# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Holger Braunschweig' _publ_contact_author_email H.BRAUNSCHWEIG@MAIL.UNI-WUERZBURG.DE _publ_section_title ; Platinum Substituted Boroles ; loop_ _publ_author_name 'Holger Braunschweig' 'Peter Brenner' 'Ching-Wen Chiu.' 'Krzysztof Radacki' # Attachment 'Structures.cif' data_kr333 _database_code_depnum_ccdc_archive 'CCDC 749579' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C64 H86 B Cl P2 Pt, 0.5(C6 H14)' _chemical_formula_sum 'C67 H93 B Cl P2 Pt' _chemical_formula_weight 1201.70 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4237(11) _cell_length_b 14.8407(11) _cell_length_c 16.0189(13) _cell_angle_alpha 82.627(3) _cell_angle_beta 69.204(3) _cell_angle_gamma 68.636(3) _cell_volume 2985.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9693 _cell_measurement_theta_min 2.4285 _cell_measurement_theta_max 30.437 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.337 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1250 _exptl_absorpt_coefficient_mu 2.488 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4516 _exptl_absorpt_correction_T_max 0.6212 _exptl_absorpt_process_details 'Sadabs 2008/1 (Brucker AXS 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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 349860 _diffrn_reflns_av_R_equivalents 0.0689 _diffrn_reflns_av_sigmaI/netI 0.0323 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 30.54 _reflns_number_total 16842 _reflns_number_gt 15819 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2008.3 (Bruker AXS)' _computing_cell_refinement 'Saint ver. 7.53A (Bruker AXS)' _computing_data_reduction 'Saint ver. 7.53A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0274P)^2^+1.2764P] 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 16842 _refine_ls_number_parameters 649 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0249 _refine_ls_R_factor_gt 0.0222 _refine_ls_wR_factor_ref 0.0562 _refine_ls_wR_factor_gt 0.0554 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.105 _refine_ls_shift/su_max 0.007 _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 0.863091(4) 0.839555(4) 0.710592(4) 0.00926(3) Uani 1 1 d . . . Cl1 Cl 0.93275(3) 0.97398(3) 0.64511(3) 0.01630(8) Uani 1 1 d . . . B1 B 0.81582(15) 0.72840(14) 0.76266(13) 0.0125(4) Uani 1 1 d . . . C2 C 0.88546(13) 0.62449(12) 0.79211(11) 0.0122(3) Uani 1 1 d . . . C3 C 0.82574(13) 0.56714(12) 0.81617(11) 0.0119(3) Uani 1 1 d . . . C4 C 0.71592(13) 0.62021(12) 0.81171(11) 0.0117(3) Uani 1 1 d . . . C5 C 0.70423(13) 0.71257(12) 0.78281(11) 0.0122(3) Uani 1 1 d . . . C1_1 C 0.99482(13) 0.59176(12) 0.79383(11) 0.0128(3) Uani 1 1 d . . . C2_1 C 1.07821(14) 0.59587(13) 0.71709(12) 0.0166(3) Uani 1 1 d . . . H2_1 H 1.0640 0.6209 0.6636 0.020 Uiso 1 1 calc R . . C3_1 C 1.18145(14) 0.56438(14) 0.71693(13) 0.0202(4) Uani 1 1 d . . . H3_1 H 1.2370 0.5668 0.6635 0.024 Uiso 1 1 calc R . . C4_1 C 1.20360(14) 0.52937(13) 0.79484(13) 0.0202(4) Uani 1 1 d . . . H4_1 H 1.2741 0.5081 0.7952 0.024 Uiso 1 1 calc R . . C5_1 C 1.12191(15) 0.52571(13) 0.87208(13) 0.0201(4) Uani 1 1 d . . . H5_1 H 1.1364 0.5027 0.9258 0.024 Uiso 1 1 calc R . . C6_1 C 1.01869(14) 0.55544(12) 0.87170(12) 0.0163(3) Uani 1 1 d . . . H6_1 H 0.9638 0.5510 0.9249 0.020 Uiso 1 1 calc R . . C1_2 C 0.86083(13) 0.46387(12) 0.84268(12) 0.0128(3) Uani 1 1 d . . . C2_2 C 0.80738(14) 0.43208(13) 0.92496(12) 0.0171(4) Uani 1 1 d . . . H2_2 H 0.7471 0.4770 0.9649 0.021 Uiso 1 1 calc R . . C3_2 C 0.84139(15) 0.33514(14) 0.94928(13) 0.0210(4) Uani 1 1 d . . . H3_2 H 0.8053 0.3145 1.0062 0.025 Uiso 1 1 calc R . . C4_2 C 0.92766(15) 0.26890(13) 0.89063(14) 0.0211(4) Uani 1 1 d . . . H4_2 H 0.9502 0.2026 0.9068 0.025 Uiso 1 1 calc R . . C5_2 C 0.98117(15) 0.29932(13) 0.80838(13) 0.0195(4) Uani 1 1 d . . . H5_2 H 1.0403 0.2537 0.7681 0.023 Uiso 1 1 calc R . . C6_2 C 0.94881(14) 0.39629(13) 0.78453(12) 0.0165(3) Uani 1 1 d . . . H6_2 H 0.9867 0.4168 0.7284 0.020 Uiso 1 1 calc R . . C1_3 C 0.63429(13) 0.57414(12) 0.83735(11) 0.0124(3) Uani 1 1 d . . . C2_3 C 0.53359(14) 0.62079(13) 0.89670(12) 0.0165(3) Uani 1 1 d . . . H2_3 H 0.5188 0.6811 0.9219 0.020 Uiso 1 1 calc R . . C3_3 C 0.45471(14) 0.58069(14) 0.91963(13) 0.0214(4) Uani 1 1 d . . . H3_3 H 0.3870 0.6130 0.9610 0.026 Uiso 1 1 calc R . . C4_3 C 0.47449(15) 0.49330(14) 0.88224(13) 0.0222(4) Uani 1 1 d . . . H4_3 H 0.4202 0.4664 0.8967 0.027 Uiso 1 1 calc R . . C5_3 C 0.57483(15) 0.44553(13) 0.82325(13) 0.0196(4) Uani 1 1 d . . . H5_3 H 0.5890 0.3856 0.7977 0.023 Uiso 1 1 calc R . . C6_3 C 0.65422(14) 0.48504(13) 0.80159(12) 0.0162(3) Uani 1 1 d . . . H6_3 H 0.7227 0.4513 0.7621 0.019 Uiso 1 1 calc R . . C1_4 C 0.60530(13) 0.78193(12) 0.77034(11) 0.0129(3) Uani 1 1 d . . . C2_4 C 0.55433(14) 0.75759(13) 0.72149(12) 0.0175(4) Uani 1 1 d . . . H2_4 H 0.5820 0.6945 0.6969 0.021 Uiso 1 1 calc R . . C3_4 C 0.46378(15) 0.82448(15) 0.70847(13) 0.0227(4) Uani 1 1 d . . . H3_4 H 0.4304 0.8070 0.6747 0.027 Uiso 1 1 calc R . . C4_4 C 0.42170(14) 0.91699(14) 0.74464(14) 0.0235(4) Uani 1 1 d . . . H4_4 H 0.3603 0.9630 0.7351 0.028 Uiso 1 1 calc R . . C5_4 C 0.46997(14) 0.94141(14) 0.79469(13) 0.0219(4) Uani 1 1 d . . . H5_4 H 0.4408 1.0039 0.8208 0.026 Uiso 1 1 calc R . . C6_4 C 0.56108(14) 0.87469(13) 0.80675(12) 0.0173(4) Uani 1 1 d . . . H6_4 H 0.5940 0.8926 0.8406 0.021 Uiso 1 1 calc R . . P1 P 0.85742(3) 0.88765(3) 0.84621(3) 0.01053(8) Uani 1 1 d . . . C1_5 C 0.82177(13) 0.81281(12) 0.94667(11) 0.0125(3) Uani 1 1 d . . . H1_5 H 0.8739 0.7461 0.9300 0.015 Uiso 1 1 calc R . . C2_5 C 0.71367(13) 0.80276(12) 0.96694(12) 0.0143(3) Uani 1 1 d . . . H2A_5 H 0.6570 0.8646 0.9910 0.017 Uiso 1 1 calc R . . H2B_5 H 0.7072 0.7880 0.9111 0.017 Uiso 1 1 calc R . . C3_5 C 0.70101(14) 0.72193(13) 1.03483(12) 0.0180(4) Uani 1 1 d . . . H3A_5 H 0.6305 0.7171 1.0480 0.022 Uiso 1 1 calc R . . H3B_5 H 0.7550 0.6595 1.0090 0.022 Uiso 1 1 calc R . . C4_5 C 0.71284(15) 0.74078(14) 1.12121(12) 0.0210(4) Uani 1 1 d . . . H4A_5 H 0.7094 0.6852 1.1621 0.025 Uiso 1 1 calc R . . H4B_5 H 0.6538 0.7990 1.1509 0.025 Uiso 1 1 calc R . . C5_5 C 0.81746(15) 0.75578(14) 1.10291(12) 0.0192(4) Uani 1 1 d . . . H5A_5 H 0.8764 0.6945 1.0808 0.023 Uiso 1 1 calc R . . H5B_5 H 0.8205 0.7732 1.1593 0.023 Uiso 1 1 calc R . . C6_5 C 0.83116(14) 0.83585(13) 1.03369(11) 0.0156(3) Uani 1 1 d . . . H6A_5 H 0.9012 0.8414 1.0211 0.019 Uiso 1 1 calc R . . H6B_5 H 0.7764 0.8986 1.0579 0.019 Uiso 1 1 calc R . . C1_6 C 0.99112(13) 0.88826(12) 0.83232(11) 0.0127(3) Uani 1 1 d . . . H1_6 H 1.0214 0.9024 0.7676 0.015 Uiso 1 1 calc R . . C2_6 C 0.99842(14) 0.96625(13) 0.88194(12) 0.0159(3) Uani 1 1 d . . . H2A_6 H 0.9532 1.0309 0.8689 0.019 Uiso 1 1 calc R . . H2B_6 H 0.9728 0.9552 0.9471 0.019 Uiso 1 1 calc R . . C3_6 C 1.11322(14) 0.96259(13) 0.85232(12) 0.0179(4) Uani 1 1 d . . . H3A_6 H 1.1369 0.9784 0.7880 0.021 Uiso 1 1 calc R . . H3B_6 H 1.1176 1.0116 0.8859 0.021 Uiso 1 1 calc R . . C4_6 C 1.18550(14) 0.86269(13) 0.86863(13) 0.0190(4) Uani 1 1 d . . . H4A_6 H 1.1646 0.8485 0.9334 0.023 Uiso 1 1 calc R . . H4B_6 H 1.2592 0.8617 0.8481 0.023 Uiso 1 1 calc R . . C5_6 C 1.17915(14) 0.78516(13) 0.81886(13) 0.0183(4) Uani 1 1 d . . . H5A_6 H 1.2245 0.7207 0.8322 0.022 Uiso 1 1 calc R . . H5B_6 H 1.2058 0.7962 0.7537 0.022 Uiso 1 1 calc R . . C6_6 C 1.06527(13) 0.78711(12) 0.84629(12) 0.0154(3) Uani 1 1 d . . . H6A_6 H 1.0414 0.7687 0.9099 0.018 Uiso 1 1 calc R . . H6B_6 H 1.0624 0.7393 0.8103 0.018 Uiso 1 1 calc R . . C1_7 C 0.76968(13) 1.01634(12) 0.86565(11) 0.0130(3) Uani 1 1 d . . . H1_7 H 0.8123 1.0545 0.8248 0.016 Uiso 1 1 calc R . . C2_7 C 0.67219(14) 1.04078(12) 0.83686(12) 0.0157(3) Uani 1 1 d . . . H2A_7 H 0.6942 1.0142 0.7765 0.019 Uiso 1 1 calc R . . H2B_7 H 0.6225 1.0106 0.8788 0.019 Uiso 1 1 calc R . . C3_7 C 0.61692(14) 1.15028(13) 0.83597(12) 0.0180(4) Uani 1 1 d . . . H3A_7 H 0.6646 1.1796 0.7901 0.022 Uiso 1 1 calc R . . H3B_7 H 0.5528 1.1646 0.8198 0.022 Uiso 1 1 calc R . . C4_7 C 0.58594(14) 1.19516(13) 0.92669(13) 0.0180(4) Uani 1 1 d . . . H4A_7 H 0.5310 1.1724 0.9710 0.022 Uiso 1 1 calc R . . H4B_7 H 0.5557 1.2664 0.9225 0.022 Uiso 1 1 calc R . . C5_7 C 0.68080(14) 1.16841(13) 0.95827(13) 0.0184(4) Uani 1 1 d . . . H5A_7 H 0.6573 1.1945 1.0191 0.022 Uiso 1 1 calc R . . H5B_7 H 0.7321 1.1979 0.9180 0.022 Uiso 1 1 calc R . . C6_7 C 0.73438(14) 1.05827(12) 0.95920(12) 0.0152(3) Uani 1 1 d . . . H6A_7 H 0.6844 1.0290 1.0022 0.018 Uiso 1 1 calc R . . H6B_7 H 0.7965 1.0423 0.9787 0.018 Uiso 1 1 calc R . . P2 P 0.86938(3) 0.82244(3) 0.56495(3) 0.01134(8) Uani 1 1 d . . . C1_8 C 0.82052(13) 0.72770(12) 0.55049(11) 0.0133(3) Uani 1 1 d . . . H1_8 H 0.7515 0.7393 0.6001 0.016 Uiso 1 1 calc R . . C2_8 C 0.89067(14) 0.62600(12) 0.56806(12) 0.0147(3) Uani 1 1 d . . . H2A_8 H 0.9591 0.6073 0.5187 0.018 Uiso 1 1 calc R . . H2B_8 H 0.9048 0.6265 0.6241 0.018 Uiso 1 1 calc R . . C3_8 C 0.83705(14) 0.55186(13) 0.57567(12) 0.0176(4) Uani 1 1 d . . . H3A_8 H 0.8844 0.4867 0.5853 0.021 Uiso 1 1 calc R . . H3B_8 H 0.7712 0.5678 0.6279 0.021 Uiso 1 1 calc R . . C4_8 C 0.81101(16) 0.55090(14) 0.49138(13) 0.0219(4) Uani 1 1 d . . . H4A_8 H 0.8773 0.5282 0.4402 0.026 Uiso 1 1 calc R . . H4B_8 H 0.7728 0.5052 0.4994 0.026 Uiso 1 1 calc R . . C5_8 C 0.74315(15) 0.65169(14) 0.47144(13) 0.0208(4) Uani 1 1 d . . . H5A_8 H 0.6734 0.6707 0.5192 0.025 Uiso 1 1 calc R . . H5B_8 H 0.7316 0.6500 0.4144 0.025 Uiso 1 1 calc R . . C6_8 C 0.79486(15) 0.72767(13) 0.46499(12) 0.0174(4) Uani 1 1 d . . . H6A_8 H 0.7464 0.7926 0.4562 0.021 Uiso 1 1 calc R . . H6B_8 H 0.8606 0.7132 0.4128 0.021 Uiso 1 1 calc R . . C1_9 C 0.78314(14) 0.94015(13) 0.53580(12) 0.0179(4) Uani 1 1 d . . . H1_9 H 0.7998 0.9896 0.5592 0.021 Uiso 1 1 calc R . . C2_9 C 0.66711(15) 0.95610(14) 0.59039(13) 0.0229(4) Uani 1 1 d . . . H2A_9 H 0.6427 0.9127 0.5681 0.027 Uiso 1 1 calc R . . H2B_9 H 0.6601 0.9399 0.6537 0.027 Uiso 1 1 calc R . . C3_9 C 0.59833(18) 1.06118(16) 0.58340(15) 0.0346(5) Uani 1 1 d . . . H3A_9 H 0.5234 1.0695 0.6172 0.042 Uiso 1 1 calc R . . H3B_9 H 0.6189 1.1042 0.6103 0.042 Uiso 1 1 calc R . . C4_9 C 0.61029(17) 1.08968(17) 0.48687(15) 0.0324(5) Uani 1 1 d . . . H4A_9 H 0.5683 1.1589 0.4839 0.039 Uiso 1 1 calc R . . H4B_9 H 0.5825 1.0514 0.4619 0.039 Uiso 1 1 calc R . . C5_9 C 0.72618(16) 1.07235(14) 0.43086(13) 0.0235(4) Uani 1 1 d . . . H5A_9 H 0.7510 1.1168 0.4512 0.028 Uiso 1 1 calc R . . H5B_9 H 0.7318 1.0874 0.3676 0.028 Uiso 1 1 calc R . . C6_9 C 0.79778(15) 0.96751(14) 0.43766(12) 0.0197(4) Uani 1 1 d . . . H6A_9 H 0.7798 0.9232 0.4098 0.024 Uiso 1 1 calc R . . H6B_9 H 0.8725 0.9610 0.4052 0.024 Uiso 1 1 calc R . . C1_10 C 1.00398(13) 0.80645(12) 0.48405(11) 0.0132(3) Uani 1 1 d . . . H1_10 H 1.0092 0.8726 0.4734 0.016 Uiso 1 1 calc R . . C2_10 C 1.02979(14) 0.76624(13) 0.39142(11) 0.0159(3) Uani 1 1 d . . . H2A_10 H 0.9761 0.8071 0.3646 0.019 Uiso 1 1 calc R . . H2B_10 H 1.0272 0.6999 0.3979 0.019 Uiso 1 1 calc R . . C3_10 C 1.14004(14) 0.76430(13) 0.32932(12) 0.0173(4) Uani 1 1 d . . . H3A_10 H 1.1565 0.7343 0.2717 0.021 Uiso 1 1 calc R . . H3B_10 H 1.1399 0.8314 0.3172 0.021 Uiso 1 1 calc R . . C4_10 C 1.22518(15) 0.70776(14) 0.37040(13) 0.0200(4) Uani 1 1 d . . . H4A_10 H 1.2313 0.6388 0.3759 0.024 Uiso 1 1 calc R . . H4B_10 H 1.2941 0.7119 0.3308 0.024 Uiso 1 1 calc R . . C5_10 C 1.19860(14) 0.74784(14) 0.46214(13) 0.0204(4) Uani 1 1 d . . . H5A_10 H 1.1988 0.8150 0.4559 0.024 Uiso 1 1 calc R . . H5B_10 H 1.2532 0.7085 0.4886 0.024 Uiso 1 1 calc R . . C6_10 C 1.09043(14) 0.74669(13) 0.52405(12) 0.0164(3) Uani 1 1 d . . . H6A_10 H 1.0745 0.7738 0.5829 0.020 Uiso 1 1 calc R . . H6B_10 H 1.0914 0.6791 0.5331 0.020 Uiso 1 1 calc R . . C1_11 C 0.5231(2) 0.6513(2) 0.33934(18) 0.0444(6) Uani 1 1 d . . . H1A_11 H 0.5176 0.6574 0.2795 0.067 Uiso 1 1 calc R . . H1B_11 H 0.5939 0.6480 0.3347 0.067 Uiso 1 1 calc R . . H1C_11 H 0.4702 0.7076 0.3754 0.067 Uiso 1 1 calc R . . C2_11 C 0.50396(18) 0.55950(18) 0.38342(16) 0.0351(5) Uani 1 1 d . . . H2A_11 H 0.4336 0.5620 0.3855 0.042 Uiso 1 1 calc R . . H2B_11 H 0.5576 0.5030 0.3466 0.042 Uiso 1 1 calc R . . C3_11 C 0.50899(19) 0.54579(18) 0.47753(16) 0.0349(5) Uani 1 1 d . . . H3A_11 H 0.5791 0.5441 0.4753 0.042 Uiso 1 1 calc R . . H3B_11 H 0.4551 0.6022 0.5143 0.042 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01061(4) 0.00828(4) 0.00943(4) 0.00002(2) -0.00332(3) -0.00388(3) Cl1 0.0243(2) 0.01432(19) 0.0145(2) 0.00299(15) -0.00696(16) -0.01185(16) B1 0.0143(9) 0.0134(9) 0.0105(9) 0.0005(7) -0.0045(7) -0.0054(7) C2 0.0133(8) 0.0121(7) 0.0114(8) -0.0006(6) -0.0038(6) -0.0047(6) C3 0.0123(8) 0.0123(8) 0.0106(8) -0.0006(6) -0.0035(6) -0.0039(6) C4 0.0116(8) 0.0134(8) 0.0102(8) -0.0018(6) -0.0025(6) -0.0050(6) C5 0.0128(8) 0.0129(8) 0.0114(8) -0.0008(6) -0.0042(6) -0.0045(6) C1_1 0.0137(8) 0.0097(7) 0.0160(8) -0.0013(6) -0.0054(7) -0.0041(6) C2_1 0.0166(8) 0.0183(8) 0.0151(9) -0.0007(7) -0.0060(7) -0.0055(7) C3_1 0.0133(8) 0.0232(9) 0.0212(10) -0.0029(7) -0.0019(7) -0.0057(7) C4_1 0.0125(8) 0.0179(9) 0.0304(11) -0.0006(8) -0.0100(8) -0.0024(7) C5_1 0.0218(9) 0.0190(9) 0.0237(10) 0.0059(7) -0.0141(8) -0.0077(7) C6_1 0.0173(8) 0.0149(8) 0.0170(9) 0.0032(7) -0.0066(7) -0.0060(7) C1_2 0.0129(8) 0.0117(8) 0.0176(9) 0.0004(6) -0.0081(7) -0.0056(6) C2_2 0.0143(8) 0.0169(8) 0.0201(9) 0.0039(7) -0.0064(7) -0.0059(7) C3_2 0.0207(9) 0.0207(9) 0.0267(10) 0.0113(8) -0.0124(8) -0.0122(8) C4_2 0.0260(10) 0.0123(8) 0.0335(11) 0.0064(7) -0.0203(9) -0.0082(7) C5_2 0.0200(9) 0.0139(8) 0.0268(10) -0.0043(7) -0.0136(8) -0.0013(7) C6_2 0.0173(9) 0.0162(8) 0.0179(9) -0.0002(7) -0.0083(7) -0.0057(7) C1_3 0.0132(8) 0.0126(8) 0.0129(8) 0.0021(6) -0.0058(6) -0.0056(6) C2_3 0.0160(8) 0.0145(8) 0.0180(9) -0.0014(7) -0.0032(7) -0.0062(7) C3_3 0.0137(8) 0.0223(9) 0.0249(10) -0.0015(8) -0.0005(7) -0.0077(7) C4_3 0.0191(9) 0.0246(10) 0.0263(10) 0.0007(8) -0.0040(8) -0.0149(8) C5_3 0.0221(9) 0.0180(9) 0.0220(9) -0.0020(7) -0.0062(8) -0.0112(7) C6_3 0.0157(8) 0.0158(8) 0.0172(9) -0.0015(7) -0.0036(7) -0.0067(7) C1_4 0.0102(8) 0.0137(8) 0.0134(8) 0.0026(6) -0.0024(6) -0.0049(6) C2_4 0.0159(8) 0.0204(9) 0.0177(9) 0.0013(7) -0.0061(7) -0.0078(7) C3_4 0.0180(9) 0.0298(10) 0.0243(10) 0.0070(8) -0.0119(8) -0.0102(8) C4_4 0.0127(8) 0.0243(10) 0.0292(11) 0.0103(8) -0.0079(8) -0.0041(7) C5_4 0.0161(9) 0.0153(8) 0.0271(10) 0.0023(7) -0.0031(8) -0.0020(7) C6_4 0.0165(8) 0.0151(8) 0.0208(9) 0.0009(7) -0.0065(7) -0.0062(7) P1 0.01126(19) 0.01009(19) 0.0109(2) -0.00055(15) -0.00390(16) -0.00407(16) C1_5 0.0127(8) 0.0131(8) 0.0124(8) 0.0010(6) -0.0048(6) -0.0049(6) C2_5 0.0133(8) 0.0158(8) 0.0149(8) 0.0010(6) -0.0055(7) -0.0057(7) C3_5 0.0138(8) 0.0185(9) 0.0217(9) 0.0029(7) -0.0050(7) -0.0075(7) C4_5 0.0190(9) 0.0233(9) 0.0182(9) 0.0064(7) -0.0048(7) -0.0080(8) C5_5 0.0205(9) 0.0236(9) 0.0149(9) 0.0054(7) -0.0084(7) -0.0085(8) C6_5 0.0171(8) 0.0184(8) 0.0135(8) 0.0013(7) -0.0062(7) -0.0080(7) C1_6 0.0110(8) 0.0136(8) 0.0144(8) -0.0005(6) -0.0045(6) -0.0048(6) C2_6 0.0156(8) 0.0153(8) 0.0189(9) -0.0019(7) -0.0056(7) -0.0072(7) C3_6 0.0182(9) 0.0204(9) 0.0199(9) -0.0002(7) -0.0069(7) -0.0113(7) C4_6 0.0150(8) 0.0239(9) 0.0215(9) 0.0019(7) -0.0068(7) -0.0106(7) C5_6 0.0134(8) 0.0181(9) 0.0217(9) 0.0007(7) -0.0049(7) -0.0045(7) C6_6 0.0139(8) 0.0134(8) 0.0199(9) -0.0009(7) -0.0062(7) -0.0050(7) C1_7 0.0134(8) 0.0105(7) 0.0141(8) -0.0017(6) -0.0037(6) -0.0034(6) C2_7 0.0155(8) 0.0150(8) 0.0174(9) -0.0019(7) -0.0074(7) -0.0037(7) C3_7 0.0164(8) 0.0167(8) 0.0202(9) 0.0006(7) -0.0083(7) -0.0028(7) C4_7 0.0161(8) 0.0126(8) 0.0230(10) -0.0014(7) -0.0065(7) -0.0019(7) C5_7 0.0169(9) 0.0147(8) 0.0227(9) -0.0061(7) -0.0062(7) -0.0030(7) C6_7 0.0146(8) 0.0143(8) 0.0163(9) -0.0035(7) -0.0059(7) -0.0026(7) P2 0.0134(2) 0.01060(19) 0.0106(2) 0.00014(15) -0.00406(16) -0.00470(16) C1_8 0.0145(8) 0.0137(8) 0.0120(8) -0.0015(6) -0.0034(6) -0.0058(6) C2_8 0.0166(8) 0.0142(8) 0.0137(8) -0.0013(6) -0.0042(7) -0.0061(7) C3_8 0.0203(9) 0.0134(8) 0.0186(9) -0.0015(7) -0.0042(7) -0.0070(7) C4_8 0.0269(10) 0.0201(9) 0.0227(10) -0.0042(7) -0.0078(8) -0.0118(8) C5_8 0.0242(10) 0.0238(9) 0.0223(10) -0.0008(8) -0.0109(8) -0.0137(8) C6_8 0.0216(9) 0.0187(9) 0.0172(9) 0.0017(7) -0.0102(7) -0.0099(7) C1_9 0.0193(9) 0.0141(8) 0.0184(9) 0.0026(7) -0.0068(7) -0.0038(7) C2_9 0.0189(9) 0.0211(9) 0.0197(10) 0.0050(7) -0.0038(8) -0.0011(7) C3_9 0.0284(11) 0.0294(11) 0.0276(12) 0.0056(9) -0.0049(9) 0.0047(9) C4_9 0.0267(11) 0.0306(11) 0.0285(11) 0.0096(9) -0.0110(9) 0.0017(9) C5_9 0.0289(10) 0.0193(9) 0.0219(10) 0.0075(8) -0.0127(8) -0.0061(8) C6_9 0.0228(9) 0.0202(9) 0.0179(9) 0.0026(7) -0.0084(7) -0.0086(7) C1_10 0.0142(8) 0.0138(8) 0.0118(8) 0.0002(6) -0.0030(6) -0.0062(6) C2_10 0.0182(9) 0.0170(8) 0.0127(8) -0.0012(7) -0.0034(7) -0.0079(7) C3_10 0.0197(9) 0.0167(8) 0.0139(8) -0.0007(7) -0.0012(7) -0.0084(7) C4_10 0.0176(9) 0.0195(9) 0.0194(9) -0.0017(7) -0.0015(7) -0.0062(7) C5_10 0.0157(9) 0.0246(9) 0.0204(9) -0.0020(7) -0.0057(7) -0.0061(7) C6_10 0.0156(8) 0.0177(8) 0.0145(9) -0.0003(7) -0.0052(7) -0.0039(7) C1_11 0.0413(14) 0.0515(16) 0.0462(15) 0.0131(12) -0.0199(12) -0.0216(12) C2_11 0.0250(11) 0.0406(13) 0.0371(13) 0.0042(10) -0.0116(10) -0.0085(10) C3_11 0.0283(11) 0.0397(13) 0.0381(13) 0.0022(10) -0.0121(10) -0.0128(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 B1 1.9860(19) . ? Pt1 P1 2.3378(5) . ? Pt1 P2 2.3454(5) . ? Pt1 Cl1 2.5029(4) . ? B1 C2 1.622(2) . ? B1 C5 1.624(2) . ? C2 C3 1.353(2) . ? C2 C1_1 1.481(2) . ? C3 C1_2 1.485(2) . ? C3 C4 1.514(2) . ? C4 C5 1.359(2) . ? C4 C1_3 1.481(2) . ? C5 C1_4 1.488(2) . ? C1_1 C2_1 1.395(2) . ? C1_1 C6_1 1.401(2) . ? C2_1 C3_1 1.388(3) . ? C2_1 H2_1 0.9500 . ? C3_1 C4_1 1.388(3) . ? C3_1 H3_1 0.9500 . ? C4_1 C5_1 1.384(3) . ? C4_1 H4_1 0.9500 . ? C5_1 C6_1 1.392(3) . ? C5_1 H5_1 0.9500 . ? C6_1 H6_1 0.9500 . ? C1_2 C2_2 1.392(2) . ? C1_2 C6_2 1.399(2) . ? C2_2 C3_2 1.393(3) . ? C2_2 H2_2 0.9500 . ? C3_2 C4_2 1.383(3) . ? C3_2 H3_2 0.9500 . ? C4_2 C5_2 1.384(3) . ? C4_2 H4_2 0.9500 . ? C5_2 C6_2 1.390(3) . ? C5_2 H5_2 0.9500 . ? C6_2 H6_2 0.9500 . ? C1_3 C2_3 1.396(2) . ? C1_3 C6_3 1.400(2) . ? C2_3 C3_3 1.387(2) . ? C2_3 H2_3 0.9500 . ? C3_3 C4_3 1.390(3) . ? C3_3 H3_3 0.9500 . ? C4_3 C5_3 1.394(3) . ? C4_3 H4_3 0.9500 . ? C5_3 C6_3 1.389(2) . ? C5_3 H5_3 0.9500 . ? C6_3 H6_3 0.9500 . ? C1_4 C6_4 1.394(2) . ? C1_4 C2_4 1.399(2) . ? C2_4 C3_4 1.389(3) . ? C2_4 H2_4 0.9500 . ? C3_4 C4_4 1.392(3) . ? C3_4 H3_4 0.9500 . ? C4_4 C5_4 1.383(3) . ? C4_4 H4_4 0.9500 . ? C5_4 C6_4 1.388(3) . ? C5_4 H5_4 0.9500 . ? C6_4 H6_4 0.9500 . ? P1 C1_5 1.8594(17) . ? P1 C1_7 1.8595(17) . ? P1 C1_6 1.8644(17) . ? C1_5 C2_5 1.535(2) . ? C1_5 C6_5 1.539(2) . ? C1_5 H1_5 1.0000 . ? C2_5 C3_5 1.529(2) . ? C2_5 H2A_5 0.9900 . ? C2_5 H2B_5 0.9900 . ? C3_5 C4_5 1.525(3) . ? C3_5 H3A_5 0.9900 . ? C3_5 H3B_5 0.9900 . ? C4_5 C5_5 1.525(3) . ? C4_5 H4A_5 0.9900 . ? C4_5 H4B_5 0.9900 . ? C5_5 C6_5 1.536(2) . ? C5_5 H5A_5 0.9900 . ? C5_5 H5B_5 0.9900 . ? C6_5 H6A_5 0.9900 . ? C6_5 H6B_5 0.9900 . ? C1_6 C6_6 1.537(2) . ? C1_6 C2_6 1.538(2) . ? C1_6 H1_6 1.0000 . ? C2_6 C3_6 1.534(2) . ? C2_6 H2A_6 0.9900 . ? C2_6 H2B_6 0.9900 . ? C3_6 C4_6 1.523(3) . ? C3_6 H3A_6 0.9900 . ? C3_6 H3B_6 0.9900 . ? C4_6 C5_6 1.527(3) . ? C4_6 H4A_6 0.9900 . ? C4_6 H4B_6 0.9900 . ? C5_6 C6_6 1.532(2) . ? C5_6 H5A_6 0.9900 . ? C5_6 H5B_6 0.9900 . ? C6_6 H6A_6 0.9900 . ? C6_6 H6B_6 0.9900 . ? C1_7 C6_7 1.536(2) . ? C1_7 C2_7 1.539(2) . ? C1_7 H1_7 1.0000 . ? C2_7 C3_7 1.528(2) . ? C2_7 H2A_7 0.9900 . ? C2_7 H2B_7 0.9900 . ? C3_7 C4_7 1.525(3) . ? C3_7 H3A_7 0.9900 . ? C3_7 H3B_7 0.9900 . ? C4_7 C5_7 1.526(3) . ? C4_7 H4A_7 0.9900 . ? C4_7 H4B_7 0.9900 . ? C5_7 C6_7 1.533(2) . ? C5_7 H5A_7 0.9900 . ? C5_7 H5B_7 0.9900 . ? C6_7 H6A_7 0.9900 . ? C6_7 H6B_7 0.9900 . ? P2 C1_9 1.8538(18) . ? P2 C1_8 1.8571(17) . ? P2 C1_10 1.8605(17) . ? C1_8 C2_8 1.537(2) . ? C1_8 C6_8 1.540(2) . ? C1_8 H1_8 1.0000 . ? C2_8 C3_8 1.530(2) . ? C2_8 H2A_8 0.9900 . ? C2_8 H2B_8 0.9900 . ? C3_8 C4_8 1.528(3) . ? C3_8 H3A_8 0.9900 . ? C3_8 H3B_8 0.9900 . ? C4_8 C5_8 1.527(3) . ? C4_8 H4A_8 0.9900 . ? C4_8 H4B_8 0.9900 . ? C5_8 C6_8 1.538(2) . ? C5_8 H5A_8 0.9900 . ? C5_8 H5B_8 0.9900 . ? C6_8 H6A_8 0.9900 . ? C6_8 H6B_8 0.9900 . ? C1_9 C6_9 1.531(3) . ? C1_9 C2_9 1.532(3) . ? C1_9 H1_9 1.0000 . ? C2_9 C3_9 1.528(3) . ? C2_9 H2A_9 0.9900 . ? C2_9 H2B_9 0.9900 . ? C3_9 C4_9 1.515(3) . ? C3_9 H3A_9 0.9900 . ? C3_9 H3B_9 0.9900 . ? C4_9 C5_9 1.532(3) . ? C4_9 H4A_9 0.9900 . ? C4_9 H4B_9 0.9900 . ? C5_9 C6_9 1.538(3) . ? C5_9 H5A_9 0.9900 . ? C5_9 H5B_9 0.9900 . ? C6_9 H6A_9 0.9900 . ? C6_9 H6B_9 0.9900 . ? C1_10 C6_10 1.539(2) . ? C1_10 C2_10 1.539(2) . ? C1_10 H1_10 1.0000 . ? C2_10 C3_10 1.539(2) . ? C2_10 H2A_10 0.9900 . ? C2_10 H2B_10 0.9900 . ? C3_10 C4_10 1.525(3) . ? C3_10 H3A_10 0.9900 . ? C3_10 H3B_10 0.9900 . ? C4_10 C5_10 1.523(3) . ? C4_10 H4A_10 0.9900 . ? C4_10 H4B_10 0.9900 . ? C5_10 C6_10 1.528(2) . ? C5_10 H5A_10 0.9900 . ? C5_10 H5B_10 0.9900 . ? C6_10 H6A_10 0.9900 . ? C6_10 H6B_10 0.9900 . ? C1_11 C2_11 1.523(3) . ? C1_11 H1A_11 0.9800 . ? C1_11 H1B_11 0.9800 . ? C1_11 H1C_11 0.9800 . ? C2_11 C3_11 1.519(3) . ? C2_11 H2A_11 0.9900 . ? C2_11 H2B_11 0.9900 . ? C3_11 C3_11 1.519(5) 2_666 ? C3_11 H3A_11 0.9900 . ? C3_11 H3B_11 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 94.59(6) . . ? B1 Pt1 P2 96.43(6) . . ? P1 Pt1 P2 168.496(15) . . ? B1 Pt1 Cl1 176.80(6) . . ? P1 Pt1 Cl1 84.800(15) . . ? P2 Pt1 Cl1 84.372(15) . . ? C2 B1 C5 101.31(13) . . ? C2 B1 Pt1 127.26(12) . . ? C5 B1 Pt1 131.37(13) . . ? C3 C2 C1_1 123.00(15) . . ? C3 C2 B1 107.70(14) . . ? C1_1 C2 B1 129.31(14) . . ? C2 C3 C1_2 125.74(15) . . ? C2 C3 C4 111.86(14) . . ? C1_2 C3 C4 122.39(14) . . ? C5 C4 C1_3 126.36(15) . . ? C5 C4 C3 111.26(14) . . ? C1_3 C4 C3 122.37(14) . . ? C4 C5 C1_4 123.58(15) . . ? C4 C5 B1 107.77(14) . . ? C1_4 C5 B1 128.61(14) . . ? C2_1 C1_1 C6_1 117.54(16) . . ? C2_1 C1_1 C2 120.75(15) . . ? C6_1 C1_1 C2 121.72(15) . . ? C3_1 C2_1 C1_1 121.68(17) . . ? C3_1 C2_1 H2_1 119.2 . . ? C1_1 C2_1 H2_1 119.2 . . ? C4_1 C3_1 C2_1 120.04(17) . . ? C4_1 C3_1 H3_1 120.0 . . ? C2_1 C3_1 H3_1 120.0 . . ? C5_1 C4_1 C3_1 119.28(17) . . ? C5_1 C4_1 H4_1 120.4 . . ? C3_1 C4_1 H4_1 120.4 . . ? C4_1 C5_1 C6_1 120.61(17) . . ? C4_1 C5_1 H5_1 119.7 . . ? C6_1 C5_1 H5_1 119.7 . . ? C5_1 C6_1 C1_1 120.82(17) . . ? C5_1 C6_1 H6_1 119.6 . . ? C1_1 C6_1 H6_1 119.6 . . ? C2_2 C1_2 C6_2 118.65(16) . . ? C2_2 C1_2 C3 121.22(15) . . ? C6_2 C1_2 C3 120.13(15) . . ? C1_2 C2_2 C3_2 120.70(17) . . ? C1_2 C2_2 H2_2 119.7 . . ? C3_2 C2_2 H2_2 119.7 . . ? C4_2 C3_2 C2_2 120.01(18) . . ? C4_2 C3_2 H3_2 120.0 . . ? C2_2 C3_2 H3_2 120.0 . . ? C3_2 C4_2 C5_2 119.93(17) . . ? C3_2 C4_2 H4_2 120.0 . . ? C5_2 C4_2 H4_2 120.0 . . ? C4_2 C5_2 C6_2 120.26(17) . . ? C4_2 C5_2 H5_2 119.9 . . ? C6_2 C5_2 H5_2 119.9 . . ? C5_2 C6_2 C1_2 120.43(17) . . ? C5_2 C6_2 H6_2 119.8 . . ? C1_2 C6_2 H6_2 119.8 . . ? C2_3 C1_3 C6_3 118.25(15) . . ? C2_3 C1_3 C4 120.08(15) . . ? C6_3 C1_3 C4 121.65(15) . . ? C3_3 C2_3 C1_3 121.25(16) . . ? C3_3 C2_3 H2_3 119.4 . . ? C1_3 C2_3 H2_3 119.4 . . ? C2_3 C3_3 C4_3 120.10(17) . . ? C2_3 C3_3 H3_3 120.0 . . ? C4_3 C3_3 H3_3 120.0 . . ? C3_3 C4_3 C5_3 119.34(16) . . ? C3_3 C4_3 H4_3 120.3 . . ? C5_3 C4_3 H4_3 120.3 . . ? C6_3 C5_3 C4_3 120.43(17) . . ? C6_3 C5_3 H5_3 119.8 . . ? C4_3 C5_3 H5_3 119.8 . . ? C5_3 C6_3 C1_3 120.60(17) . . ? C5_3 C6_3 H6_3 119.7 . . ? C1_3 C6_3 H6_3 119.7 . . ? C6_4 C1_4 C2_4 117.80(16) . . ? C6_4 C1_4 C5 120.31(15) . . ? C2_4 C1_4 C5 121.89(15) . . ? C3_4 C2_4 C1_4 120.89(17) . . ? C3_4 C2_4 H2_4 119.6 . . ? C1_4 C2_4 H2_4 119.6 . . ? C2_4 C3_4 C4_4 120.30(18) . . ? C2_4 C3_4 H3_4 119.9 . . ? C4_4 C3_4 H3_4 119.9 . . ? C5_4 C4_4 C3_4 119.45(17) . . ? C5_4 C4_4 H4_4 120.3 . . ? C3_4 C4_4 H4_4 120.3 . . ? C4_4 C5_4 C6_4 120.06(18) . . ? C4_4 C5_4 H5_4 120.0 . . ? C6_4 C5_4 H5_4 120.0 . . ? C5_4 C6_4 C1_4 121.48(17) . . ? C5_4 C6_4 H6_4 119.3 . . ? C1_4 C6_4 H6_4 119.3 . . ? C1_5 P1 C1_7 111.10(8) . . ? C1_5 P1 C1_6 106.17(8) . . ? C1_7 P1 C1_6 104.98(8) . . ? C1_5 P1 Pt1 117.97(5) . . ? C1_7 P1 Pt1 107.86(6) . . ? C1_6 P1 Pt1 107.94(6) . . ? C2_5 C1_5 C6_5 109.27(14) . . ? C2_5 C1_5 P1 113.13(11) . . ? C6_5 C1_5 P1 118.60(12) . . ? C2_5 C1_5 H1_5 104.8 . . ? C6_5 C1_5 H1_5 104.8 . . ? P1 C1_5 H1_5 104.8 . . ? C3_5 C2_5 C1_5 110.29(14) . . ? C3_5 C2_5 H2A_5 109.6 . . ? C1_5 C2_5 H2A_5 109.6 . . ? C3_5 C2_5 H2B_5 109.6 . . ? C1_5 C2_5 H2B_5 109.6 . . ? H2A_5 C2_5 H2B_5 108.1 . . ? C4_5 C3_5 C2_5 111.31(15) . . ? C4_5 C3_5 H3A_5 109.4 . . ? C2_5 C3_5 H3A_5 109.4 . . ? C4_5 C3_5 H3B_5 109.4 . . ? C2_5 C3_5 H3B_5 109.4 . . ? H3A_5 C3_5 H3B_5 108.0 . . ? C3_5 C4_5 C5_5 111.02(15) . . ? C3_5 C4_5 H4A_5 109.4 . . ? C5_5 C4_5 H4A_5 109.4 . . ? C3_5 C4_5 H4B_5 109.4 . . ? C5_5 C4_5 H4B_5 109.4 . . ? H4A_5 C4_5 H4B_5 108.0 . . ? C4_5 C5_5 C6_5 111.70(15) . . ? C4_5 C5_5 H5A_5 109.3 . . ? C6_5 C5_5 H5A_5 109.3 . . ? C4_5 C5_5 H5B_5 109.3 . . ? C6_5 C5_5 H5B_5 109.3 . . ? H5A_5 C5_5 H5B_5 107.9 . . ? C5_5 C6_5 C1_5 110.33(14) . . ? C5_5 C6_5 H6A_5 109.6 . . ? C1_5 C6_5 H6A_5 109.6 . . ? C5_5 C6_5 H6B_5 109.6 . . ? C1_5 C6_5 H6B_5 109.6 . . ? H6A_5 C6_5 H6B_5 108.1 . . ? C6_6 C1_6 C2_6 111.42(14) . . ? C6_6 C1_6 P1 111.71(11) . . ? C2_6 C1_6 P1 118.16(12) . . ? C6_6 C1_6 H1_6 104.7 . . ? C2_6 C1_6 H1_6 104.7 . . ? P1 C1_6 H1_6 104.7 . . ? C3_6 C2_6 C1_6 109.92(14) . . ? C3_6 C2_6 H2A_6 109.7 . . ? C1_6 C2_6 H2A_6 109.7 . . ? C3_6 C2_6 H2B_6 109.7 . . ? C1_6 C2_6 H2B_6 109.7 . . ? H2A_6 C2_6 H2B_6 108.2 . . ? C4_6 C3_6 C2_6 110.91(14) . . ? C4_6 C3_6 H3A_6 109.5 . . ? C2_6 C3_6 H3A_6 109.5 . . ? C4_6 C3_6 H3B_6 109.5 . . ? C2_6 C3_6 H3B_6 109.5 . . ? H3A_6 C3_6 H3B_6 108.0 . . ? C3_6 C4_6 C5_6 110.75(15) . . ? C3_6 C4_6 H4A_6 109.5 . . ? C5_6 C4_6 H4A_6 109.5 . . ? C3_6 C4_6 H4B_6 109.5 . . ? C5_6 C4_6 H4B_6 109.5 . . ? H4A_6 C4_6 H4B_6 108.1 . . ? C4_6 C5_6 C6_6 110.97(15) . . ? C4_6 C5_6 H5A_6 109.4 . . ? C6_6 C5_6 H5A_6 109.4 . . ? C4_6 C5_6 H5B_6 109.4 . . ? C6_6 C5_6 H5B_6 109.4 . . ? H5A_6 C5_6 H5B_6 108.0 . . ? C5_6 C6_6 C1_6 110.89(14) . . ? C5_6 C6_6 H6A_6 109.5 . . ? C1_6 C6_6 H6A_6 109.5 . . ? C5_6 C6_6 H6B_6 109.5 . . ? C1_6 C6_6 H6B_6 109.5 . . ? H6A_6 C6_6 H6B_6 108.0 . . ? C6_7 C1_7 C2_7 108.95(14) . . ? C6_7 C1_7 P1 117.54(12) . . ? C2_7 C1_7 P1 113.40(11) . . ? C6_7 C1_7 H1_7 105.3 . . ? C2_7 C1_7 H1_7 105.3 . . ? P1 C1_7 H1_7 105.3 . . ? C3_7 C2_7 C1_7 110.42(14) . . ? C3_7 C2_7 H2A_7 109.6 . . ? C1_7 C2_7 H2A_7 109.6 . . ? C3_7 C2_7 H2B_7 109.6 . . ? C1_7 C2_7 H2B_7 109.6 . . ? H2A_7 C2_7 H2B_7 108.1 . . ? C4_7 C3_7 C2_7 111.46(15) . . ? C4_7 C3_7 H3A_7 109.3 . . ? C2_7 C3_7 H3A_7 109.3 . . ? C4_7 C3_7 H3B_7 109.3 . . ? C2_7 C3_7 H3B_7 109.3 . . ? H3A_7 C3_7 H3B_7 108.0 . . ? C3_7 C4_7 C5_7 111.44(15) . . ? C3_7 C4_7 H4A_7 109.3 . . ? C5_7 C4_7 H4A_7 109.3 . . ? C3_7 C4_7 H4B_7 109.3 . . ? C5_7 C4_7 H4B_7 109.3 . . ? H4A_7 C4_7 H4B_7 108.0 . . ? C4_7 C5_7 C6_7 110.68(14) . . ? C4_7 C5_7 H5A_7 109.5 . . ? C6_7 C5_7 H5A_7 109.5 . . ? C4_7 C5_7 H5B_7 109.5 . . ? C6_7 C5_7 H5B_7 109.5 . . ? H5A_7 C5_7 H5B_7 108.1 . . ? C5_7 C6_7 C1_7 110.23(14) . . ? C5_7 C6_7 H6A_7 109.6 . . ? C1_7 C6_7 H6A_7 109.6 . . ? C5_7 C6_7 H6B_7 109.6 . . ? C1_7 C6_7 H6B_7 109.6 . . ? H6A_7 C6_7 H6B_7 108.1 . . ? C1_9 P2 C1_8 107.43(8) . . ? C1_9 P2 C1_10 105.25(8) . . ? C1_8 P2 C1_10 111.43(8) . . ? C1_9 P2 Pt1 106.20(6) . . ? C1_8 P2 Pt1 115.24(6) . . ? C1_10 P2 Pt1 110.61(6) . . ? C2_8 C1_8 C6_8 110.26(14) . . ? C2_8 C1_8 P2 111.66(11) . . ? C6_8 C1_8 P2 119.04(12) . . ? C2_8 C1_8 H1_8 104.8 . . ? C6_8 C1_8 H1_8 104.8 . . ? P2 C1_8 H1_8 104.8 . . ? C3_8 C2_8 C1_8 110.80(14) . . ? C3_8 C2_8 H2A_8 109.5 . . ? C1_8 C2_8 H2A_8 109.5 . . ? C3_8 C2_8 H2B_8 109.5 . . ? C1_8 C2_8 H2B_8 109.5 . . ? H2A_8 C2_8 H2B_8 108.1 . . ? C4_8 C3_8 C2_8 111.09(15) . . ? C4_8 C3_8 H3A_8 109.4 . . ? C2_8 C3_8 H3A_8 109.4 . . ? C4_8 C3_8 H3B_8 109.4 . . ? C2_8 C3_8 H3B_8 109.4 . . ? H3A_8 C3_8 H3B_8 108.0 . . ? C5_8 C4_8 C3_8 110.88(15) . . ? C5_8 C4_8 H4A_8 109.5 . . ? C3_8 C4_8 H4A_8 109.5 . . ? C5_8 C4_8 H4B_8 109.5 . . ? C3_8 C4_8 H4B_8 109.5 . . ? H4A_8 C4_8 H4B_8 108.1 . . ? C4_8 C5_8 C6_8 111.99(15) . . ? C4_8 C5_8 H5A_8 109.2 . . ? C6_8 C5_8 H5A_8 109.2 . . ? C4_8 C5_8 H5B_8 109.2 . . ? C6_8 C5_8 H5B_8 109.2 . . ? H5A_8 C5_8 H5B_8 107.9 . . ? C5_8 C6_8 C1_8 110.62(14) . . ? C5_8 C6_8 H6A_8 109.5 . . ? C1_8 C6_8 H6A_8 109.5 . . ? C5_8 C6_8 H6B_8 109.5 . . ? C1_8 C6_8 H6B_8 109.5 . . ? H6A_8 C6_8 H6B_8 108.1 . . ? C6_9 C1_9 C2_9 111.61(15) . . ? C6_9 C1_9 P2 119.87(13) . . ? C2_9 C1_9 P2 110.36(12) . . ? C6_9 C1_9 H1_9 104.5 . . ? C2_9 C1_9 H1_9 104.5 . . ? P2 C1_9 H1_9 104.5 . . ? C3_9 C2_9 C1_9 110.65(17) . . ? C3_9 C2_9 H2A_9 109.5 . . ? C1_9 C2_9 H2A_9 109.5 . . ? C3_9 C2_9 H2B_9 109.5 . . ? C1_9 C2_9 H2B_9 109.5 . . ? H2A_9 C2_9 H2B_9 108.1 . . ? C4_9 C3_9 C2_9 110.98(18) . . ? C4_9 C3_9 H3A_9 109.4 . . ? C2_9 C3_9 H3A_9 109.4 . . ? C4_9 C3_9 H3B_9 109.4 . . ? C2_9 C3_9 H3B_9 109.4 . . ? H3A_9 C3_9 H3B_9 108.0 . . ? C3_9 C4_9 C5_9 111.17(18) . . ? C3_9 C4_9 H4A_9 109.4 . . ? C5_9 C4_9 H4A_9 109.4 . . ? C3_9 C4_9 H4B_9 109.4 . . ? C5_9 C4_9 H4B_9 109.4 . . ? H4A_9 C4_9 H4B_9 108.0 . . ? C4_9 C5_9 C6_9 112.36(16) . . ? C4_9 C5_9 H5A_9 109.1 . . ? C6_9 C5_9 H5A_9 109.1 . . ? C4_9 C5_9 H5B_9 109.1 . . ? C6_9 C5_9 H5B_9 109.1 . . ? H5A_9 C5_9 H5B_9 107.9 . . ? C1_9 C6_9 C5_9 109.88(15) . . ? C1_9 C6_9 H6A_9 109.7 . . ? C5_9 C6_9 H6A_9 109.7 . . ? C1_9 C6_9 H6B_9 109.7 . . ? C5_9 C6_9 H6B_9 109.7 . . ? H6A_9 C6_9 H6B_9 108.2 . . ? C6_10 C1_10 C2_10 109.77(14) . . ? C6_10 C1_10 P2 111.77(12) . . ? C2_10 C1_10 P2 116.62(12) . . ? C6_10 C1_10 H1_10 106.0 . . ? C2_10 C1_10 H1_10 106.0 . . ? P2 C1_10 H1_10 106.0 . . ? C1_10 C2_10 C3_10 110.97(14) . . ? C1_10 C2_10 H2A_10 109.4 . . ? C3_10 C2_10 H2A_10 109.4 . . ? C1_10 C2_10 H2B_10 109.4 . . ? C3_10 C2_10 H2B_10 109.4 . . ? H2A_10 C2_10 H2B_10 108.0 . . ? C4_10 C3_10 C2_10 111.64(15) . . ? C4_10 C3_10 H3A_10 109.3 . . ? C2_10 C3_10 H3A_10 109.3 . . ? C4_10 C3_10 H3B_10 109.3 . . ? C2_10 C3_10 H3B_10 109.3 . . ? H3A_10 C3_10 H3B_10 108.0 . . ? C5_10 C4_10 C3_10 110.77(15) . . ? C5_10 C4_10 H4A_10 109.5 . . ? C3_10 C4_10 H4A_10 109.5 . . ? C5_10 C4_10 H4B_10 109.5 . . ? C3_10 C4_10 H4B_10 109.5 . . ? H4A_10 C4_10 H4B_10 108.1 . . ? C4_10 C5_10 C6_10 110.98(15) . . ? C4_10 C5_10 H5A_10 109.4 . . ? C6_10 C5_10 H5A_10 109.4 . . ? C4_10 C5_10 H5B_10 109.4 . . ? C6_10 C5_10 H5B_10 109.4 . . ? H5A_10 C5_10 H5B_10 108.0 . . ? C5_10 C6_10 C1_10 110.64(15) . . ? C5_10 C6_10 H6A_10 109.5 . . ? C1_10 C6_10 H6A_10 109.5 . . ? C5_10 C6_10 H6B_10 109.5 . . ? C1_10 C6_10 H6B_10 109.5 . . ? H6A_10 C6_10 H6B_10 108.1 . . ? C2_11 C1_11 H1A_11 109.5 . . ? C2_11 C1_11 H1B_11 109.5 . . ? H1A_11 C1_11 H1B_11 109.5 . . ? C2_11 C1_11 H1C_11 109.5 . . ? H1A_11 C1_11 H1C_11 109.5 . . ? H1B_11 C1_11 H1C_11 109.5 . . ? C3_11 C2_11 C1_11 112.7(2) . . ? C3_11 C2_11 H2A_11 109.0 . . ? C1_11 C2_11 H2A_11 109.0 . . ? C3_11 C2_11 H2B_11 109.0 . . ? C1_11 C2_11 H2B_11 109.0 . . ? H2A_11 C2_11 H2B_11 107.8 . . ? C3_11 C3_11 C2_11 113.6(3) 2_666 . ? C3_11 C3_11 H3A_11 108.8 2_666 . ? C2_11 C3_11 H3A_11 108.8 . . ? C3_11 C3_11 H3B_11 108.8 2_666 . ? C2_11 C3_11 H3B_11 108.8 . . ? H3A_11 C3_11 H3B_11 107.7 . . ? 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 C2 -76.40(15) . . . . ? P2 Pt1 B1 C2 106.89(14) . . . . ? P1 Pt1 B1 C5 107.04(16) . . . . ? P2 Pt1 B1 C5 -69.66(16) . . . . ? C5 B1 C2 C3 3.13(17) . . . . ? Pt1 B1 C2 C3 -174.24(13) . . . . ? C5 B1 C2 C1_1 -177.33(16) . . . . ? Pt1 B1 C2 C1_1 5.3(3) . . . . ? C1_1 C2 C3 C1_2 -3.4(3) . . . . ? B1 C2 C3 C1_2 176.21(15) . . . . ? C1_1 C2 C3 C4 177.63(15) . . . . ? B1 C2 C3 C4 -2.79(19) . . . . ? C2 C3 C4 C5 1.2(2) . . . . ? C1_2 C3 C4 C5 -177.83(15) . . . . ? C2 C3 C4 C1_3 -178.16(15) . . . . ? C1_2 C3 C4 C1_3 2.8(2) . . . . ? C1_3 C4 C5 C1_4 -1.6(3) . . . . ? C3 C4 C5 C1_4 179.04(15) . . . . ? C1_3 C4 C5 B1 -179.66(15) . . . . ? C3 C4 C5 B1 1.00(19) . . . . ? C2 B1 C5 C4 -2.42(17) . . . . ? Pt1 B1 C5 C4 174.79(14) . . . . ? C2 B1 C5 C1_4 179.67(16) . . . . ? Pt1 B1 C5 C1_4 -3.1(3) . . . . ? C3 C2 C1_1 C2_1 123.51(19) . . . . ? B1 C2 C1_1 C2_1 -56.0(2) . . . . ? C3 C2 C1_1 C6_1 -56.3(2) . . . . ? B1 C2 C1_1 C6_1 124.24(19) . . . . ? C6_1 C1_1 C2_1 C3_1 0.7(3) . . . . ? C2 C1_1 C2_1 C3_1 -179.13(16) . . . . ? C1_1 C2_1 C3_1 C4_1 -1.2(3) . . . . ? C2_1 C3_1 C4_1 C5_1 0.4(3) . . . . ? C3_1 C4_1 C5_1 C6_1 0.9(3) . . . . ? C4_1 C5_1 C6_1 C1_1 -1.5(3) . . . . ? C2_1 C1_1 C6_1 C5_1 0.7(3) . . . . ? C2 C1_1 C6_1 C5_1 -179.51(16) . . . . ? C2 C3 C1_2 C2_2 123.15(19) . . . . ? C4 C3 C1_2 C2_2 -57.9(2) . . . . ? C2 C3 C1_2 C6_2 -57.1(2) . . . . ? C4 C3 C1_2 C6_2 121.78(18) . . . . ? C6_2 C1_2 C2_2 C3_2 0.6(3) . . . . ? C3 C1_2 C2_2 C3_2 -179.64(16) . . . . ? C1_2 C2_2 C3_2 C4_2 -1.5(3) . . . . ? C2_2 C3_2 C4_2 C5_2 1.1(3) . . . . ? C3_2 C4_2 C5_2 C6_2 0.2(3) . . . . ? C4_2 C5_2 C6_2 C1_2 -1.1(3) . . . . ? C2_2 C1_2 C6_2 C5_2 0.7(3) . . . . ? C3 C1_2 C6_2 C5_2 -179.08(16) . . . . ? C5 C4 C1_3 C2_3 -49.5(3) . . . . ? C3 C4 C1_3 C2_3 129.72(17) . . . . ? C5 C4 C1_3 C6_3 128.66(19) . . . . ? C3 C4 C1_3 C6_3 -52.1(2) . . . . ? C6_3 C1_3 C2_3 C3_3 -0.3(3) . . . . ? C4 C1_3 C2_3 C3_3 177.93(17) . . . . ? C1_3 C2_3 C3_3 C4_3 -1.1(3) . . . . ? C2_3 C3_3 C4_3 C5_3 1.5(3) . . . . ? C3_3 C4_3 C5_3 C6_3 -0.3(3) . . . . ? C4_3 C5_3 C6_3 C1_3 -1.1(3) . . . . ? C2_3 C1_3 C6_3 C5_3 1.5(3) . . . . ? C4 C1_3 C6_3 C5_3 -176.79(16) . . . . ? C4 C5 C1_4 C6_4 130.42(18) . . . . ? B1 C5 C1_4 C6_4 -52.0(2) . . . . ? C4 C5 C1_4 C2_4 -50.4(2) . . . . ? B1 C5 C1_4 C2_4 127.26(19) . . . . ? C6_4 C1_4 C2_4 C3_4 1.2(3) . . . . ? C5 C1_4 C2_4 C3_4 -178.07(16) . . . . ? C1_4 C2_4 C3_4 C4_4 -0.5(3) . . . . ? C2_4 C3_4 C4_4 C5_4 -0.9(3) . . . . ? C3_4 C4_4 C5_4 C6_4 1.5(3) . . . . ? C4_4 C5_4 C6_4 C1_4 -0.9(3) . . . . ? C2_4 C1_4 C6_4 C5_4 -0.5(3) . . . . ? C5 C1_4 C6_4 C5_4 178.77(16) . . . . ? B1 Pt1 P1 C1_5 2.76(8) . . . . ? P2 Pt1 P1 C1_5 166.12(8) . . . . ? Cl1 Pt1 P1 C1_5 -174.09(6) . . . . ? B1 Pt1 P1 C1_7 -124.07(8) . . . . ? P2 Pt1 P1 C1_7 39.29(10) . . . . ? Cl1 Pt1 P1 C1_7 59.09(6) . . . . ? B1 Pt1 P1 C1_6 122.99(8) . . . . ? P2 Pt1 P1 C1_6 -73.65(9) . . . . ? Cl1 Pt1 P1 C1_6 -53.86(6) . . . . ? C1_7 P1 C1_5 C2_5 67.61(13) . . . . ? C1_6 P1 C1_5 C2_5 -178.78(12) . . . . ? Pt1 P1 C1_5 C2_5 -57.64(13) . . . . ? C1_7 P1 C1_5 C6_5 -62.30(15) . . . . ? C1_6 P1 C1_5 C6_5 51.30(15) . . . . ? Pt1 P1 C1_5 C6_5 172.44(11) . . . . ? C6_5 C1_5 C2_5 C3_5 -59.31(18) . . . . ? P1 C1_5 C2_5 C3_5 166.20(12) . . . . ? C1_5 C2_5 C3_5 C4_5 58.03(19) . . . . ? C2_5 C3_5 C4_5 C5_5 -55.1(2) . . . . ? C3_5 C4_5 C5_5 C6_5 54.3(2) . . . . ? C4_5 C5_5 C6_5 C1_5 -56.4(2) . . . . ? C2_5 C1_5 C6_5 C5_5 58.38(18) . . . . ? P1 C1_5 C6_5 C5_5 -169.96(12) . . . . ? C1_5 P1 C1_6 C6_6 43.52(14) . . . . ? C1_7 P1 C1_6 C6_6 161.28(12) . . . . ? Pt1 P1 C1_6 C6_6 -83.87(12) . . . . ? C1_5 P1 C1_6 C2_6 -87.71(14) . . . . ? C1_7 P1 C1_6 C2_6 30.05(15) . . . . ? Pt1 P1 C1_6 C2_6 144.90(12) . . . . ? C6_6 C1_6 C2_6 C3_6 55.99(19) . . . . ? P1 C1_6 C2_6 C3_6 -172.65(12) . . . . ? C1_6 C2_6 C3_6 C4_6 -57.39(19) . . . . ? C2_6 C3_6 C4_6 C5_6 58.2(2) . . . . ? C3_6 C4_6 C5_6 C6_6 -57.0(2) . . . . ? C4_6 C5_6 C6_6 C1_6 55.4(2) . . . . ? C2_6 C1_6 C6_6 C5_6 -55.29(19) . . . . ? P1 C1_6 C6_6 C5_6 170.14(12) . . . . ? C1_5 P1 C1_7 C6_7 36.55(15) . . . . ? C1_6 P1 C1_7 C6_7 -77.80(14) . . . . ? Pt1 P1 C1_7 C6_7 167.29(11) . . . . ? C1_5 P1 C1_7 C2_7 -92.12(13) . . . . ? C1_6 P1 C1_7 C2_7 153.53(12) . . . . ? Pt1 P1 C1_7 C2_7 38.62(13) . . . . ? C6_7 C1_7 C2_7 C3_7 59.07(18) . . . . ? P1 C1_7 C2_7 C3_7 -167.98(12) . . . . ? C1_7 C2_7 C3_7 C4_7 -56.68(19) . . . . ? C2_7 C3_7 C4_7 C5_7 54.5(2) . . . . ? C3_7 C4_7 C5_7 C6_7 -55.0(2) . . . . ? C4_7 C5_7 C6_7 C1_7 58.18(19) . . . . ? C2_7 C1_7 C6_7 C5_7 -59.95(18) . . . . ? P1 C1_7 C6_7 C5_7 169.31(12) . . . . ? B1 Pt1 P2 C1_9 123.98(8) . . . . ? P1 Pt1 P2 C1_9 -39.32(10) . . . . ? Cl1 Pt1 P2 C1_9 -59.13(6) . . . . ? B1 Pt1 P2 C1_8 5.18(8) . . . . ? P1 Pt1 P2 C1_8 -158.12(8) . . . . ? Cl1 Pt1 P2 C1_8 -177.93(6) . . . . ? B1 Pt1 P2 C1_10 -122.32(8) . . . . ? P1 Pt1 P2 C1_10 74.38(9) . . . . ? Cl1 Pt1 P2 C1_10 54.57(6) . . . . ? C1_9 P2 C1_8 C2_8 176.84(12) . . . . ? C1_10 P2 C1_8 C2_8 62.04(14) . . . . ? Pt1 P2 C1_8 C2_8 -65.04(12) . . . . ? C1_9 P2 C1_8 C6_8 46.55(15) . . . . ? C1_10 P2 C1_8 C6_8 -68.25(15) . . . . ? Pt1 P2 C1_8 C6_8 164.67(11) . . . . ? C6_8 C1_8 C2_8 C3_8 -57.48(18) . . . . ? P2 C1_8 C2_8 C3_8 167.83(12) . . . . ? C1_8 C2_8 C3_8 C4_8 57.54(19) . . . . ? C2_8 C3_8 C4_8 C5_8 -55.9(2) . . . . ? C3_8 C4_8 C5_8 C6_8 55.0(2) . . . . ? C4_8 C5_8 C6_8 C1_8 -55.3(2) . . . . ? C2_8 C1_8 C6_8 C5_8 56.00(19) . . . . ? P2 C1_8 C6_8 C5_8 -173.08(12) . . . . ? C1_8 P2 C1_9 C6_9 -77.64(16) . . . . ? C1_10 P2 C1_9 C6_9 41.21(16) . . . . ? Pt1 P2 C1_9 C6_9 158.54(13) . . . . ? C1_8 P2 C1_9 C2_9 54.13(15) . . . . ? C1_10 P2 C1_9 C2_9 172.99(13) . . . . ? Pt1 P2 C1_9 C2_9 -69.68(14) . . . . ? C6_9 C1_9 C2_9 C3_9 -57.2(2) . . . . ? P2 C1_9 C2_9 C3_9 166.84(15) . . . . ? C1_9 C2_9 C3_9 C4_9 57.0(3) . . . . ? C2_9 C3_9 C4_9 C5_9 -55.8(3) . . . . ? C3_9 C4_9 C5_9 C6_9 55.0(3) . . . . ? C2_9 C1_9 C6_9 C5_9 55.2(2) . . . . ? P2 C1_9 C6_9 C5_9 -173.53(13) . . . . ? C4_9 C5_9 C6_9 C1_9 -54.1(2) . . . . ? C1_9 P2 C1_10 C6_10 150.24(12) . . . . ? C1_8 P2 C1_10 C6_10 -93.62(13) . . . . ? Pt1 P2 C1_10 C6_10 35.94(13) . . . . ? C1_9 P2 C1_10 C2_10 -82.35(14) . . . . ? C1_8 P2 C1_10 C2_10 33.79(15) . . . . ? Pt1 P2 C1_10 C2_10 163.35(11) . . . . ? C6_10 C1_10 C2_10 C3_10 -56.03(19) . . . . ? P2 C1_10 C2_10 C3_10 175.58(12) . . . . ? C1_10 C2_10 C3_10 C4_10 55.31(19) . . . . ? C2_10 C3_10 C4_10 C5_10 -55.2(2) . . . . ? C3_10 C4_10 C5_10 C6_10 56.7(2) . . . . ? C4_10 C5_10 C6_10 C1_10 -58.5(2) . . . . ? C2_10 C1_10 C6_10 C5_10 57.75(19) . . . . ? P2 C1_10 C6_10 C5_10 -171.24(12) . . . . ? C1_11 C2_11 C3_11 C3_11 -179.5(2) . . . 2_666 ? _diffrn_measured_fraction_theta_max 0.921 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.616 _refine_diff_density_min -0.997 _refine_diff_density_rms 0.160 data_kr418 _database_code_depnum_ccdc_archive 'CCDC 749580' #TrackingRef 'Structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C64 H86 B P2 Pt, C32 H12 B F24, 3(C H2 Cl2)' _chemical_formula_sum 'C99 H104 B2 Cl6 F24 P2 Pt' _chemical_formula_weight 2241.17 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 13.1946(15) _cell_length_b 19.388(2) _cell_length_c 21.575(3) _cell_angle_alpha 80.879(2) _cell_angle_beta 77.509(2) _cell_angle_gamma 89.330(2) _cell_volume 5319.0(11) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9086 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 28.25 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.399 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2268 _exptl_absorpt_coefficient_mu 1.585 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6171 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_process_details 'Sadabs 2008/1 (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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26224 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 0.98 _diffrn_reflns_theta_max 28.33 _reflns_number_total 26224 _reflns_number_gt 22990 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2008.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.53A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.53A (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, 2008)' _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. ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.016 0.000 0.000 585 151 ' ' _platon_squeeze_details ; The crystalisation was done from mixture of CH2Cl2 and hexane. Some CH2Cl2 molecules could be localized and refined but the attempts to describe rest electron density in the huge void around origin of the cell as mixtrue of used solvent molecules fialed. ; _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^)+(0.0702P)^2^+10.9770P] 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 26224 _refine_ls_number_parameters 1223 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.1252 _refine_ls_wR_factor_gt 0.1187 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.138 _refine_ls_shift/su_max 0.004 _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 0.950583(6) 0.698860(5) 0.736051(4) 0.02077(2) Uani 1 1 d . . . B1_1 B 0.8867(2) 0.61005(15) 0.78297(13) 0.0226(6) Uani 1 1 d . . . C2_1 C 0.94007(19) 0.54946(14) 0.82201(11) 0.0236(5) Uani 1 1 d . . . C3_1 C 0.8664(2) 0.49865(14) 0.84472(12) 0.0261(6) Uani 1 1 d . . . C4_1 C 0.76451(19) 0.51966(15) 0.82597(12) 0.0259(6) Uani 1 1 d . . . C5_1 C 0.77094(18) 0.58379(14) 0.78938(11) 0.0227(5) Uani 1 1 d . . . C1_2 C 1.0478(2) 0.54809(14) 0.83244(13) 0.0284(6) Uani 1 1 d . . . C2_2 C 1.1318(2) 0.56748(16) 0.78138(16) 0.0345(7) Uani 1 1 d . . . H2_2 H 1.1204 0.5792 0.7390 0.041 Uiso 1 1 calc R . . C3_2 C 1.2321(2) 0.57002(19) 0.7913(2) 0.0480(9) Uani 1 1 d . . . H3_2 H 1.2886 0.5829 0.7558 0.058 Uiso 1 1 calc R . . C4_2 C 1.2501(3) 0.5540(2) 0.8522(2) 0.0591(10) Uani 1 1 d . . . H4_2 H 1.3186 0.5568 0.8589 0.071 Uiso 1 1 calc R . . C5_2 C 1.1689(3) 0.5339(2) 0.9032(2) 0.0597(10) Uani 1 1 d . . . H5_2 H 1.1818 0.5220 0.9452 0.072 Uiso 1 1 calc R . . C6_2 C 1.0667(3) 0.53070(18) 0.89426(16) 0.0422(8) Uani 1 1 d . . . H6_2 H 1.0109 0.5168 0.9300 0.051 Uiso 1 1 calc R . . C1_3 C 0.8774(2) 0.42796(16) 0.87898(14) 0.0342(6) Uani 1 1 d . . . C2_3 C 0.8147(3) 0.4034(2) 0.94009(16) 0.0491(9) Uani 1 1 d . . . H2_3 H 0.7689 0.4343 0.9618 0.059 Uiso 1 1 calc R . . C3_3 C 0.8195(3) 0.3348(2) 0.9687(2) 0.0721(11) Uani 1 1 d . . . H3_3 H 0.7786 0.3194 1.0106 0.087 Uiso 1 1 calc R . . C4_3 C 0.8821(3) 0.2888(2) 0.9376(3) 0.0884(13) Uani 1 1 d . . . H4_3 H 0.8827 0.2414 0.9572 0.106 Uiso 1 1 calc R . . C5_3 C 0.9451(3) 0.3112(2) 0.8774(3) 0.0714(12) Uani 1 1 d . . . H5_3 H 0.9888 0.2790 0.8560 0.086 Uiso 1 1 calc R . . C6_3 C 0.9444(3) 0.38146(17) 0.84799(18) 0.0449(8) Uani 1 1 d . . . H6_3 H 0.9890 0.3971 0.8074 0.054 Uiso 1 1 calc R . . C1_4 C 0.6706(2) 0.47398(17) 0.84977(13) 0.0323(7) Uani 1 1 d . . . C2_4 C 0.5815(3) 0.5003(2) 0.88465(17) 0.0484(9) Uani 1 1 d . . . H2_4 H 0.5805 0.5473 0.8921 0.058 Uiso 1 1 calc R . . C3_4 C 0.4935(3) 0.4569(3) 0.9086(2) 0.0727(15) Uani 1 1 d . . . H3_4 H 0.4324 0.4744 0.9327 0.087 Uiso 1 1 calc R . . C4_4 C 0.4947(3) 0.3890(3) 0.8977(2) 0.0716(13) Uani 1 1 d . . . H4_4 H 0.4346 0.3597 0.9145 0.086 Uiso 1 1 calc R . . C5_4 C 0.5814(3) 0.3633(2) 0.86299(18) 0.0536(9) Uani 1 1 d . . . H5_4 H 0.5811 0.3163 0.8554 0.064 Uiso 1 1 calc R . . C6_4 C 0.6704(2) 0.40506(17) 0.83856(14) 0.0375(7) Uani 1 1 d . . . H6_4 H 0.7307 0.3868 0.8144 0.045 Uiso 1 1 calc R . . C1_5 C 0.68648(18) 0.61860(14) 0.76214(11) 0.0229(5) Uani 1 1 d . . . C2_5 C 0.6272(2) 0.58256(15) 0.73025(13) 0.0284(6) Uani 1 1 d . . . H2_5 H 0.6410 0.5350 0.7267 0.034 Uiso 1 1 calc R . . C3_5 C 0.5490(2) 0.61548(17) 0.70389(14) 0.0356(7) Uani 1 1 d . . . H3_5 H 0.5105 0.5905 0.6818 0.043 Uiso 1 1 calc R . . C4_5 C 0.5267(2) 0.68456(18) 0.70948(16) 0.0388(7) Uani 1 1 d . . . H4_5 H 0.4723 0.7067 0.6919 0.047 Uiso 1 1 calc R . . C5_5 C 0.5841(2) 0.72120(17) 0.74102(16) 0.0371(7) Uani 1 1 d . . . H5_5 H 0.5693 0.7686 0.7449 0.044 Uiso 1 1 calc R . . C6_5 C 0.66333(19) 0.68837(15) 0.76682(13) 0.0287(6) Uani 1 1 d . . . H6_5 H 0.7025 0.7139 0.7881 0.034 Uiso 1 1 calc R . . P1 P 0.97967(4) 0.66429(3) 0.63518(3) 0.01938(12) Uani 1 1 d . . . C1_6 C 0.91844(18) 0.58111(12) 0.62940(11) 0.0208(5) Uani 1 1 d . . . H1_6 H 0.8441 0.5828 0.6521 0.025 Uiso 1 1 calc R . . C2_6 C 0.9637(2) 0.51718(13) 0.66505(11) 0.0238(5) Uani 1 1 d . . . H2A_6 H 1.0355 0.5101 0.6419 0.029 Uiso 1 1 calc R . . H2B_6 H 0.9661 0.5253 0.7089 0.029 Uiso 1 1 calc R . . C3_6 C 0.8967(2) 0.45194(14) 0.66938(12) 0.0274(6) Uani 1 1 d . . . H3A_6 H 0.8261 0.4580 0.6949 0.033 Uiso 1 1 calc R . . H3B_6 H 0.9272 0.4109 0.6916 0.033 Uiso 1 1 calc R . . C4_6 C 0.8894(2) 0.43896(13) 0.60229(12) 0.0270(6) Uani 1 1 d . . . H4A_6 H 0.9588 0.4271 0.5786 0.032 Uiso 1 1 calc R . . H4B_6 H 0.8415 0.3988 0.6064 0.032 Uiso 1 1 calc R . . C5_6 C 0.8504(2) 0.50335(13) 0.56440(12) 0.0256(5) Uani 1 1 d . . . H5A_6 H 0.7776 0.5115 0.5851 0.031 Uiso 1 1 calc R . . H5B_6 H 0.8515 0.4947 0.5202 0.031 Uiso 1 1 calc R . . C6_6 C 0.91708(19) 0.56861(13) 0.56107(11) 0.0235(5) Uani 1 1 d . . . H6A_6 H 0.8883 0.6097 0.5377 0.028 Uiso 1 1 calc R . . H6B_6 H 0.9888 0.5622 0.5374 0.028 Uiso 1 1 calc R . . C1_7 C 1.12008(18) 0.65997(13) 0.59869(12) 0.0238(5) Uani 1 1 d . . . H1_7 H 1.1401 0.6104 0.6099 0.029 Uiso 1 1 calc R . . C2_7 C 1.1473(2) 0.67742(15) 0.52472(12) 0.0283(6) Uani 1 1 d . . . H2A_7 H 1.1058 0.6468 0.5066 0.034 Uiso 1 1 calc R . . H2B_7 H 1.1295 0.7264 0.5112 0.034 Uiso 1 1 calc R . . C3_7 C 1.2630(2) 0.66734(16) 0.49854(15) 0.0343(7) Uani 1 1 d . . . H3A_7 H 1.2794 0.6175 0.5089 0.041 Uiso 1 1 calc R . . H3B_7 H 1.2792 0.6806 0.4512 0.041 Uiso 1 1 calc R . . C4_7 C 1.3297(2) 0.71176(16) 0.52748(15) 0.0336(7) Uani 1 1 d . . . H4A_7 H 1.4039 0.7026 0.5114 0.040 Uiso 1 1 calc R . . H4B_7 H 1.3181 0.7619 0.5137 0.040 Uiso 1 1 calc R . . C5_7 C 1.3034(2) 0.69538(16) 0.60046(15) 0.0332(7) Uani 1 1 d . . . H5A_7 H 1.3451 0.7266 0.6179 0.040 Uiso 1 1 calc R . . H5B_7 H 1.3219 0.6466 0.6143 0.040 Uiso 1 1 calc R . . C6_7 C 1.18802(19) 0.70503(14) 0.62754(13) 0.0266(6) Uani 1 1 d . . . H6A_7 H 1.1710 0.7549 0.6175 0.032 Uiso 1 1 calc R . . H6B_7 H 1.1727 0.6916 0.6749 0.032 Uiso 1 1 calc R . . C1_8 C 0.92419(18) 0.73217(13) 0.58350(12) 0.0222(5) Uani 1 1 d . . . H1_8 H 0.9470 0.7241 0.5380 0.027 Uiso 1 1 calc R . . C2_8 C 0.9638(2) 0.80539(14) 0.58809(14) 0.0279(6) Uani 1 1 d . . . H2A_8 H 0.9457 0.8131 0.6334 0.033 Uiso 1 1 calc R . . H2B_8 H 1.0404 0.8081 0.5738 0.033 Uiso 1 1 calc R . . C3_8 C 0.9161(2) 0.86233(15) 0.54647(17) 0.0372(7) Uani 1 1 d . . . H3A_8 H 0.9398 0.9087 0.5522 0.045 Uiso 1 1 calc R . . H3B_8 H 0.9408 0.8576 0.5007 0.045 Uiso 1 1 calc R . . C4_8 C 0.7977(2) 0.85814(15) 0.56365(18) 0.0389(8) Uani 1 1 d . . . H4A_8 H 0.7697 0.8937 0.5339 0.047 Uiso 1 1 calc R . . H4B_8 H 0.7724 0.8682 0.6079 0.047 Uiso 1 1 calc R . . C5_8 C 0.7588(2) 0.78527(15) 0.55913(15) 0.0327(6) Uani 1 1 d . . . H5A_8 H 0.6821 0.7827 0.5726 0.039 Uiso 1 1 calc R . . H5B_8 H 0.7783 0.7772 0.5139 0.039 Uiso 1 1 calc R . . C6_8 C 0.80488(19) 0.72854(14) 0.60172(13) 0.0265(6) Uani 1 1 d . . . H6A_8 H 0.7801 0.6821 0.5969 0.032 Uiso 1 1 calc R . . H6B_8 H 0.7810 0.7344 0.6473 0.032 Uiso 1 1 calc R . . P2 P 0.93449(5) 0.75432(4) 0.82605(3) 0.02544(14) Uani 1 1 d . . . C1_9 C 1.06371(19) 0.79009(15) 0.82492(13) 0.0292(6) Uani 1 1 d . . . H1_9 H 1.0565 0.8206 0.8588 0.035 Uiso 1 1 calc R . . C2_9 C 1.1356(2) 0.72991(16) 0.84033(15) 0.0331(6) Uani 1 1 d . . . H2A_9 H 1.1082 0.7052 0.8846 0.040 Uiso 1 1 calc R . . H2B_9 H 1.1361 0.6961 0.8103 0.040 Uiso 1 1 calc R . . C3_9 C 1.2469(2) 0.75602(17) 0.83471(16) 0.0377(7) Uani 1 1 d . . . H3A_9 H 1.2478 0.7858 0.8679 0.045 Uiso 1 1 calc R . . H3B_9 H 1.2916 0.7156 0.8425 0.045 Uiso 1 1 calc R . . C4_9 C 1.2899(2) 0.79778(18) 0.76843(16) 0.0407(8) Uani 1 1 d . . . H4A_9 H 1.3610 0.8152 0.7663 0.049 Uiso 1 1 calc R . . H4B_9 H 1.2938 0.7672 0.7354 0.049 Uiso 1 1 calc R . . C5_9 C 1.2213(2) 0.85897(19) 0.75473(18) 0.0432(8) Uani 1 1 d . . . H5A_9 H 1.2491 0.8848 0.7110 0.052 Uiso 1 1 calc R . . H5B_9 H 1.2217 0.8913 0.7859 0.052 Uiso 1 1 calc R . . C6_9 C 1.1092(2) 0.83392(16) 0.75973(15) 0.0337(7) Uani 1 1 d . . . H6A_9 H 1.0653 0.8750 0.7529 0.040 Uiso 1 1 calc R . . H6B_9 H 1.1081 0.8058 0.7254 0.040 Uiso 1 1 calc R . . C1_10 C 0.8427(2) 0.82724(15) 0.82355(14) 0.0319(6) Uani 1 1 d . . . H1_10 H 0.7731 0.8070 0.8472 0.038 Uiso 1 1 calc R . . C2_10 C 0.8316(2) 0.85570(16) 0.75511(16) 0.0361(7) Uani 1 1 d . . . H2A_10 H 0.8990 0.8762 0.7296 0.043 Uiso 1 1 calc R . . H2B_10 H 0.8130 0.8168 0.7347 0.043 Uiso 1 1 calc R . . C3_10 C 0.7485(3) 0.91120(18) 0.7545(2) 0.0509(9) Uani 1 1 d . . . H3A_10 H 0.6796 0.8895 0.7757 0.061 Uiso 1 1 calc R . . H3B_10 H 0.7467 0.9307 0.7095 0.061 Uiso 1 1 calc R . . C4_10 C 0.7711(3) 0.97039(18) 0.7896(2) 0.0556(11) Uani 1 1 d . . . H4A_10 H 0.8364 0.9953 0.7656 0.067 Uiso 1 1 calc R . . H4B_10 H 0.7143 1.0043 0.7907 0.067 Uiso 1 1 calc R . . C5_10 C 0.7809(3) 0.94271(19) 0.8574(2) 0.0556(10) Uani 1 1 d . . . H5A_10 H 0.7135 0.9217 0.8826 0.067 Uiso 1 1 calc R . . H5B_10 H 0.7984 0.9818 0.8780 0.067 Uiso 1 1 calc R . . C6_10 C 0.8653(3) 0.88747(16) 0.85820(18) 0.0440(8) Uani 1 1 d . . . H6A_10 H 0.8678 0.8686 0.9032 0.053 Uiso 1 1 calc R . . H6B_10 H 0.9338 0.9094 0.8366 0.053 Uiso 1 1 calc R . . C1_11 C 0.8937(2) 0.69789(15) 0.90484(12) 0.0288(6) Uani 1 1 d . . . H1_11 H 0.9380 0.6558 0.9029 0.035 Uiso 1 1 calc R . . C2_11 C 0.9092(2) 0.72844(18) 0.96378(14) 0.0403(7) Uani 1 1 d . . . H2A_11 H 0.9819 0.7455 0.9567 0.048 Uiso 1 1 calc R . . H2B_11 H 0.8629 0.7684 0.9702 0.048 Uiso 1 1 calc R . . C3_11 C 0.8847(3) 0.6723(2) 1.02292(14) 0.0436(8) Uani 1 1 d . . . H3A_11 H 0.9346 0.6341 1.0174 0.052 Uiso 1 1 calc R . . H3B_11 H 0.8931 0.6924 1.0610 0.052 Uiso 1 1 calc R . . C4_11 C 0.7752(3) 0.6428(2) 1.03454(15) 0.0446(8) Uani 1 1 d . . . H4A_11 H 0.7248 0.6799 1.0444 0.053 Uiso 1 1 calc R . . H4B_11 H 0.7633 0.6049 1.0721 0.053 Uiso 1 1 calc R . . C5_11 C 0.7576(2) 0.61417(19) 0.97538(14) 0.0403(8) Uani 1 1 d . . . H5A_11 H 0.8030 0.5739 0.9681 0.048 Uiso 1 1 calc R . . H5B_11 H 0.6846 0.5978 0.9828 0.048 Uiso 1 1 calc R . . C6_11 C 0.7820(2) 0.67110(17) 0.91612(13) 0.0338(6) Uani 1 1 d . . . H6A_11 H 0.7718 0.6520 0.8779 0.041 Uiso 1 1 calc R . . H6B_11 H 0.7339 0.7102 0.9225 0.041 Uiso 1 1 calc R . . B2 B 0.3763(2) 0.16513(15) 0.64100(16) 0.0264(6) Uani 1 1 d . . . C1_12 C 0.40926(19) 0.24890(13) 0.62497(13) 0.0259(6) Uani 1 1 d . . . C2_12 C 0.38637(19) 0.29145(13) 0.57110(14) 0.0276(6) Uani 1 1 d . . . H2_12 H 0.3458 0.2723 0.5463 0.033 Uiso 1 1 calc R . . C3_12 C 0.4210(2) 0.36077(14) 0.55269(14) 0.0299(6) Uani 1 1 d . . . C4_12 C 0.4819(2) 0.39021(14) 0.58684(14) 0.0298(6) Uani 1 1 d . . . H4_12 H 0.5054 0.4375 0.5745 0.036 Uiso 1 1 calc R . . C5_12 C 0.5076(2) 0.34881(14) 0.63950(14) 0.0296(6) Uani 1 1 d . . . C6_12 C 0.4712(2) 0.27967(14) 0.65858(14) 0.0283(6) Uani 1 1 d . . . H6_12 H 0.4890 0.2529 0.6954 0.034 Uiso 1 1 calc R . . C7_12 C 0.3974(2) 0.40470(15) 0.49413(16) 0.0380(7) Uani 1 1 d . . . F1_12 F 0.32756(18) 0.37518(11) 0.46975(12) 0.0682(6) Uani 1 1 d . . . F2_12 F 0.36212(17) 0.46750(10) 0.50543(11) 0.0512(5) Uani 1 1 d . . . F3_12 F 0.48275(19) 0.41870(13) 0.44630(10) 0.0577(6) Uani 1 1 d . . . C8_12 C 0.5696(2) 0.37984(16) 0.67890(16) 0.0373(7) Uani 1 1 d . . . F4_12 F 0.62064(18) 0.43802(11) 0.64882(11) 0.0617(6) Uani 1 1 d . . . F5_12 F 0.50968(18) 0.39700(16) 0.73243(11) 0.0695(7) Uani 1 1 d . . . F6_12 F 0.64035(17) 0.33688(12) 0.69746(14) 0.0702(6) Uani 1 1 d . . . C1_13 C 0.37310(19) 0.13084(14) 0.71588(14) 0.0286(6) Uani 1 1 d . . . C2_13 C 0.40557(19) 0.06272(14) 0.73323(13) 0.0261(6) Uani 1 1 d . . . H2_13 H 0.4328 0.0359 0.7005 0.031 Uiso 1 1 calc R . . C3_13 C 0.3989(2) 0.03354(15) 0.79711(14) 0.0309(6) Uani 1 1 d . . . C4_13 C 0.3589(3) 0.07023(19) 0.84659(16) 0.0423(8) Uani 1 1 d . . . H4_13 H 0.3543 0.0501 0.8903 0.051 Uiso 1 1 calc R . . C5_13 C 0.3258(3) 0.13757(19) 0.83002(17) 0.0463(8) Uani 1 1 d . . . C6_13 C 0.3316(2) 0.16647(16) 0.76643(16) 0.0385(7) Uani 1 1 d . . . H6_13 H 0.3063 0.2122 0.7569 0.046 Uiso 1 1 calc R . . C7_13 C 0.4369(2) -0.03887(17) 0.81434(15) 0.0380(7) Uani 1 1 d . . . F1_13 F 0.47456(17) -0.06985(10) 0.76325(10) 0.0488(5) Uani 1 1 d . . . F2_13 F 0.51293(16) -0.03903(13) 0.84669(11) 0.0578(6) Uani 1 1 d . . . F3_13 F 0.36179(16) -0.08185(11) 0.85230(10) 0.0502(5) Uani 1 1 d . . . C8_13 C 0.2805(4) 0.1803(3) 0.8813(2) 0.0756(15) Uani 1 1 d . . . F4_13 F 0.2758(3) 0.1479(2) 0.94050(14) 0.1166(13) Uani 1 1 d . . . F5_13 F 0.1832(3) 0.1972(2) 0.88199(18) 0.1346(13) Uani 1 1 d . . . F6_13 F 0.3398(4) 0.23569(18) 0.87810(19) 0.1687(17) Uani 1 1 d . . . C1_14 C 0.25835(19) 0.15174(14) 0.63173(14) 0.0285(6) Uani 1 1 d . . . C2_14 C 0.2248(2) 0.08544(14) 0.62455(15) 0.0301(6) Uani 1 1 d . . . H2_14 H 0.2739 0.0493 0.6204 0.036 Uiso 1 1 calc R . . C3_14 C 0.1228(2) 0.07112(14) 0.62337(15) 0.0317(7) Uani 1 1 d . . . C4_14 C 0.0486(2) 0.12255(15) 0.62849(16) 0.0354(7) Uani 1 1 d . . . H4_14 H -0.0213 0.1128 0.6275 0.043 Uiso 1 1 calc R . . C5_14 C 0.0797(2) 0.18837(15) 0.63510(16) 0.0345(7) Uani 1 1 d . . . C6_14 C 0.1817(2) 0.20221(14) 0.63698(16) 0.0324(7) Uani 1 1 d . . . H6_14 H 0.2003 0.2479 0.6420 0.039 Uiso 1 1 calc R . . C7_14 C 0.0906(2) 0.00017(15) 0.61380(17) 0.0389(8) Uani 1 1 d . . . F1_14 F 0.15606(15) -0.04977(10) 0.62692(13) 0.0564(6) Uani 1 1 d . . . F2_14 F 0.0863(2) -0.00204(11) 0.55341(13) 0.0775(8) Uani 1 1 d . . . F3_14 F -0.00167(16) -0.02076(11) 0.64926(15) 0.0723(9) Uani 1 1 d . . . C8_14 C 0.0038(2) 0.24651(17) 0.63789(19) 0.0440(9) Uani 1 1 d . . . F4_14 F -0.08788(16) 0.22896(13) 0.62967(18) 0.0900(10) Uani 1 1 d . . . F5_14 F -0.01124(19) 0.27084(13) 0.69330(13) 0.0677(7) Uani 1 1 d . . . F6_14 F 0.03790(19) 0.30192(12) 0.59264(14) 0.0690(8) Uani 1 1 d . . . C1_15 C 0.46666(18) 0.13155(12) 0.59041(13) 0.0246(5) Uani 1 1 d . . . C2_15 C 0.45681(19) 0.12126(13) 0.52958(13) 0.0260(6) Uani 1 1 d . . . H2_15 H 0.3915 0.1288 0.5181 0.031 Uiso 1 1 calc R . . C3_15 C 0.53997(19) 0.10018(13) 0.48459(13) 0.0259(6) Uani 1 1 d . . . C4_15 C 0.63651(19) 0.08821(14) 0.49984(14) 0.0278(6) Uani 1 1 d . . . H4_15 H 0.6931 0.0736 0.4697 0.033 Uiso 1 1 calc R . . C5_15 C 0.64778(19) 0.09822(13) 0.56037(14) 0.0273(6) Uani 1 1 d . . . C6_15 C 0.56568(19) 0.11994(13) 0.60402(13) 0.0262(6) Uani 1 1 d . . . H6_15 H 0.5765 0.1273 0.6446 0.031 Uiso 1 1 calc R . . C7_15 C 0.5257(2) 0.09430(14) 0.41887(14) 0.0297(6) Uani 1 1 d . . . F1_15 F 0.43316(14) 0.06833(11) 0.41846(10) 0.0473(5) Uani 1 1 d . . . F2_15 F 0.53463(18) 0.15681(10) 0.38068(9) 0.0498(5) Uani 1 1 d . . . F3_15 F 0.59614(15) 0.05382(11) 0.38830(9) 0.0464(5) Uani 1 1 d . . . C8_15 C 0.75178(19) 0.08618(15) 0.57693(15) 0.0313(6) Uani 1 1 d . . . F4_15 F 0.82708(15) 0.12407(14) 0.53525(13) 0.0683(8) Uani 1 1 d . . . F5_15 F 0.78110(17) 0.02058(12) 0.57822(15) 0.0727(7) Uani 1 1 d . . . F6_15 F 0.75604(16) 0.10099(17) 0.63467(12) 0.0783(8) Uani 1 1 d . . . C1_16 C -0.26436(12) 0.18392(11) 0.75964(9) 0.0982(18) Uani 1 1 d GU . . H1A_16 H -0.2149 0.1389 0.7501 0.120 Uiso 1 1 d G . . H1B_16 H -0.2551 0.2214 0.7146 0.120 Uiso 1 1 d G . . Cl1_16 Cl -0.39492(12) 0.15607(11) 0.78726(11) 0.1064(6) Uani 1 1 d GU . . Cl2_16 Cl -0.22794(17) 0.22378(16) 0.81950(13) 0.1727(10) Uani 1 1 d GU . . C1_17 C 0.08713(17) 0.10149(12) 0.79793(15) 0.117(3) Uani 0.80 1 d PGU A 1 H1A_17 H 0.1169 0.1154 0.7456 0.120 Uiso 0.80 1 d PG A 1 H1B_17 H 0.1306 0.1328 0.8224 0.120 Uiso 0.80 1 d PG A 1 Cl1_17 Cl -0.04610(18) 0.11855(13) 0.81793(17) 0.1302(9) Uani 0.80 1 d PGU A 1 Cl2_17 Cl 0.1030(2) 0.01193(12) 0.8227(2) 0.1925(13) Uani 0.80 1 d PGU A 1 C1_20 C 0.0330(6) 0.0924(4) 0.7965(3) 0.150 Uiso 0.20 1 d PG B 2 H1A_20 H 0.0766 0.1378 0.7653 0.180 Uiso 0.20 1 d PG B 2 H1B_20 H -0.0389 0.0850 0.7798 0.180 Uiso 0.20 1 d PG B 2 Cl1_20 Cl 0.1084(9) 0.0172(5) 0.7927(4) 0.100 Uiso 0.20 1 d PG B 2 Cl2_20 Cl 0.0029(8) 0.1066(5) 0.8768(4) 0.100 Uiso 0.20 1 d PG B 2 C1_18 C 0.26908(12) 0.41428(8) 0.72131(8) 0.0655(13) Uani 0.688(2) 1 d PGU C 1 H1A_18 H 0.3412 0.3845 0.7182 0.100 Uiso 0.688(2) 1 d PG C 1 H1B_18 H 0.2504 0.4323 0.7684 0.100 Uiso 0.688(2) 1 d PG C 1 Cl1_18 Cl 0.28535(16) 0.48620(9) 0.65891(8) 0.0790(5) Uani 0.688(2) 1 d PGU C 1 Cl2_18 Cl 0.16708(15) 0.36119(10) 0.71333(12) 0.1056(6) Uani 0.688(2) 1 d PGU C 1 C1_19 C 0.2464(4) 0.4174(3) 0.7381(2) 0.0655(13) Uani 0.312(2) 1 d PGU C 2 H1A_19 H 0.2207 0.4610 0.7644 0.100 Uiso 0.312(2) 1 d PG C 2 H1B_19 H 0.3315 0.4216 0.7213 0.100 Uiso 0.312(2) 1 d PG C 2 Cl1_19 Cl 0.2107(6) 0.3371(3) 0.7887(3) 0.131(2) Uani 0.312(2) 1 d PGU C 2 Cl2_19 Cl 0.1868(5) 0.4209(3) 0.6723(2) 0.1085(16) Uani 0.312(2) 1 d PGU C 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 0.01397(4) 0.02380(4) 0.02593(4) -0.00929(3) -0.00344(3) -0.00031(3) B1_1 0.0190(11) 0.0286(13) 0.0217(11) -0.0094(10) -0.0040(9) 0.0021(10) C2_1 0.0197(10) 0.0298(12) 0.0232(10) -0.0068(9) -0.0068(8) 0.0002(9) C3_1 0.0249(11) 0.0324(13) 0.0221(10) -0.0044(9) -0.0074(9) -0.0016(10) C4_1 0.0212(10) 0.0353(13) 0.0214(10) -0.0052(9) -0.0043(8) -0.0007(10) C5_1 0.0147(9) 0.0321(12) 0.0221(10) -0.0069(9) -0.0035(8) -0.0011(9) C1_2 0.0222(10) 0.0273(12) 0.0399(12) -0.0085(10) -0.0135(9) 0.0010(9) C2_2 0.0213(11) 0.0334(14) 0.0506(15) -0.0096(12) -0.0099(11) 0.0029(10) C3_2 0.0223(13) 0.0433(17) 0.081(2) -0.0135(16) -0.0138(14) 0.0024(12) C4_2 0.0355(14) 0.053(2) 0.103(3) -0.0154(19) -0.0438(15) 0.0058(14) C5_2 0.0552(16) 0.062(2) 0.078(2) -0.0111(17) -0.0504(15) 0.0045(17) C6_2 0.0413(14) 0.0473(17) 0.0446(14) -0.0063(13) -0.0246(12) -0.0003(13) C1_3 0.0329(12) 0.0350(14) 0.0380(13) 0.0015(11) -0.0196(10) -0.0077(11) C2_3 0.0461(16) 0.058(2) 0.0419(15) 0.0141(14) -0.0220(13) -0.0188(15) C3_3 0.0663(19) 0.070(2) 0.079(2) 0.0390(18) -0.0482(17) -0.0382(18) C4_3 0.088(2) 0.045(2) 0.142(3) 0.038(2) -0.083(2) -0.0347(18) C5_3 0.073(2) 0.0321(17) 0.130(3) -0.0138(19) -0.067(2) 0.0025(16) C6_3 0.0441(15) 0.0340(15) 0.0664(18) -0.0106(13) -0.0315(14) 0.0010(13) C1_4 0.0229(11) 0.0451(16) 0.0255(11) 0.0073(11) -0.0069(9) -0.0087(11) C2_4 0.0281(14) 0.063(2) 0.0439(17) 0.0110(16) -0.0005(13) -0.0024(15) C3_4 0.0275(16) 0.094(3) 0.074(3) 0.029(2) 0.0084(17) -0.0062(19) C4_4 0.0333(16) 0.083(3) 0.083(3) 0.039(2) -0.0148(17) -0.0301(17) C5_4 0.0440(16) 0.058(2) 0.0552(18) 0.0187(16) -0.0213(14) -0.0237(15) C6_4 0.0340(13) 0.0442(16) 0.0331(13) 0.0081(12) -0.0140(11) -0.0160(12) C1_5 0.0150(9) 0.0319(12) 0.0214(10) -0.0048(9) -0.0026(8) -0.0023(9) C2_5 0.0212(11) 0.0349(13) 0.0303(11) -0.0064(10) -0.0069(9) -0.0028(10) C3_5 0.0218(11) 0.0486(16) 0.0401(13) -0.0090(12) -0.0129(10) -0.0030(11) C4_5 0.0216(11) 0.0510(18) 0.0458(15) -0.0067(13) -0.0122(11) 0.0068(12) C5_5 0.0255(12) 0.0371(15) 0.0509(16) -0.0123(12) -0.0097(11) 0.0079(11) C6_5 0.0176(10) 0.0353(13) 0.0354(12) -0.0113(10) -0.0062(9) 0.0014(10) P1 0.0135(2) 0.0216(3) 0.0238(2) -0.0069(2) -0.0035(2) -0.0006(2) C1_6 0.0167(9) 0.0221(10) 0.0229(10) -0.0062(8) -0.0011(8) -0.0021(8) C2_6 0.0259(11) 0.0249(11) 0.0215(10) -0.0069(9) -0.0048(9) 0.0000(9) C3_6 0.0327(12) 0.0230(11) 0.0263(11) -0.0045(9) -0.0053(10) -0.0008(10) C4_6 0.0313(12) 0.0223(11) 0.0286(11) -0.0070(9) -0.0067(10) -0.0013(10) C5_6 0.0264(11) 0.0249(11) 0.0281(11) -0.0092(9) -0.0080(9) -0.0018(9) C6_6 0.0239(11) 0.0232(11) 0.0230(10) -0.0046(9) -0.0037(9) -0.0019(9) C1_7 0.0165(10) 0.0257(11) 0.0285(11) -0.0065(9) -0.0019(8) -0.0016(9) C2_7 0.0212(11) 0.0342(13) 0.0284(11) -0.0080(10) -0.0003(9) -0.0062(10) C3_7 0.0214(12) 0.0382(14) 0.0390(14) -0.0115(11) 0.0073(11) -0.0033(11) C4_7 0.0168(11) 0.0320(13) 0.0476(15) -0.0050(12) 0.0015(11) -0.0032(10) C5_7 0.0169(10) 0.0368(14) 0.0445(14) -0.0036(12) -0.0060(10) -0.0022(10) C6_7 0.0173(10) 0.0309(12) 0.0332(12) -0.0079(10) -0.0069(9) -0.0019(9) C1_8 0.0158(9) 0.0205(10) 0.0313(11) -0.0038(9) -0.0074(8) -0.0021(8) C2_8 0.0208(10) 0.0236(11) 0.0407(13) -0.0034(10) -0.0107(10) -0.0034(9) C3_8 0.0283(12) 0.0213(12) 0.0631(18) 0.0024(12) -0.0184(12) -0.0046(10) C4_8 0.0269(12) 0.0246(13) 0.0672(19) -0.0021(13) -0.0183(12) 0.0021(11) C5_8 0.0221(11) 0.0280(13) 0.0495(15) -0.0018(11) -0.0139(11) -0.0016(10) C6_8 0.0178(10) 0.0240(11) 0.0380(12) -0.0052(10) -0.0063(9) -0.0017(9) P2 0.0154(2) 0.0322(3) 0.0315(3) -0.0161(2) -0.0033(2) -0.0003(2) C1_9 0.0184(10) 0.0367(13) 0.0360(12) -0.0180(10) -0.0049(9) -0.0026(10) C2_9 0.0209(11) 0.0383(14) 0.0435(14) -0.0135(11) -0.0090(10) -0.0010(10) C3_9 0.0214(11) 0.0428(15) 0.0542(16) -0.0176(13) -0.0126(11) 0.0014(11) C4_9 0.0185(11) 0.0524(17) 0.0527(16) -0.0165(14) -0.0050(11) -0.0005(12) C5_9 0.0203(12) 0.0506(18) 0.0572(18) -0.0037(15) -0.0082(12) -0.0073(12) C6_9 0.0194(11) 0.0399(14) 0.0428(14) -0.0103(12) -0.0056(10) -0.0038(11) C1_10 0.0169(10) 0.0332(13) 0.0478(14) -0.0201(11) -0.0022(10) 0.0021(10) C2_10 0.0239(12) 0.0321(13) 0.0558(16) -0.0179(12) -0.0089(11) 0.0066(11) C3_10 0.0376(15) 0.0390(16) 0.083(2) -0.0225(16) -0.0194(16) 0.0142(13) C4_10 0.0402(17) 0.0338(15) 0.096(3) -0.0283(17) -0.0083(18) 0.0103(14) C5_10 0.0395(17) 0.0467(16) 0.086(2) -0.0411(16) -0.0044(16) 0.0064(14) C6_10 0.0325(14) 0.0414(14) 0.0644(17) -0.0338(13) -0.0062(13) 0.0039(12) C1_11 0.0203(11) 0.0399(13) 0.0279(11) -0.0164(10) -0.0007(9) -0.0032(10) C2_11 0.0306(13) 0.0583(17) 0.0364(13) -0.0261(12) -0.0034(11) -0.0068(13) C3_11 0.0361(15) 0.069(2) 0.0284(12) -0.0197(13) -0.0044(11) -0.0048(15) C4_11 0.0369(15) 0.066(2) 0.0301(13) -0.0193(13) 0.0028(12) -0.0076(15) C5_11 0.0338(14) 0.0562(18) 0.0290(12) -0.0148(12) 0.0038(11) -0.0110(13) C6_11 0.0219(11) 0.0494(15) 0.0317(12) -0.0175(11) -0.0007(10) -0.0074(11) B2 0.0166(11) 0.0188(12) 0.0432(15) -0.0036(11) -0.0061(11) -0.0013(9) C1_12 0.0152(10) 0.0190(11) 0.0418(13) -0.0035(10) -0.0036(9) 0.0002(8) C2_12 0.0183(10) 0.0210(11) 0.0444(13) -0.0055(10) -0.0085(10) -0.0011(9) C3_12 0.0222(11) 0.0222(12) 0.0442(14) -0.0011(10) -0.0082(10) -0.0023(9) C4_12 0.0230(11) 0.0214(11) 0.0439(14) -0.0019(10) -0.0066(10) -0.0046(9) C5_12 0.0206(11) 0.0257(12) 0.0435(14) -0.0059(10) -0.0085(10) -0.0031(9) C6_12 0.0207(11) 0.0222(11) 0.0412(13) -0.0020(10) -0.0070(10) 0.0005(9) C7_12 0.0352(13) 0.0236(13) 0.0585(17) 0.0006(12) -0.0221(12) -0.0047(11) F1_12 0.0852(12) 0.0374(10) 0.0959(13) 0.0143(9) -0.0666(10) -0.0224(9) F2_12 0.0604(12) 0.0276(9) 0.0666(12) 0.0020(8) -0.0235(10) 0.0069(8) F3_12 0.0594(12) 0.0608(13) 0.0462(11) 0.0091(10) -0.0101(10) 0.0032(11) C8_12 0.0335(13) 0.0314(14) 0.0491(15) -0.0037(12) -0.0151(12) -0.0076(11) F4_12 0.0751(12) 0.0478(10) 0.0672(12) 0.0021(9) -0.0326(10) -0.0372(9) F5_12 0.0479(11) 0.1170(19) 0.0531(11) -0.0331(12) -0.0170(9) -0.0096(13) F6_12 0.0594(10) 0.0467(12) 0.1254(16) -0.0137(11) -0.0656(10) 0.0004(9) C1_13 0.0169(10) 0.0245(12) 0.0421(13) -0.0071(10) 0.0005(10) -0.0042(9) C2_13 0.0188(10) 0.0245(11) 0.0350(12) -0.0044(10) -0.0056(9) -0.0031(9) C3_13 0.0213(11) 0.0331(13) 0.0369(13) -0.0018(11) -0.0055(10) -0.0069(10) C4_13 0.0363(15) 0.0517(18) 0.0371(14) -0.0064(13) -0.0042(12) -0.0103(14) C5_13 0.0397(16) 0.0485(17) 0.0486(16) -0.0224(14) 0.0058(14) -0.0068(14) C6_13 0.0297(13) 0.0293(13) 0.0522(17) -0.0123(12) 0.0046(12) -0.0017(11) C7_13 0.0318(13) 0.0402(16) 0.0412(14) 0.0040(12) -0.0136(11) -0.0039(12) F1_13 0.0587(12) 0.0377(10) 0.0482(10) -0.0021(8) -0.0117(9) 0.0134(9) F2_13 0.0462(10) 0.0635(13) 0.0713(12) -0.0006(10) -0.0364(9) 0.0020(10) F3_13 0.0481(10) 0.0428(10) 0.0535(11) 0.0127(9) -0.0116(9) -0.0107(9) C8_13 0.090(3) 0.069(2) 0.062(2) -0.0342(19) 0.015(2) -0.004(2) F4_13 0.145(3) 0.138(3) 0.0611(15) -0.0518(16) 0.0151(18) 0.024(2) F5_13 0.126(2) 0.187(3) 0.108(2) -0.0869(19) -0.0190(19) 0.098(2) F6_13 0.218(4) 0.1209(19) 0.141(2) -0.1054(16) 0.082(2) -0.076(2) C1_14 0.0169(10) 0.0218(11) 0.0439(14) 0.0006(10) -0.0045(10) -0.0024(9) C2_14 0.0185(10) 0.0187(11) 0.0502(15) 0.0014(11) -0.0058(10) 0.0005(9) C3_14 0.0211(11) 0.0220(12) 0.0491(15) 0.0029(11) -0.0073(11) -0.0044(9) C4_14 0.0164(10) 0.0282(13) 0.0598(17) 0.0001(12) -0.0092(11) -0.0018(10) C5_14 0.0172(11) 0.0268(13) 0.0569(17) -0.0018(12) -0.0057(11) 0.0041(10) C6_14 0.0189(11) 0.0208(12) 0.0551(16) -0.0023(11) -0.0056(11) -0.0004(9) C7_14 0.0257(12) 0.0236(13) 0.0651(19) 0.0041(13) -0.0122(13) -0.0072(10) F1_14 0.0386(9) 0.0230(8) 0.1111(17) -0.0063(10) -0.0271(10) -0.0014(7) F2_14 0.1267(19) 0.0336(10) 0.0799(15) 0.0038(10) -0.0469(14) -0.0320(12) F3_14 0.0308(9) 0.0340(10) 0.138(2) -0.0150(12) 0.0136(12) -0.0174(8) C8_14 0.0210(12) 0.0344(15) 0.077(2) -0.0114(15) -0.0102(13) 0.0061(11) F4_14 0.0301(9) 0.0578(13) 0.198(3) -0.0393(16) -0.0463(13) 0.0183(9) F5_14 0.0550(12) 0.0632(13) 0.0824(16) -0.0201(12) -0.0048(12) 0.0316(11) F6_14 0.0579(13) 0.0410(11) 0.0979(18) 0.0091(12) -0.0101(13) 0.0231(10) C1_15 0.0165(10) 0.0150(10) 0.0407(13) -0.0001(9) -0.0060(9) -0.0025(8) C2_15 0.0175(10) 0.0176(10) 0.0421(13) 0.0004(10) -0.0080(9) -0.0023(8) C3_15 0.0205(10) 0.0177(10) 0.0388(13) -0.0020(9) -0.0065(9) -0.0022(9) C4_15 0.0169(10) 0.0221(11) 0.0423(13) -0.0028(10) -0.0036(10) -0.0019(9) C5_15 0.0165(10) 0.0213(11) 0.0446(13) -0.0026(10) -0.0094(9) -0.0022(9) C6_15 0.0193(10) 0.0198(11) 0.0387(13) -0.0005(10) -0.0076(9) -0.0033(9) C7_15 0.0244(11) 0.0225(12) 0.0418(13) -0.0028(10) -0.0078(10) -0.0011(10) F1_15 0.0310(8) 0.0638(12) 0.0506(10) -0.0135(9) -0.0127(7) -0.0137(8) F2_15 0.0777(13) 0.0287(9) 0.0437(9) 0.0036(7) -0.0213(9) -0.0071(9) F3_15 0.0436(9) 0.0513(10) 0.0509(10) -0.0223(8) -0.0152(8) 0.0184(8) C8_15 0.0149(10) 0.0317(13) 0.0478(15) -0.0071(11) -0.0071(10) -0.0003(10) F4_15 0.0217(8) 0.0805(16) 0.0921(16) 0.0239(13) -0.0158(10) -0.0144(9) F5_15 0.0486(10) 0.0414(11) 0.145(2) -0.0187(12) -0.0553(12) 0.0153(9) F6_15 0.0295(9) 0.151(2) 0.0707(13) -0.0496(14) -0.0253(9) 0.0241(12) C1_16 0.090(3) 0.099(3) 0.111(3) -0.025(3) -0.027(2) -0.008(3) Cl1_16 0.0805(8) 0.0997(11) 0.1388(13) -0.0093(10) -0.0298(9) -0.0125(8) Cl2_16 0.1478(16) 0.215(2) 0.1758(18) -0.0571(16) -0.0594(14) -0.0435(16) C1_17 0.119(4) 0.116(4) 0.110(4) -0.012(3) -0.020(3) 0.004(3) Cl1_17 0.1388(18) 0.0959(14) 0.160(2) -0.0157(14) -0.0443(16) 0.0011(14) Cl2_17 0.0754(12) 0.1089(15) 0.411(3) -0.093(2) -0.0539(19) -0.0026(12) C1_18 0.053(2) 0.067(2) 0.075(2) -0.0138(19) -0.0109(18) 0.0002(18) Cl1_18 0.0835(10) 0.0818(10) 0.0707(9) -0.0293(8) -0.0041(8) 0.0380(8) Cl2_18 0.0610(10) 0.1053(11) 0.1620(15) -0.0899(10) 0.0008(10) -0.0093(9) C1_19 0.053(2) 0.067(2) 0.075(2) -0.0138(19) -0.0109(18) 0.0002(18) Cl1_19 0.132(3) 0.129(3) 0.110(3) -0.005(3) 0.012(3) 0.031(3) Cl2_19 0.110(3) 0.109(3) 0.096(3) -0.004(2) -0.011(2) 0.048(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 B1_1 1.952(3) . ? Pt1 P1 2.3297(7) . ? Pt1 P2 2.3346(7) . ? B1_1 C2_1 1.584(4) . ? B1_1 C5_1 1.586(4) . ? C2_1 C3_1 1.349(4) . ? C2_1 C1_2 1.485(4) . ? C3_1 C1_3 1.472(4) . ? C3_1 C4_1 1.519(4) . ? C4_1 C5_1 1.356(4) . ? C4_1 C1_4 1.480(4) . ? C5_1 C1_5 1.477(3) . ? C1_2 C2_2 1.391(4) . ? C1_2 C6_2 1.398(4) . ? C2_2 C3_2 1.389(4) . ? C3_2 C4_2 1.371(6) . ? C4_2 C5_2 1.369(6) . ? C5_2 C6_2 1.406(5) . ? C1_3 C6_3 1.399(5) . ? C1_3 C2_3 1.410(4) . ? C2_3 C3_3 1.381(6) . ? C3_3 C4_3 1.364(7) . ? C4_3 C5_3 1.389(7) . ? C5_3 C6_3 1.410(5) . ? C1_4 C2_4 1.390(5) . ? C1_4 C6_4 1.395(5) . ? C2_4 C3_4 1.396(5) . ? C3_4 C4_4 1.373(7) . ? C4_4 C5_4 1.361(6) . ? C5_4 C6_4 1.390(4) . ? C1_5 C6_5 1.398(4) . ? C1_5 C2_5 1.404(4) . ? C2_5 C3_5 1.385(4) . ? C3_5 C4_5 1.386(5) . ? C4_5 C5_5 1.390(5) . ? C5_5 C6_5 1.390(4) . ? P1 C1_8 1.838(3) . ? P1 C1_6 1.846(2) . ? P1 C1_7 1.856(2) . ? C1_6 C6_6 1.535(3) . ? C1_6 C2_6 1.537(3) . ? C2_6 C3_6 1.531(4) . ? C3_6 C4_6 1.531(4) . ? C4_6 C5_6 1.529(4) . ? C5_6 C6_6 1.533(3) . ? C1_7 C2_7 1.541(4) . ? C1_7 C6_7 1.545(4) . ? C2_7 C3_7 1.530(4) . ? C3_7 C4_7 1.527(4) . ? C4_7 C5_7 1.519(4) . ? C5_7 C6_7 1.529(4) . ? C1_8 C6_8 1.538(3) . ? C1_8 C2_8 1.544(4) . ? C2_8 C3_8 1.528(4) . ? C3_8 C4_8 1.527(4) . ? C4_8 C5_8 1.533(4) . ? C5_8 C6_8 1.526(4) . ? P2 C1_9 1.842(3) . ? P2 C1_11 1.845(3) . ? P2 C1_10 1.852(3) . ? C1_9 C6_9 1.526(4) . ? C1_9 C2_9 1.536(4) . ? C2_9 C3_9 1.533(4) . ? C3_9 C4_9 1.522(5) . ? C4_9 C5_9 1.515(5) . ? C5_9 C6_9 1.538(4) . ? C1_10 C2_10 1.530(5) . ? C1_10 C6_10 1.547(4) . ? C2_10 C3_10 1.527(4) . ? C3_10 C4_10 1.537(6) . ? C4_10 C5_10 1.509(6) . ? C5_10 C6_10 1.537(5) . ? C1_11 C6_11 1.525(4) . ? C1_11 C2_11 1.538(4) . ? C2_11 C3_11 1.518(5) . ? C3_11 C4_11 1.516(5) . ? C4_11 C5_11 1.532(5) . ? C5_11 C6_11 1.530(4) . ? B2 C1_15 1.638(4) . ? B2 C1_13 1.639(4) . ? B2 C1_14 1.640(4) . ? B2 C1_12 1.649(4) . ? C1_12 C6_12 1.398(4) . ? C1_12 C2_12 1.402(4) . ? C2_12 C3_12 1.393(4) . ? C3_12 C4_12 1.383(4) . ? C3_12 C7_12 1.497(4) . ? C4_12 C5_12 1.386(4) . ? C5_12 C6_12 1.397(4) . ? C5_12 C8_12 1.493(4) . ? C7_12 F1_12 1.330(4) . ? C7_12 F2_12 1.338(4) . ? C7_12 F3_12 1.350(4) . ? C8_12 F4_12 1.320(3) . ? C8_12 F6_12 1.328(4) . ? C8_12 F5_12 1.338(4) . ? C1_13 C6_13 1.392(4) . ? C1_13 C2_13 1.403(4) . ? C2_13 C3_13 1.389(4) . ? C3_13 C4_13 1.383(5) . ? C3_13 C7_13 1.503(4) . ? C4_13 C5_13 1.389(5) . ? C5_13 C6_13 1.384(5) . ? C5_13 C8_13 1.504(6) . ? C7_13 F1_13 1.337(4) . ? C7_13 F2_13 1.340(4) . ? C7_13 F3_13 1.341(3) . ? C8_13 F5_13 1.319(7) . ? C8_13 F6_13 1.319(6) . ? C8_13 F4_13 1.320(6) . ? C1_14 C6_14 1.399(4) . ? C1_14 C2_14 1.406(4) . ? C2_14 C3_14 1.384(4) . ? C3_14 C4_14 1.389(4) . ? C3_14 C7_14 1.502(4) . ? C4_14 C5_14 1.383(4) . ? C5_14 C6_14 1.386(4) . ? C5_14 C8_14 1.498(4) . ? C7_14 F3_14 1.320(3) . ? C7_14 F2_14 1.324(5) . ? C7_14 F1_14 1.328(4) . ? C8_14 F4_14 1.317(4) . ? C8_14 F5_14 1.328(5) . ? C8_14 F6_14 1.341(4) . ? C1_15 C2_15 1.392(4) . ? C1_15 C6_15 1.408(4) . ? C2_15 C3_15 1.403(4) . ? C3_15 C4_15 1.391(4) . ? C3_15 C7_15 1.492(4) . ? C4_15 C5_15 1.389(4) . ? C5_15 C6_15 1.383(4) . ? C5_15 C8_15 1.498(4) . ? C7_15 F1_15 1.328(3) . ? C7_15 F3_15 1.341(3) . ? C7_15 F2_15 1.344(3) . ? C8_15 F5_15 1.323(4) . ? C8_15 F4_15 1.325(3) . ? C8_15 F6_15 1.335(4) . ? C1_16 Cl2_16 1.7577 . ? C1_16 Cl1_16 1.7579 . ? C1_17 Cl1_17 1.7577 . ? C1_17 Cl2_17 1.7578 . ? C1_20 Cl1_20 1.7578 . ? C1_20 Cl2_20 1.7578 . ? C1_18 Cl2_18 1.7577 . ? C1_18 Cl1_18 1.7578 . ? C1_19 Cl1_19 1.7578 . ? C1_19 Cl2_19 1.7578 . ? 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_1 Pt1 P1 95.13(8) . . ? B1_1 Pt1 P2 95.93(8) . . ? P1 Pt1 P2 168.92(2) . . ? C2_1 B1_1 C5_1 106.1(2) . . ? C2_1 B1_1 Pt1 127.02(19) . . ? C5_1 B1_1 Pt1 126.92(19) . . ? C3_1 C2_1 C1_2 126.6(2) . . ? C3_1 C2_1 B1_1 105.4(2) . . ? C1_2 C2_1 B1_1 128.0(2) . . ? C2_1 C3_1 C1_3 128.0(2) . . ? C2_1 C3_1 C4_1 111.6(2) . . ? C1_3 C3_1 C4_1 120.1(2) . . ? C5_1 C4_1 C1_4 126.6(2) . . ? C5_1 C4_1 C3_1 112.4(2) . . ? C1_4 C4_1 C3_1 120.9(2) . . ? C4_1 C5_1 C1_5 125.8(2) . . ? C4_1 C5_1 B1_1 104.5(2) . . ? C1_5 C5_1 B1_1 129.6(2) . . ? C2_2 C1_2 C6_2 118.3(3) . . ? C2_2 C1_2 C2_1 120.8(3) . . ? C6_2 C1_2 C2_1 120.8(2) . . ? C3_2 C2_2 C1_2 121.1(3) . . ? C4_2 C3_2 C2_2 120.3(3) . . ? C5_2 C4_2 C3_2 119.8(3) . . ? C4_2 C5_2 C6_2 120.9(4) . . ? C1_2 C6_2 C5_2 119.6(3) . . ? C6_3 C1_3 C2_3 118.6(3) . . ? C6_3 C1_3 C3_1 119.5(3) . . ? C2_3 C1_3 C3_1 121.6(3) . . ? C3_3 C2_3 C1_3 120.6(4) . . ? C4_3 C3_3 C2_3 120.8(4) . . ? C3_3 C4_3 C5_3 120.2(4) . . ? C4_3 C5_3 C6_3 120.2(4) . . ? C1_3 C6_3 C5_3 119.5(3) . . ? C2_4 C1_4 C6_4 119.6(3) . . ? C2_4 C1_4 C4_1 119.1(3) . . ? C6_4 C1_4 C4_1 121.3(3) . . ? C1_4 C2_4 C3_4 119.3(4) . . ? C4_4 C3_4 C2_4 120.4(4) . . ? C5_4 C4_4 C3_4 120.5(3) . . ? C4_4 C5_4 C6_4 120.6(4) . . ? C5_4 C6_4 C1_4 119.6(3) . . ? C6_5 C1_5 C2_5 117.8(2) . . ? C6_5 C1_5 C5_1 121.3(2) . . ? C2_5 C1_5 C5_1 120.9(2) . . ? C3_5 C2_5 C1_5 120.9(3) . . ? C2_5 C3_5 C4_5 120.4(3) . . ? C3_5 C4_5 C5_5 119.7(3) . . ? C4_5 C5_5 C6_5 119.8(3) . . ? C5_5 C6_5 C1_5 121.3(3) . . ? C1_8 P1 C1_6 105.68(11) . . ? C1_8 P1 C1_7 107.60(11) . . ? C1_6 P1 C1_7 107.09(11) . . ? C1_8 P1 Pt1 106.17(8) . . ? C1_6 P1 Pt1 117.43(7) . . ? C1_7 P1 Pt1 112.30(9) . . ? C6_6 C1_6 C2_6 109.3(2) . . ? C6_6 C1_6 P1 115.76(16) . . ? C2_6 C1_6 P1 112.77(17) . . ? C3_6 C2_6 C1_6 110.1(2) . . ? C2_6 C3_6 C4_6 110.8(2) . . ? C5_6 C4_6 C3_6 111.1(2) . . ? C4_6 C5_6 C6_6 111.6(2) . . ? C5_6 C6_6 C1_6 109.67(19) . . ? C2_7 C1_7 C6_7 110.1(2) . . ? C2_7 C1_7 P1 114.35(18) . . ? C6_7 C1_7 P1 112.46(17) . . ? C3_7 C2_7 C1_7 110.8(2) . . ? C4_7 C3_7 C2_7 111.0(2) . . ? C5_7 C4_7 C3_7 111.1(2) . . ? C4_7 C5_7 C6_7 111.4(2) . . ? C5_7 C6_7 C1_7 110.9(2) . . ? C6_8 C1_8 C2_8 110.0(2) . . ? C6_8 C1_8 P1 110.94(16) . . ? C2_8 C1_8 P1 110.61(18) . . ? C3_8 C2_8 C1_8 111.0(2) . . ? C4_8 C3_8 C2_8 111.9(2) . . ? C3_8 C4_8 C5_8 110.4(2) . . ? C6_8 C5_8 C4_8 111.2(2) . . ? C5_8 C6_8 C1_8 111.0(2) . . ? C1_9 P2 C1_11 105.76(13) . . ? C1_9 P2 C1_10 108.62(13) . . ? C1_11 P2 C1_10 107.52(13) . . ? C1_9 P2 Pt1 107.35(9) . . ? C1_11 P2 Pt1 115.93(9) . . ? C1_10 P2 Pt1 111.34(10) . . ? C6_9 C1_9 C2_9 110.7(2) . . ? C6_9 C1_9 P2 110.59(19) . . ? C2_9 C1_9 P2 109.46(19) . . ? C3_9 C2_9 C1_9 111.9(2) . . ? C4_9 C3_9 C2_9 111.0(3) . . ? C5_9 C4_9 C3_9 110.5(3) . . ? C4_9 C5_9 C6_9 110.9(3) . . ? C1_9 C6_9 C5_9 112.1(3) . . ? C2_10 C1_10 C6_10 110.5(2) . . ? C2_10 C1_10 P2 112.42(19) . . ? C6_10 C1_10 P2 114.7(2) . . ? C3_10 C2_10 C1_10 111.7(3) . . ? C2_10 C3_10 C4_10 110.8(3) . . ? C5_10 C4_10 C3_10 111.5(3) . . ? C4_10 C5_10 C6_10 111.2(3) . . ? C5_10 C6_10 C1_10 110.6(3) . . ? C6_11 C1_11 C2_11 109.7(2) . . ? C6_11 C1_11 P2 111.80(19) . . ? C2_11 C1_11 P2 116.4(2) . . ? C3_11 C2_11 C1_11 109.4(3) . . ? C4_11 C3_11 C2_11 111.8(3) . . ? C3_11 C4_11 C5_11 110.8(2) . . ? C6_11 C5_11 C4_11 110.1(3) . . ? C1_11 C6_11 C5_11 110.2(2) . . ? C1_15 B2 C1_13 112.2(2) . . ? C1_15 B2 C1_14 113.7(2) . . ? C1_13 B2 C1_14 104.2(2) . . ? C1_15 B2 C1_12 102.38(19) . . ? C1_13 B2 C1_12 112.9(2) . . ? C1_14 B2 C1_12 111.7(2) . . ? C6_12 C1_12 C2_12 116.0(2) . . ? C6_12 C1_12 B2 122.9(2) . . ? C2_12 C1_12 B2 120.6(2) . . ? C3_12 C2_12 C1_12 122.3(3) . . ? C4_12 C3_12 C2_12 120.6(3) . . ? C4_12 C3_12 C7_12 118.0(2) . . ? C2_12 C3_12 C7_12 121.3(3) . . ? C3_12 C4_12 C5_12 118.2(2) . . ? C4_12 C5_12 C6_12 121.0(3) . . ? C4_12 C5_12 C8_12 119.5(2) . . ? C6_12 C5_12 C8_12 119.4(3) . . ? C5_12 C6_12 C1_12 121.7(3) . . ? F1_12 C7_12 F2_12 107.2(3) . . ? F1_12 C7_12 F3_12 106.6(3) . . ? F2_12 C7_12 F3_12 104.6(2) . . ? F1_12 C7_12 C3_12 113.3(2) . . ? F2_12 C7_12 C3_12 112.4(3) . . ? F3_12 C7_12 C3_12 112.1(3) . . ? F4_12 C8_12 F6_12 105.9(3) . . ? F4_12 C8_12 F5_12 105.2(3) . . ? F6_12 C8_12 F5_12 106.6(3) . . ? F4_12 C8_12 C5_12 113.7(3) . . ? F6_12 C8_12 C5_12 112.9(3) . . ? F5_12 C8_12 C5_12 111.9(2) . . ? C6_13 C1_13 C2_13 116.1(3) . . ? C6_13 C1_13 B2 121.4(2) . . ? C2_13 C1_13 B2 122.4(2) . . ? C3_13 C2_13 C1_13 121.6(3) . . ? C4_13 C3_13 C2_13 121.4(3) . . ? C4_13 C3_13 C7_13 118.0(3) . . ? C2_13 C3_13 C7_13 120.6(3) . . ? C3_13 C4_13 C5_13 117.5(3) . . ? C6_13 C5_13 C4_13 121.2(3) . . ? C6_13 C5_13 C8_13 118.4(3) . . ? C4_13 C5_13 C8_13 120.4(3) . . ? C5_13 C6_13 C1_13 122.2(3) . . ? F1_13 C7_13 F2_13 106.4(3) . . ? F1_13 C7_13 F3_13 106.2(3) . . ? F2_13 C7_13 F3_13 106.0(3) . . ? F1_13 C7_13 C3_13 113.5(3) . . ? F2_13 C7_13 C3_13 111.9(3) . . ? F3_13 C7_13 C3_13 112.3(2) . . ? F5_13 C8_13 F6_13 111.8(5) . . ? F5_13 C8_13 F4_13 102.9(4) . . ? F6_13 C8_13 F4_13 102.5(5) . . ? F5_13 C8_13 C5_13 113.4(4) . . ? F6_13 C8_13 C5_13 111.3(4) . . ? F4_13 C8_13 C5_13 114.1(4) . . ? C6_14 C1_14 C2_14 115.3(2) . . ? C6_14 C1_14 B2 123.1(2) . . ? C2_14 C1_14 B2 121.2(2) . . ? C3_14 C2_14 C1_14 122.2(2) . . ? C2_14 C3_14 C4_14 121.0(3) . . ? C2_14 C3_14 C7_14 120.6(3) . . ? C4_14 C3_14 C7_14 118.3(3) . . ? C5_14 C4_14 C3_14 118.0(3) . . ? C4_14 C5_14 C6_14 120.8(3) . . ? C4_14 C5_14 C8_14 120.1(3) . . ? C6_14 C5_14 C8_14 119.1(3) . . ? C5_14 C6_14 C1_14 122.7(3) . . ? F3_14 C7_14 F2_14 106.5(3) . . ? F3_14 C7_14 F1_14 106.6(2) . . ? F2_14 C7_14 F1_14 104.0(3) . . ? F3_14 C7_14 C3_14 112.8(3) . . ? F2_14 C7_14 C3_14 112.5(3) . . ? F1_14 C7_14 C3_14 113.7(3) . . ? F4_14 C8_14 F5_14 107.3(3) . . ? F4_14 C8_14 F6_14 106.2(3) . . ? F5_14 C8_14 F6_14 105.0(3) . . ? F4_14 C8_14 C5_14 113.7(3) . . ? F5_14 C8_14 C5_14 112.2(3) . . ? F6_14 C8_14 C5_14 111.9(3) . . ? C2_15 C1_15 C6_15 115.9(2) . . ? C2_15 C1_15 B2 123.8(2) . . ? C6_15 C1_15 B2 119.8(2) . . ? C1_15 C2_15 C3_15 122.3(2) . . ? C4_15 C3_15 C2_15 120.5(3) . . ? C4_15 C3_15 C7_15 120.0(2) . . ? C2_15 C3_15 C7_15 119.4(2) . . ? C5_15 C4_15 C3_15 118.1(2) . . ? C6_15 C5_15 C4_15 121.0(2) . . ? C6_15 C5_15 C8_15 120.6(3) . . ? C4_15 C5_15 C8_15 118.4(2) . . ? C5_15 C6_15 C1_15 122.3(3) . . ? F1_15 C7_15 F3_15 106.4(2) . . ? F1_15 C7_15 F2_15 105.7(2) . . ? F3_15 C7_15 F2_15 105.9(2) . . ? F1_15 C7_15 C3_15 113.5(2) . . ? F3_15 C7_15 C3_15 112.9(2) . . ? F2_15 C7_15 C3_15 111.8(2) . . ? F5_15 C8_15 F4_15 105.6(2) . . ? F5_15 C8_15 F6_15 104.9(3) . . ? F4_15 C8_15 F6_15 106.0(3) . . ? F5_15 C8_15 C5_15 113.2(2) . . ? F4_15 C8_15 C5_15 112.7(2) . . ? F6_15 C8_15 C5_15 113.7(2) . . ? Cl2_16 C1_16 Cl1_16 107.9 . . ? Cl1_17 C1_17 Cl2_17 107.9 . . ? Cl1_20 C1_20 Cl2_20 107.9 . . ? Cl2_18 C1_18 Cl1_18 107.9 . . ? Cl1_19 C1_19 Cl2_19 107.9 . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.317 _refine_diff_density_min -2.575 _refine_diff_density_rms 0.115