 C -0.1288(2) 0.0833(2) 0.04428(15) 0.0317(6) Uani 1 1 d . . . H54A H -0.1321 0.0412 0.0107 0.038 Uiso 1 1 calc R . . H54B H -0.1969 0.1123 0.0568 0.038 Uiso 1 1 calc R . . C55 C -0.1013(2) 0.03298(18) 0.10626(14) 0.0284(6) Uani 1 1 d . . . H55A H -0.1563 -0.0078 0.1271 0.034 Uiso 1 1 calc R . . H55B H -0.0377 -0.0026 0.0929 0.034 Uiso 1 1 calc R . . C56 C -0.08660(19) 0.09649(16) 0.15671(12) 0.0203(5) Uani 1 1 d . . . H56A H -0.0667 0.0629 0.1957 0.024 Uiso 1 1 calc R . . H56B H -0.1515 0.1291 0.1726 0.024 Uiso 1 1 calc R . . B4 B 0.66307(19) 0.67047(16) 0.31061(13) 0.0146(5) Uani 1 1 d . . . C61 C 0.64742(16) 0.76090(14) 0.35031(11) 0.0137(4) Uani 1 1 d . . . C62 C 0.57422(17) 0.76607(15) 0.40978(11) 0.0154(4) Uani 1 1 d . . . H62 H 0.5280 0.7195 0.4238 0.019 Uiso 1 1 calc R . . C63 C 0.56736(17) 0.83753(15) 0.44898(11) 0.0162(4) Uani 1 1 d . . . C64 C 0.63196(18) 0.90793(15) 0.42969(12) 0.0169(5) Uani 1 1 d . . . H64 H 0.6262 0.9574 0.4557 0.020 Uiso 1 1 calc R . . C65 C 0.70538(17) 0.90365(14) 0.37101(11) 0.0150(4) Uani 1 1 d . . . C66 C 0.71308(16) 0.83169(14) 0.33253(11) 0.0145(4) Uani 1 1 d . . . H66 H 0.7645 0.8306 0.2930 0.017 Uiso 1 1 calc R . . C67 C 0.4904(2) 0.83796(18) 0.51342(13) 0.0224(5) Uani 1 1 d . . . F61 F 0.49292(18) 0.76303(13) 0.55142(10) 0.0426(5) Uani 1 1 d . . . F62 F 0.39647(15) 0.8522(2) 0.50450(11) 0.0654(9) Uani 1 1 d . . . F63 F 0.50658(16) 0.90141(13) 0.55191(10) 0.0394(5) Uani 1 1 d . . . C68 C 0.77308(19) 0.98033(16) 0.34833(13) 0.0206(5) Uani 1 1 d . . . F64 F 0.73109(16) 1.04253(14) 0.31265(15) 0.0667(6) Uani 1 1 d . . . F65 F 0.79664(17) 1.01955(14) 0.39830(10) 0.0471(5) Uani 1 1 d . . . F66 F 0.86138(15) 0.95850(13) 0.30954(11) 0.0441(5) Uani 1 1 d . . . C71 C 0.72772(18) 0.60411(14) 0.35473(11) 0.0154(4) Uani 1 1 d . . . C72 C 0.83290(18) 0.61311(15) 0.34801(12) 0.0181(5) Uani 1 1 d . . . H72 H 0.8667 0.6558 0.3155 0.022 Uiso 1 1 calc R . . C73 C 0.88939(19) 0.56156(15) 0.38732(13) 0.0204(5) Uani 1 1 d . . . C74 C 0.8433(2) 0.49827(16) 0.43537(13) 0.0239(5) Uani 1 1 d . . . H74 H 0.8823 0.4611 0.4607 0.029 Uiso 1 1 calc R . . C75 C 0.7385(2) 0.49110(15) 0.44514(12) 0.0225(5) Uani 1 1 d . A . C76 C 0.6818(2) 0.54293(15) 0.40575(12) 0.0192(5) Uani 1 1 d . . . H76 H 0.6101 0.5366 0.4137 0.023 Uiso 1 1 calc R . . C77 C 1.0012(2) 0.57692(19) 0.37709(16) 0.0289(6) Uani 1 1 d . . . F71 F 1.05393(15) 0.54842(17) 0.31944(11) 0.0457(6) Uani 1 1 d . . . F72 F 1.02015(15) 0.66242(14) 0.37551(15) 0.0593(7) Uani 1 1 d . . . F73 F 1.04399(15) 0.53543(15) 0.42456(10) 0.0423(5) Uani 1 1 d . . . C78 C 0.68449(14) 0.42932(13) 0.50078(10) 0.0328(7) Uani 1 1 d D . . F74 F 0.6713(4) 0.4621(3) 0.55885(15) 0.0543(8) Uani 0.475(3) 1 d PDU A 1 F75 F 0.5923(2) 0.4095(3) 0.4946(2) 0.0631(9) Uani 0.475(3) 1 d PDU A 1 F76 F 0.7342(3) 0.3538(2) 0.5061(2) 0.0580(9) Uani 0.475(3) 1 d PDU A 1 F74B F 0.6287(3) 0.3736(2) 0.48072(18) 0.0543(8) Uani 0.525(3) 1 d PDU A 2 F75B F 0.7474(3) 0.3816(3) 0.5319(2) 0.0631(9) Uani 0.525(3) 1 d PDU A 2 F76B F 0.6231(3) 0.4715(2) 0.54741(18) 0.0580(9) Uani 0.525(3) 1 d PDU A 2 C81 C 0.55380(17) 0.63174(15) 0.30427(11) 0.0158(4) Uani 1 1 d . . . C82 C 0.54080(18) 0.54183(15) 0.29992(12) 0.0165(4) Uani 1 1 d . . . H82 H 0.5944 0.5011 0.3062 0.020 Uiso 1 1 calc R . . C83 C 0.45209(19) 0.51002(15) 0.28669(12) 0.0189(5) Uani 1 1 d . . . C84 C 0.3730(2) 0.56691(17) 0.27541(14) 0.0245(5) Uani 1 1 d . . . H84 H 0.3124 0.5454 0.2664 0.029 Uiso 1 1 calc R . . C85 C 0.3851(2) 0.65675(18) 0.27777(16) 0.0274(6) Uani 1 1 d . B . C86 C 0.47254(19) 0.68821(16) 0.29303(13) 0.0214(5) Uani 1 1 d . . . H86 H 0.4773 0.7498 0.2959 0.026 Uiso 1 1 calc R . . C87 C 0.4447(2) 0.41316(17) 0.28291(15) 0.0274(6) Uani 1 1 d . . . F81 F 0.45346(16) 0.36665(12) 0.33942(11) 0.0412(5) Uani 1 1 d . . . F82 F 0.35631(15) 0.39112(12) 0.26908(12) 0.0461(5) Uani 1 1 d . . . F83 F 0.51942(19) 0.38094(13) 0.23573(12) 0.0504(6) Uani 1 1 d . . . C88 C 0.30386(17) 0.71874(14) 0.26176(10) 0.0543(9) Uani 1 1 d D . . F84 F 0.2685(3) 0.6985(3) 0.20993(16) 0.0620(9) Uani 0.527(3) 1 d PDU B 1 F85 F 0.3186(3) 0.80232(16) 0.2577(2) 0.0501(7) Uani 0.527(3) 1 d PDU B 1 F86 F 0.2216(3) 0.7105(3) 0.31222(19) 0.0779(12) Uani 0.527(3) 1 d PDU B 1 F84B F 0.2536(3) 0.7667(3) 0.30835(18) 0.0620(9) Uani 0.473(3) 1 d PDU B 2 F85B F 0.2378(2) 0.6886(3) 0.2313(2) 0.0501(7) Uani 0.473(3) 1 d PDU B 2 F86B F 0.3492(4) 0.7828(3) 0.2170(2) 0.0779(12) Uani 0.473(3) 1 d PDU B 2 C91 C 0.72440(17) 0.68892(14) 0.23278(11) 0.0146(4) Uani 1 1 d . . . C92 C 0.69529(17) 0.76077(15) 0.19245(11) 0.0159(4) Uani 1 1 d . . . H92 H 0.6425 0.8002 0.2118 0.019 Uiso 1 1 calc R . . C93 C 0.74068(18) 0.77626(15) 0.12550(12) 0.0170(5) Uani 1 1 d . . . C94 C 0.8192(2) 0.72067(16) 0.09522(13) 0.0207(5) Uani 1 1 d . . . H94 H 0.8514 0.7315 0.0496 0.025 Uiso 1 1 calc R . . C95 C 0.8487(2) 0.64897(16) 0.13397(13) 0.0222(5) Uani 1 1 d . C . C96 C 0.80176(19) 0.63303(15) 0.20071(12) 0.0190(5) Uani 1 1 d . . . H96 H 0.8229 0.5825 0.2254 0.023 Uiso 1 1 calc R . . C97 C 0.7019(2) 0.85031(17) 0.08360(13) 0.0219(5) Uani 1 1 d . . . F91 F 0.66758(15) 0.91989(11) 0.11760(9) 0.0323(4) Uani 1 1 d . . . F92 F 0.62474(15) 0.82540(14) 0.05779(11) 0.0458(5) Uani 1 1 d . . . F93 F 0.77371(15) 0.87944(12) 0.03164(9) 0.0342(4) Uani 1 1 d . . . C98 C 0.93373(17) 0.59017(14) 0.10188(9) 0.0392(8) Uani 1 1 d D . . F94 F 0.9788(3) 0.5468(3) 0.14743(16) 0.0509(8) Uani 0.460(3) 1 d PDU C 1 F95 F 1.0041(3) 0.6227(2) 0.05434(18) 0.0532(8) Uani 0.460(3) 1 d PDU C 1 F96 F 0.8947(3) 0.5228(2) 0.0782(2) 0.0569(9) Uani 0.460(3) 1 d PDU C 1 F94B F 0.9310(3) 0.5748(2) 0.03974(13) 0.0509(8) Uani 0.540(3) 1 d PDU C 2 F95B F 0.9552(3) 0.51873(19) 0.13572(17) 0.0532(8) Uani 0.540(3) 1 d PDU C 2 F96B F 1.0230(2) 0.6337(2) 0.0890(2) 0.0569(9) Uani 0.540(3) 1 d PDU C 2 C10A C 0.4091(3) 0.7084(5) 0.9887(2) 0.0895(15) Uani 0.539(4) 1 d PDU D 1 H10A H 0.4392 0.7457 1.0164 0.107 Uiso 0.539(4) 1 calc PR D 1 H10B H 0.4474 0.6512 0.9866 0.107 Uiso 0.539(4) 1 calc PR D 1 Cl1A Cl 0.2739(2) 0.6891(3) 1.02934(19) 0.1015(6) Uani 0.539(4) 1 d PDU D 1 Cl2A Cl 0.4216(4) 0.7560(3) 0.91398(18) 0.1242(10) Uani 0.539(4) 1 d PDU D 1 C10B C 0.3680(3) 0.6971(6) 0.9842(2) 0.0895(15) Uani 0.461(4) 1 d PDU D 2 H10C H 0.4044 0.6396 0.9765 0.107 Uiso 0.461(4) 1 calc PR D 2 H10D H 0.4088 0.7328 1.0064 0.107 Uiso 0.461(4) 1 calc PR D 2 Cl1B Cl 0.2569(3) 0.6810(3) 1.0325(2) 0.1015(6) Uani 0.461(4) 1 d PDU D 2 Cl2B Cl 0.3555(5) 0.7547(3) 0.9029(2) 0.1242(10) Uani 0.461(4) 1 d PDU D 2 C11A C 0.6149(3) 0.5624(3) 0.1203(3) 0.0683(13) Uani 0.673(2) 1 d PDU E 1 H11A H 0.6019 0.5599 0.1696 0.082 Uiso 0.673(2) 1 calc PR E 1 H11B H 0.6458 0.6196 0.1026 0.082 Uiso 0.673(2) 1 calc PR E 1 Cl3A Cl 0.7045(2) 0.47117(19) 0.09023(16) 0.1093(8) Uani 0.673(2) 1 d PDU E 1 Cl4A Cl 0.50786(18) 0.5557(2) 0.09635(14) 0.0985(7) Uani 0.673(2) 1 d PDU E 1 C11B C 0.5795(4) 0.5940(3) 0.1212(4) 0.0683(13) Uani 0.327(2) 1 d PDU E 2 H11C H 0.5658 0.5945 0.1704 0.082 Uiso 0.327(2) 1 calc PR E 2 H11D H 0.6296 0.6398 0.1021 0.082 Uiso 0.327(2) 1 calc PR E 2 Cl3B Cl 0.6333(5) 0.4840(3) 0.0965(3) 0.1093(8) Uani 0.327(2) 1 d PDU E 2 Cl4B Cl 0.4752(3) 0.6159(4) 0.0949(3) 0.0985(7) Uani 0.327(2) 1 d PDU E 2 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 0.01627(3) 0.01202(3) 0.01556(4) -0.00231(3) -0.00593(3) -0.00052(3) B1 0.0176(10) 0.0176(10) 0.0189(11) -0.0026(9) -0.0066(9) 0.0001(9) N1 0.0189(8) 0.0170(8) 0.0231(10) -0.0045(7) -0.0030(7) -0.0024(7) B2 0.0221(11) 0.0171(11) 0.0284(13) -0.0046(10) -0.0098(10) 0.0000(9) Br2 0.03336(13) 0.02125(11) 0.05140(17) -0.00898(11) -0.00653(12) -0.01009(10) N2 0.0262(10) 0.0208(9) 0.0270(10) -0.0107(8) -0.0080(8) 0.0028(8) B3 0.0216(11) 0.0234(12) 0.0221(12) -0.0056(10) -0.0057(10) 0.0038(10) Br3 0.02969(13) 0.04218(15) 0.03532(15) -0.01125(12) 0.00646(12) 0.00429(12) N3 0.0196(9) 0.0194(9) 0.0227(10) -0.0043(7) -0.0024(8) -0.0014(7) P1 0.0159(2) 0.0140(2) 0.0179(2) -0.00282(19) -0.00707(19) 0.00077(19) C1 0.0168(9) 0.0181(9) 0.0256(11) -0.0043(8) -0.0070(8) 0.0012(8) C2 0.0204(10) 0.0188(10) 0.0365(14) -0.0065(10) -0.0011(10) -0.0018(9) C3 0.0195(11) 0.0318(13) 0.0454(17) -0.0114(12) -0.0010(11) -0.0045(10) C4 0.0220(12) 0.0337(14) 0.0411(16) -0.0087(12) 0.0008(11) 0.0012(11) C5 0.0223(11) 0.0281(12) 0.0389(15) -0.0060(11) -0.0033(11) 0.0090(10) C6 0.0218(10) 0.0180(10) 0.0301(12) -0.0051(9) -0.0069(9) 0.0036(8) C11 0.0211(10) 0.0159(9) 0.0208(10) 0.0001(8) -0.0067(8) -0.0002(8) C12 0.0300(12) 0.0296(12) 0.0292(13) 0.0092(10) -0.0131(10) -0.0052(10) C13 0.0318(13) 0.0287(13) 0.0372(15) 0.0125(11) -0.0109(11) 0.0000(11) C14 0.0330(14) 0.0260(12) 0.0404(16) 0.0104(12) -0.0022(12) -0.0020(11) C15 0.0269(12) 0.0251(12) 0.0503(18) 0.0095(12) -0.0087(12) -0.0071(10) C16 0.0195(10) 0.0202(10) 0.0323(13) 0.0022(10) -0.0035(9) 0.0000(9) C21 0.0198(9) 0.0164(9) 0.0187(10) -0.0039(8) -0.0069(8) 0.0013(8) C22 0.0267(11) 0.0279(11) 0.0253(11) -0.0106(9) -0.0132(9) 0.0036(9) C23 0.0330(12) 0.0290(12) 0.0264(12) -0.0122(10) -0.0123(10) 0.0026(10) C24 0.0495(16) 0.0237(11) 0.0272(13) -0.0125(10) -0.0076(12) -0.0052(11) C25 0.0430(14) 0.0167(10) 0.0282(13) -0.0076(9) -0.0100(11) 0.0056(10) C26 0.0282(11) 0.0156(9) 0.0215(11) -0.0041(8) -0.0088(9) 0.0012(8) P2 0.0171(2) 0.0135(2) 0.0144(2) 0.00014(18) -0.00490(19) -0.00204(19) C31 0.0201(9) 0.0149(9) 0.0185(10) -0.0017(8) -0.0042(8) -0.0006(8) C32 0.0231(10) 0.0169(10) 0.0211(11) 0.0019(8) -0.0011(9) -0.0002(8) C33 0.0264(11) 0.0238(11) 0.0185(11) -0.0008(9) -0.0004(9) -0.0008(9) C34 0.0235(11) 0.0262(12) 0.0299(13) -0.0042(10) -0.0004(10) 0.0046(10) C35 0.0283(12) 0.0211(11) 0.0315(13) -0.0018(10) -0.0042(10) 0.0078(10) C36 0.0247(11) 0.0195(10) 0.0229(11) 0.0007(9) -0.0053(9) 0.0047(9) C41 0.0225(10) 0.0179(9) 0.0194(10) 0.0015(8) -0.0065(8) -0.0063(8) C42 0.0330(12) 0.0200(10) 0.0240(12) -0.0006(9) -0.0074(10) -0.0106(9) C43 0.0402(14) 0.0249(12) 0.0336(14) 0.0006(10) -0.0097(12) -0.0161(11) C44 0.0374(14) 0.0407(15) 0.0402(17) 0.0012(13) -0.0044(13) -0.0228(12) C45 0.0380(15) 0.0420(15) 0.0300(15) 0.0005(12) 0.0026(12) -0.0207(13) C46 0.0273(12) 0.0277(12) 0.0232(12) -0.0017(10) 0.0018(10) -0.0104(10) C51 0.0194(9) 0.0170(9) 0.0158(9) -0.0009(7) -0.0059(8) -0.0017(8) C52 0.0272(11) 0.0233(10) 0.0156(10) 0.0012(8) -0.0087(8) -0.0040(9) C53 0.0357(12) 0.0286(12) 0.0196(11) -0.0024(9) -0.0117(10) -0.0053(10) C54 0.0399(13) 0.0323(13) 0.0284(12) -0.0014(10) -0.0178(11) -0.0124(11) C55 0.0382(13) 0.0234(11) 0.0275(12) -0.0013(9) -0.0139(10) -0.0108(10) C56 0.0228(10) 0.0197(10) 0.0199(10) 0.0002(8) -0.0070(8) -0.0067(8) B4 0.0166(10) 0.0126(9) 0.0148(10) -0.0004(8) -0.0038(8) -0.0025(8) C61 0.0140(8) 0.0130(8) 0.0148(9) -0.0004(7) -0.0046(7) -0.0013(7) C62 0.0147(8) 0.0143(9) 0.0173(10) 0.0005(7) -0.0036(7) -0.0026(7) C63 0.0167(9) 0.0167(9) 0.0147(9) -0.0008(7) -0.0026(7) 0.0018(7) C64 0.0195(9) 0.0142(9) 0.0181(10) -0.0018(7) -0.0063(8) 0.0006(8) C65 0.0169(9) 0.0132(8) 0.0161(9) -0.0006(7) -0.0060(7) -0.0021(7) C66 0.0143(8) 0.0131(8) 0.0163(9) 0.0003(7) -0.0036(7) -0.0024(7) C67 0.0208(10) 0.0255(11) 0.0199(11) -0.0027(9) -0.0022(9) 0.0010(9) F61 0.0622(13) 0.0304(9) 0.0257(9) 0.0040(7) 0.0107(9) -0.0018(9) F62 0.0168(8) 0.148(3) 0.0285(10) -0.0039(13) -0.0020(7) 0.0126(12) F63 0.0450(10) 0.0404(9) 0.0287(9) -0.0152(7) 0.0074(8) -0.0044(8) C68 0.0216(10) 0.0167(9) 0.0253(11) -0.0008(8) -0.0078(9) -0.0061(8) F64 0.0511(10) 0.0385(9) 0.1187(17) 0.0470(10) -0.0519(10) -0.0268(8) F65 0.0576(11) 0.0486(10) 0.0364(10) -0.0190(8) 0.0006(9) -0.0342(9) F66 0.0345(9) 0.0358(9) 0.0555(12) -0.0155(8) 0.0146(9) -0.0203(7) C71 0.0209(9) 0.0116(8) 0.0143(9) -0.0011(7) -0.0045(7) -0.0017(7) C72 0.0212(9) 0.0155(9) 0.0192(10) -0.0009(8) -0.0081(8) 0.0007(8) C73 0.0270(10) 0.0151(9) 0.0221(10) -0.0049(8) -0.0115(9) 0.0030(8) C74 0.0400(12) 0.0141(9) 0.0214(11) -0.0033(8) -0.0156(9) 0.0046(9) C75 0.0405(13) 0.0127(9) 0.0159(10) 0.0002(8) -0.0096(9) -0.0035(9) C76 0.0278(11) 0.0144(9) 0.0157(10) -0.0003(8) -0.0051(8) -0.0030(8) C77 0.0265(11) 0.0257(12) 0.0387(14) -0.0025(10) -0.0171(10) 0.0038(10) F71 0.0291(9) 0.0710(14) 0.0363(10) -0.0042(10) -0.0060(8) 0.0020(9) F72 0.0356(9) 0.0270(9) 0.126(2) -0.0057(11) -0.0411(11) -0.0023(8) F73 0.0371(8) 0.0536(12) 0.0421(10) -0.0014(9) -0.0252(7) 0.0108(8) C78 0.0523(17) 0.0257(12) 0.0211(12) 0.0049(10) -0.0107(11) -0.0081(12) F74 0.0797(17) 0.0514(14) 0.0303(13) -0.0016(11) -0.0014(13) -0.0346(13) F75 0.0650(17) 0.0621(16) 0.0597(16) 0.0385(13) -0.0214(13) -0.0151(14) F76 0.0771(19) 0.0383(14) 0.0459(16) 0.0114(12) 0.0088(14) 0.0039(14) F74B 0.0797(17) 0.0514(14) 0.0303(13) -0.0016(11) -0.0014(13) -0.0346(13) F75B 0.0650(17) 0.0621(16) 0.0597(16) 0.0385(13) -0.0214(13) -0.0151(14) F76B 0.0771(19) 0.0383(14) 0.0459(16) 0.0114(12) 0.0088(14) 0.0039(14) C81 0.0177(9) 0.0148(9) 0.0154(9) -0.0009(7) -0.0039(7) -0.0041(7) C82 0.0179(9) 0.0149(9) 0.0170(10) -0.0022(7) -0.0038(8) -0.0024(7) C83 0.0225(10) 0.0153(9) 0.0199(10) -0.0018(8) -0.0053(8) -0.0065(8) C84 0.0218(10) 0.0217(10) 0.0331(13) -0.0075(9) -0.0099(9) -0.0042(9) C85 0.0218(10) 0.0214(11) 0.0442(14) -0.0094(10) -0.0171(10) 0.0037(9) C86 0.0222(10) 0.0164(9) 0.0284(11) -0.0042(8) -0.0108(9) -0.0003(8) C87 0.0310(12) 0.0185(10) 0.0359(13) -0.0015(9) -0.0129(10) -0.0085(9) F81 0.0568(10) 0.0225(8) 0.0497(10) 0.0107(7) -0.0258(9) -0.0123(8) F82 0.0475(9) 0.0242(8) 0.0785(13) 0.0011(8) -0.0385(9) -0.0154(7) F83 0.0612(13) 0.0246(8) 0.0611(13) -0.0204(8) 0.0050(11) -0.0067(9) C88 0.0423(14) 0.0356(16) 0.101(3) -0.0252(16) -0.0467(16) 0.0133(13) F84 0.0635(16) 0.0559(16) 0.0753(18) -0.0199(14) -0.0335(14) 0.0215(14) F85 0.0414(11) 0.0304(12) 0.0928(17) -0.0144(12) -0.0443(12) 0.0083(10) F86 0.0626(18) 0.075(2) 0.099(2) -0.0039(18) -0.0293(17) 0.0179(16) F84B 0.0635(16) 0.0559(16) 0.0753(18) -0.0199(14) -0.0335(14) 0.0215(14) F85B 0.0414(11) 0.0304(12) 0.0928(17) -0.0144(12) -0.0443(12) 0.0083(10) F86B 0.0626(18) 0.075(2) 0.099(2) -0.0039(18) -0.0293(17) 0.0179(16) C91 0.0176(9) 0.0123(8) 0.0146(9) -0.0016(7) -0.0046(7) -0.0019(7) C92 0.0177(9) 0.0144(9) 0.0160(9) -0.0017(7) -0.0042(7) 0.0005(7) C93 0.0203(9) 0.0139(9) 0.0174(10) -0.0001(7) -0.0055(8) 0.0002(8) C94 0.0234(10) 0.0188(10) 0.0182(10) -0.0005(8) -0.0011(9) 0.0018(9) C95 0.0252(11) 0.0168(10) 0.0223(11) -0.0028(8) -0.0008(9) 0.0054(9) C96 0.0234(10) 0.0135(9) 0.0201(10) -0.0004(8) -0.0050(8) 0.0018(8) C97 0.0276(11) 0.0202(10) 0.0175(10) 0.0005(8) -0.0049(9) 0.0018(9) F91 0.0493(10) 0.0208(7) 0.0227(8) 0.0005(6) -0.0022(7) 0.0133(7) F92 0.0500(9) 0.0381(10) 0.0598(11) 0.0075(8) -0.0394(8) -0.0030(8) F93 0.0446(10) 0.0275(8) 0.0230(8) 0.0097(6) 0.0036(7) 0.0064(7) C98 0.0452(17) 0.0344(14) 0.0316(15) -0.0041(12) 0.0027(13) 0.0181(13) F94 0.0529(14) 0.0519(14) 0.0434(14) -0.0147(12) -0.0017(12) 0.0292(12) F95 0.0581(15) 0.0334(12) 0.0471(15) 0.0154(11) 0.0238(12) 0.0236(11) F96 0.0564(16) 0.0493(15) 0.0608(17) -0.0219(13) 0.0007(14) 0.0149(13) F94B 0.0529(14) 0.0519(14) 0.0434(14) -0.0147(12) -0.0017(12) 0.0292(12) F95B 0.0581(15) 0.0334(12) 0.0471(15) 0.0154(11) 0.0238(12) 0.0236(11) F96B 0.0564(16) 0.0493(15) 0.0608(17) -0.0219(13) 0.0007(14) 0.0149(13) C10A 0.089(2) 0.088(2) 0.091(2) -0.0074(15) -0.0154(15) -0.0020(16) Cl1A 0.1050(12) 0.0859(10) 0.1072(11) -0.0241(8) -0.0024(9) 0.0054(9) Cl2A 0.1360(17) 0.1178(14) 0.1123(14) -0.0078(12) -0.0116(13) -0.0013(14) C10B 0.089(2) 0.088(2) 0.091(2) -0.0074(15) -0.0154(15) -0.0020(16) Cl1B 0.1050(12) 0.0859(10) 0.1072(11) -0.0241(8) -0.0024(9) 0.0054(9) Cl2B 0.1360(17) 0.1178(14) 0.1123(14) -0.0078(12) -0.0116(13) -0.0013(14) C11A 0.0710(19) 0.0679(19) 0.0653(18) -0.0055(15) -0.0108(14) -0.0077(15) Cl3A 0.1204(15) 0.1013(13) 0.1045(12) -0.0007(10) -0.0217(12) -0.0068(12) Cl4A 0.0943(11) 0.1187(14) 0.0865(11) -0.0016(11) -0.0251(9) -0.0248(11) C11B 0.0710(19) 0.0679(19) 0.0653(18) -0.0055(15) -0.0108(14) -0.0077(15) Cl3B 0.1204(15) 0.1013(13) 0.1045(12) -0.0007(10) -0.0217(12) -0.0068(12) Cl4B 0.0943(11) 0.1187(14) 0.0865(11) -0.0016(11) -0.0251(9) -0.0248(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 B1 2.005(3) . ? Pt1 P1 2.2928(6) . ? Pt1 P2 2.3179(6) . ? B1 N1 1.433(3) . ? B1 N3 1.438(3) . ? N1 B2 1.416(4) . ? N1 H1 0.8800 . ? B2 N2 1.415(4) . ? B2 Br2 1.936(3) . ? N2 B3 1.418(4) . ? N2 H2 0.8800 . ? B3 N3 1.419(4) . ? B3 Br3 1.929(3) . ? N3 H3 0.8800 . ? P1 C11 1.832(2) . ? P1 C1 1.839(2) . ? P1 C21 1.850(2) . ? C1 C2 1.536(4) . ? C1 C6 1.540(4) . ? C1 H1A 1.0000 . ? C2 C3 1.536(4) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.532(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.534(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.523(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C11 C12 1.530(4) . ? C11 C16 1.533(3) . ? C11 H11 1.0000 . ? C12 C13 1.535(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.528(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.521(5) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.528(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C21 C22 1.530(4) . ? C21 C26 1.542(3) . ? C21 H21 1.0000 . ? C22 C23 1.534(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.523(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.525(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.522(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? P2 C31 1.845(2) . ? P2 C41 1.846(2) . ? P2 C51 1.847(3) . ? C31 C36 1.534(4) . ? C31 C32 1.537(3) . ? C31 H31 1.0000 . ? C32 C33 1.536(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.525(4) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.525(4) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.530(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C41 C46 1.534(4) . ? C41 C42 1.539(4) . ? C41 H41 1.0000 . ? C42 C43 1.536(4) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.514(5) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.527(5) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.535(4) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C51 C52 1.535(3) . ? C51 C56 1.537(3) . ? C51 H51 1.0000 . ? C52 C53 1.532(4) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.521(4) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.533(4) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.524(4) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? B4 C71 1.639(3) . ? B4 C81 1.640(3) . ? B4 C61 1.642(3) . ? B4 C91 1.646(3) . ? C61 C66 1.400(3) . ? C61 C62 1.404(3) . ? C62 C63 1.396(3) . ? C62 H62 0.9500 . ? C63 C64 1.389(3) . ? C63 C67 1.499(3) . ? C64 C65 1.392(3) . ? C64 H64 0.9500 . ? C65 C66 1.392(3) . ? C65 C68 1.496(3) . ? C66 H66 0.9500 . ? C67 F62 1.317(3) . ? C67 F61 1.330(3) . ? C67 F63 1.352(3) . ? C68 F64 1.325(3) . ? C68 F66 1.327(3) . ? C68 F65 1.330(3) . ? C71 C72 1.401(3) . ? C71 C76 1.402(3) . ? C72 C73 1.391(3) . ? C72 H72 0.9500 . ? C73 C74 1.388(3) . ? C73 C77 1.498(4) . ? C74 C75 1.387(4) . ? C74 H74 0.9500 . ? C75 C76 1.397(4) . ? C75 C78 1.501(3) . ? C76 H76 0.9500 . ? C77 F73 1.333(3) . ? C77 F72 1.335(4) . ? C77 F71 1.341(4) . ? C78 F74B 1.304(3) . ? C78 F74 1.307(3) . ? C78 F76 1.310(3) . ? C78 F76B 1.316(3) . ? C78 F75B 1.319(3) . ? C78 F75 1.322(3) . ? C81 C82 1.401(3) . ? C81 C86 1.402(3) . ? C82 C83 1.392(3) . ? C82 H82 0.9500 . ? C83 C84 1.383(4) . ? C83 C87 1.492(3) . ? C84 C85 1.391(4) . ? C84 H84 0.9500 . ? C85 C86 1.392(4) . ? C85 C88 1.479(4) . ? C86 H86 0.9500 . ? C87 F81 1.332(4) . ? C87 F82 1.340(3) . ? C87 F83 1.347(4) . ? C88 F85 1.290(3) . ? C88 F84B 1.306(3) . ? C88 F85B 1.307(3) . ? C88 F84 1.317(3) . ? C88 F86 1.350(3) . ? C88 F86B 1.355(3) . ? C91 C96 1.400(3) . ? C91 C92 1.406(3) . ? C92 C93 1.388(3) . ? C92 H92 0.9500 . ? C93 C94 1.394(3) . ? C93 C97 1.501(3) . ? C94 C95 1.388(4) . ? C94 H94 0.9500 . ? C95 C96 1.390(3) . ? C95 C98 1.492(3) . ? C96 H96 0.9500 . ? C97 F91 1.329(3) . ? C97 F93 1.340(3) . ? C97 F92 1.341(3) . ? C98 F95 1.291(3) . ? C98 F95B 1.295(3) . ? C98 F94B 1.325(3) . ? C98 F94 1.332(3) . ? C98 F96 1.344(3) . ? C98 F96B 1.363(3) . ? C10A Cl2A 1.621(5) . ? C10A Cl1A 1.857(4) . ? C10A H10A 0.9900 . ? C10A H10B 0.9900 . ? C10B Cl1B 1.625(4) . ? C10B Cl2B 1.855(5) . ? C10B H10C 0.9900 . ? C10B H10D 0.9900 . ? C11A Cl4A 1.623(4) . ? C11A Cl3A 1.853(4) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C11B Cl4B 1.615(5) . ? C11B Cl3B 1.859(5) . ? C11B H11C 0.9900 . ? C11B H11D 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 B1 Pt1 P1 95.32(8) . . ? B1 Pt1 P2 95.90(8) . . ? P1 Pt1 P2 168.59(2) . . ? N1 B1 N3 116.0(2) . . ? N1 B1 Pt1 121.93(18) . . ? N3 B1 Pt1 122.04(18) . . ? B2 N1 B1 122.7(2) . . ? B2 N1 H1 118.7 . . ? B1 N1 H1 118.7 . . ? N2 B2 N1 119.1(2) . . ? N2 B2 Br2 120.7(2) . . ? N1 B2 Br2 120.17(19) . . ? B2 N2 B3 120.5(2) . . ? B2 N2 H2 119.7 . . ? B3 N2 H2 119.7 . . ? N2 B3 N3 119.2(2) . . ? N2 B3 Br3 121.0(2) . . ? N3 B3 Br3 119.8(2) . . ? B3 N3 B1 122.2(2) . . ? B3 N3 H3 118.9 . . ? B1 N3 H3 118.9 . . ? C11 P1 C1 106.12(11) . . ? C11 P1 C21 109.23(11) . . ? C1 P1 C21 109.14(11) . . ? C11 P1 Pt1 115.71(9) . . ? C1 P1 Pt1 118.75(9) . . ? C21 P1 Pt1 97.25(8) . . ? C2 C1 C6 110.7(2) . . ? C2 C1 P1 111.52(17) . . ? C6 C1 P1 110.81(17) . . ? C2 C1 H1A 107.9 . . ? C6 C1 H1A 107.9 . . ? P1 C1 H1A 107.9 . . ? C3 C2 C1 110.7(2) . . ? C3 C2 H2A 109.5 . . ? C1 C2 H2A 109.5 . . ? C3 C2 H2B 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? C4 C3 C2 110.9(2) . . ? C4 C3 H3A 109.5 . . ? C2 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 108.1 . . ? C3 C4 C5 110.2(3) . . ? C3 C4 H4A 109.6 . . ? C5 C4 H4A 109.6 . . ? C3 C4 H4B 109.6 . . ? C5 C4 H4B 109.6 . . ? H4A C4 H4B 108.1 . . ? C6 C5 C4 111.7(2) . . ? C6 C5 H5A 109.3 . . ? C4 C5 H5A 109.3 . . ? C6 C5 H5B 109.3 . . ? C4 C5 H5B 109.3 . . ? H5A C5 H5B 107.9 . . ? C5 C6 C1 110.9(2) . . ? C5 C6 H6A 109.5 . . ? C1 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 108.0 . . ? C12 C11 C16 109.7(2) . . ? C12 C11 P1 115.59(18) . . ? C16 C11 P1 112.06(17) . . ? C12 C11 H11 106.3 . . ? C16 C11 H11 106.3 . . ? P1 C11 H11 106.3 . . ? C11 C12 C13 109.8(2) . . ? C11 C12 H12A 109.7 . . ? C13 C12 H12A 109.7 . . ? C11 C12 H12B 109.7 . . ? C13 C12 H12B 109.7 . . ? H12A C12 H12B 108.2 . . ? C14 C13 C12 111.6(2) . . ? C14 C13 H13A 109.3 . . ? C12 C13 H13A 109.3 . . ? C14 C13 H13B 109.3 . . ? C12 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? C15 C14 C13 112.3(3) . . ? C15 C14 H14A 109.1 . . ? C13 C14 H14A 109.1 . . ? C15 C14 H14B 109.1 . . ? C13 C14 H14B 109.1 . . ? H14A C14 H14B 107.9 . . ? C14 C15 C16 111.6(3) . . ? C14 C15 H15A 109.3 . . ? C16 C15 H15A 109.3 . . ? C14 C15 H15B 109.3 . . ? C16 C15 H15B 109.3 . . ? H15A C15 H15B 108.0 . . ? C15 C16 C11 109.8(2) . . ? C15 C16 H16A 109.7 . . ? C11 C16 H16A 109.7 . . ? C15 C16 H16B 109.7 . . ? C11 C16 H16B 109.7 . . ? H16A C16 H16B 108.2 . . ? C22 C21 C26 110.7(2) . . ? C22 C21 P1 118.36(17) . . ? C26 C21 P1 107.36(16) . . ? C22 C21 H21 106.6 . . ? C26 C21 H21 106.6 . . ? P1 C21 H21 106.6 . . ? C21 C22 C23 111.1(2) . . ? C21 C22 H22A 109.4 . . ? C23 C22 H22A 109.4 . . ? C21 C22 H22B 109.4 . . ? C23 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? C24 C23 C22 111.3(2) . . ? C24 C23 H23A 109.4 . . ? C22 C23 H23A 109.4 . . ? C24 C23 H23B 109.4 . . ? C22 C23 H23B 109.4 . . ? H23A C23 H23B 108.0 . . ? C23 C24 C25 111.3(2) . . ? C23 C24 H24A 109.4 . . ? C25 C24 H24A 109.4 . . ? C23 C24 H24B 109.4 . . ? C25 C24 H24B 109.4 . . ? H24A C24 H24B 108.0 . . ? C26 C25 C24 110.3(2) . . ? C26 C25 H25A 109.6 . . ? C24 C25 H25A 109.6 . . ? C26 C25 H25B 109.6 . . ? C24 C25 H25B 109.6 . . ? H25A C25 H25B 108.1 . . ? C25 C26 C21 112.7(2) . . ? C25 C26 H26A 109.0 . . ? C21 C26 H26A 109.0 . . ? C25 C26 H26B 109.0 . . ? C21 C26 H26B 109.0 . . ? H26A C26 H26B 107.8 . . ? C31 P2 C41 105.68(11) . . ? C31 P2 C51 112.10(11) . . ? C41 P2 C51 105.49(11) . . ? C31 P2 Pt1 107.28(8) . . ? C41 P2 Pt1 110.07(8) . . ? C51 P2 Pt1 115.78(8) . . ? C36 C31 C32 110.7(2) . . ? C36 C31 P2 115.63(17) . . ? C32 C31 P2 113.07(16) . . ? C36 C31 H31 105.5 . . ? C32 C31 H31 105.5 . . ? P2 C31 H31 105.5 . . ? C33 C32 C31 110.8(2) . . ? C33 C32 H32A 109.5 . . ? C31 C32 H32A 109.5 . . ? C33 C32 H32B 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 108.1 . . ? C34 C33 C32 110.9(2) . . ? C34 C33 H33A 109.5 . . ? C32 C33 H33A 109.5 . . ? C34 C33 H33B 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 108.0 . . ? C33 C34 C35 111.2(2) . . ? C33 C34 H34A 109.4 . . ? C35 C34 H34A 109.4 . . ? C33 C34 H34B 109.4 . . ? C35 C34 H34B 109.4 . . ? H34A C34 H34B 108.0 . . ? C34 C35 C36 111.4(2) . . ? C34 C35 H35A 109.3 . . ? C36 C35 H35A 109.3 . . ? C34 C35 H35B 109.3 . . ? C36 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? C35 C36 C31 110.1(2) . . ? C35 C36 H36A 109.6 . . ? C31 C36 H36A 109.6 . . ? C35 C36 H36B 109.6 . . ? C31 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? C46 C41 C42 109.5(2) . . ? C46 C41 P2 108.95(17) . . ? C42 C41 P2 113.12(17) . . ? C46 C41 H41 108.4 . . ? C42 C41 H41 108.4 . . ? P2 C41 H41 108.4 . . ? C43 C42 C41 110.8(2) . . ? C43 C42 H42A 109.5 . . ? C41 C42 H42A 109.5 . . ? C43 C42 H42B 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 108.1 . . ? C44 C43 C42 111.8(2) . . ? C44 C43 H43A 109.2 . . ? C42 C43 H43A 109.2 . . ? C44 C43 H43B 109.2 . . ? C42 C43 H43B 109.2 . . ? H43A C43 H43B 107.9 . . ? C43 C44 C45 111.1(3) . . ? C43 C44 H44A 109.4 . . ? C45 C44 H44A 109.4 . . ? C43 C44 H44B 109.4 . . ? C45 C44 H44B 109.4 . . ? H44A C44 H44B 108.0 . . ? C44 C45 C46 110.7(3) . . ? C44 C45 H45A 109.5 . . ? C46 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? C46 C45 H45B 109.5 . . ? H45A C45 H45B 108.1 . . ? C41 C46 C45 111.4(2) . . ? C41 C46 H46A 109.3 . . ? C45 C46 H46A 109.3 . . ? C41 C46 H46B 109.3 . . ? C45 C46 H46B 109.3 . . ? H46A C46 H46B 108.0 . . ? C52 C51 C56 109.5(2) . . ? C52 C51 P2 117.77(17) . . ? C56 C51 P2 112.70(16) . . ? C52 C51 H51 105.2 . . ? C56 C51 H51 105.2 . . ? P2 C51 H51 105.2 . . ? C53 C52 C51 109.4(2) . . ? C53 C52 H52A 109.8 . . ? C51 C52 H52A 109.8 . . ? C53 C52 H52B 109.8 . . ? C51 C52 H52B 109.8 . . ? H52A C52 H52B 108.2 . . ? C54 C53 C52 111.8(2) . . ? C54 C53 H53A 109.3 . . ? C52 C53 H53A 109.3 . . ? C54 C53 H53B 109.3 . . ? C52 C53 H53B 109.3 . . ? H53A C53 H53B 107.9 . . ? C53 C54 C55 111.6(2) . . ? C53 C54 H54A 109.3 . . ? C55 C54 H54A 109.3 . . ? C53 C54 H54B 109.3 . . ? C55 C54 H54B 109.3 . . ? H54A C54 H54B 108.0 . . ? C56 C55 C54 110.8(2) . . ? C56 C55 H55A 109.5 . . ? C54 C55 H55A 109.5 . . ? C56 C55 H55B 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 108.1 . . ? C55 C56 C51 110.1(2) . . ? C55 C56 H56A 109.6 . . ? C51 C56 H56A 109.6 . . ? C55 C56 H56B 109.6 . . ? C51 C56 H56B 109.6 . . ? H56A C56 H56B 108.2 . . ? C71 B4 C81 113.80(18) . . ? C71 B4 C61 103.38(18) . . ? C81 B4 C61 111.81(18) . . ? C71 B4 C91 112.29(18) . . ? C81 B4 C91 104.20(19) . . ? C61 B4 C91 111.60(17) . . ? C66 C61 C62 116.1(2) . . ? C66 C61 B4 122.83(19) . . ? C62 C61 B4 120.58(19) . . ? C63 C62 C61 122.0(2) . . ? C63 C62 H62 119.0 . . ? C61 C62 H62 119.0 . . ? C64 C63 C62 121.0(2) . . ? C64 C63 C67 119.3(2) . . ? C62 C63 C67 119.7(2) . . ? C63 C64 C65 117.8(2) . . ? C63 C64 H64 121.1 . . ? C65 C64 H64 121.1 . . ? C66 C65 C64 121.1(2) . . ? C66 C65 C68 120.4(2) . . ? C64 C65 C68 118.4(2) . . ? C65 C66 C61 122.0(2) . . ? C65 C66 H66 119.0 . . ? C61 C66 H66 119.0 . . ? F62 C67 F61 107.9(3) . . ? F62 C67 F63 105.7(2) . . ? F61 C67 F63 104.8(2) . . ? F62 C67 C63 112.8(2) . . ? F61 C67 C63 112.4(2) . . ? F63 C67 C63 112.6(2) . . ? F64 C68 F66 105.4(2) . . ? F64 C68 F65 106.2(2) . . ? F66 C68 F65 105.8(2) . . ? F64 C68 C65 112.3(2) . . ? F66 C68 C65 113.1(2) . . ? F65 C68 C65 113.5(2) . . ? C72 C71 C76 115.9(2) . . ? C72 C71 B4 120.45(19) . . ? C76 C71 B4 123.2(2) . . ? C73 C72 C71 122.2(2) . . ? C73 C72 H72 118.9 . . ? C71 C72 H72 118.9 . . ? C74 C73 C72 121.0(2) . . ? C74 C73 C77 120.7(2) . . ? C72 C73 C77 118.3(2) . . ? C75 C74 C73 117.8(2) . . ? C75 C74 H74 121.1 . . ? C73 C74 H74 121.1 . . ? C74 C75 C76 121.1(2) . . ? C74 C75 C78 119.5(2) . . ? C76 C75 C78 119.3(2) . . ? C75 C76 C71 121.8(2) . . ? C75 C76 H76 119.1 . . ? C71 C76 H76 119.1 . . ? F73 C77 F72 107.1(3) . . ? F73 C77 F71 105.5(2) . . ? F72 C77 F71 106.4(3) . . ? F73 C77 C73 113.1(2) . . ? F72 C77 C73 111.8(2) . . ? F71 C77 C73 112.5(2) . . ? F74 C78 F76 106.5(3) . . ? F74B C78 F76B 106.3(3) . . ? F74B C78 F75B 106.2(3) . . ? F76B C78 F75B 105.4(3) . . ? F74 C78 F75 105.1(3) . . ? F76 C78 F75 105.8(3) . . ? F74 C78 C75 112.2(2) . . ? F76 C78 C75 112.6(2) . . ? F75 C78 C75 113.9(3) . . ? C82 C81 C86 115.8(2) . . ? C82 C81 B4 122.3(2) . . ? C86 C81 B4 121.3(2) . . ? C83 C82 C81 122.4(2) . . ? C83 C82 H82 118.8 . . ? C81 C82 H82 118.8 . . ? C84 C83 C82 121.0(2) . . ? C84 C83 C87 120.2(2) . . ? C82 C83 C87 118.8(2) . . ? C83 C84 C85 117.8(2) . . ? C83 C84 H84 121.1 . . ? C85 C84 H84 121.1 . . ? C84 C85 C86 121.1(2) . . ? C84 C85 C88 118.4(2) . . ? C86 C85 C88 120.4(2) . . ? C85 C86 C81 121.9(2) . . ? C85 C86 H86 119.0 . . ? C81 C86 H86 119.0 . . ? F81 C87 F82 106.5(2) . . ? F81 C87 F83 105.1(2) . . ? F82 C87 F83 106.7(3) . . ? F81 C87 C83 112.8(2) . . ? F82 C87 C83 113.0(2) . . ? F83 C87 C83 112.2(2) . . ? F84B C88 F85B 107.6(3) . . ? F85 C88 F84 109.9(3) . . ? F85 C88 F86 101.9(3) . . ? F84 C88 F86 102.8(3) . . ? F84B C88 F86B 100.3(3) . . ? F85B C88 F86B 102.7(3) . . ? F85 C88 C85 118.8(2) . . ? F84B C88 C85 118.6(3) . . ? F85B C88 C85 117.4(2) . . ? F84 C88 C85 113.3(3) . . ? F86 C88 C85 108.3(3) . . ? C96 C91 C92 115.5(2) . . ? C96 C91 B4 123.98(19) . . ? C92 C91 B4 120.33(19) . . ? C93 C92 C91 122.5(2) . . ? C93 C92 H92 118.7 . . ? C91 C92 H92 118.7 . . ? C92 C93 C94 120.7(2) . . ? C92 C93 C97 120.3(2) . . ? C94 C93 C97 118.9(2) . . ? C95 C94 C93 117.7(2) . . ? C95 C94 H94 121.1 . . ? C93 C94 H94 121.1 . . ? C94 C95 C96 121.2(2) . . ? C94 C95 C98 117.8(2) . . ? C96 C95 C98 121.0(2) . . ? C95 C96 C91 122.2(2) . . ? C95 C96 H96 118.9 . . ? C91 C96 H96 118.9 . . ? F91 C97 F93 106.5(2) . . ? F91 C97 F92 106.6(2) . . ? F93 C97 F92 106.2(2) . . ? F91 C97 C93 113.0(2) . . ? F93 C97 C93 112.4(2) . . ? F92 C97 C93 111.7(2) . . ? F95B C98 F94B 111.3(3) . . ? F95 C98 F96 107.1(3) . . ? F95B C98 F96 72.7(3) . . ? F94B C98 F96 49.7(2) . . ? F94 C98 F96 100.5(3) . . ? F95B C98 F96B 102.8(3) . . ? F94B C98 F96B 98.3(3) . . ? F95 C98 C95 119.4(2) . . ? F94 C98 C95 110.9(2) . . ? F96 C98 C95 109.1(2) . . ? Cl2A C10A Cl1A 112.7(3) . . ? Cl2A C10A H10A 109.1 . . ? Cl1A C10A H10A 109.1 . . ? Cl2A C10A H10B 109.1 . . ? Cl1A C10A H10B 109.0 . . ? H10A C10A H10B 107.8 . . ? Cl1B C10B Cl2B 111.2(3) . . ? Cl1B C10B H10C 109.4 . . ? Cl2B C10B H10C 109.4 . . ? Cl1B C10B H10D 109.4 . . ? Cl2B C10B H10D 109.4 . . ? H10C C10B H10D 108.0 . . ? Cl4A C11A Cl3A 110.8(3) . . ? Cl4A C11A H11A 109.5 . . ? Cl3A C11A H11A 109.5 . . ? Cl4A C11A H11B 109.5 . . ? Cl3A C11A H11B 109.5 . . ? H11A C11A H11B 108.1 . . ? Cl4B C11B Cl3B 110.3(4) . . ? Cl4B C11B H11C 109.6 . . ? Cl3B C11B H11C 109.6 . . ? Cl4B C11B H11D 109.6 . . ? Cl3B C11B H11D 109.6 . . ? H11C C11B H11D 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Pt1 B1 N1 82.8(2) . . . . ? P2 Pt1 B1 N1 -95.1(2) . . . . ? P1 Pt1 B1 N3 -96.0(2) . . . . ? P2 Pt1 B1 N3 86.1(2) . . . . ? N3 B1 N1 B2 -1.3(4) . . . . ? Pt1 B1 N1 B2 179.9(2) . . . . ? B1 N1 B2 N2 3.7(4) . . . . ? B1 N1 B2 Br2 -174.9(2) . . . . ? N1 B2 N2 B3 -1.6(4) . . . . ? Br2 B2 N2 B3 177.0(2) . . . . ? B2 N2 B3 N3 -2.8(4) . . . . ? B2 N2 B3 Br3 176.7(2) . . . . ? N2 B3 N3 B1 5.3(4) . . . . ? Br3 B3 N3 B1 -174.1(2) . . . . ? N1 B1 N3 B3 -3.3(4) . . . . ? Pt1 B1 N3 B3 175.6(2) . . . . ? B1 Pt1 P1 C11 -53.89(12) . . . . ? P2 Pt1 P1 C11 115.63(13) . . . . ? B1 Pt1 P1 C1 74.12(12) . . . . ? P2 Pt1 P1 C1 -116.36(13) . . . . ? B1 Pt1 P1 C21 -169.34(11) . . . . ? P2 Pt1 P1 C21 0.18(14) . . . . ? C11 P1 C1 C2 174.57(19) . . . . ? C21 P1 C1 C2 -67.8(2) . . . . ? Pt1 P1 C1 C2 42.2(2) . . . . ? C11 P1 C1 C6 50.8(2) . . . . ? C21 P1 C1 C6 168.37(17) . . . . ? Pt1 P1 C1 C6 -81.57(18) . . . . ? C6 C1 C2 C3 -56.2(3) . . . . ? P1 C1 C2 C3 179.9(2) . . . . ? C1 C2 C3 C4 57.3(3) . . . . ? C2 C3 C4 C5 -56.9(4) . . . . ? C3 C4 C5 C6 56.7(4) . . . . ? C4 C5 C6 C1 -56.1(3) . . . . ? C2 C1 C6 C5 55.6(3) . . . . ? P1 C1 C6 C5 179.85(19) . . . . ? C1 P1 C11 C12 50.9(2) . . . . ? C21 P1 C11 C12 -66.7(2) . . . . ? Pt1 P1 C11 C12 -175.12(16) . . . . ? C1 P1 C11 C16 177.57(19) . . . . ? C21 P1 C11 C16 60.0(2) . . . . ? Pt1 P1 C11 C16 -48.4(2) . . . . ? C16 C11 C12 C13 60.1(3) . . . . ? P1 C11 C12 C13 -172.00(19) . . . . ? C11 C12 C13 C14 -55.8(3) . . . . ? C12 C13 C14 C15 52.4(4) . . . . ? C13 C14 C15 C16 -52.9(4) . . . . ? C14 C15 C16 C11 56.8(3) . . . . ? C12 C11 C16 C15 -60.6(3) . . . . ? P1 C11 C16 C15 169.5(2) . . . . ? C11 P1 C21 C22 87.3(2) . . . . ? C1 P1 C21 C22 -28.3(2) . . . . ? Pt1 P1 C21 C22 -152.23(18) . . . . ? C11 P1 C21 C26 -146.65(17) . . . . ? C1 P1 C21 C26 97.73(18) . . . . ? Pt1 P1 C21 C26 -26.16(16) . . . . ? C26 C21 C22 C23 53.7(3) . . . . ? P1 C21 C22 C23 178.17(18) . . . . ? C21 C22 C23 C24 -55.9(3) . . . . ? C22 C23 C24 C25 57.2(3) . . . . ? C23 C24 C25 C26 -56.3(3) . . . . ? C24 C25 C26 C21 55.2(3) . . . . ? C22 C21 C26 C25 -54.3(3) . . . . ? P1 C21 C26 C25 175.21(19) . . . . ? B1 Pt1 P2 C31 137.96(11) . . . . ? P1 Pt1 P2 C31 -31.55(14) . . . . ? B1 Pt1 P2 C41 -107.52(11) . . . . ? P1 Pt1 P2 C41 82.97(13) . . . . ? B1 Pt1 P2 C51 11.96(11) . . . . ? P1 Pt1 P2 C51 -157.55(12) . . . . ? C41 P2 C31 C36 65.8(2) . . . . ? C51 P2 C31 C36 -48.6(2) . . . . ? Pt1 P2 C31 C36 -176.80(16) . . . . ? C41 P2 C31 C32 -165.14(18) . . . . ? C51 P2 C31 C32 80.4(2) . . . . ? Pt1 P2 C31 C32 -47.71(19) . . . . ? C36 C31 C32 C33 -56.8(3) . . . . ? P2 C31 C32 C33 171.66(18) . . . . ? C31 C32 C33 C34 55.9(3) . . . . ? C32 C33 C34 C35 -55.6(3) . . . . ? C33 C34 C35 C36 56.5(3) . . . . ? C34 C35 C36 C31 -56.9(3) . . . . ? C32 C31 C36 C35 57.0(3) . . . . ? P2 C31 C36 C35 -172.76(18) . . . . ? C31 P2 C41 C46 175.14(18) . . . . ? C51 P2 C41 C46 -66.0(2) . . . . ? Pt1 P2 C41 C46 59.61(19) . . . . ? C31 P2 C41 C42 53.1(2) . . . . ? C51 P2 C41 C42 171.96(18) . . . . ? Pt1 P2 C41 C42 -62.47(19) . . . . ? C46 C41 C42 C43 56.3(3) . . . . ? P2 C41 C42 C43 178.07(19) . . . . ? C41 C42 C43 C44 -56.4(3) . . . . ? C42 C43 C44 C45 55.6(4) . . . . ? C43 C44 C45 C46 -55.4(4) . . . . ? C42 C41 C46 C45 -57.2(3) . . . . ? P2 C41 C46 C45 178.6(2) . . . . ? C44 C45 C46 C41 56.9(4) . . . . ? C31 P2 C51 C52 75.8(2) . . . . ? C41 P2 C51 C52 -38.7(2) . . . . ? Pt1 P2 C51 C52 -160.67(15) . . . . ? C31 P2 C51 C56 -53.24(19) . . . . ? C41 P2 C51 C56 -167.77(17) . . . . ? Pt1 P2 C51 C56 70.28(18) . . . . ? C56 C51 C52 C53 -59.6(3) . . . . ? P2 C51 C52 C53 169.87(17) . . . . ? C51 C52 C53 C54 56.8(3) . . . . ? C52 C53 C54 C55 -54.1(3) . . . . ? C53 C54 C55 C56 54.2(3) . . . . ? C54 C55 C56 C51 -57.5(3) . . . . ? C52 C51 C56 C55 60.6(3) . . . . ? P2 C51 C56 C55 -166.18(18) . . . . ? C71 B4 C61 C66 94.6(2) . . . . ? C81 B4 C61 C66 -142.6(2) . . . . ? C91 B4 C61 C66 -26.3(3) . . . . ? C71 B4 C61 C62 -77.0(2) . . . . ? C81 B4 C61 C62 45.8(3) . . . . ? C91 B4 C61 C62 162.1(2) . . . . ? C66 C61 C62 C63 -0.1(3) . . . . ? B4 C61 C62 C63 172.0(2) . . . . ? C61 C62 C63 C64 1.4(4) . . . . ? C61 C62 C63 C67 -177.6(2) . . . . ? C62 C63 C64 C65 -1.7(3) . . . . ? C67 C63 C64 C65 177.3(2) . . . . ? C63 C64 C65 C66 0.7(3) . . . . ? C63 C64 C65 C68 177.9(2) . . . . ? C64 C65 C66 C61 0.6(4) . . . . ? C68 C65 C66 C61 -176.5(2) . . . . ? C62 C61 C66 C65 -0.9(3) . . . . ? B4 C61 C66 C65 -172.8(2) . . . . ? C64 C63 C67 F62 107.8(3) . . . . ? C62 C63 C67 F62 -73.2(3) . . . . ? C64 C63 C67 F61 -129.9(3) . . . . ? C62 C63 C67 F61 49.1(3) . . . . ? C64 C63 C67 F63 -11.8(3) . . . . ? C62 C63 C67 F63 167.2(2) . . . . ? C66 C65 C68 F64 91.8(3) . . . . ? C64 C65 C68 F64 -85.4(3) . . . . ? C66 C65 C68 F66 -27.3(3) . . . . ? C64 C65 C68 F66 155.5(2) . . . . ? C66 C65 C68 F65 -147.8(2) . . . . ? C64 C65 C68 F65 35.0(3) . . . . ? C81 B4 C71 C72 159.9(2) . . . . ? C61 B4 C71 C72 -78.6(2) . . . . ? C91 B4 C71 C72 41.8(3) . . . . ? C81 B4 C71 C76 -27.5(3) . . . . ? C61 B4 C71 C76 94.0(2) . . . . ? C91 B4 C71 C76 -145.6(2) . . . . ? C76 C71 C72 C73 3.0(3) . . . . ? B4 C71 C72 C73 176.1(2) . . . . ? C71 C72 C73 C74 0.0(4) . . . . ? C71 C72 C73 C77 -179.2(2) . . . . ? C72 C73 C74 C75 -3.1(4) . . . . ? C77 C73 C74 C75 176.1(2) . . . . ? C73 C74 C75 C76 3.0(4) . . . . ? C73 C74 C75 C78 -174.5(2) . . . . ? C74 C75 C76 C71 0.1(4) . . . . ? C78 C75 C76 C71 177.6(2) . . . . ? C72 C71 C76 C75 -3.1(3) . . . . ? B4 C71 C76 C75 -176.0(2) . . . . ? C74 C73 C77 F73 -10.2(4) . . . . ? C72 C73 C77 F73 169.0(2) . . . . ? C74 C73 C77 F72 -131.2(3) . . . . ? C72 C73 C77 F72 48.0(4) . . . . ? C74 C73 C77 F71 109.2(3) . . . . ? C72 C73 C77 F71 -71.6(3) . . . . ? C74 C75 C78 F74B -126.2(3) . . . . ? C76 C75 C78 F74B 56.3(3) . . . . ? C74 C75 C78 F74 78.2(3) . . . . ? C76 C75 C78 F74 -99.3(3) . . . . ? C74 C75 C78 F76 -42.0(4) . . . . ? C76 C75 C78 F76 140.5(3) . . . . ? C74 C75 C78 F76B 113.6(3) . . . . ? C76 C75 C78 F76B -63.9(3) . . . . ? C74 C75 C78 F75B -5.5(4) . . . . ? C76 C75 C78 F75B 177.0(3) . . . . ? C74 C75 C78 F75 -162.4(3) . . . . ? C76 C75 C78 F75 20.1(4) . . . . ? C71 B4 C81 C82 -35.3(3) . . . . ? C61 B4 C81 C82 -151.9(2) . . . . ? C91 B4 C81 C82 87.4(2) . . . . ? C71 B4 C81 C86 154.3(2) . . . . ? C61 B4 C81 C86 37.6(3) . . . . ? C91 B4 C81 C86 -83.1(3) . . . . ? C86 C81 C82 C83 -1.3(3) . . . . ? B4 C81 C82 C83 -172.3(2) . . . . ? C81 C82 C83 C84 1.7(4) . . . . ? C81 C82 C83 C87 180.0(2) . . . . ? C82 C83 C84 C85 0.0(4) . . . . ? C87 C83 C84 C85 -178.3(3) . . . . ? C83 C84 C85 C86 -2.0(4) . . . . ? C83 C84 C85 C88 176.3(2) . . . . ? C84 C85 C86 C81 2.4(4) . . . . ? C88 C85 C86 C81 -175.9(2) . . . . ? C82 C81 C86 C85 -0.7(4) . . . . ? B4 C81 C86 C85 170.3(2) . . . . ? C84 C83 C87 F81 -121.8(3) . . . . ? C82 C83 C87 F81 59.9(3) . . . . ? C84 C83 C87 F82 -0.9(4) . . . . ? C82 C83 C87 F82 -179.2(2) . . . . ? C84 C83 C87 F83 119.8(3) . . . . ? C82 C83 C87 F83 -58.5(3) . . . . ? C84 C85 C88 F85 -173.6(3) . . . . ? C86 C85 C88 F85 4.7(4) . . . . ? C84 C85 C88 F84B 116.3(3) . . . . ? C86 C85 C88 F84B -65.4(4) . . . . ? C84 C85 C88 F85B -15.9(4) . . . . ? C86 C85 C88 F85B 162.4(3) . . . . ? C84 C85 C88 F84 -42.4(4) . . . . ? C86 C85 C88 F84 135.9(3) . . . . ? C84 C85 C88 F86 71.0(4) . . . . ? C86 C85 C88 F86 -110.7(3) . . . . ? C84 C85 C88 F86B -131.0(3) . . . . ? C86 C85 C88 F86B 47.3(4) . . . . ? C71 B4 C91 C96 21.9(3) . . . . ? C81 B4 C91 C96 -101.7(3) . . . . ? C61 B4 C91 C96 137.5(2) . . . . ? C71 B4 C91 C92 -163.0(2) . . . . ? C81 B4 C91 C92 73.4(3) . . . . ? C61 B4 C91 C92 -47.4(3) . . . . ? C96 C91 C92 C93 -0.7(3) . . . . ? B4 C91 C92 C93 -176.2(2) . . . . ? C91 C92 C93 C94 -0.7(4) . . . . ? C91 C92 C93 C97 175.8(2) . . . . ? C92 C93 C94 C95 1.1(4) . . . . ? C97 C93 C94 C95 -175.5(2) . . . . ? C93 C94 C95 C96 0.0(4) . . . . ? C93 C94 C95 C98 -179.1(2) . . . . ? C94 C95 C96 C91 -1.5(4) . . . . ? C98 C95 C96 C91 177.6(2) . . . . ? C92 C91 C96 C95 1.8(4) . . . . ? B4 C91 C96 C95 177.1(2) . . . . ? C92 C93 C97 F91 33.9(3) . . . . ? C94 C93 C97 F91 -149.5(2) . . . . ? C92 C93 C97 F93 154.5(2) . . . . ? C94 C93 C97 F93 -28.9(3) . . . . ? C92 C93 C97 F92 -86.3(3) . . . . ? C94 C93 C97 F92 90.3(3) . . . . ? C94 C95 C98 F95 30.1(4) . . . . ? C96 C95 C98 F95 -149.0(3) . . . . ? C94 C95 C98 F95B -173.6(3) . . . . ? C96 C95 C98 F95B 7.3(4) . . . . ? C94 C95 C98 F94B -40.0(4) . . . . ? C96 C95 C98 F94B 140.9(3) . . . . ? C94 C95 C98 F94 156.6(3) . . . . ? C96 C95 C98 F94 -22.5(4) . . . . ? C94 C95 C98 F96 -93.5(3) . . . . ? C96 C95 C98 F96 87.4(3) . . . . ? C94 C95 C98 F96B 69.2(3) . . . . ? C96 C95 C98 F96B -109.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.840 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.416 _refine_diff_density_min -2.285 _refine_diff_density_rms 0.149 # Attachment 'kr266.cif' data_kr266 _database_code_depnum_ccdc_archive 'CCDC 683078' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C36 H69 B3 Br3 N3 P2 Pt, 2(C6 H6)' _chemical_formula_sum 'C48 H81 B3 Br3 N3 P2 Pt' _chemical_formula_weight 1229.35 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Cmc2(1) _symmetry_space_group_name_Hall 'C 2c -2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' _cell_length_a 16.8266(4) _cell_length_b 19.4055(4) _cell_length_c 16.4789(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5380.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9373 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 31.64 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2472 _exptl_absorpt_coefficient_mu 4.929 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.392 _exptl_absorpt_correction_T_max 0.744 _exptl_absorpt_process_details 'Sadabs 2004/1 (Brucker Nonius 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 107212 _diffrn_reflns_av_R_equivalents 0.0495 _diffrn_reflns_av_sigmaI/netI 0.0330 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 33.17 _reflns_number_total 8723 _reflns_number_gt 8346 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 1.0-27 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.12A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.12A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0135P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.010(2) _refine_ls_number_reflns 8723 _refine_ls_number_parameters 304 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.0190 _refine_ls_R_factor_gt 0.0170 _refine_ls_wR_factor_ref 0.0332 _refine_ls_wR_factor_gt 0.0328 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.5000 0.211850(4) 0.09620(8) 0.00958(2) Uani 1 2 d S . . Br1 Br 0.5000 0.306689(13) -0.01664(8) 0.01778(5) Uani 1 2 d S . . B1 B 0.5000 0.13779(13) 0.18160(18) 0.0132(5) Uani 1 2 d S . . N1 N 0.5000 0.06389(10) 0.16344(14) 0.0138(4) Uani 1 2 d S . . H1 H 0.5000 0.0515 0.1121 0.017 Uiso 1 2 calc SR . . B2 B 0.5000 0.01141(14) 0.22236(17) 0.0149(5) Uani 1 2 d S . . N2 N 0.5000 0.02964(10) 0.30545(14) 0.0169(4) Uani 1 2 d S . . H2 H 0.5000 -0.0028 0.3428 0.020 Uiso 1 2 calc SR . . B3 B 0.5000 0.10006(14) 0.32903(18) 0.0150(5) Uani 1 2 d S . . N3 N 0.5000 0.15122(10) 0.26890(13) 0.0130(4) Uani 1 2 d S . . H3 H 0.5000 0.1945 0.2849 0.016 Uiso 1 2 calc SR . . Br2 Br 0.5000 0.123482(14) 0.44386(8) 0.02276(6) Uani 1 2 d S . . Br3 Br 0.5000 -0.084574(12) 0.18963(8) 0.02349(6) Uani 1 2 d S . . P1 P 0.36221(2) 0.208183(16) 0.09452(9) 0.00984(7) Uani 1 1 d . . . C1 C 0.31453(10) 0.16276(8) 0.18163(13) 0.0115(3) Uani 1 1 d . . . H1a H 0.3498 0.1225 0.1934 0.014 Uiso 1 1 calc R . . C2 C 0.23091(9) 0.13193(8) 0.17042(13) 0.0141(3) Uani 1 1 d . . . H2A H 0.1916 0.1695 0.1637 0.017 Uiso 1 1 calc R . . H2B H 0.2297 0.1029 0.1210 0.017 Uiso 1 1 calc R . . C3 C 0.20931(9) 0.08832(8) 0.24458(13) 0.0162(3) Uani 1 1 d . . . H3A H 0.1551 0.0694 0.2375 0.019 Uiso 1 1 calc R . . H3B H 0.2467 0.0491 0.2487 0.019 Uiso 1 1 calc R . . C4 C 0.21248(9) 0.13005(9) 0.32258(13) 0.0189(3) Uani 1 1 d . . . H4A H 0.2013 0.0996 0.3694 0.023 Uiso 1 1 calc R . . H4B H 0.1711 0.1663 0.3212 0.023 Uiso 1 1 calc R . . C5 C 0.29446(11) 0.16352(9) 0.33325(12) 0.0169(4) Uani 1 1 d . . . H5A H 0.2942 0.1930 0.3823 0.020 Uiso 1 1 calc R . . H5B H 0.3351 0.1272 0.3410 0.020 Uiso 1 1 calc R . . C6 C 0.31583(11) 0.20685(8) 0.25949(14) 0.0130(4) Uani 1 1 d . . . H6A H 0.3695 0.2269 0.2669 0.016 Uiso 1 1 calc R . . H6B H 0.2775 0.2453 0.2541 0.016 Uiso 1 1 calc R . . C11 C 0.31865(9) 0.29495(7) 0.08404(14) 0.0129(4) Uani 1 1 d . . . H11a H 0.3352 0.3109 0.0289 0.015 Uiso 1 1 calc R . . C12 C 0.35506(10) 0.34769(8) 0.14288(13) 0.0156(3) Uani 1 1 d . . . H12A H 0.3383 0.3369 0.1990 0.019 Uiso 1 1 calc R . . H12B H 0.4138 0.3449 0.1405 0.019 Uiso 1 1 calc R . . C13 C 0.32818(11) 0.42081(8) 0.12052(13) 0.0210(4) Uani 1 1 d . . . H13A H 0.3502 0.4541 0.1602 0.025 Uiso 1 1 calc R . . H13B H 0.3489 0.4330 0.0662 0.025 Uiso 1 1 calc R . . C14 C 0.23852(11) 0.42575(9) 0.12019(12) 0.0212(4) Uani 1 1 d . . . H14A H 0.2226 0.4727 0.1031 0.025 Uiso 1 1 calc R . . H14B H 0.2184 0.4182 0.1759 0.025 Uiso 1 1 calc R . . C15 C 0.20071(11) 0.37275(8) 0.06292(13) 0.0198(4) Uani 1 1 d . . . H15A H 0.1421 0.3757 0.0671 0.024 Uiso 1 1 calc R . . H15B H 0.2158 0.3835 0.0063 0.024 Uiso 1 1 calc R . . C16 C 0.22756(9) 0.29979(7) 0.08374(13) 0.0148(4) Uani 1 1 d . . . H16A H 0.2057 0.2671 0.0434 0.018 Uiso 1 1 calc R . . H16B H 0.2068 0.2868 0.1378 0.018 Uiso 1 1 calc R . . C21 C 0.32507(10) 0.15909(9) 0.00635(12) 0.0113(3) Uani 1 1 d . . . H21a H 0.2662 0.1546 0.0129 0.014 Uiso 1 1 calc R . . C22 C 0.35996(9) 0.08574(7) 0.00699(12) 0.0136(3) Uani 1 1 d . . . H22A H 0.4181 0.0880 -0.0016 0.016 Uiso 1 1 calc R . . H22B H 0.3502 0.0641 0.0605 0.016 Uiso 1 1 calc R . . C23 C 0.32195(11) 0.04178(8) -0.05975(13) 0.0210(4) Uani 1 1 d . . . H23A H 0.3467 -0.0045 -0.0602 0.025 Uiso 1 1 calc R . . H23B H 0.2646 0.0361 -0.0484 0.025 Uiso 1 1 calc R . . C24 C 0.33279(13) 0.07555(9) -0.14236(14) 0.0265(4) Uani 1 1 d . . . H24A H 0.3041 0.0483 -0.1838 0.032 Uiso 1 1 calc R . . H24B H 0.3899 0.0753 -0.1567 0.032 Uiso 1 1 calc R . . C25 C 0.30219(12) 0.14945(9) -0.14364(13) 0.0204(4) Uani 1 1 d . . . H25A H 0.2437 0.1493 -0.1369 0.024 Uiso 1 1 calc R . . H25B H 0.3146 0.1706 -0.1968 0.024 Uiso 1 1 calc R . . C26 C 0.33983(11) 0.19217(9) -0.07615(13) 0.0160(3) Uani 1 1 d . . . H26A H 0.3978 0.1960 -0.0857 0.019 Uiso 1 1 calc R . . H26B H 0.3171 0.2392 -0.0767 0.019 Uiso 1 1 calc R . . C31 C 0.0000 0.2280(2) 0.1216(3) 0.0653(12) Uani 1 2 d S . . H31 H 0.0000 0.2736 0.1004 0.078 Uiso 1 2 calc SR . . C32 C 0.0000 0.21679(16) 0.2045(3) 0.0443(9) Uani 1 2 d S . . H32 H 0.0000 0.2550 0.2405 0.053 Uiso 1 2 calc SR . . C33 C 0.0000 0.15223(15) 0.2349(2) 0.0362(7) Uani 1 2 d S . . H33 H 0.0000 0.1452 0.2920 0.043 Uiso 1 2 calc SR . . C34 C 0.0000 0.09653(18) 0.1829(3) 0.0494(9) Uani 1 2 d S . . H34 H 0.0000 0.0510 0.2041 0.059 Uiso 1 2 calc SR . . C35 C 0.0000 0.1069(2) 0.1004(3) 0.0644(11) Uani 1 2 d S . . H35 H 0.0000 0.0688 0.0642 0.077 Uiso 1 2 calc SR . . C36 C 0.0000 0.1727(3) 0.0709(3) 0.0757(13) Uani 1 2 d S . . H36 H 0.0000 0.1800 0.0139 0.091 Uiso 1 2 calc SR . . C41 C 0.0481(3) 0.00493(19) 0.39260(14) 0.0341(7) Uani 0.50 1 d PD A -1 H41 H 0.0835 0.0402 0.4098 0.041 Uiso 0.50 1 calc PR A -1 C42 C 0.0779(2) -0.0539(2) 0.3561(2) 0.0373(10) Uani 0.50 1 d PD A -1 H42 H 0.1337 -0.0585 0.3485 0.045 Uiso 0.50 1 calc PR A -1 C43 C 0.0276(2) -0.10630(18) 0.33028(15) 0.0395(10) Uani 0.50 1 d PD A -1 H43 H 0.0482 -0.1466 0.3052 0.047 Uiso 0.50 1 calc PR A -1 C44 C -0.0536(3) -0.0982(2) 0.3421(3) 0.0395(10) Uani 0.50 1 d PD A -1 H44 H -0.0890 -0.1334 0.3249 0.047 Uiso 0.50 1 calc PR A -1 C45 C -0.0836(2) -0.0392(2) 0.3788(4) 0.0373(10) Uani 0.50 1 d PD A -1 H45 H -0.1393 -0.0345 0.3864 0.045 Uiso 0.50 1 calc PR A -1 C46 C -0.0329(3) 0.01275(19) 0.4043(3) 0.0341(7) Uani 0.50 1 d PD A -1 H46 H -0.0534 0.0531 0.4293 0.041 Uiso 0.50 1 calc PR A -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 0.00968(3) 0.00910(4) 0.00997(4) 0.00114(4) 0.000 0.000 Br1 0.01667(11) 0.01719(11) 0.01948(13) 0.00879(10) 0.000 0.000 B1 0.0111(11) 0.0123(13) 0.0161(14) -0.0031(11) 0.000 0.000 N1 0.0144(9) 0.0169(10) 0.0101(9) 0.0021(8) 0.000 0.000 B2 0.0106(12) 0.0153(14) 0.0187(14) 0.0035(11) 0.000 0.000 N2 0.0198(10) 0.0179(11) 0.0130(10) 0.0061(8) 0.000 0.000 B3 0.0101(11) 0.0213(14) 0.0136(13) 0.0022(11) 0.000 0.000 N3 0.0140(9) 0.0139(10) 0.0112(10) -0.0016(8) 0.000 0.000 Br2 0.02018(12) 0.03781(15) 0.01028(11) -0.00149(10) 0.000 0.000 Br3 0.03469(14) 0.01399(13) 0.02180(13) 0.00144(10) 0.000 0.000 P1 0.01061(15) 0.00907(16) 0.00983(17) -0.00071(18) -0.0002(2) 0.00106(12) C1 0.0111(7) 0.0110(8) 0.0125(8) -0.0011(7) -0.0001(6) 0.0012(6) C2 0.0127(7) 0.0149(8) 0.0146(8) -0.0019(6) -0.0002(6) -0.0004(6) C3 0.0139(7) 0.0151(8) 0.0195(9) 0.0003(7) 0.0025(7) -0.0019(6) C4 0.0172(8) 0.0232(9) 0.0162(8) 0.0014(7) 0.0036(7) -0.0014(7) C5 0.0170(8) 0.0197(9) 0.0139(9) 0.0003(7) 0.0008(6) 0.0003(7) C6 0.0128(8) 0.0146(9) 0.0115(9) -0.0004(6) 0.0003(7) 0.0021(6) C11 0.0157(7) 0.0100(7) 0.0130(11) 0.0002(6) -0.0014(7) 0.0021(5) C12 0.0197(8) 0.0116(8) 0.0156(9) -0.0017(6) -0.0027(6) 0.0004(6) C13 0.0338(10) 0.0091(8) 0.0201(10) -0.0020(6) -0.0018(7) 0.0022(7) C14 0.0335(10) 0.0144(8) 0.0157(9) -0.0010(6) -0.0022(7) 0.0116(7) C15 0.0252(9) 0.0207(9) 0.0135(8) -0.0012(7) -0.0030(7) 0.0095(7) C16 0.0151(7) 0.0158(7) 0.0135(10) -0.0017(7) -0.0017(7) 0.0033(5) C21 0.0119(7) 0.0119(9) 0.0099(8) -0.0020(6) -0.0016(6) -0.0001(6) C22 0.0196(8) 0.0107(8) 0.0106(7) 0.0010(6) -0.0013(6) 0.0016(6) C23 0.0356(10) 0.0103(8) 0.0170(9) -0.0035(7) -0.0043(7) 0.0007(7) C24 0.0473(12) 0.0199(10) 0.0122(8) -0.0033(7) -0.0052(8) 0.0052(8) C25 0.0328(10) 0.0177(9) 0.0105(8) 0.0003(7) -0.0057(8) 0.0023(8) C26 0.0223(9) 0.0112(8) 0.0145(9) 0.0015(7) -0.0021(7) 0.0042(8) C31 0.093(3) 0.053(2) 0.050(3) 0.0098(19) 0.000 0.000 C32 0.054(2) 0.034(2) 0.045(2) -0.0016(14) 0.000 0.000 C33 0.0222(14) 0.0345(17) 0.052(2) 0.0064(15) 0.000 0.000 C34 0.0257(16) 0.0384(19) 0.084(3) -0.008(2) 0.000 0.000 C35 0.0479(19) 0.068(2) 0.077(3) -0.047(3) 0.000 0.000 C36 0.090(3) 0.102(4) 0.035(2) -0.004(2) 0.000 0.000 C41 0.0290(18) 0.0359(14) 0.0373(14) -0.0046(12) 0.0063(16) -0.0150(17) C42 0.0199(11) 0.044(3) 0.048(3) -0.011(2) 0.0067(16) 0.0064(18) C43 0.038(3) 0.0463(16) 0.0347(16) -0.0256(13) 0.0118(13) 0.0062(14) C44 0.038(3) 0.0463(16) 0.0347(16) -0.0256(13) 0.0118(13) 0.0062(14) C45 0.0199(11) 0.044(3) 0.048(3) -0.011(2) 0.0067(16) 0.0064(18) C46 0.0290(18) 0.0359(14) 0.0373(14) -0.0046(12) 0.0063(16) -0.0150(17) _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 B1 2.011(3) . ? Pt1 P1 2.3199(3) . ? Pt1 P1 2.3199(3) 4_655 ? Pt1 Br1 2.6163(2) . ? B1 N3 1.462(3) . ? B1 N1 1.465(3) . ? N1 B2 1.407(3) . ? N1 H1 0.8800 . ? B2 N2 1.414(3) . ? B2 Br3 1.939(3) . ? N2 B3 1.421(3) . ? N2 H2 0.8800 . ? B3 N3 1.403(3) . ? B3 Br2 1.946(3) . ? N3 H3 0.8800 . ? P1 C11 1.8444(13) . ? P1 C21 1.8463(17) . ? P1 C1 1.8658(17) . ? C1 C2 1.540(2) . ? C1 C6 1.542(2) . ? C1 H1a 1.0000 . ? C2 C3 1.530(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.520(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.535(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.521(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C11 C16 1.536(2) . ? C11 C12 1.537(2) . ? C11 H11a 1.0000 . ? C12 C13 1.534(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.512(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.534(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.525(2) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C21 C26 1.524(2) . ? C21 C22 1.540(2) . ? C21 H21a 1.0000 . ? C22 C23 1.532(2) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.522(3) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.524(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.525(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C31 C36 1.360(6) . ? C31 C32 1.384(5) . ? C31 H31 0.9500 . ? C32 C33 1.349(4) . ? C32 H32 0.9500 . ? C33 C34 1.379(5) . ? C33 H33 0.9500 . ? C34 C35 1.375(6) . ? C34 H34 0.9500 . ? C35 C36 1.366(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C41 C42 1.3845(17) . ? C41 C46 1.3852(17) . ? C41 H41 0.9500 . ? C42 C43 1.3901(17) . ? C42 H42 0.9500 . ? C43 C44 1.3888(17) . ? C43 H43 0.9500 . ? C44 C45 1.3888(17) . ? C44 H44 0.9500 . ? C45 C46 1.3859(17) . ? C45 H45 0.9500 . ? C46 H46 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 B1 Pt1 P1 89.223(13) . . ? B1 Pt1 P1 89.223(13) . 4_655 ? P1 Pt1 P1 176.226(19) . 4_655 ? B1 Pt1 Br1 179.10(7) . . ? P1 Pt1 Br1 90.750(13) . . ? P1 Pt1 Br1 90.750(13) 4_655 . ? N3 B1 N1 112.0(2) . . ? N3 B1 Pt1 124.13(17) . . ? N1 B1 Pt1 123.82(17) . . ? B2 N1 B1 124.6(2) . . ? B2 N1 H1 117.7 . . ? B1 N1 H1 117.7 . . ? N1 B2 N2 119.1(2) . . ? N1 B2 Br3 120.22(18) . . ? N2 B2 Br3 120.64(18) . . ? B2 N2 B3 120.4(2) . . ? B2 N2 H2 119.8 . . ? B3 N2 H2 119.8 . . ? N3 B3 N2 119.2(2) . . ? N3 B3 Br2 121.43(18) . . ? N2 B3 Br2 119.38(18) . . ? B3 N3 B1 124.7(2) . . ? B3 N3 H3 117.7 . . ? B1 N3 H3 117.7 . . ? C11 P1 C21 105.24(8) . . ? C11 P1 C1 109.42(8) . . ? C21 P1 C1 102.49(6) . . ? C11 P1 Pt1 111.73(5) . . ? C21 P1 Pt1 111.31(5) . . ? C1 P1 Pt1 115.79(5) . . ? C2 C1 C6 109.17(13) . . ? C2 C1 P1 118.95(11) . . ? C6 C1 P1 111.83(11) . . ? C2 C1 H1A 105.2 . . ? C6 C1 H1A 105.2 . . ? P1 C1 H1A 105.2 . . ? C3 C2 C1 109.63(13) . . ? C3 C2 H2A 109.7 . . ? C1 C2 H2A 109.7 . . ? C3 C2 H2B 109.7 . . ? C1 C2 H2B 109.7 . . ? H2A C2 H2B 108.2 . . ? C4 C3 C2 111.86(13) . . ? C4 C3 H3A 109.2 . . ? C2 C3 H3A 109.2 . . ? C4 C3 H3B 109.2 . . ? C2 C3 H3B 109.2 . . ? H3A C3 H3B 107.9 . . ? C3 C4 C5 110.72(13) . . ? C3 C4 H4A 109.5 . . ? C5 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C5 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? C6 C5 C4 110.78(14) . . ? C6 C5 H5A 109.5 . . ? C4 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 108.1 . . ? C5 C6 C1 110.78(14) . . ? C5 C6 H6A 109.5 . . ? C1 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? C16 C11 C12 111.04(13) . . ? C16 C11 P1 116.93(10) . . ? C12 C11 P1 112.98(11) . . ? C16 C11 H11a 104.9 . . ? C12 C11 H11a 104.9 . . ? P1 C11 H11a 104.9 . . ? C13 C12 C11 110.29(13) . . ? C13 C12 H12A 109.6 . . ? C11 C12 H12A 109.6 . . ? C13 C12 H12B 109.6 . . ? C11 C12 H12B 109.6 . . ? H12A C12 H12B 108.1 . . ? C14 C13 C12 110.71(14) . . ? C14 C13 H13A 109.5 . . ? C12 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C13 C14 C15 111.95(13) . . ? C13 C14 H14A 109.2 . . ? C15 C14 H14A 109.2 . . ? C13 C14 H14B 109.2 . . ? C15 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? C16 C15 C14 111.16(14) . . ? C16 C15 H15A 109.4 . . ? C14 C15 H15A 109.4 . . ? C16 C15 H15B 109.4 . . ? C14 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C15 C16 C11 110.69(12) . . ? C15 C16 H16A 109.5 . . ? C11 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 108.1 . . ? C26 C21 C22 109.47(13) . . ? C26 C21 P1 115.45(12) . . ? C22 C21 P1 110.03(11) . . ? C26 C21 H21a 107.2 . . ? C22 C21 H21a 107.2 . . ? P1 C21 H21a 107.2 . . ? C23 C22 C21 110.53(13) . . ? C23 C22 H22A 109.5 . . ? C21 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 108.1 . . ? C24 C23 C22 110.64(14) . . ? C24 C23 H23A 109.5 . . ? C22 C23 H23A 109.5 . . ? C24 C23 H23B 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? C23 C24 C25 112.16(15) . . ? C23 C24 H24A 109.2 . . ? C25 C24 H24A 109.2 . . ? C23 C24 H24B 109.2 . . ? C25 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? C24 C25 C26 111.17(15) . . ? C24 C25 H25A 109.4 . . ? C26 C25 H25A 109.4 . . ? C24 C25 H25B 109.4 . . ? C26 C25 H25B 109.4 . . ? H25A C25 H25B 108.0 . . ? C21 C26 C25 110.74(15) . . ? C21 C26 H26A 109.5 . . ? C25 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? C36 C31 C32 118.8(4) . . ? C36 C31 H31 120.6 . . ? C32 C31 H31 120.6 . . ? C33 C32 C31 120.9(4) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 119.8(4) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 120.0(3) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C36 C35 C34 119.3(4) . . ? C36 C35 H35 120.4 . . ? C34 C35 H35 120.4 . . ? C31 C36 C35 121.3(4) . . ? C31 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C42 C41 C46 120.5(4) . . ? C42 C41 H41 119.8 . . ? C46 C41 H41 119.8 . . ? C41 C42 C43 121.0(3) . . ? C41 C42 H42 119.5 . . ? C43 C42 H42 119.5 . . ? C44 C43 C42 118.3(3) . . ? C44 C43 H43 120.9 . . ? C42 C43 H43 120.9 . . ? C45 C44 C43 120.8(4) . . ? C45 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? C46 C45 C44 120.5(3) . . ? C46 C45 H45 119.7 . . ? C44 C45 H45 119.7 . . ? C41 C46 C45 118.9(4) . . ? C41 C46 H46 120.5 . . ? C45 C46 H46 120.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Pt1 B1 N3 -91.719(13) . . . . ? P1 Pt1 B1 N3 91.720(13) 4_655 . . . ? P1 Pt1 B1 N1 88.281(13) . . . . ? P1 Pt1 B1 N1 -88.280(13) 4_655 . . . ? B1 Pt1 P1 C11 141.09(10) . . . . ? Br1 Pt1 P1 C11 -39.81(7) . . . . ? B1 Pt1 P1 C21 -101.57(9) . . . . ? Br1 Pt1 P1 C21 77.53(6) . . . . ? B1 Pt1 P1 C1 14.93(9) . . . . ? Br1 Pt1 P1 C1 -165.97(6) . . . . ? C11 P1 C1 C2 77.36(13) . . . . ? C21 P1 C1 C2 -33.95(12) . . . . ? Pt1 P1 C1 C2 -155.31(10) . . . . ? C11 P1 C1 C6 -51.38(13) . . . . ? C21 P1 C1 C6 -162.69(12) . . . . ? Pt1 P1 C1 C6 75.95(12) . . . . ? C6 C1 C2 C3 -58.52(16) . . . . ? P1 C1 C2 C3 171.52(11) . . . . ? C1 C2 C3 C4 57.82(17) . . . . ? C2 C3 C4 C5 -55.81(18) . . . . ? C3 C4 C5 C6 55.24(19) . . . . ? C4 C5 C6 C1 -57.57(18) . . . . ? C2 C1 C6 C5 59.27(17) . . . . ? P1 C1 C6 C5 -167.00(12) . . . . ? C21 P1 C11 C16 60.18(15) . . . . ? C1 P1 C11 C16 -49.30(16) . . . . ? Pt1 P1 C11 C16 -178.88(11) . . . . ? C21 P1 C11 C12 -169.07(12) . . . . ? C1 P1 C11 C12 81.45(13) . . . . ? Pt1 P1 C11 C12 -48.13(13) . . . . ? C16 C11 C12 C13 -57.04(18) . . . . ? P1 C11 C12 C13 169.32(12) . . . . ? C11 C12 C13 C14 56.79(18) . . . . ? C12 C13 C14 C15 -56.24(18) . . . . ? C13 C14 C15 C16 55.48(19) . . . . ? C14 C15 C16 C11 -54.84(19) . . . . ? C12 C11 C16 C15 56.26(18) . . . . ? P1 C11 C16 C15 -172.09(12) . . . . ? C11 P1 C21 C26 53.67(14) . . . . ? C1 P1 C21 C26 168.07(13) . . . . ? Pt1 P1 C21 C26 -67.54(13) . . . . ? C11 P1 C21 C22 178.17(11) . . . . ? C1 P1 C21 C22 -67.43(12) . . . . ? Pt1 P1 C21 C22 56.96(12) . . . . ? C26 C21 C22 C23 -58.99(18) . . . . ? P1 C21 C22 C23 173.14(12) . . . . ? C21 C22 C23 C24 56.62(19) . . . . ? C22 C23 C24 C25 -54.3(2) . . . . ? C23 C24 C25 C26 54.2(2) . . . . ? C22 C21 C26 C25 58.76(18) . . . . ? P1 C21 C26 C25 -176.45(12) . . . . ? C24 C25 C26 C21 -56.5(2) . . . . ? C36 C31 C32 C33 0.0 . . . . ? C31 C32 C33 C34 0.0 . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C36 0.0 . . . . ? C32 C31 C36 C35 0.0 . . . . ? C34 C35 C36 C31 0.0 . . . . ? C46 C41 C42 C43 0.00(3) . . . . ? C41 C42 C43 C44 0.00(3) . . . . ? C42 C43 C44 C45 -0.01(7) . . . . ? C43 C44 C45 C46 0.01(9) . . . . ? C42 C41 C46 C45 0.00(7) . . . . ? C44 C45 C46 C41 -0.01(9) . . . . ? _diffrn_measured_fraction_theta_max 0.854 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.004 _refine_diff_density_min -1.237 _refine_diff_density_rms 0.075