# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Cameron Jones' 'Glen Deacon' 'Penny R. Drago' 'Peter Junk' 'Graeme J. Moxey' 'Andreas Stasch' 'William D. Woodul' _publ_contact_author_name 'Cameron Jones' _publ_contact_author_email CAMERON.JONES@SCI.MONASH.EDU.AU _publ_section_title ; Complexes of Four-Membered Group 13 Metal(I) N-Heterocyclic Carbene Analogues with Platinum(II) Fragments ; # Attachment 'cmpd5.CIF' data_compound5 _database_code_depnum_ccdc_archive 'CCDC 712761' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H124 F8 Ga2 N6 O Pt' _chemical_formula_weight 1792.48 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.134(2) _cell_length_b 32.031(6) _cell_length_c 22.847(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.28(3) _cell_angle_gamma 90.00 _cell_volume 8826(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3704 _exptl_absorpt_coefficient_mu 2.251 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.601 _exptl_absorpt_correction_T_max 0.806 _exptl_absorpt_process_details 'Sortav, Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25131 _diffrn_reflns_av_R_equivalents 0.0542 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14998 _reflns_number_gt 11557 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The largest residual electron density peak (1.966 e/ang.) found in the final difference map is located close to Pt(1). The reflection data were very weak at higher angles of the collection. As a result the data completeness to theta is lower than normally expected (96.4%). ; _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^)+(0.0345P)^2^+19.9476P] 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 14998 _refine_ls_number_parameters 991 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1146 _refine_ls_wR_factor_gt 0.1047 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.349544(17) 0.388038(7) 0.244490(9) 0.02129(7) Uani 1 1 d . . . Ga1 Ga 0.24304(5) 0.449851(18) 0.22827(3) 0.02091(14) Uani 1 1 d . . . F1 F 0.2305(3) 0.34850(12) 0.12485(16) 0.0494(10) Uani 1 1 d . . . O1 O 0.7504(6) 0.2406(3) 0.5793(3) 0.108(2) Uani 1 1 d . . . N1 N 0.2830(3) 0.50674(13) 0.20099(18) 0.0189(10) Uani 1 1 d . . . C1 C 0.1790(4) 0.52184(16) 0.2042(2) 0.0182(11) Uani 1 1 d . . . Ga2 Ga 0.29466(5) 0.367382(18) 0.33671(3) 0.02188(14) Uani 1 1 d . . . F2 F 0.2884(4) 0.34372(14) 0.01570(17) 0.0645(12) Uani 1 1 d . . . N2 N 0.1184(3) 0.49029(13) 0.22477(19) 0.0192(10) Uani 1 1 d . . . C2 C 0.3638(4) 0.51936(17) 0.1636(2) 0.0224(12) Uani 1 1 d . . . F3 F 0.5955(3) 0.43028(13) 0.06886(17) 0.0587(11) Uani 1 1 d . . . N3 N 0.1428(3) 0.56083(13) 0.18982(19) 0.0201(10) Uani 1 1 d . . . C3 C 0.3437(5) 0.51650(18) 0.1020(3) 0.0282(13) Uani 1 1 d . . . F4 F 0.5446(3) 0.43324(11) 0.18017(16) 0.0430(9) Uani 1 1 d . . . N4 N 0.2637(4) 0.37131(13) 0.42052(19) 0.0217(10) Uani 1 1 d . . . C4 C 0.4318(5) 0.52366(19) 0.0688(3) 0.0362(15) Uani 1 1 d . . . H4 H 0.4201 0.5218 0.0270 0.043 Uiso 1 1 calc R . . F5 F 0.5993(3) 0.39428(11) 0.30491(19) 0.0528(11) Uani 1 1 d . . . N5 N 0.2380(4) 0.31468(13) 0.36762(18) 0.0214(10) Uani 1 1 d . . . C5 C 0.5358(5) 0.5334(2) 0.0960(3) 0.0396(16) Uani 1 1 d . . . H5 H 0.5950 0.5381 0.0728 0.048 Uiso 1 1 calc R . . F6 F 0.7723(3) 0.34262(14) 0.3087(2) 0.0705(14) Uani 1 1 d . . . N6 N 0.1877(4) 0.31141(14) 0.4671(2) 0.0261(11) Uani 1 1 d . . . C6 C 0.5546(5) 0.5364(2) 0.1561(3) 0.0374(15) Uani 1 1 d . . . H6 H 0.6270 0.5429 0.1740 0.045 Uiso 1 1 calc R . . F7 F 0.5441(4) 0.23902(12) 0.2113(2) 0.0691(14) Uani 1 1 d . . . C7 C 0.4694(5) 0.53014(18) 0.1914(2) 0.0263(13) Uani 1 1 d . . . F8 F 0.3714(3) 0.29006(11) 0.20620(18) 0.0499(10) Uani 1 1 d . . . C8 C 0.2286(5) 0.50619(18) 0.0715(2) 0.0274(13) Uani 1 1 d . . . H8 H 0.1738 0.5188 0.0960 0.033 Uiso 1 1 calc R . . C9 C 0.2053(6) 0.5250(2) 0.0097(3) 0.0404(16) Uani 1 1 d . . . H9A H 0.2211 0.5550 0.0114 0.061 Uiso 1 1 calc R . . H9B H 0.1273 0.5206 -0.0051 0.061 Uiso 1 1 calc R . . H9C H 0.2527 0.5115 -0.0168 0.061 Uiso 1 1 calc R . . C10 C 0.2057(5) 0.45940(19) 0.0690(3) 0.0383(16) Uani 1 1 d . . . H10A H 0.2610 0.4455 0.0476 0.057 Uiso 1 1 calc R . . H10B H 0.1314 0.4544 0.0487 0.057 Uiso 1 1 calc R . . H10C H 0.2098 0.4482 0.1092 0.057 Uiso 1 1 calc R . . C11 C 0.4872(5) 0.53517(18) 0.2584(2) 0.0277(13) Uani 1 1 d . . . H11 H 0.4148 0.5438 0.2717 0.033 Uiso 1 1 calc R . . C12 C 0.5720(5) 0.5693(2) 0.2774(3) 0.0406(16) Uani 1 1 d . . . H12A H 0.6461 0.5600 0.2699 0.061 Uiso 1 1 calc R . . H12B H 0.5714 0.5749 0.3196 0.061 Uiso 1 1 calc R . . H12C H 0.5527 0.5948 0.2550 0.061 Uiso 1 1 calc R . . C13 C 0.5213(5) 0.4940(2) 0.2891(3) 0.0361(15) Uani 1 1 d . . . H13A H 0.4625 0.4733 0.2801 0.054 Uiso 1 1 calc R . . H13B H 0.5332 0.4985 0.3318 0.054 Uiso 1 1 calc R . . H13C H 0.5901 0.4839 0.2752 0.054 Uiso 1 1 calc R . . C14 C 0.0261(4) 0.49415(16) 0.2583(2) 0.0208(12) Uani 1 1 d . . . C15 C -0.0718(4) 0.47308(18) 0.2379(2) 0.0257(13) Uani 1 1 d . . . C16 C -0.1619(4) 0.47599(19) 0.2711(3) 0.0294(14) Uani 1 1 d . . . H16 H -0.2289 0.4619 0.2580 0.035 Uiso 1 1 calc R . . C17 C -0.1551(5) 0.4990(2) 0.3227(3) 0.0338(15) Uani 1 1 d . . . H17 H -0.2177 0.5012 0.3441 0.041 Uiso 1 1 calc R . . C18 C -0.0569(5) 0.51874(19) 0.3429(3) 0.0311(14) Uani 1 1 d . . . H18 H -0.0529 0.5344 0.3783 0.037 Uiso 1 1 calc R . . C19 C 0.0365(4) 0.51616(16) 0.3124(2) 0.0220(12) Uani 1 1 d . . . C20 C -0.0789(5) 0.4483(2) 0.1809(3) 0.0355(15) Uani 1 1 d . . . H20 H -0.0279 0.4619 0.1552 0.043 Uiso 1 1 calc R . . C21 C -0.1953(6) 0.4483(3) 0.1467(3) 0.057(2) Uani 1 1 d . . . H21A H -0.2459 0.4321 0.1684 0.086 Uiso 1 1 calc R . . H21B H -0.1919 0.4358 0.1078 0.086 Uiso 1 1 calc R . . H21C H -0.2223 0.4771 0.1421 0.086 Uiso 1 1 calc R . . C22 C -0.0396(7) 0.4046(2) 0.1909(4) 0.060(2) Uani 1 1 d . . . H22A H 0.0346 0.4048 0.2127 0.089 Uiso 1 1 calc R . . H22B H -0.0367 0.3908 0.1528 0.089 Uiso 1 1 calc R . . H22C H -0.0908 0.3895 0.2136 0.089 Uiso 1 1 calc R . . C23 C 0.1465(5) 0.53580(17) 0.3369(3) 0.0276(13) Uani 1 1 d . . . H23 H 0.1791 0.5492 0.3032 0.033 Uiso 1 1 calc R . . C24 C 0.2291(5) 0.50250(19) 0.3628(3) 0.0344(15) Uani 1 1 d . . . H24A H 0.3011 0.5156 0.3748 0.052 Uiso 1 1 calc R . . H24B H 0.2377 0.4811 0.3331 0.052 Uiso 1 1 calc R . . H24C H 0.2012 0.4896 0.3972 0.052 Uiso 1 1 calc R . . C25 C 0.1353(6) 0.5697(2) 0.3830(3) 0.0426(17) Uani 1 1 d . . . H25A H 0.0792 0.5901 0.3675 0.064 Uiso 1 1 calc R . . H25B H 0.2067 0.5839 0.3922 0.064 Uiso 1 1 calc R . . H25C H 0.1129 0.5570 0.4189 0.064 Uiso 1 1 calc R . . C26 C 0.2256(5) 0.59531(17) 0.1907(3) 0.0257(13) Uani 1 1 d . . . H26 H 0.2986 0.5821 0.2042 0.031 Uiso 1 1 calc R . . C27 C 0.2107(6) 0.6297(2) 0.2357(3) 0.0467(18) Uani 1 1 d . . . H27A H 0.1436 0.6463 0.2227 0.056 Uiso 1 1 calc R . . H27B H 0.2011 0.6170 0.2743 0.056 Uiso 1 1 calc R . . C28 C 0.3126(6) 0.6580(2) 0.2416(3) 0.055(2) Uani 1 1 d . . . H28A H 0.3024 0.6804 0.2704 0.066 Uiso 1 1 calc R . . H28B H 0.3787 0.6416 0.2568 0.066 Uiso 1 1 calc R . . C29 C 0.3318(6) 0.6774(2) 0.1832(3) 0.053(2) Uani 1 1 d . . . H29A H 0.4006 0.6943 0.1882 0.064 Uiso 1 1 calc R . . H29B H 0.2693 0.6963 0.1701 0.064 Uiso 1 1 calc R . . C30 C 0.3417(7) 0.6442(2) 0.1369(3) 0.056(2) Uani 1 1 d . . . H30A H 0.4099 0.6276 0.1475 0.068 Uiso 1 1 calc R . . H30B H 0.3479 0.6577 0.0984 0.068 Uiso 1 1 calc R . . C31 C 0.2405(6) 0.6152(2) 0.1317(3) 0.0458(18) Uani 1 1 d . . . H31A H 0.1732 0.6313 0.1176 0.055 Uiso 1 1 calc R . . H31B H 0.2502 0.5930 0.1025 0.055 Uiso 1 1 calc R . . C32 C 0.0213(4) 0.56744(17) 0.1729(2) 0.0256(13) Uani 1 1 d . . . H32 H -0.0138 0.5394 0.1765 0.031 Uiso 1 1 calc R . . C33 C -0.0095(5) 0.5808(2) 0.1086(3) 0.0424(17) Uani 1 1 d . . . H33A H 0.0155 0.6098 0.1030 0.051 Uiso 1 1 calc R . . H33B H 0.0278 0.5623 0.0822 0.051 Uiso 1 1 calc R . . C34 C -0.1348(6) 0.5779(2) 0.0937(3) 0.051(2) Uani 1 1 d . . . H34A H -0.1547 0.5879 0.0529 0.061 Uiso 1 1 calc R . . H34B H -0.1578 0.5483 0.0955 0.061 Uiso 1 1 calc R . . C35 C -0.1976(5) 0.60349(19) 0.1351(3) 0.0386(16) Uani 1 1 d . . . H35A H -0.2782 0.5983 0.1262 0.046 Uiso 1 1 calc R . . H35B H -0.1842 0.6336 0.1289 0.046 Uiso 1 1 calc R . . C36 C -0.1614(5) 0.5923(2) 0.1993(3) 0.0419(17) Uani 1 1 d . . . H36A H -0.1982 0.6112 0.2254 0.050 Uiso 1 1 calc R . . H36B H -0.1844 0.5634 0.2071 0.050 Uiso 1 1 calc R . . C37 C -0.0359(5) 0.59617(19) 0.2130(3) 0.0313(14) Uani 1 1 d . . . H37A H -0.0130 0.6254 0.2072 0.038 Uiso 1 1 calc R . . H37B H -0.0138 0.5886 0.2547 0.038 Uiso 1 1 calc R . . C38 C 0.2271(4) 0.33136(16) 0.4213(2) 0.0212(12) Uani 1 1 d . . . C39 C 0.2331(5) 0.40565(16) 0.4558(2) 0.0237(12) Uani 1 1 d . . . C40 C 0.3206(5) 0.42794(17) 0.4879(2) 0.0258(13) Uani 1 1 d . . . C41 C 0.2933(5) 0.46359(18) 0.5186(2) 0.0299(14) Uani 1 1 d . . . H41 H 0.3509 0.4795 0.5394 0.036 Uiso 1 1 calc R . . C42 C 0.1850(5) 0.47618(19) 0.5192(3) 0.0367(16) Uani 1 1 d . . . H42 H 0.1682 0.5001 0.5411 0.044 Uiso 1 1 calc R . . C43 C 0.0999(5) 0.45362(19) 0.4877(3) 0.0349(15) Uani 1 1 d . . . H43 H 0.0253 0.4626 0.4880 0.042 Uiso 1 1 calc R . . C44 C 0.1224(5) 0.41824(17) 0.4559(2) 0.0239(12) Uani 1 1 d . . . C45 C 0.4396(5) 0.4144(2) 0.4854(3) 0.0346(15) Uani 1 1 d . . . H45 H 0.4393 0.3837 0.4778 0.042 Uiso 1 1 calc R . . C46 C 0.4895(5) 0.4356(2) 0.4348(3) 0.0496(19) Uani 1 1 d . . . H46A H 0.4442 0.4293 0.3977 0.074 Uiso 1 1 calc R . . H46B H 0.5651 0.4253 0.4330 0.074 Uiso 1 1 calc R . . H46C H 0.4913 0.4659 0.4411 0.074 Uiso 1 1 calc R . . C47 C 0.5146(6) 0.4223(2) 0.5433(3) 0.054(2) Uani 1 1 d . . . H47A H 0.5227 0.4524 0.5500 0.081 Uiso 1 1 calc R . . H47B H 0.5877 0.4099 0.5406 0.081 Uiso 1 1 calc R . . H47C H 0.4811 0.4096 0.5761 0.081 Uiso 1 1 calc R . . C48 C 0.0294(5) 0.39427(18) 0.4194(2) 0.0281(13) Uani 1 1 d . . . H48 H 0.0465 0.3638 0.4240 0.034 Uiso 1 1 calc R . . C49 C 0.0241(5) 0.40464(19) 0.3537(3) 0.0352(15) Uani 1 1 d . . . H49A H 0.0061 0.4343 0.3477 0.053 Uiso 1 1 calc R . . H49B H -0.0332 0.3875 0.3317 0.053 Uiso 1 1 calc R . . H49C H 0.0961 0.3988 0.3398 0.053 Uiso 1 1 calc R . . C50 C -0.0864(5) 0.4015(2) 0.4395(3) 0.0409(16) Uani 1 1 d . . . H50A H -0.0825 0.3980 0.4823 0.061 Uiso 1 1 calc R . . H50B H -0.1388 0.3813 0.4201 0.061 Uiso 1 1 calc R . . H50C H -0.1113 0.4299 0.4289 0.061 Uiso 1 1 calc R . . C51 C 0.2616(5) 0.27220(16) 0.3541(2) 0.0242(12) Uani 1 1 d . . . C52 C 0.3586(5) 0.25244(17) 0.3802(3) 0.0295(14) Uani 1 1 d . . . C53 C 0.3838(5) 0.21285(19) 0.3604(3) 0.0378(16) Uani 1 1 d . . . H53 H 0.4488 0.1990 0.3774 0.045 Uiso 1 1 calc R . . C54 C 0.3151(6) 0.1933(2) 0.3159(3) 0.0426(17) Uani 1 1 d . . . H54 H 0.3340 0.1665 0.3023 0.051 Uiso 1 1 calc R . . C55 C 0.2201(5) 0.2127(2) 0.2918(3) 0.0386(16) Uani 1 1 d . . . H55 H 0.1730 0.1988 0.2620 0.046 Uiso 1 1 calc R . . C56 C 0.1908(5) 0.25240(18) 0.3101(3) 0.0311(14) Uani 1 1 d . . . C57 C 0.4383(5) 0.27315(19) 0.4283(3) 0.0324(14) Uani 1 1 d . . . H57 H 0.3934 0.2922 0.4511 0.039 Uiso 1 1 calc R . . C58 C 0.5248(6) 0.3003(2) 0.4009(3) 0.055(2) Uani 1 1 d . . . H58A H 0.5687 0.2827 0.3772 0.083 Uiso 1 1 calc R . . H58B H 0.5739 0.3137 0.4324 0.083 Uiso 1 1 calc R . . H58C H 0.4865 0.3218 0.3758 0.083 Uiso 1 1 calc R . . C59 C 0.4970(6) 0.2425(2) 0.4716(3) 0.056(2) Uani 1 1 d . . . H59A H 0.4434 0.2222 0.4837 0.084 Uiso 1 1 calc R . . H59B H 0.5309 0.2576 0.5063 0.084 Uiso 1 1 calc R . . H59C H 0.5548 0.2278 0.4529 0.084 Uiso 1 1 calc R . . C60 C 0.0861(5) 0.2733(2) 0.2812(3) 0.0351(15) Uani 1 1 d . . . H60 H 0.0631 0.2944 0.3097 0.042 Uiso 1 1 calc R . . C61 C 0.1094(6) 0.2970(2) 0.2258(3) 0.055(2) Uani 1 1 d . . . H61A H 0.1691 0.3172 0.2359 0.083 Uiso 1 1 calc R . . H61B H 0.0422 0.3117 0.2095 0.083 Uiso 1 1 calc R . . H61C H 0.1318 0.2772 0.1966 0.083 Uiso 1 1 calc R . . C62 C -0.0120(6) 0.2429(2) 0.2677(3) 0.059(2) Uani 1 1 d . . . H62A H 0.0049 0.2231 0.2372 0.089 Uiso 1 1 calc R . . H62B H -0.0789 0.2587 0.2537 0.089 Uiso 1 1 calc R . . H62C H -0.0243 0.2276 0.3036 0.089 Uiso 1 1 calc R . . C63 C 0.2238(5) 0.32600(18) 0.5288(2) 0.0299(14) Uani 1 1 d . . . H63 H 0.2769 0.3493 0.5240 0.036 Uiso 1 1 calc R . . C64 C 0.1350(6) 0.3451(2) 0.5625(3) 0.0477(18) Uani 1 1 d . . . H64A H 0.0851 0.3229 0.5744 0.057 Uiso 1 1 calc R . . H64B H 0.0901 0.3652 0.5371 0.057 Uiso 1 1 calc R . . C65 C 0.1916(8) 0.3672(3) 0.6169(3) 0.067(2) Uani 1 1 d . . . H65A H 0.2376 0.3904 0.6045 0.081 Uiso 1 1 calc R . . H65B H 0.1344 0.3793 0.6397 0.081 Uiso 1 1 calc R . . C66 C 0.2628(8) 0.3380(3) 0.6552(3) 0.067(3) Uani 1 1 d . . . H66A H 0.2154 0.3167 0.6715 0.081 Uiso 1 1 calc R . . H66B H 0.3017 0.3537 0.6887 0.081 Uiso 1 1 calc R . . C67 C 0.3477(7) 0.3163(3) 0.6218(3) 0.066(2) Uani 1 1 d . . . H67A H 0.3892 0.2956 0.6478 0.079 Uiso 1 1 calc R . . H67B H 0.4013 0.3370 0.6098 0.079 Uiso 1 1 calc R . . C68 C 0.2907(7) 0.2941(2) 0.5669(3) 0.060(2) Uani 1 1 d . . . H68A H 0.3472 0.2812 0.5445 0.072 Uiso 1 1 calc R . . H68B H 0.2413 0.2718 0.5788 0.072 Uiso 1 1 calc R . . C69 C 0.1077(5) 0.27563(17) 0.4537(3) 0.0295(14) Uani 1 1 d . . . H69 H 0.0951 0.2739 0.4098 0.035 Uiso 1 1 calc R . . C70 C -0.0061(6) 0.2838(2) 0.4740(4) 0.057(2) Uani 1 1 d . . . H70A H -0.0330 0.3118 0.4608 0.069 Uiso 1 1 calc R . . H70B H -0.0010 0.2829 0.5175 0.069 Uiso 1 1 calc R . . C71 C -0.0875(6) 0.2499(2) 0.4475(4) 0.061(2) Uani 1 1 d . . . H71A H -0.1613 0.2546 0.4610 0.074 Uiso 1 1 calc R . . H71B H -0.0956 0.2521 0.4040 0.074 Uiso 1 1 calc R . . C72 C -0.0478(6) 0.2073(2) 0.4652(4) 0.059(2) Uani 1 1 d . . . H72A H -0.0994 0.1862 0.4459 0.071 Uiso 1 1 calc R . . H72B H -0.0470 0.2040 0.5084 0.071 Uiso 1 1 calc R . . C73 C 0.0694(6) 0.1997(2) 0.4477(4) 0.060(2) Uani 1 1 d . . . H73A H 0.0955 0.1717 0.4616 0.072 Uiso 1 1 calc R . . H73B H 0.0672 0.2003 0.4043 0.072 Uiso 1 1 calc R . . C74 C 0.1492(6) 0.2326(2) 0.4744(4) 0.052(2) Uani 1 1 d . . . H74A H 0.2238 0.2277 0.4621 0.062 Uiso 1 1 calc R . . H74B H 0.1546 0.2311 0.5179 0.062 Uiso 1 1 calc R . . C75 C 0.3857(5) 0.39074(17) 0.1582(2) 0.0262(13) Uani 1 1 d . . . C76 C 0.3251(5) 0.36831(19) 0.1137(3) 0.0323(14) Uani 1 1 d . . . C77 C 0.3524(6) 0.3656(2) 0.0575(3) 0.0421(17) Uani 1 1 d . . . C78 C 0.4437(6) 0.3860(2) 0.0397(3) 0.0436(17) Uani 1 1 d . . . H78 H 0.4627 0.3843 0.0005 0.052 Uiso 1 1 calc R . . C79 C 0.5055(5) 0.4092(2) 0.0831(3) 0.0397(16) Uani 1 1 d . . . C80 C 0.4782(5) 0.41069(19) 0.1404(3) 0.0323(14) Uani 1 1 d . . . C81 C 0.4761(4) 0.34485(18) 0.2550(2) 0.0261(13) Uani 1 1 d . . . C82 C 0.5817(5) 0.35566(19) 0.2802(3) 0.0323(14) Uani 1 1 d . . . C83 C 0.6723(5) 0.3295(2) 0.2821(3) 0.0438(17) Uani 1 1 d . . . C84 C 0.6626(5) 0.2898(2) 0.2608(3) 0.0499(19) Uani 1 1 d . . . H84 H 0.7239 0.2712 0.2637 0.060 Uiso 1 1 calc R . . C85 C 0.5587(6) 0.2779(2) 0.2345(3) 0.0462(18) Uani 1 1 d . . . C86 C 0.4702(5) 0.30485(19) 0.2320(3) 0.0343(15) Uani 1 1 d . . . C87 C 0.7758(16) 0.2742(6) 0.6106(8) 0.188(7) Uani 1 1 d U . . H87A H 0.8533 0.2709 0.6285 0.225 Uiso 1 1 calc R . . H87B H 0.7287 0.2743 0.6434 0.225 Uiso 1 1 calc R . . C88 C 0.7673(13) 0.3131(5) 0.5850(7) 0.163(6) Uani 1 1 d U . . H88A H 0.7869 0.3113 0.5446 0.244 Uiso 1 1 calc R . . H88B H 0.8180 0.3324 0.6078 0.244 Uiso 1 1 calc R . . H88C H 0.6911 0.3233 0.5845 0.244 Uiso 1 1 calc R . . C89 C 0.7469(14) 0.2004(5) 0.6036(7) 0.163(6) Uani 1 1 d U . . H89A H 0.8191 0.1950 0.6270 0.196 Uiso 1 1 calc R . . H89B H 0.6895 0.2002 0.6312 0.196 Uiso 1 1 calc R . . C90 C 0.7255(13) 0.1677(5) 0.5646(7) 0.159(6) Uani 1 1 d U . . H90A H 0.6549 0.1726 0.5405 0.239 Uiso 1 1 calc R . . H90B H 0.7213 0.1416 0.5866 0.239 Uiso 1 1 calc R . . H90C H 0.7852 0.1657 0.5391 0.239 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 0.01804(12) 0.01957(12) 0.02755(12) 0.00113(10) 0.00836(8) 0.00203(9) Ga1 0.0171(3) 0.0201(3) 0.0266(3) 0.0023(3) 0.0069(2) 0.0018(2) F1 0.044(2) 0.056(3) 0.048(2) -0.005(2) 0.0050(18) -0.012(2) O1 0.111(6) 0.105(6) 0.109(6) 0.002(5) 0.013(5) -0.045(5) N1 0.015(2) 0.019(2) 0.024(2) 0.001(2) 0.0080(18) -0.0011(19) C1 0.019(3) 0.016(3) 0.019(3) -0.004(2) 0.002(2) 0.000(2) Ga2 0.0206(3) 0.0204(3) 0.0257(3) 0.0005(3) 0.0073(2) 0.0005(3) F2 0.079(3) 0.064(3) 0.049(2) -0.020(2) 0.000(2) -0.006(2) N2 0.013(2) 0.017(2) 0.028(2) 0.002(2) 0.0045(18) 0.0013(18) C2 0.018(3) 0.021(3) 0.030(3) 0.003(2) 0.008(2) 0.003(2) F3 0.054(3) 0.072(3) 0.057(3) 0.006(2) 0.034(2) -0.010(2) N3 0.013(2) 0.018(2) 0.029(2) 0.000(2) 0.0041(18) -0.0016(19) C3 0.023(3) 0.029(3) 0.034(3) 0.000(3) 0.009(2) -0.001(3) F4 0.038(2) 0.047(2) 0.048(2) -0.0017(19) 0.0213(17) -0.0154(18) N4 0.024(3) 0.015(2) 0.026(2) -0.001(2) 0.0042(19) -0.002(2) C4 0.030(4) 0.044(4) 0.038(3) 0.002(3) 0.016(3) 0.001(3) F5 0.037(2) 0.036(2) 0.083(3) -0.011(2) -0.004(2) 0.0020(17) N5 0.028(3) 0.015(2) 0.022(2) -0.003(2) 0.0053(19) -0.002(2) C5 0.034(4) 0.048(4) 0.042(4) 0.001(3) 0.028(3) -0.013(3) F6 0.021(2) 0.068(3) 0.119(4) -0.004(3) -0.009(2) 0.002(2) N6 0.028(3) 0.024(3) 0.028(3) -0.004(2) 0.010(2) -0.003(2) C6 0.022(3) 0.046(4) 0.047(4) -0.001(3) 0.012(3) -0.006(3) F7 0.059(3) 0.040(2) 0.104(4) -0.024(2) -0.006(3) 0.027(2) C7 0.023(3) 0.028(3) 0.030(3) 0.000(3) 0.012(2) 0.003(3) F8 0.038(2) 0.036(2) 0.073(3) -0.013(2) -0.011(2) 0.0049(18) C8 0.024(3) 0.033(3) 0.026(3) -0.003(3) 0.006(2) 0.002(3) C9 0.047(4) 0.042(4) 0.032(3) 0.004(3) 0.001(3) -0.002(3) C10 0.037(4) 0.034(4) 0.041(4) -0.002(3) -0.007(3) -0.006(3) C11 0.021(3) 0.032(3) 0.030(3) -0.004(3) 0.003(2) -0.003(3) C12 0.030(4) 0.047(4) 0.045(4) -0.009(3) 0.006(3) -0.014(3) C13 0.021(3) 0.054(4) 0.032(3) -0.003(3) -0.004(3) -0.006(3) C14 0.015(3) 0.021(3) 0.027(3) 0.004(2) 0.003(2) 0.005(2) C15 0.013(3) 0.032(3) 0.032(3) -0.001(3) 0.002(2) 0.000(2) C16 0.013(3) 0.039(4) 0.037(3) 0.008(3) 0.003(2) 0.001(3) C17 0.022(3) 0.045(4) 0.036(3) 0.001(3) 0.014(3) 0.006(3) C18 0.031(3) 0.035(4) 0.030(3) -0.001(3) 0.010(3) 0.005(3) C19 0.022(3) 0.021(3) 0.023(3) 0.004(2) 0.002(2) 0.002(2) C20 0.017(3) 0.050(4) 0.041(4) -0.014(3) 0.011(3) -0.013(3) C21 0.051(5) 0.070(5) 0.049(4) -0.006(4) -0.005(4) -0.008(4) C22 0.059(5) 0.057(5) 0.061(5) 0.002(4) -0.001(4) 0.004(4) C23 0.028(3) 0.023(3) 0.033(3) 0.001(3) 0.008(3) -0.004(3) C24 0.031(4) 0.036(4) 0.035(3) 0.008(3) 0.001(3) -0.004(3) C25 0.049(4) 0.032(4) 0.046(4) -0.017(3) 0.003(3) -0.003(3) C26 0.020(3) 0.020(3) 0.037(3) 0.004(3) 0.004(2) -0.002(2) C27 0.051(4) 0.033(4) 0.062(5) -0.012(3) 0.030(4) -0.023(3) C28 0.063(5) 0.045(4) 0.060(5) -0.018(4) 0.020(4) -0.029(4) C29 0.049(5) 0.033(4) 0.081(5) -0.003(4) 0.024(4) -0.019(3) C30 0.077(6) 0.042(4) 0.055(4) 0.004(4) 0.028(4) -0.032(4) C31 0.061(5) 0.037(4) 0.041(4) 0.005(3) 0.015(3) -0.020(4) C32 0.019(3) 0.021(3) 0.037(3) 0.002(3) 0.003(2) 0.002(2) C33 0.037(4) 0.055(4) 0.035(4) -0.001(3) 0.000(3) 0.022(3) C34 0.045(4) 0.043(4) 0.058(4) -0.010(4) -0.026(4) 0.016(3) C35 0.022(3) 0.030(4) 0.064(4) 0.011(3) 0.003(3) -0.001(3) C36 0.023(3) 0.047(4) 0.059(4) 0.019(4) 0.017(3) 0.016(3) C37 0.021(3) 0.039(4) 0.035(3) 0.002(3) 0.009(3) 0.008(3) C38 0.018(3) 0.022(3) 0.025(3) 0.005(2) 0.005(2) 0.002(2) C39 0.034(3) 0.016(3) 0.023(3) 0.004(2) 0.008(2) 0.001(2) C40 0.031(3) 0.022(3) 0.024(3) -0.001(3) 0.004(2) -0.006(3) C41 0.037(4) 0.025(3) 0.027(3) -0.005(3) 0.004(3) -0.006(3) C42 0.051(4) 0.026(3) 0.036(3) -0.015(3) 0.018(3) -0.003(3) C43 0.033(4) 0.035(4) 0.040(4) -0.002(3) 0.017(3) 0.001(3) C44 0.031(3) 0.021(3) 0.021(3) 0.001(2) 0.009(2) 0.003(2) C45 0.031(4) 0.033(4) 0.040(4) -0.002(3) 0.001(3) -0.008(3) C46 0.027(4) 0.058(5) 0.065(5) 0.000(4) 0.012(3) -0.011(3) C47 0.038(4) 0.064(5) 0.057(5) -0.007(4) -0.010(3) 0.004(4) C48 0.022(3) 0.027(3) 0.036(3) -0.004(3) 0.006(2) 0.002(3) C49 0.032(4) 0.033(3) 0.041(4) 0.006(3) 0.005(3) 0.001(3) C50 0.027(3) 0.041(4) 0.057(4) -0.011(3) 0.014(3) -0.004(3) C51 0.028(3) 0.017(3) 0.030(3) 0.001(2) 0.014(2) -0.004(2) C52 0.032(3) 0.021(3) 0.038(3) 0.005(3) 0.018(3) 0.000(3) C53 0.035(4) 0.028(3) 0.052(4) 0.001(3) 0.014(3) 0.007(3) C54 0.051(4) 0.025(3) 0.057(4) -0.009(3) 0.031(4) 0.001(3) C55 0.039(4) 0.037(4) 0.042(4) -0.016(3) 0.016(3) -0.007(3) C56 0.027(3) 0.030(3) 0.039(3) -0.006(3) 0.015(3) -0.002(3) C57 0.027(3) 0.030(3) 0.041(4) 0.004(3) 0.007(3) 0.006(3) C58 0.041(4) 0.067(5) 0.058(5) 0.004(4) 0.007(4) -0.007(4) C59 0.056(5) 0.056(5) 0.052(4) 0.009(4) -0.009(4) 0.015(4) C60 0.034(4) 0.037(4) 0.035(3) -0.008(3) 0.010(3) -0.007(3) C61 0.044(5) 0.064(5) 0.055(5) 0.011(4) -0.003(4) -0.001(4) C62 0.035(4) 0.070(5) 0.071(5) -0.017(5) 0.002(4) -0.022(4) C63 0.035(3) 0.027(3) 0.028(3) -0.003(3) 0.006(3) -0.002(3) C64 0.063(5) 0.050(4) 0.034(4) -0.003(3) 0.022(3) 0.001(4) C65 0.105(7) 0.063(5) 0.036(4) -0.021(4) 0.021(4) 0.003(5) C66 0.101(7) 0.071(6) 0.030(4) 0.000(4) 0.007(4) -0.024(5) C67 0.084(7) 0.065(6) 0.045(4) 0.008(4) -0.010(4) 0.001(5) C68 0.077(6) 0.058(5) 0.046(4) -0.001(4) 0.004(4) 0.013(4) C69 0.037(4) 0.021(3) 0.034(3) -0.002(3) 0.019(3) -0.010(3) C70 0.038(4) 0.035(4) 0.103(6) -0.014(4) 0.027(4) -0.010(3) C71 0.038(4) 0.047(5) 0.100(6) -0.011(5) 0.012(4) -0.018(4) C72 0.066(5) 0.034(4) 0.086(6) -0.017(4) 0.040(5) -0.029(4) C73 0.065(5) 0.026(4) 0.095(6) -0.006(4) 0.029(5) -0.005(4) C74 0.045(4) 0.033(4) 0.082(5) 0.005(4) 0.025(4) -0.008(3) C75 0.024(3) 0.020(3) 0.036(3) -0.007(3) 0.008(2) 0.008(2) C76 0.030(3) 0.032(3) 0.035(3) -0.001(3) 0.008(3) 0.005(3) C77 0.052(5) 0.037(4) 0.038(4) -0.009(3) 0.009(3) 0.004(3) C78 0.063(5) 0.036(4) 0.034(4) 0.002(3) 0.017(3) 0.019(4) C79 0.037(4) 0.040(4) 0.046(4) 0.008(3) 0.024(3) 0.003(3) C80 0.031(4) 0.032(4) 0.035(3) -0.001(3) 0.011(3) 0.004(3) C81 0.017(3) 0.031(3) 0.032(3) 0.008(3) 0.010(2) 0.008(2) C82 0.027(3) 0.027(3) 0.046(4) 0.004(3) 0.016(3) 0.002(3) C83 0.018(3) 0.045(4) 0.069(5) 0.004(4) 0.002(3) 0.000(3) C84 0.029(4) 0.042(4) 0.080(5) -0.004(4) 0.013(4) 0.023(3) C85 0.044(4) 0.030(4) 0.065(5) -0.009(4) 0.010(4) 0.010(3) C86 0.029(3) 0.027(3) 0.047(4) -0.004(3) 0.003(3) 0.005(3) C87 0.197(9) 0.186(8) 0.180(8) -0.004(5) 0.020(5) 0.003(5) C88 0.169(7) 0.154(7) 0.167(7) -0.009(5) 0.025(5) -0.005(5) C89 0.175(7) 0.162(7) 0.154(7) 0.007(5) 0.026(5) 0.005(5) C90 0.157(7) 0.152(7) 0.168(7) 0.009(5) 0.011(5) -0.012(5) _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 C81 2.061(5) . ? Pt1 C75 2.068(6) . ? Pt1 Ga1 2.3712(7) . ? Pt1 Ga2 2.3723(8) . ? Ga1 N2 1.986(4) . ? Ga1 N1 2.002(4) . ? F1 C76 1.359(7) . ? O1 C87 1.309(17) . ? O1 C89 1.405(15) . ? N1 C1 1.361(6) . ? N1 C2 1.428(6) . ? C1 N3 1.353(6) . ? C1 N2 1.363(6) . ? Ga2 N5 1.982(4) . ? Ga2 N4 1.995(4) . ? F2 C77 1.358(7) . ? N2 C14 1.431(6) . ? C2 C3 1.406(8) . ? C2 C7 1.409(8) . ? F3 C79 1.354(7) . ? N3 C26 1.491(7) . ? N3 C32 1.498(7) . ? C3 C4 1.397(8) . ? C3 C8 1.526(8) . ? F4 C80 1.355(7) . ? N4 C38 1.355(7) . ? N4 C39 1.436(7) . ? C4 C5 1.379(9) . ? F5 C82 1.367(7) . ? N5 C38 1.357(7) . ? N5 C51 1.431(7) . ? C5 C6 1.371(9) . ? F6 C83 1.363(7) . ? N6 C38 1.358(7) . ? N6 C63 1.504(7) . ? N6 C69 1.511(7) . ? C6 C7 1.394(8) . ? F7 C85 1.358(7) . ? C7 C11 1.531(8) . ? F8 C86 1.362(7) . ? C8 C10 1.524(8) . ? C8 C9 1.534(8) . ? C11 C13 1.529(8) . ? C11 C12 1.531(8) . ? C14 C15 1.401(7) . ? C14 C19 1.415(7) . ? C15 C16 1.399(8) . ? C15 C20 1.520(8) . ? C16 C17 1.384(8) . ? C17 C18 1.383(8) . ? C18 C19 1.397(8) . ? C19 C23 1.525(7) . ? C20 C22 1.486(9) . ? C20 C21 1.538(9) . ? C23 C25 1.530(8) . ? C23 C24 1.538(8) . ? C26 C31 1.518(8) . ? C26 C27 1.530(8) . ? C27 C28 1.528(9) . ? C28 C29 1.512(10) . ? C29 C30 1.515(10) . ? C30 C31 1.535(9) . ? C32 C37 1.520(8) . ? C32 C33 1.535(8) . ? C33 C34 1.524(9) . ? C34 C35 1.519(9) . ? C35 C36 1.527(9) . ? C36 C37 1.525(8) . ? C39 C44 1.402(8) . ? C39 C40 1.416(8) . ? C40 C41 1.399(8) . ? C40 C45 1.515(8) . ? C41 C42 1.376(8) . ? C42 C43 1.394(8) . ? C43 C44 1.390(8) . ? C44 C48 1.534(8) . ? C45 C46 1.522(9) . ? C45 C47 1.542(8) . ? C48 C49 1.532(8) . ? C48 C50 1.543(8) . ? C51 C56 1.401(8) . ? C51 C52 1.410(8) . ? C52 C53 1.392(8) . ? C52 C57 1.533(8) . ? C53 C54 1.390(9) . ? C54 C55 1.371(9) . ? C55 C56 1.395(8) . ? C56 C60 1.521(8) . ? C57 C59 1.516(8) . ? C57 C58 1.547(9) . ? C60 C61 1.528(9) . ? C60 C62 1.542(8) . ? C63 C68 1.518(9) . ? C63 C64 1.520(8) . ? C64 C65 1.529(10) . ? C65 C66 1.492(11) . ? C66 C67 1.517(11) . ? C67 C68 1.538(10) . ? C69 C74 1.523(8) . ? C69 C70 1.527(9) . ? C70 C71 1.545(9) . ? C71 C72 1.490(10) . ? C72 C73 1.537(10) . ? C73 C74 1.515(10) . ? C75 C76 1.389(8) . ? C75 C80 1.390(8) . ? C76 C77 1.363(9) . ? C77 C78 1.385(10) . ? C78 C79 1.392(9) . ? C79 C80 1.386(8) . ? C81 C86 1.383(8) . ? C81 C82 1.390(8) . ? C82 C83 1.379(8) . ? C83 C84 1.362(9) . ? C84 C85 1.390(9) . ? C85 C86 1.373(9) . ? C87 C88 1.375(18) . ? C89 C90 1.379(17) . ? 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 C81 Pt1 C75 84.6(2) . . ? C81 Pt1 Ga1 164.78(16) . . ? C75 Pt1 Ga1 89.14(15) . . ? C81 Pt1 Ga2 89.29(15) . . ? C75 Pt1 Ga2 165.44(15) . . ? Ga1 Pt1 Ga2 99.82(3) . . ? N2 Ga1 N1 66.62(17) . . ? N2 Ga1 Pt1 161.87(12) . . ? N1 Ga1 Pt1 131.47(12) . . ? C87 O1 C89 123.6(13) . . ? C1 N1 C2 129.3(4) . . ? C1 N1 Ga1 92.8(3) . . ? C2 N1 Ga1 130.5(3) . . ? N3 C1 N1 126.4(5) . . ? N3 C1 N2 126.5(5) . . ? N1 C1 N2 107.1(4) . . ? N5 Ga2 N4 66.59(17) . . ? N5 Ga2 Pt1 134.11(12) . . ? N4 Ga2 Pt1 159.30(13) . . ? C1 N2 C14 127.2(4) . . ? C1 N2 Ga1 93.4(3) . . ? C14 N2 Ga1 132.2(3) . . ? C3 C2 C7 121.2(5) . . ? C3 C2 N1 121.7(5) . . ? C7 C2 N1 116.7(5) . . ? C1 N3 C26 118.7(4) . . ? C1 N3 C32 118.5(4) . . ? C26 N3 C32 122.8(4) . . ? C4 C3 C2 118.3(5) . . ? C4 C3 C8 120.3(5) . . ? C2 C3 C8 121.4(5) . . ? C38 N4 C39 127.6(5) . . ? C38 N4 Ga2 92.8(3) . . ? C39 N4 Ga2 132.4(3) . . ? C5 C4 C3 120.6(6) . . ? C38 N5 C51 127.6(4) . . ? C38 N5 Ga2 93.4(3) . . ? C51 N5 Ga2 130.4(3) . . ? C6 C5 C4 120.8(6) . . ? C38 N6 C63 119.0(4) . . ? C38 N6 C69 118.3(4) . . ? C63 N6 C69 122.7(4) . . ? C5 C6 C7 121.2(6) . . ? C6 C7 C2 118.0(5) . . ? C6 C7 C11 122.1(5) . . ? C2 C7 C11 119.9(5) . . ? C10 C8 C3 112.6(5) . . ? C10 C8 C9 109.7(5) . . ? C3 C8 C9 113.7(5) . . ? C13 C11 C7 111.7(5) . . ? C13 C11 C12 110.2(5) . . ? C7 C11 C12 112.1(5) . . ? C15 C14 C19 121.5(5) . . ? C15 C14 N2 117.7(5) . . ? C19 C14 N2 120.7(5) . . ? C16 C15 C14 118.1(5) . . ? C16 C15 C20 121.7(5) . . ? C14 C15 C20 120.2(5) . . ? C17 C16 C15 121.3(5) . . ? C18 C17 C16 119.7(5) . . ? C17 C18 C19 121.5(5) . . ? C18 C19 C14 117.7(5) . . ? C18 C19 C23 121.1(5) . . ? C14 C19 C23 121.2(5) . . ? C22 C20 C15 112.0(6) . . ? C22 C20 C21 109.9(6) . . ? C15 C20 C21 113.4(5) . . ? C19 C23 C25 114.0(5) . . ? C19 C23 C24 111.3(5) . . ? C25 C23 C24 109.3(5) . . ? N3 C26 C31 116.4(5) . . ? N3 C26 C27 114.4(5) . . ? C31 C26 C27 109.2(5) . . ? C28 C27 C26 109.5(5) . . ? C29 C28 C27 111.5(6) . . ? C28 C29 C30 111.1(6) . . ? C29 C30 C31 110.8(6) . . ? C26 C31 C30 111.0(6) . . ? N3 C32 C37 115.6(4) . . ? N3 C32 C33 114.6(5) . . ? C37 C32 C33 109.2(5) . . ? C34 C33 C32 109.3(6) . . ? C35 C34 C33 112.6(5) . . ? C34 C35 C36 111.2(5) . . ? C37 C36 C35 110.8(5) . . ? C32 C37 C36 109.8(5) . . ? N4 C38 N5 107.2(4) . . ? N4 C38 N6 126.7(5) . . ? N5 C38 N6 126.1(5) . . ? C44 C39 C40 121.2(5) . . ? C44 C39 N4 121.9(5) . . ? C40 C39 N4 116.8(5) . . ? C41 C40 C39 117.7(5) . . ? C41 C40 C45 122.1(5) . . ? C39 C40 C45 120.1(5) . . ? C42 C41 C40 121.6(5) . . ? C41 C42 C43 119.8(6) . . ? C44 C43 C42 121.1(6) . . ? C43 C44 C39 118.6(5) . . ? C43 C44 C48 121.2(5) . . ? C39 C44 C48 120.2(5) . . ? C40 C45 C46 111.2(5) . . ? C40 C45 C47 113.4(5) . . ? C46 C45 C47 109.4(5) . . ? C49 C48 C44 111.9(5) . . ? C49 C48 C50 108.5(5) . . ? C44 C48 C50 113.8(5) . . ? C56 C51 C52 121.2(5) . . ? C56 C51 N5 117.6(5) . . ? C52 C51 N5 120.9(5) . . ? C53 C52 C51 118.3(6) . . ? C53 C52 C57 118.9(6) . . ? C51 C52 C57 122.7(5) . . ? C54 C53 C52 120.8(6) . . ? C55 C54 C53 120.0(6) . . ? C54 C55 C56 121.5(6) . . ? C55 C56 C51 118.1(6) . . ? C55 C56 C60 119.9(6) . . ? C51 C56 C60 122.0(5) . . ? C59 C57 C52 113.7(5) . . ? C59 C57 C58 109.7(6) . . ? C52 C57 C58 110.8(5) . . ? C56 C60 C61 110.9(5) . . ? C56 C60 C62 113.5(6) . . ? C61 C60 C62 110.9(6) . . ? N6 C63 C68 114.3(5) . . ? N6 C63 C64 116.7(5) . . ? C68 C63 C64 110.1(5) . . ? C63 C64 C65 108.6(6) . . ? C66 C65 C64 111.4(6) . . ? C65 C66 C67 112.0(6) . . ? C66 C67 C68 110.7(7) . . ? C63 C68 C67 108.8(6) . . ? N6 C69 C74 116.1(5) . . ? N6 C69 C70 113.1(5) . . ? C74 C69 C70 109.8(5) . . ? C69 C70 C71 108.8(6) . . ? C72 C71 C70 111.3(7) . . ? C71 C72 C73 110.8(6) . . ? C74 C73 C72 110.7(6) . . ? C73 C74 C69 109.3(6) . . ? C76 C75 C80 113.8(5) . . ? C76 C75 Pt1 121.8(4) . . ? C80 C75 Pt1 124.1(4) . . ? F1 C76 C77 116.4(6) . . ? F1 C76 C75 119.6(5) . . ? C77 C76 C75 124.0(6) . . ? F2 C77 C76 121.1(6) . . ? F2 C77 C78 116.8(6) . . ? C76 C77 C78 122.1(6) . . ? C77 C78 C79 115.4(6) . . ? F3 C79 C80 119.5(6) . . ? F3 C79 C78 118.8(6) . . ? C80 C79 C78 121.7(6) . . ? F4 C80 C79 117.7(6) . . ? F4 C80 C75 119.3(5) . . ? C79 C80 C75 123.0(6) . . ? C86 C81 C82 113.2(5) . . ? C86 C81 Pt1 124.8(4) . . ? C82 C81 Pt1 121.5(4) . . ? F5 C82 C83 116.6(6) . . ? F5 C82 C81 119.5(5) . . ? C83 C82 C81 123.9(6) . . ? F6 C83 C84 119.0(6) . . ? F6 C83 C82 119.7(6) . . ? C84 C83 C82 121.2(6) . . ? C83 C84 C85 116.6(6) . . ? F7 C85 C86 119.5(6) . . ? F7 C85 C84 119.5(6) . . ? C86 C85 C84 120.9(6) . . ? F8 C86 C85 116.5(6) . . ? F8 C86 C81 119.5(5) . . ? C85 C86 C81 124.0(6) . . ? O1 C87 C88 120.7(16) . . ? C90 C89 O1 117.0(14) . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 1.966 _refine_diff_density_min -1.079 _refine_diff_density_rms 0.117 # Attachment 'cmpd6.CIF' data_compound6 _database_code_depnum_ccdc_archive 'CCDC 712762' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C88 H118 F8 Ga2 N6 O2 Pt' _chemical_formula_weight 1778.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.221(2) _cell_length_b 24.728(5) _cell_length_c 27.652(6) _cell_angle_alpha 90.00 _cell_angle_beta 92.83(3) _cell_angle_gamma 90.00 _cell_volume 8346(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3664 _exptl_absorpt_coefficient_mu 2.381 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.505 _exptl_absorpt_correction_T_max 0.716 _exptl_absorpt_process_details 'Sortav, Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30825 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_sigmaI/netI 0.0584 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 26.00 _reflns_number_total 16305 _reflns_number_gt 13107 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The largest residual electron density peak (1.946 e/ang.) found in the final difference map is located close to Pt(1). ; _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^)+(0.0283P)^2^+14.4411P] 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 16305 _refine_ls_number_parameters 953 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0395 _refine_ls_wR_factor_ref 0.0914 _refine_ls_wR_factor_gt 0.0854 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.043 _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 0.120433(13) 0.260381(6) 0.362687(5) 0.01986(5) Uani 1 1 d . . . Ga1 Ga 0.23455(4) 0.248974(17) 0.432894(16) 0.02129(10) Uani 1 1 d . . . F1 F 0.2364(2) 0.37676(10) 0.34857(9) 0.0367(6) Uani 1 1 d . . . O1 O -0.0044(3) 0.49704(12) 0.42474(12) 0.0434(9) Uani 1 1 d . . . N1 N 0.2907(3) 0.21692(13) 0.49452(11) 0.0219(7) Uani 1 1 d . . . C1 C 0.3709(3) 0.25516(16) 0.50137(14) 0.0217(9) Uani 1 1 d . . . Ga2 Ga 0.12705(3) 0.170812(17) 0.332680(16) 0.02055(10) Uani 1 1 d . . . F2 F 0.1871(2) 0.47621(10) 0.37572(9) 0.0414(7) Uani 1 1 d . . . O2 O -0.1208(3) 0.34135(13) 0.16928(12) 0.0477(9) Uani 1 1 d . . . N2 N 0.3607(3) 0.28922(13) 0.46291(12) 0.0232(7) Uani 1 1 d . . . C2 C 0.2836(3) 0.16407(16) 0.51451(14) 0.0244(9) Uani 1 1 d . . . F3 F -0.1284(2) 0.40969(11) 0.44841(10) 0.0455(7) Uani 1 1 d . . . N3 N 0.4453(3) 0.25880(14) 0.53917(12) 0.0249(8) Uani 1 1 d . . . C3 C 0.1841(3) 0.15029(17) 0.53522(15) 0.0273(10) Uani 1 1 d . . . F4 F -0.0709(2) 0.30925(10) 0.42714(10) 0.0400(7) Uani 1 1 d . . . N4 N 0.1820(3) 0.09894(13) 0.31165(12) 0.0214(7) Uani 1 1 d . . . C4 C 0.1765(4) 0.09929(18) 0.55641(16) 0.0350(11) Uani 1 1 d . . . H4 H 0.1113 0.0895 0.5716 0.042 Uiso 1 1 calc R . . F5 F -0.1392(2) 0.27426(11) 0.33004(10) 0.0410(7) Uani 1 1 d . . . N5 N 0.0108(3) 0.12366(13) 0.30438(12) 0.0217(7) Uani 1 1 d . . . C5 C 0.2622(5) 0.06271(19) 0.55576(17) 0.0435(13) Uani 1 1 d . . . H5 H 0.2568 0.0290 0.5719 0.052 Uiso 1 1 calc R . . F6 F -0.2413(2) 0.30666(11) 0.24845(10) 0.0467(7) Uani 1 1 d . . . N6 N 0.0532(3) 0.03451(13) 0.27417(12) 0.0215(7) Uani 1 1 d . . . C6 C 0.3556(4) 0.07503(18) 0.53181(16) 0.0373(11) Uani 1 1 d . . . H6 H 0.4120 0.0488 0.5300 0.045 Uiso 1 1 calc R . . F7 F 0.1004(2) 0.33366(11) 0.17907(9) 0.0434(7) Uani 1 1 d . . . C7 C 0.3681(4) 0.12567(17) 0.51029(15) 0.0285(10) Uani 1 1 d . . . F8 F 0.2032(2) 0.29853(11) 0.26004(9) 0.0382(6) Uani 1 1 d . . . C8 C 0.0872(3) 0.18888(18) 0.53263(16) 0.0308(10) Uani 1 1 d . . . H8 H 0.0858 0.2063 0.4999 0.037 Uiso 1 1 calc R . . C9 C 0.0990(4) 0.23437(19) 0.56995(17) 0.0381(11) Uani 1 1 d . . . H9A H 0.0369 0.2593 0.5656 0.057 Uiso 1 1 calc R . . H9B H 0.1674 0.2540 0.5655 0.057 Uiso 1 1 calc R . . H9C H 0.1002 0.2190 0.6026 0.057 Uiso 1 1 calc R . . C10 C -0.0231(4) 0.1605(2) 0.5369(2) 0.0492(14) Uani 1 1 d . . . H10A H -0.0280 0.1461 0.5697 0.074 Uiso 1 1 calc R . . H10B H -0.0294 0.1309 0.5134 0.074 Uiso 1 1 calc R . . H10C H -0.0825 0.1865 0.5303 0.074 Uiso 1 1 calc R . . C11 C 0.4663(3) 0.13792(18) 0.48031(16) 0.0300(10) Uani 1 1 d . . . H11 H 0.4911 0.1753 0.4891 0.036 Uiso 1 1 calc R . . C12 C 0.5648(4) 0.1004(2) 0.4902(2) 0.0509(14) Uani 1 1 d . . . H12A H 0.5834 0.0994 0.5251 0.076 Uiso 1 1 calc R . . H12B H 0.6276 0.1139 0.4731 0.076 Uiso 1 1 calc R . . H12C H 0.5463 0.0639 0.4788 0.076 Uiso 1 1 calc R . . C13 C 0.4344(4) 0.13835(19) 0.42628(16) 0.0346(11) Uani 1 1 d . . . H13A H 0.4130 0.1018 0.4158 0.052 Uiso 1 1 calc R . . H13B H 0.4969 0.1504 0.4082 0.052 Uiso 1 1 calc R . . H13C H 0.3727 0.1631 0.4201 0.052 Uiso 1 1 calc R . . C14 C 0.3955(4) 0.34356(17) 0.45603(15) 0.0276(10) Uani 1 1 d . . . C15 C 0.4499(4) 0.3547(2) 0.41376(18) 0.0431(13) Uani 1 1 d . . . C16 C 0.4814(5) 0.4079(2) 0.4046(2) 0.0581(16) Uani 1 1 d . . . H16 H 0.5198 0.4157 0.3764 0.070 Uiso 1 1 calc R . . C17 C 0.4578(5) 0.4486(2) 0.4355(2) 0.0612(17) Uani 1 1 d . . . H17 H 0.4811 0.4844 0.4292 0.073 Uiso 1 1 calc R . . C18 C 0.4001(5) 0.4380(2) 0.47600(19) 0.0495(14) Uani 1 1 d . . . H18 H 0.3827 0.4669 0.4969 0.059 Uiso 1 1 calc R . . C19 C 0.3666(4) 0.38587(18) 0.48701(16) 0.0332(11) Uani 1 1 d . . . C20 C 0.2960(4) 0.37540(18) 0.53007(16) 0.0346(11) Uani 1 1 d . . . H20 H 0.3191 0.3399 0.5445 0.042 Uiso 1 1 calc R . . C21 C 0.3072(5) 0.4181(2) 0.57029(19) 0.0583(16) Uani 1 1 d . . . H21A H 0.3847 0.4225 0.5803 0.087 Uiso 1 1 calc R . . H21B H 0.2664 0.4063 0.5980 0.087 Uiso 1 1 calc R . . H21C H 0.2777 0.4526 0.5582 0.087 Uiso 1 1 calc R . . C22 C 0.1757(4) 0.3705(2) 0.51331(17) 0.0423(12) Uani 1 1 d . . . H22A H 0.1319 0.3622 0.5411 0.063 Uiso 1 1 calc R . . H22B H 0.1671 0.3415 0.4893 0.063 Uiso 1 1 calc R . . H22C H 0.1507 0.4048 0.4987 0.063 Uiso 1 1 calc R . . C23 C 0.4669(5) 0.3098(3) 0.3750(2) 0.0630(16) Uiso 1 1 d D . . H23 H 0.4047 0.2838 0.3772 0.076 Uiso 1 1 calc R . . C26 C 0.4233(3) 0.23080(17) 0.58571(14) 0.0269(9) Uani 1 1 d . . . H26 H 0.3586 0.2070 0.5781 0.032 Uiso 1 1 calc R . . C27 C 0.5140(4) 0.19299(19) 0.60465(15) 0.0340(11) Uani 1 1 d . . . H27A H 0.5786 0.2144 0.6161 0.041 Uiso 1 1 calc R . . H27B H 0.5364 0.1690 0.5782 0.041 Uiso 1 1 calc R . . C28 C 0.4739(4) 0.1588(2) 0.64633(17) 0.0437(12) Uani 1 1 d . . . H28A H 0.4132 0.1351 0.6341 0.052 Uiso 1 1 calc R . . H28B H 0.5343 0.1354 0.6591 0.052 Uiso 1 1 calc R . . C29 C 0.4341(4) 0.1944(2) 0.68713(17) 0.0464(13) Uani 1 1 d . . . H29A H 0.4034 0.1713 0.7124 0.056 Uiso 1 1 calc R . . H29B H 0.4967 0.2147 0.7021 0.056 Uiso 1 1 calc R . . C30 C 0.3471(4) 0.2337(2) 0.66786(17) 0.0442(13) Uani 1 1 d . . . H30A H 0.3256 0.2577 0.6944 0.053 Uiso 1 1 calc R . . H30B H 0.2813 0.2133 0.6562 0.053 Uiso 1 1 calc R . . C31 C 0.3884(4) 0.26828(19) 0.62624(15) 0.0346(11) Uani 1 1 d . . . H31A H 0.3296 0.2928 0.6138 0.041 Uiso 1 1 calc R . . H31B H 0.4515 0.2906 0.6381 0.041 Uiso 1 1 calc R . . C32 C 0.5492(3) 0.28973(18) 0.53253(16) 0.0321(10) Uani 1 1 d . . . H32 H 0.5335 0.3129 0.5033 0.039 Uiso 1 1 calc R . . C33 C 0.6454(4) 0.2544(2) 0.51983(19) 0.0415(12) Uani 1 1 d . . . H33A H 0.6229 0.2299 0.4928 0.050 Uiso 1 1 calc R . . H33B H 0.6688 0.2319 0.5481 0.050 Uiso 1 1 calc R . . C34 C 0.7414(4) 0.2899(2) 0.50510(19) 0.0504(14) Uani 1 1 d . . . H34A H 0.8046 0.2667 0.4981 0.060 Uiso 1 1 calc R . . H34B H 0.7197 0.3102 0.4753 0.060 Uiso 1 1 calc R . . C35 C 0.7742(4) 0.3290(3) 0.5448(2) 0.0624(17) Uani 1 1 d . . . H35A H 0.8338 0.3526 0.5339 0.075 Uiso 1 1 calc R . . H35B H 0.8025 0.3087 0.5736 0.075 Uiso 1 1 calc R . . C36 C 0.6788(5) 0.3634(2) 0.5581(2) 0.0645(18) Uani 1 1 d . . . H36A H 0.6553 0.3863 0.5301 0.077 Uiso 1 1 calc R . . H36B H 0.7021 0.3875 0.5852 0.077 Uiso 1 1 calc R . . C37 C 0.5819(4) 0.3290(2) 0.57298(19) 0.0471(14) Uani 1 1 d . . . H37A H 0.6025 0.3086 0.6029 0.057 Uiso 1 1 calc R . . H37B H 0.5191 0.3527 0.5797 0.057 Uiso 1 1 calc R . . C38 C 0.0798(3) 0.08270(15) 0.29546(14) 0.0210(9) Uani 1 1 d . . . C39 C 0.2712(3) 0.06445(16) 0.32786(14) 0.0228(9) Uani 1 1 d . . . C40 C 0.2617(4) 0.02932(17) 0.36725(16) 0.0314(10) Uani 1 1 d . . . C41 C 0.3540(4) -0.00095(19) 0.38205(18) 0.0432(13) Uani 1 1 d . . . H41 H 0.3494 -0.0254 0.4083 0.052 Uiso 1 1 calc R . . C42 C 0.4511(4) 0.0039(2) 0.3595(2) 0.0475(14) Uani 1 1 d . . . H42 H 0.5124 -0.0173 0.3702 0.057 Uiso 1 1 calc R . . C43 C 0.4602(4) 0.0389(2) 0.32171(19) 0.0406(12) Uani 1 1 d . . . H43 H 0.5281 0.0420 0.3067 0.049 Uiso 1 1 calc R . . C44 C 0.3704(3) 0.07034(17) 0.30476(16) 0.0290(10) Uani 1 1 d . . . C45 C 0.1536(4) 0.02586(18) 0.39332(16) 0.0349(11) Uani 1 1 d . . . H45 H 0.0921 0.0283 0.3682 0.042 Uiso 1 1 calc R . . C46 C 0.1426(4) 0.0735(2) 0.42827(17) 0.0411(12) Uani 1 1 d . . . H46A H 0.0706 0.0722 0.4424 0.062 Uiso 1 1 calc R . . H46B H 0.1501 0.1076 0.4106 0.062 Uiso 1 1 calc R . . H46C H 0.2001 0.0712 0.4542 0.062 Uiso 1 1 calc R . . C47 C 0.1405(5) -0.0271(2) 0.42111(19) 0.0557(15) Uani 1 1 d . . . H47A H 0.1951 -0.0287 0.4482 0.084 Uiso 1 1 calc R . . H47B H 0.1511 -0.0578 0.3994 0.084 Uiso 1 1 calc R . . H47C H 0.0668 -0.0288 0.4335 0.084 Uiso 1 1 calc R . . C48 C 0.3801(4) 0.10978(19) 0.26334(17) 0.0355(11) Uani 1 1 d . . . H48 H 0.3063 0.1124 0.2462 0.043 Uiso 1 1 calc R . . C49 C 0.4089(4) 0.16595(19) 0.28335(19) 0.0431(12) Uani 1 1 d . . . H49A H 0.3526 0.1776 0.3051 0.065 Uiso 1 1 calc R . . H49B H 0.4126 0.1917 0.2565 0.065 Uiso 1 1 calc R . . H49C H 0.4801 0.1645 0.3013 0.065 Uiso 1 1 calc R . . C50 C 0.4618(4) 0.0915(2) 0.2258(2) 0.0523(15) Uani 1 1 d . . . H50A H 0.4579 0.1163 0.1981 0.078 Uiso 1 1 calc R . . H50B H 0.4430 0.0549 0.2147 0.078 Uiso 1 1 calc R . . H50C H 0.5362 0.0917 0.2407 0.078 Uiso 1 1 calc R . . C51 C -0.0907(3) 0.13841(16) 0.27976(16) 0.0262(9) Uani 1 1 d . . . C52 C -0.0980(4) 0.14870(16) 0.22949(16) 0.0300(10) Uani 1 1 d . . . C53 C -0.1967(4) 0.16877(19) 0.2098(2) 0.0441(13) Uani 1 1 d . . . H53 H -0.2046 0.1753 0.1760 0.053 Uiso 1 1 calc R . . C54 C -0.2833(4) 0.1794(2) 0.2383(2) 0.0534(15) Uani 1 1 d . . . H54 H -0.3494 0.1939 0.2241 0.064 Uiso 1 1 calc R . . C55 C -0.2746(4) 0.1692(2) 0.2871(2) 0.0478(14) Uani 1 1 d . . . H55 H -0.3350 0.1769 0.3063 0.057 Uiso 1 1 calc R . . C56 C -0.1791(4) 0.1477(2) 0.30907(18) 0.0379(11) Uani 1 1 d . . . C57 C -0.0010(4) 0.13813(17) 0.19773(15) 0.0312(10) Uani 1 1 d . . . H57 H 0.0369 0.1050 0.2108 0.037 Uiso 1 1 calc R . . C58 C -0.0341(5) 0.1268(2) 0.14502(17) 0.0494(14) Uani 1 1 d . . . H58A H -0.0940 0.1004 0.1433 0.074 Uiso 1 1 calc R . . H58B H 0.0288 0.1122 0.1286 0.074 Uiso 1 1 calc R . . H58C H -0.0586 0.1604 0.1292 0.074 Uiso 1 1 calc R . . C59 C 0.0831(4) 0.18380(18) 0.20032(17) 0.0386(12) Uani 1 1 d . . . H59A H 0.0497 0.2169 0.1867 0.058 Uiso 1 1 calc R . . H59B H 0.1462 0.1737 0.1817 0.058 Uiso 1 1 calc R . . H59C H 0.1072 0.1901 0.2342 0.058 Uiso 1 1 calc R . . C60 C -0.1723(5) 0.1309(2) 0.3617(2) 0.0579(15) Uiso 1 1 d D . . H60 H -0.1062 0.1073 0.3665 0.070 Uiso 1 1 calc R . . C63 C 0.1393(3) 0.00530(16) 0.24787(16) 0.0263(9) Uani 1 1 d . . . H63 H 0.2048 0.0295 0.2499 0.032 Uiso 1 1 calc R . . C64 C 0.1131(4) -0.00313(19) 0.19360(16) 0.0363(11) Uani 1 1 d . . . H64A H 0.0565 -0.0315 0.1888 0.044 Uiso 1 1 calc R . . H64B H 0.0843 0.0308 0.1789 0.044 Uiso 1 1 calc R . . C65 C 0.2172(4) -0.02001(19) 0.16936(19) 0.0431(13) Uani 1 1 d . . . H65A H 0.2003 -0.0262 0.1344 0.052 Uiso 1 1 calc R . . H65B H 0.2720 0.0094 0.1726 0.052 Uiso 1 1 calc R . . C66 C 0.2643(4) -0.0712(2) 0.1922(2) 0.0530(15) Uani 1 1 d . . . H66A H 0.3347 -0.0797 0.1778 0.064 Uiso 1 1 calc R . . H66B H 0.2134 -0.1016 0.1851 0.064 Uiso 1 1 calc R . . C67 C 0.2829(4) -0.0654(2) 0.2468(2) 0.0493(14) Uani 1 1 d . . . H67A H 0.3410 -0.0383 0.2540 0.059 Uiso 1 1 calc R . . H67B H 0.3079 -0.1004 0.2607 0.059 Uiso 1 1 calc R . . C68 C 0.1781(4) -0.04799(17) 0.26997(17) 0.0358(11) Uani 1 1 d . . . H68A H 0.1208 -0.0759 0.2644 0.043 Uiso 1 1 calc R . . H68B H 0.1920 -0.0437 0.3053 0.043 Uiso 1 1 calc R . . C69 C -0.0632(3) 0.01493(16) 0.27688(15) 0.0261(9) Uani 1 1 d . . . H69 H -0.1020 0.0433 0.2953 0.031 Uiso 1 1 calc R . . C70 C -0.0729(4) -0.03726(19) 0.30609(18) 0.0413(12) Uani 1 1 d . . . H70A H -0.0298 -0.0342 0.3372 0.050 Uiso 1 1 calc R . . H70B H -0.0440 -0.0681 0.2878 0.050 Uiso 1 1 calc R . . C71 C -0.1946(4) -0.0465(2) 0.31544(18) 0.0440(13) Uani 1 1 d . . . H71A H -0.2022 -0.0807 0.3335 0.053 Uiso 1 1 calc R . . H71B H -0.2209 -0.0167 0.3358 0.053 Uiso 1 1 calc R . . C72 C -0.2648(4) -0.0492(2) 0.26907(18) 0.0409(12) Uani 1 1 d . . . H72A H -0.3428 -0.0522 0.2768 0.049 Uiso 1 1 calc R . . H72B H -0.2452 -0.0818 0.2506 0.049 Uiso 1 1 calc R . . C73 C -0.2491(4) 0.0008(2) 0.23817(19) 0.0422(12) Uani 1 1 d . . . H73A H -0.2778 0.0329 0.2548 0.051 Uiso 1 1 calc R . . H73B H -0.2909 -0.0034 0.2068 0.051 Uiso 1 1 calc R . . C74 C -0.1276(3) 0.00923(19) 0.22916(16) 0.0326(11) Uani 1 1 d . . . H74A H -0.0996 -0.0220 0.2110 0.039 Uiso 1 1 calc R . . H74B H -0.1186 0.0422 0.2094 0.039 Uiso 1 1 calc R . . C75 C 0.0857(3) 0.33789(15) 0.38665(14) 0.0234(9) Uani 1 1 d . . . C76 C 0.1470(4) 0.38261(17) 0.37495(14) 0.0267(9) Uani 1 1 d . . . C77 C 0.1211(4) 0.43476(16) 0.38806(15) 0.0293(10) Uani 1 1 d . . . C78 C 0.0285(4) 0.44573(16) 0.41327(15) 0.0321(11) Uani 1 1 d . . . C79 C -0.0353(4) 0.40169(18) 0.42425(15) 0.0308(10) Uani 1 1 d . . . C80 C -0.0057(4) 0.35011(16) 0.41182(15) 0.0281(10) Uani 1 1 d . . . C81 C 0.0734(5) 0.52793(19) 0.45398(19) 0.0513(15) Uani 1 1 d . . . H81A H 0.0956 0.5073 0.4831 0.077 Uiso 1 1 calc R . . H81B H 0.0397 0.5621 0.4634 0.077 Uiso 1 1 calc R . . H81C H 0.1378 0.5356 0.4354 0.077 Uiso 1 1 calc R . . C82 C 0.0376(3) 0.28345(15) 0.29908(14) 0.0229(9) Uani 1 1 d . . . C83 C -0.0758(4) 0.28744(16) 0.29290(15) 0.0278(10) Uani 1 1 d . . . C84 C -0.1300(4) 0.30483(17) 0.25101(17) 0.0326(10) Uani 1 1 d . . . C85 C -0.0727(4) 0.32093(16) 0.21139(16) 0.0314(10) Uani 1 1 d . . . C86 C 0.0400(4) 0.31873(17) 0.21687(15) 0.0310(10) Uani 1 1 d . . . C87 C 0.0913(3) 0.30091(16) 0.25919(14) 0.0245(9) Uani 1 1 d . . . C88 C -0.1886(5) 0.3057(3) 0.1426(2) 0.0660(18) Uani 1 1 d . . . H88A H -0.1444 0.2764 0.1299 0.099 Uiso 1 1 calc R . . H88B H -0.2258 0.3251 0.1156 0.099 Uiso 1 1 calc R . . H88C H -0.2433 0.2905 0.1635 0.099 Uiso 1 1 calc R . . C24 C 0.4641(6) 0.3300(3) 0.3235(3) 0.089(2) Uiso 1 1 d D . . H24A H 0.5310 0.3506 0.3182 0.134 Uiso 1 1 calc R . . H24B H 0.4001 0.3533 0.3175 0.134 Uiso 1 1 calc R . . H24C H 0.4596 0.2991 0.3012 0.134 Uiso 1 1 calc R . . C61 C -0.1589(6) 0.1745(3) 0.3947(3) 0.095(2) Uiso 1 1 d D . . H61A H -0.1015 0.1988 0.3840 0.143 Uiso 1 1 calc R . . H61B H -0.1379 0.1605 0.4270 0.143 Uiso 1 1 calc R . . H61C H -0.2280 0.1945 0.3959 0.143 Uiso 1 1 calc R . . C62 C -0.2733(6) 0.0961(3) 0.3743(3) 0.098(3) Uiso 1 1 d D . . H62A H -0.2569 0.0765 0.4046 0.148 Uiso 1 1 calc R . . H62B H -0.2898 0.0702 0.3481 0.148 Uiso 1 1 calc R . . H62C H -0.3367 0.1198 0.3781 0.148 Uiso 1 1 calc R . . C25 C 0.5639(7) 0.2808(4) 0.3878(3) 0.120(3) Uiso 1 1 d D . . H25A H 0.5692 0.2493 0.3666 0.180 Uiso 1 1 calc R . . H25B H 0.5621 0.2688 0.4215 0.180 Uiso 1 1 calc R . . H25C H 0.6275 0.3043 0.3841 0.180 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 0.02249(9) 0.01783(8) 0.01900(8) -0.00096(6) -0.00159(6) -0.00033(7) Ga1 0.0236(2) 0.0211(2) 0.0188(2) -0.00005(17) -0.00210(18) -0.00209(18) F1 0.0409(16) 0.0325(14) 0.0376(15) 0.0003(12) 0.0122(13) -0.0053(12) O1 0.070(2) 0.0231(16) 0.0365(19) -0.0074(14) -0.0069(18) 0.0140(16) N1 0.0216(18) 0.0231(17) 0.0206(17) 0.0001(14) -0.0026(14) -0.0042(14) C1 0.017(2) 0.028(2) 0.020(2) -0.0010(17) 0.0012(16) 0.0011(17) Ga2 0.0211(2) 0.0177(2) 0.0224(2) -0.00160(18) -0.00253(18) 0.00027(18) F2 0.0660(19) 0.0252(13) 0.0330(15) 0.0035(11) 0.0008(14) -0.0107(13) O2 0.074(3) 0.0298(18) 0.037(2) 0.0034(15) -0.0246(18) 0.0031(17) N2 0.0266(19) 0.0236(18) 0.0193(17) -0.0022(14) -0.0009(15) -0.0080(15) C2 0.031(2) 0.023(2) 0.019(2) 0.0023(17) -0.0040(18) -0.0047(18) F3 0.0514(18) 0.0443(16) 0.0421(17) -0.0096(13) 0.0162(14) 0.0098(14) N3 0.0199(18) 0.035(2) 0.0195(18) 0.0000(15) -0.0025(15) -0.0040(15) C3 0.029(2) 0.029(2) 0.024(2) -0.0002(18) 0.0003(19) -0.0091(19) F4 0.0456(16) 0.0291(14) 0.0470(17) -0.0056(12) 0.0184(13) -0.0069(12) N4 0.0210(18) 0.0195(17) 0.0232(18) 0.0016(14) -0.0037(14) -0.0023(14) C4 0.044(3) 0.035(3) 0.026(2) 0.007(2) 0.002(2) -0.013(2) F5 0.0307(14) 0.0517(17) 0.0408(16) 0.0078(13) 0.0026(12) -0.0009(13) N5 0.0192(17) 0.0194(17) 0.0263(19) -0.0038(14) -0.0027(14) 0.0006(14) C5 0.071(4) 0.027(2) 0.032(3) 0.012(2) -0.004(3) -0.004(3) F6 0.0321(15) 0.0506(17) 0.0557(19) 0.0077(14) -0.0148(13) 0.0078(13) N6 0.0234(18) 0.0197(17) 0.0213(18) -0.0024(14) -0.0004(14) -0.0057(14) C6 0.050(3) 0.029(2) 0.033(3) 0.002(2) -0.003(2) 0.006(2) F7 0.0592(19) 0.0483(17) 0.0229(14) 0.0041(12) 0.0055(13) 0.0057(14) C7 0.033(2) 0.026(2) 0.026(2) -0.0022(18) -0.0061(19) 0.0028(19) F8 0.0314(15) 0.0525(17) 0.0310(14) 0.0024(12) 0.0037(12) 0.0043(13) C8 0.027(2) 0.038(3) 0.027(2) 0.006(2) 0.0019(19) -0.006(2) C9 0.036(3) 0.040(3) 0.039(3) -0.005(2) 0.003(2) 0.004(2) C10 0.033(3) 0.054(3) 0.061(4) -0.002(3) 0.005(3) -0.008(2) C11 0.026(2) 0.033(2) 0.031(2) -0.003(2) -0.0025(19) 0.0057(19) C12 0.039(3) 0.064(4) 0.049(3) 0.000(3) -0.004(3) 0.021(3) C13 0.036(3) 0.038(3) 0.031(3) -0.003(2) 0.006(2) 0.002(2) C14 0.032(2) 0.024(2) 0.026(2) 0.0016(18) -0.0056(19) -0.0115(19) C15 0.051(3) 0.042(3) 0.038(3) -0.004(2) 0.012(2) -0.026(2) C16 0.076(4) 0.052(3) 0.047(3) 0.004(3) 0.013(3) -0.035(3) C17 0.090(5) 0.038(3) 0.055(4) 0.007(3) 0.001(3) -0.037(3) C18 0.072(4) 0.031(3) 0.045(3) -0.007(2) -0.008(3) -0.010(3) C19 0.042(3) 0.028(2) 0.029(2) -0.0022(19) -0.007(2) -0.007(2) C20 0.049(3) 0.031(2) 0.024(2) -0.0024(19) -0.003(2) 0.003(2) C21 0.086(5) 0.048(3) 0.040(3) -0.021(3) -0.002(3) 0.000(3) C22 0.051(3) 0.044(3) 0.032(3) 0.001(2) 0.003(2) 0.005(2) C26 0.025(2) 0.036(2) 0.019(2) 0.0038(18) -0.0053(17) -0.0052(19) C27 0.035(3) 0.043(3) 0.023(2) 0.002(2) -0.002(2) 0.000(2) C28 0.046(3) 0.053(3) 0.031(3) 0.009(2) -0.009(2) 0.002(3) C29 0.051(3) 0.063(3) 0.024(3) 0.004(2) -0.002(2) -0.007(3) C30 0.044(3) 0.066(4) 0.022(2) -0.001(2) -0.001(2) -0.004(3) C31 0.033(3) 0.046(3) 0.025(2) -0.003(2) -0.004(2) -0.003(2) C32 0.027(2) 0.039(3) 0.031(2) 0.003(2) -0.002(2) -0.011(2) C33 0.024(2) 0.059(3) 0.041(3) -0.001(2) -0.002(2) -0.012(2) C34 0.024(3) 0.079(4) 0.049(3) 0.005(3) 0.006(2) -0.020(3) C35 0.035(3) 0.094(5) 0.058(4) 0.003(3) -0.004(3) -0.033(3) C36 0.057(4) 0.068(4) 0.068(4) -0.016(3) -0.001(3) -0.041(3) C37 0.039(3) 0.054(3) 0.048(3) -0.015(3) -0.002(2) -0.024(3) C38 0.023(2) 0.020(2) 0.020(2) 0.0028(16) 0.0015(17) -0.0019(17) C39 0.024(2) 0.021(2) 0.023(2) -0.0023(17) -0.0093(17) 0.0010(17) C40 0.039(3) 0.026(2) 0.028(2) 0.0000(19) -0.008(2) -0.002(2) C41 0.059(4) 0.028(3) 0.041(3) 0.004(2) -0.017(3) 0.006(2) C42 0.039(3) 0.042(3) 0.060(4) -0.005(3) -0.019(3) 0.021(2) C43 0.026(3) 0.045(3) 0.050(3) -0.010(3) -0.003(2) 0.010(2) C44 0.024(2) 0.031(2) 0.031(2) -0.0062(19) -0.0055(19) 0.0028(19) C45 0.047(3) 0.031(2) 0.026(2) 0.0046(19) -0.009(2) -0.012(2) C46 0.050(3) 0.045(3) 0.029(3) -0.002(2) 0.001(2) -0.007(2) C47 0.079(4) 0.044(3) 0.044(3) 0.013(3) -0.004(3) -0.022(3) C48 0.023(2) 0.046(3) 0.037(3) 0.000(2) 0.000(2) -0.001(2) C49 0.032(3) 0.044(3) 0.054(3) 0.006(2) 0.008(2) -0.005(2) C50 0.039(3) 0.065(4) 0.054(3) -0.008(3) 0.016(3) -0.011(3) C51 0.020(2) 0.023(2) 0.035(2) -0.0003(18) -0.0056(19) -0.0030(17) C52 0.035(3) 0.018(2) 0.036(3) -0.0040(19) -0.009(2) -0.0011(19) C53 0.045(3) 0.036(3) 0.049(3) -0.001(2) -0.024(3) 0.010(2) C54 0.035(3) 0.045(3) 0.078(4) 0.002(3) -0.023(3) 0.006(2) C55 0.017(2) 0.056(3) 0.070(4) 0.003(3) -0.005(2) 0.000(2) C56 0.021(2) 0.045(3) 0.047(3) 0.009(2) 0.001(2) -0.001(2) C57 0.047(3) 0.021(2) 0.024(2) -0.0007(18) -0.008(2) 0.007(2) C58 0.075(4) 0.043(3) 0.029(3) 0.003(2) -0.010(3) -0.003(3) C59 0.049(3) 0.034(3) 0.032(3) -0.004(2) 0.002(2) 0.002(2) C63 0.022(2) 0.021(2) 0.036(3) -0.0049(18) 0.0007(19) -0.0007(17) C64 0.043(3) 0.036(3) 0.031(3) -0.005(2) 0.010(2) 0.004(2) C65 0.049(3) 0.036(3) 0.046(3) -0.006(2) 0.019(3) 0.001(2) C66 0.045(3) 0.042(3) 0.074(4) -0.010(3) 0.020(3) 0.008(3) C67 0.040(3) 0.032(3) 0.075(4) -0.010(3) -0.007(3) 0.011(2) C68 0.048(3) 0.020(2) 0.039(3) -0.004(2) 0.001(2) 0.007(2) C69 0.028(2) 0.023(2) 0.027(2) -0.0054(18) 0.0076(19) -0.0066(18) C70 0.046(3) 0.037(3) 0.041(3) 0.009(2) -0.005(2) -0.018(2) C71 0.052(3) 0.043(3) 0.038(3) -0.001(2) 0.012(3) -0.020(3) C72 0.028(3) 0.045(3) 0.051(3) -0.013(2) 0.010(2) -0.013(2) C73 0.028(3) 0.056(3) 0.043(3) -0.001(2) -0.004(2) -0.010(2) C74 0.029(2) 0.042(3) 0.026(2) -0.003(2) -0.003(2) -0.015(2) C75 0.033(2) 0.017(2) 0.019(2) -0.0001(16) -0.0049(18) 0.0019(18) C76 0.036(3) 0.026(2) 0.018(2) -0.0012(17) 0.0010(18) 0.0025(19) C77 0.047(3) 0.022(2) 0.019(2) 0.0024(17) -0.005(2) -0.004(2) C78 0.055(3) 0.019(2) 0.021(2) -0.0038(18) -0.009(2) 0.009(2) C79 0.039(3) 0.032(2) 0.021(2) -0.0057(19) -0.002(2) 0.011(2) C80 0.038(3) 0.024(2) 0.022(2) -0.0017(18) 0.0045(19) 0.0009(19) C81 0.087(4) 0.026(3) 0.040(3) -0.009(2) -0.007(3) 0.006(3) C82 0.028(2) 0.0156(19) 0.024(2) -0.0048(17) -0.0032(18) 0.0048(17) C83 0.034(2) 0.021(2) 0.028(2) -0.0001(18) -0.001(2) -0.0004(19) C84 0.029(2) 0.022(2) 0.045(3) -0.004(2) -0.010(2) 0.0053(19) C85 0.048(3) 0.018(2) 0.027(2) 0.0016(18) -0.015(2) 0.003(2) C86 0.046(3) 0.024(2) 0.024(2) 0.0000(18) 0.004(2) 0.005(2) C87 0.030(2) 0.021(2) 0.022(2) -0.0067(17) -0.0031(18) 0.0022(18) C88 0.061(4) 0.096(5) 0.038(3) 0.016(3) -0.024(3) -0.032(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C82 2.066(4) . ? Pt1 C75 2.078(4) . ? Pt1 Ga1 2.3508(8) . ? Pt1 Ga2 2.3679(6) . ? Ga1 N1 1.972(3) . ? Ga1 N2 1.982(3) . ? F1 C76 1.351(5) . ? O1 C78 1.373(5) . ? O1 C81 1.437(6) . ? N1 C1 1.369(5) . ? N1 C2 1.423(5) . ? C1 N3 1.354(5) . ? C1 N2 1.358(5) . ? Ga2 N5 1.970(3) . ? Ga2 N4 1.997(3) . ? F2 C77 1.359(5) . ? O2 C85 1.374(5) . ? O2 C88 1.396(6) . ? N2 C14 1.425(5) . ? C2 C3 1.411(6) . ? C2 C7 1.412(6) . ? F3 C79 1.362(5) . ? N3 C26 1.497(5) . ? N3 C32 1.501(5) . ? C3 C4 1.396(6) . ? C3 C8 1.520(6) . ? F4 C80 1.366(5) . ? N4 C38 1.366(5) . ? N4 C39 1.438(5) . ? C4 C5 1.385(7) . ? F5 C83 1.356(5) . ? N5 C38 1.348(5) . ? N5 C51 1.432(5) . ? C5 C6 1.381(7) . ? F6 C84 1.358(5) . ? N6 C38 1.361(5) . ? N6 C63 1.494(5) . ? N6 C69 1.508(5) . ? C6 C7 1.398(6) . ? F7 C86 1.360(5) . ? C7 C11 1.522(6) . ? F8 C87 1.367(5) . ? C8 C9 1.528(6) . ? C8 C10 1.529(6) . ? C11 C13 1.525(6) . ? C11 C12 1.533(6) . ? C14 C15 1.400(6) . ? C14 C19 1.408(6) . ? C15 C16 1.397(7) . ? C15 C23 1.564(7) . ? C16 C17 1.362(8) . ? C17 C18 1.377(7) . ? C18 C19 1.390(6) . ? C19 C20 1.527(6) . ? C20 C22 1.524(7) . ? C20 C21 1.534(6) . ? C23 C25 1.415(9) . ? C23 C24 1.508(8) . ? C26 C27 1.523(6) . ? C26 C31 1.531(6) . ? C27 C28 1.530(6) . ? C28 C29 1.529(7) . ? C29 C30 1.518(7) . ? C30 C31 1.539(6) . ? C32 C37 1.519(6) . ? C32 C33 1.520(6) . ? C33 C34 1.536(6) . ? C34 C35 1.502(7) . ? C35 C36 1.504(8) . ? C36 C37 1.531(7) . ? C39 C40 1.402(6) . ? C39 C44 1.406(6) . ? C40 C41 1.398(6) . ? C40 C45 1.538(6) . ? C41 C42 1.373(7) . ? C42 C43 1.365(7) . ? C43 C44 1.407(6) . ? C44 C48 1.513(6) . ? C45 C47 1.531(6) . ? C45 C46 1.534(6) . ? C48 C49 1.530(7) . ? C48 C50 1.544(6) . ? C51 C56 1.401(6) . ? C51 C52 1.412(6) . ? C52 C53 1.391(6) . ? C52 C57 1.532(6) . ? C53 C54 1.376(7) . ? C54 C55 1.371(8) . ? C55 C56 1.394(6) . ? C56 C60 1.512(7) . ? C57 C58 1.520(6) . ? C57 C59 1.525(6) . ? C60 C61 1.417(8) . ? C60 C62 1.558(8) . ? C63 C68 1.518(6) . ? C63 C64 1.533(6) . ? C64 C65 1.524(6) . ? C65 C66 1.515(7) . ? C66 C67 1.521(8) . ? C67 C68 1.523(6) . ? C69 C74 1.509(6) . ? C69 C70 1.530(6) . ? C70 C71 1.539(6) . ? C71 C72 1.509(7) . ? C72 C73 1.519(7) . ? C73 C74 1.532(6) . ? C75 C80 1.379(6) . ? C75 C76 1.383(6) . ? C76 C77 1.381(6) . ? C77 C78 1.385(6) . ? C78 C79 1.382(6) . ? C79 C80 1.374(6) . ? C82 C87 1.380(6) . ? C82 C83 1.391(6) . ? C83 C84 1.375(6) . ? C84 C85 1.387(6) . ? C85 C86 1.379(6) . ? C86 C87 1.373(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C82 Pt1 C75 85.27(15) . . ? C82 Pt1 Ga1 169.13(11) . . ? C75 Pt1 Ga1 88.25(11) . . ? C82 Pt1 Ga2 89.07(10) . . ? C75 Pt1 Ga2 170.15(12) . . ? Ga1 Pt1 Ga2 98.512(17) . . ? N1 Ga1 N2 67.02(13) . . ? N1 Ga1 Pt1 158.27(10) . . ? N2 Ga1 Pt1 134.66(10) . . ? C78 O1 C81 115.3(4) . . ? C1 N1 C2 129.6(4) . . ? C1 N1 Ga1 93.3(2) . . ? C2 N1 Ga1 132.8(3) . . ? N3 C1 N2 126.6(4) . . ? N3 C1 N1 127.0(4) . . ? N2 C1 N1 106.4(3) . . ? N5 Ga2 N4 66.66(13) . . ? N5 Ga2 Pt1 131.02(9) . . ? N4 Ga2 Pt1 162.26(10) . . ? C85 O2 C88 115.7(4) . . ? C1 N2 C14 132.3(3) . . ? C1 N2 Ga1 93.2(2) . . ? C14 N2 Ga1 130.4(3) . . ? C3 C2 C7 121.3(4) . . ? C3 C2 N1 116.7(4) . . ? C7 C2 N1 121.8(4) . . ? C1 N3 C26 119.4(3) . . ? C1 N3 C32 118.6(3) . . ? C26 N3 C32 122.0(3) . . ? C4 C3 C2 117.7(4) . . ? C4 C3 C8 121.3(4) . . ? C2 C3 C8 121.0(4) . . ? C38 N4 C39 126.5(3) . . ? C38 N4 Ga2 92.4(2) . . ? C39 N4 Ga2 134.2(3) . . ? C5 C4 C3 121.3(4) . . ? C38 N5 C51 129.7(3) . . ? C38 N5 Ga2 94.1(2) . . ? C51 N5 Ga2 129.0(3) . . ? C6 C5 C4 120.4(4) . . ? C38 N6 C63 118.4(3) . . ? C38 N6 C69 117.7(3) . . ? C63 N6 C69 123.9(3) . . ? C5 C6 C7 120.8(4) . . ? C6 C7 C2 118.1(4) . . ? C6 C7 C11 121.1(4) . . ? C2 C7 C11 120.7(4) . . ? C3 C8 C9 112.5(4) . . ? C3 C8 C10 113.4(4) . . ? C9 C8 C10 109.9(4) . . ? C7 C11 C13 111.4(4) . . ? C7 C11 C12 114.5(4) . . ? C13 C11 C12 109.9(4) . . ? C15 C14 C19 120.4(4) . . ? C15 C14 N2 117.0(4) . . ? C19 C14 N2 122.3(4) . . ? C16 C15 C14 118.8(5) . . ? C16 C15 C23 119.8(4) . . ? C14 C15 C23 121.2(4) . . ? C17 C16 C15 120.9(5) . . ? C16 C17 C18 120.2(5) . . ? C17 C18 C19 121.5(5) . . ? C18 C19 C14 118.1(4) . . ? C18 C19 C20 120.8(4) . . ? C14 C19 C20 121.1(4) . . ? C22 C20 C19 110.5(4) . . ? C22 C20 C21 109.0(4) . . ? C19 C20 C21 114.5(4) . . ? C25 C23 C24 112.5(6) . . ? C25 C23 C15 109.0(6) . . ? C24 C23 C15 114.6(5) . . ? N3 C26 C27 114.9(3) . . ? N3 C26 C31 114.7(4) . . ? C27 C26 C31 110.1(4) . . ? C26 C27 C28 110.1(4) . . ? C29 C28 C27 111.3(4) . . ? C30 C29 C28 110.7(4) . . ? C29 C30 C31 111.6(4) . . ? C26 C31 C30 108.9(4) . . ? N3 C32 C37 115.4(4) . . ? N3 C32 C33 113.8(4) . . ? C37 C32 C33 111.0(4) . . ? C32 C33 C34 110.0(4) . . ? C35 C34 C33 110.8(4) . . ? C34 C35 C36 111.1(5) . . ? C35 C36 C37 111.8(5) . . ? C32 C37 C36 109.6(4) . . ? N5 C38 N6 126.8(4) . . ? N5 C38 N4 106.8(3) . . ? N6 C38 N4 126.4(4) . . ? C40 C39 C44 121.5(4) . . ? C40 C39 N4 121.3(4) . . ? C44 C39 N4 117.0(4) . . ? C41 C40 C39 117.6(4) . . ? C41 C40 C45 122.1(4) . . ? C39 C40 C45 120.3(4) . . ? C42 C41 C40 121.5(5) . . ? C43 C42 C41 120.5(5) . . ? C42 C43 C44 120.9(4) . . ? C39 C44 C43 117.9(4) . . ? C39 C44 C48 120.8(4) . . ? C43 C44 C48 121.3(4) . . ? C47 C45 C46 109.0(4) . . ? C47 C45 C40 113.4(4) . . ? C46 C45 C40 110.9(4) . . ? C44 C48 C49 109.7(4) . . ? C44 C48 C50 113.4(4) . . ? C49 C48 C50 111.3(4) . . ? C56 C51 C52 121.8(4) . . ? C56 C51 N5 116.2(4) . . ? C52 C51 N5 121.7(4) . . ? C53 C52 C51 117.5(4) . . ? C53 C52 C57 121.2(4) . . ? C51 C52 C57 121.4(4) . . ? C54 C53 C52 121.4(5) . . ? C55 C54 C53 120.2(5) . . ? C54 C55 C56 121.5(5) . . ? C55 C56 C51 117.6(5) . . ? C55 C56 C60 122.0(5) . . ? C51 C56 C60 120.3(4) . . ? C58 C57 C59 109.2(4) . . ? C58 C57 C52 113.8(4) . . ? C59 C57 C52 112.6(3) . . ? C61 C60 C56 114.2(6) . . ? C61 C60 C62 110.2(6) . . ? C56 C60 C62 111.1(5) . . ? N6 C63 C68 115.9(3) . . ? N6 C63 C64 115.1(3) . . ? C68 C63 C64 108.8(4) . . ? C65 C64 C63 109.3(4) . . ? C66 C65 C64 110.7(4) . . ? C65 C66 C67 111.8(4) . . ? C66 C67 C68 110.9(4) . . ? C63 C68 C67 109.2(4) . . ? N6 C69 C74 116.0(3) . . ? N6 C69 C70 113.2(4) . . ? C74 C69 C70 109.4(4) . . ? C69 C70 C71 108.3(4) . . ? C72 C71 C70 112.2(4) . . ? C71 C72 C73 111.1(4) . . ? C72 C73 C74 110.6(4) . . ? C69 C74 C73 109.8(4) . . ? C80 C75 C76 113.9(4) . . ? C80 C75 Pt1 123.1(3) . . ? C76 C75 Pt1 122.8(3) . . ? F1 C76 C77 116.4(4) . . ? F1 C76 C75 120.2(4) . . ? C77 C76 C75 123.5(4) . . ? F2 C77 C76 119.5(4) . . ? F2 C77 C78 119.3(4) . . ? C76 C77 C78 121.3(4) . . ? O1 C78 C79 120.2(4) . . ? O1 C78 C77 123.6(4) . . ? C79 C78 C77 116.1(4) . . ? F3 C79 C80 119.6(4) . . ? F3 C79 C78 119.2(4) . . ? C80 C79 C78 121.2(4) . . ? F4 C80 C79 116.4(4) . . ? F4 C80 C75 119.6(4) . . ? C79 C80 C75 124.0(4) . . ? C87 C82 C83 113.0(4) . . ? C87 C82 Pt1 122.3(3) . . ? C83 C82 Pt1 124.6(3) . . ? F5 C83 C84 116.4(4) . . ? F5 C83 C82 119.5(4) . . ? C84 C83 C82 124.1(4) . . ? F6 C84 C83 119.6(4) . . ? F6 C84 C85 119.5(4) . . ? C83 C84 C85 120.9(4) . . ? O2 C85 C86 119.4(4) . . ? O2 C85 C84 124.2(4) . . ? C86 C85 C84 116.3(4) . . ? F7 C86 C87 120.0(4) . . ? F7 C86 C85 118.8(4) . . ? C87 C86 C85 121.2(4) . . ? F8 C87 C86 116.3(4) . . ? F8 C87 C82 119.2(4) . . ? C86 C87 C82 124.5(4) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.946 _refine_diff_density_min -0.811 _refine_diff_density_rms 0.100 # Attachment 'cmpd7.CIF' data_compound7 _database_code_depnum_ccdc_archive 'CCDC 712763' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C88 H121 F6 Ga2 N6 O0.50 Pt' _chemical_formula_weight 1719.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 17.641(4) _cell_length_b 14.885(3) _cell_length_c 17.058(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4479.1(15) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.275 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1778 _exptl_absorpt_coefficient_mu 2.212 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.652 _exptl_absorpt_correction_T_max 0.807 _exptl_absorpt_process_details 'Sortav, Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 98324 _diffrn_reflns_av_R_equivalents 0.1004 _diffrn_reflns_av_sigmaI/netI 0.0384 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 25.99 _reflns_number_total 8793 _reflns_number_gt 7775 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.Half a molecule of diethyl ether in the asymmetric unit of crystal lattice was isotropically refined with a 50% occupancy of each atomic site. The other half of the molecule was generated by a 2-fold rotation axis. The atoms of one cyclohexyl group of the complex were found to be disordered over two sites. This disorder was successfully modelled. ; _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^)+(0.0372P)^2^+5.2449P] 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 0.022(8) _refine_ls_number_reflns 8793 _refine_ls_number_parameters 530 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0444 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0868 _refine_ls_wR_factor_gt 0.0824 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.072 _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 1.0000 1.0000 0.247244(17) 0.02851(7) Uani 1 2 d S . . Ga1 Ga 0.88004(2) 0.93202(3) 0.24918(4) 0.03396(11) Uani 1 1 d . . . F1 F 0.9816(3) 1.1474(2) 0.11389(18) 0.0791(12) Uani 1 1 d . . . O1 O 1.0000 1.0000 0.7332(13) 0.154(8) Uiso 0.50 2 d SPD . . N1 N 0.8077(2) 0.8496(3) 0.1973(2) 0.0385(10) Uani 1 1 d . . . C1 C 0.7543(2) 0.8634(3) 0.2536(3) 0.0351(9) Uani 1 1 d . A . F2 F 0.9114(2) 1.1203(2) 0.37703(19) 0.0707(11) Uani 1 1 d . . . N2 N 0.7830(2) 0.9222(3) 0.3070(2) 0.0349(9) Uani 1 1 d . . . C2 C 0.8192(3) 0.7733(4) 0.1482(3) 0.0451(13) Uani 1 1 d . . . F3 F 0.8414(2) 1.3752(2) 0.2338(3) 0.0982(16) Uani 1 1 d . . . N3 N 0.6840(2) 0.8255(3) 0.2570(3) 0.0434(9) Uani 1 1 d . . . C3 C 0.8375(4) 0.6899(4) 0.1807(4) 0.0586(17) Uani 1 1 d . . . C4 C 0.8562(5) 0.6195(5) 0.1285(4) 0.081(2) Uani 1 1 d . . . H4 H 0.8683 0.5617 0.1484 0.098 Uiso 1 1 calc R . . C5 C 0.8567(6) 0.6344(6) 0.0486(5) 0.100(3) Uani 1 1 d . . . H5 H 0.8703 0.5868 0.0143 0.120 Uiso 1 1 calc R . . C6 C 0.8382(4) 0.7165(5) 0.0179(4) 0.075(2) Uani 1 1 d . . . H6 H 0.8383 0.7248 -0.0374 0.089 Uiso 1 1 calc R . . C7 C 0.8191(3) 0.7881(4) 0.0671(3) 0.0520(15) Uani 1 1 d . . . C8 C 0.8409(4) 0.6735(4) 0.2690(4) 0.0609(19) Uani 1 1 d . . . H8 H 0.8027 0.7145 0.2934 0.073 Uiso 1 1 calc R . . C9 C 0.8202(5) 0.5780(5) 0.2946(5) 0.095(3) Uani 1 1 d U . . H9A H 0.7796 0.5549 0.2610 0.142 Uiso 1 1 calc R . . H9B H 0.8030 0.5788 0.3492 0.142 Uiso 1 1 calc R . . H9C H 0.8649 0.5392 0.2899 0.142 Uiso 1 1 calc R . . C10 C 0.9187(4) 0.6996(5) 0.3031(5) 0.085(2) Uani 1 1 d . . . H10A H 0.9576 0.6588 0.2827 0.127 Uiso 1 1 calc R . . H10B H 0.9171 0.6953 0.3604 0.127 Uiso 1 1 calc R . . H10C H 0.9310 0.7614 0.2878 0.127 Uiso 1 1 calc R . . C11 C 0.8002(4) 0.8795(6) 0.0336(4) 0.063(2) Uani 1 1 d . . . H11 H 0.7653 0.9096 0.0716 0.076 Uiso 1 1 calc R . . C12 C 0.7585(5) 0.8743(8) -0.0452(4) 0.108(4) Uani 1 1 d . . . H12A H 0.7948 0.8608 -0.0870 0.162 Uiso 1 1 calc R . . H12B H 0.7338 0.9319 -0.0560 0.162 Uiso 1 1 calc R . . H12C H 0.7201 0.8267 -0.0429 0.162 Uiso 1 1 calc R . . C13 C 0.8696(4) 0.9372(6) 0.0271(4) 0.069(2) Uani 1 1 d . . . H13A H 0.8920 0.9454 0.0792 0.103 Uiso 1 1 calc R . . H13B H 0.8556 0.9958 0.0053 0.103 Uiso 1 1 calc R . . H13C H 0.9065 0.9080 -0.0075 0.103 Uiso 1 1 calc R . . C14 C 0.7447(3) 0.9889(3) 0.3520(2) 0.0342(10) Uani 1 1 d . . . C15 C 0.7585(3) 0.9903(3) 0.4322(3) 0.0426(12) Uani 1 1 d . . . C16 C 0.7288(4) 1.0626(4) 0.4761(3) 0.0558(15) Uani 1 1 d . . . H16 H 0.7379 1.0652 0.5310 0.067 Uiso 1 1 calc R . . C17 C 0.6872(4) 1.1292(4) 0.4409(4) 0.0634(17) Uani 1 1 d . . . H17 H 0.6678 1.1774 0.4714 0.076 Uiso 1 1 calc R . . C18 C 0.6735(4) 1.1263(4) 0.3621(4) 0.0557(15) Uani 1 1 d . . . H18 H 0.6439 1.1723 0.3386 0.067 Uiso 1 1 calc R . . C19 C 0.7021(3) 1.0571(4) 0.3152(3) 0.0441(13) Uani 1 1 d . . . C20 C 0.8029(4) 0.9158(4) 0.4710(3) 0.0491(16) Uani 1 1 d . . . H20 H 0.7969 0.8607 0.4380 0.059 Uiso 1 1 calc R . . C21 C 0.7708(5) 0.8936(5) 0.5539(3) 0.069(2) Uani 1 1 d . . . H21A H 0.7807 0.9441 0.5894 0.103 Uiso 1 1 calc R . . H21B H 0.7954 0.8394 0.5743 0.103 Uiso 1 1 calc R . . H21C H 0.7160 0.8836 0.5503 0.103 Uiso 1 1 calc R . . C22 C 0.8890(4) 0.9376(5) 0.4749(4) 0.0654(19) Uani 1 1 d . . . H22A H 0.9085 0.9470 0.4218 0.098 Uiso 1 1 calc R . . H22B H 0.9160 0.8874 0.4995 0.098 Uiso 1 1 calc R . . H22C H 0.8967 0.9922 0.5060 0.098 Uiso 1 1 calc R . . C23 C 0.6881(3) 1.0583(4) 0.2263(3) 0.0500(14) Uani 1 1 d . . . H23 H 0.6898 0.9947 0.2076 0.060 Uiso 1 1 calc R . . C24 C 0.7509(4) 1.1098(5) 0.1832(4) 0.0673(18) Uani 1 1 d . . . H24A H 0.7420 1.1068 0.1266 0.101 Uiso 1 1 calc R . . H24B H 0.8002 1.0828 0.1954 0.101 Uiso 1 1 calc R . . H24C H 0.7507 1.1728 0.2001 0.101 Uiso 1 1 calc R . . C25 C 0.6123(4) 1.0956(5) 0.2045(4) 0.0708(19) Uani 1 1 d . . . H25A H 0.5736 1.0709 0.2395 0.106 Uiso 1 1 calc R . . H25B H 0.6005 1.0793 0.1502 0.106 Uiso 1 1 calc R . . H25C H 0.6133 1.1612 0.2095 0.106 Uiso 1 1 calc R . . C26 C 0.6546(15) 0.7782(19) 0.183(2) 0.048(7) Uani 0.48(4) 1 d PD A 1 H26 H 0.6887 0.7957 0.1387 0.057 Uiso 0.48(4) 1 calc PR A 1 C27 C 0.5768(10) 0.820(2) 0.1669(10) 0.057(6) Uani 0.48(4) 1 d PD A 1 H27A H 0.5791 0.8862 0.1695 0.068 Uiso 0.48(4) 1 calc PR A 1 H27B H 0.5386 0.7979 0.2048 0.068 Uiso 0.48(4) 1 calc PR A 1 C28 C 0.5582(12) 0.787(3) 0.0817(10) 0.093(12) Uani 0.48(4) 1 d PD A 1 H28A H 0.5077 0.8098 0.0660 0.111 Uiso 0.48(4) 1 calc PR A 1 H28B H 0.5962 0.8115 0.0447 0.111 Uiso 0.48(4) 1 calc PR A 1 C29 C 0.5587(16) 0.683(3) 0.0777(13) 0.090(12) Uani 0.48(4) 1 d PD A 1 H29A H 0.5463 0.6644 0.0235 0.107 Uiso 0.48(4) 1 calc PR A 1 H29B H 0.5185 0.6596 0.1126 0.107 Uiso 0.48(4) 1 calc PR A 1 C30 C 0.635(2) 0.6407(19) 0.1014(12) 0.089(8) Uani 0.48(4) 1 d PD A 1 H30A H 0.6755 0.6592 0.0646 0.107 Uiso 0.48(4) 1 calc PR A 1 H30B H 0.6314 0.5744 0.1010 0.107 Uiso 0.48(4) 1 calc PR A 1 C31 C 0.6528(16) 0.6753(17) 0.1859(12) 0.060(6) Uani 0.48(4) 1 d PD A 1 H31A H 0.6132 0.6547 0.2229 0.072 Uiso 0.48(4) 1 calc PR A 1 H31B H 0.7023 0.6518 0.2038 0.072 Uiso 0.48(4) 1 calc PR A 1 C32 C 0.6447(3) 0.8200(4) 0.3352(3) 0.0410(15) Uani 1 1 d . A . H32 H 0.6805 0.8486 0.3732 0.049 Uiso 1 1 calc R . . C33 C 0.6346(4) 0.7241(5) 0.3646(4) 0.0658(19) Uani 1 1 d . . . H33A H 0.5956 0.6931 0.3329 0.079 Uiso 1 1 calc R A . H33B H 0.6829 0.6907 0.3591 0.079 Uiso 1 1 calc R . . C34 C 0.6105(4) 0.7256(5) 0.4505(3) 0.0626(18) Uani 1 1 d . A . H34A H 0.6008 0.6634 0.4685 0.075 Uiso 1 1 calc R . . H34B H 0.6521 0.7507 0.4827 0.075 Uiso 1 1 calc R . . C35 C 0.5395(4) 0.7817(5) 0.4617(4) 0.0610(18) Uani 1 1 d . . . H35A H 0.4962 0.7513 0.4360 0.073 Uiso 1 1 calc R A . H35B H 0.5280 0.7863 0.5184 0.073 Uiso 1 1 calc R . . C36 C 0.5481(4) 0.8735(5) 0.4285(4) 0.0625(19) Uani 1 1 d . A . H36A H 0.5865 0.9068 0.4594 0.075 Uiso 1 1 calc R . . H36B H 0.4993 0.9059 0.4332 0.075 Uiso 1 1 calc R . . C37 C 0.5723(4) 0.8720(5) 0.3429(4) 0.0489(16) Uani 1 1 d . . . H37A H 0.5322 0.8436 0.3107 0.059 Uiso 1 1 calc R A . H37B H 0.5798 0.9342 0.3238 0.059 Uiso 1 1 calc R . . C38 C 0.9494(2) 1.1263(2) 0.2450(4) 0.0350(9) Uani 1 1 d . . . C39 C 0.9464(3) 1.1789(4) 0.1799(3) 0.0445(14) Uani 1 1 d . . . C40 C 0.9119(4) 1.2620(4) 0.1721(4) 0.0607(18) Uani 1 1 d . . . H40 H 0.9125 1.2946 0.1242 0.073 Uiso 1 1 calc R . . C41 C 0.8773(4) 1.2936(4) 0.2370(5) 0.0652(19) Uani 1 1 d . . . C42 C 0.8766(4) 1.2483(4) 0.3060(4) 0.0627(18) Uani 1 1 d . . . H42 H 0.8526 1.2721 0.3513 0.075 Uiso 1 1 calc R . . C43 C 0.9127(3) 1.1649(4) 0.3073(3) 0.0446(14) Uani 1 1 d . . . C44 C 0.9353(10) 0.9337(14) 0.7136(12) 0.149(9) Uiso 0.50 1 d PD . . H44A H 0.9054 0.9669 0.6739 0.179 Uiso 0.50 1 calc PR . . H44B H 0.9616 0.8859 0.6839 0.179 Uiso 0.50 1 calc PR . . C45 C 0.8756(6) 0.8828(8) 0.7580(9) 0.068(3) Uiso 0.50 1 d PD . . H45A H 0.8999 0.8379 0.7917 0.102 Uiso 0.50 1 calc PR . . H45B H 0.8417 0.8526 0.7209 0.102 Uiso 0.50 1 calc PR . . H45C H 0.8463 0.9246 0.7904 0.102 Uiso 0.50 1 calc PR . . C27A C 0.5840(14) 0.8627(19) 0.1486(13) 0.073(6) Uani 0.52(4) 1 d PD A 2 H27C H 0.6037 0.9250 0.1477 0.088 Uiso 0.52(4) 1 calc PR A 2 H27D H 0.5401 0.8624 0.1848 0.088 Uiso 0.52(4) 1 calc PR A 2 C28A C 0.5528(15) 0.842(2) 0.0647(12) 0.083(7) Uani 0.52(4) 1 d PD A 2 H28C H 0.5072 0.8789 0.0541 0.100 Uiso 0.52(4) 1 calc PR A 2 H28D H 0.5916 0.8565 0.0247 0.100 Uiso 0.52(4) 1 calc PR A 2 C29A C 0.5328(11) 0.743(2) 0.0609(13) 0.077(8) Uani 0.52(4) 1 d PD A 2 H29C H 0.5191 0.7265 0.0064 0.092 Uiso 0.52(4) 1 calc PR A 2 H29D H 0.4882 0.7308 0.0946 0.092 Uiso 0.52(4) 1 calc PR A 2 C30A C 0.6000(14) 0.6840(18) 0.0882(12) 0.076(9) Uani 0.52(4) 1 d PD A 2 H30C H 0.6435 0.6935 0.0525 0.092 Uiso 0.52(4) 1 calc PR A 2 H30D H 0.5854 0.6199 0.0850 0.092 Uiso 0.52(4) 1 calc PR A 2 C31A C 0.6249(14) 0.7057(16) 0.1733(12) 0.056(6) Uani 0.52(4) 1 d PD A 2 H31C H 0.5834 0.6894 0.2097 0.067 Uiso 0.52(4) 1 calc PR A 2 H31D H 0.6695 0.6683 0.1868 0.067 Uiso 0.52(4) 1 calc PR A 2 C26A C 0.6451(17) 0.8040(16) 0.185(2) 0.054(7) Uani 0.52(4) 1 d PD A 2 H26A H 0.6870 0.8112 0.1463 0.064 Uiso 0.52(4) 1 calc PR A 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 0.02606(10) 0.02798(10) 0.03149(11) 0.000 0.000 -0.00339(9) Ga1 0.0295(2) 0.0331(2) 0.0392(2) -0.0033(3) 0.0009(3) -0.00522(18) F1 0.127(4) 0.062(2) 0.0480(18) 0.0200(16) 0.024(2) 0.030(2) N1 0.033(2) 0.045(2) 0.038(2) -0.0105(19) 0.0039(18) -0.013(2) C1 0.033(2) 0.041(2) 0.032(2) -0.005(3) 0.005(3) -0.0092(17) F2 0.102(3) 0.064(2) 0.0462(19) -0.0068(17) 0.0224(19) 0.015(2) N2 0.032(2) 0.038(2) 0.035(2) -0.0081(18) 0.0027(17) -0.0061(18) C2 0.038(3) 0.051(3) 0.047(3) -0.021(3) 0.013(2) -0.018(2) F3 0.112(3) 0.0451(18) 0.137(4) -0.009(3) -0.019(3) 0.0377(19) N3 0.0364(19) 0.057(2) 0.037(2) -0.017(3) 0.008(2) -0.0160(17) C3 0.066(4) 0.044(4) 0.065(4) -0.020(3) 0.026(3) -0.021(3) C4 0.115(6) 0.057(4) 0.072(4) -0.026(4) 0.042(4) -0.018(4) C5 0.150(9) 0.077(5) 0.073(5) -0.042(4) 0.049(5) -0.027(6) C6 0.087(5) 0.087(6) 0.050(4) -0.025(4) 0.027(3) -0.028(4) C7 0.043(3) 0.070(4) 0.043(3) -0.019(3) 0.014(3) -0.018(3) C8 0.078(4) 0.038(3) 0.067(5) -0.010(3) 0.037(4) -0.011(3) C9 0.119(5) 0.066(4) 0.099(5) 0.002(4) 0.037(4) -0.027(4) C10 0.082(5) 0.083(5) 0.088(6) 0.032(4) 0.001(4) -0.010(4) C11 0.042(4) 0.107(6) 0.041(3) -0.015(4) 0.005(3) -0.003(4) C12 0.089(7) 0.185(11) 0.051(4) -0.017(5) -0.008(4) 0.009(8) C13 0.057(4) 0.087(5) 0.062(4) 0.009(4) 0.004(3) -0.001(4) C14 0.036(2) 0.034(3) 0.033(2) -0.004(2) 0.0070(19) -0.004(2) C15 0.053(3) 0.037(3) 0.038(2) -0.005(2) 0.001(2) -0.007(3) C16 0.077(4) 0.049(3) 0.041(3) -0.011(3) 0.009(3) -0.008(3) C17 0.087(5) 0.042(3) 0.061(4) -0.009(3) 0.018(3) 0.014(3) C18 0.060(4) 0.042(3) 0.065(4) 0.000(3) 0.009(3) 0.007(3) C19 0.037(3) 0.051(3) 0.044(3) 0.001(3) 0.001(2) 0.000(3) C20 0.068(4) 0.043(3) 0.036(3) -0.001(2) -0.003(3) -0.005(3) C21 0.098(6) 0.067(4) 0.040(3) 0.003(3) 0.001(4) -0.004(4) C22 0.073(5) 0.057(4) 0.066(4) 0.001(3) -0.022(4) 0.006(4) C23 0.039(3) 0.065(4) 0.046(3) 0.005(3) -0.002(2) 0.002(3) C24 0.049(4) 0.094(5) 0.059(4) 0.025(4) -0.008(3) -0.003(4) C25 0.043(3) 0.100(5) 0.069(4) 0.021(4) -0.009(3) 0.007(4) C26 0.022(8) 0.086(17) 0.036(9) -0.043(12) 0.005(6) -0.010(11) C27 0.040(9) 0.100(17) 0.030(8) -0.011(8) -0.009(6) -0.026(10) C28 0.036(9) 0.22(4) 0.025(9) -0.005(15) -0.011(7) -0.025(18) C29 0.055(15) 0.17(3) 0.042(9) -0.029(14) 0.015(10) -0.069(18) C30 0.11(2) 0.074(14) 0.080(12) -0.034(11) 0.008(13) -0.026(14) C31 0.069(15) 0.066(14) 0.046(8) -0.008(9) -0.007(9) -0.030(10) C32 0.037(3) 0.053(4) 0.033(3) -0.009(2) 0.013(2) -0.014(3) C33 0.075(5) 0.065(4) 0.057(4) -0.006(3) 0.016(4) 0.003(4) C34 0.076(5) 0.064(4) 0.048(3) 0.003(3) 0.022(3) 0.006(4) C35 0.065(4) 0.060(4) 0.058(4) 0.002(3) 0.022(3) -0.005(4) C36 0.058(4) 0.062(4) 0.067(4) 0.000(3) 0.030(3) 0.002(3) C37 0.042(3) 0.049(4) 0.056(4) 0.006(3) 0.019(3) -0.002(3) C38 0.035(2) 0.0240(18) 0.046(3) -0.006(3) -0.008(3) 0.0012(16) C39 0.053(4) 0.039(3) 0.042(3) 0.001(2) 0.003(3) 0.005(3) C40 0.073(5) 0.046(4) 0.064(4) 0.011(3) -0.008(3) 0.010(3) C41 0.065(3) 0.033(3) 0.098(6) -0.005(4) -0.007(5) 0.018(3) C42 0.068(5) 0.049(4) 0.071(4) -0.021(3) 0.004(4) 0.016(4) C43 0.050(4) 0.037(3) 0.047(3) -0.007(2) 0.003(3) 0.001(3) C27A 0.072(13) 0.098(18) 0.051(10) -0.001(10) 0.005(9) -0.006(12) C28A 0.082(13) 0.13(2) 0.041(10) -0.006(11) -0.021(9) -0.018(14) C29A 0.047(10) 0.12(2) 0.061(11) -0.050(13) -0.008(8) -0.036(12) C30A 0.061(14) 0.088(19) 0.080(13) -0.061(13) 0.016(12) -0.045(13) C31A 0.052(12) 0.058(13) 0.057(10) -0.023(9) 0.003(8) -0.029(9) C26A 0.044(14) 0.054(11) 0.062(14) -0.024(10) 0.019(10) -0.017(9) _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 C38 2.082(4) . ? Pt1 C38 2.082(4) 2_775 ? Pt1 Ga1 2.3459(6) . ? Pt1 Ga1 2.3459(6) 2_775 ? Ga1 N1 1.980(4) . ? Ga1 N2 1.982(4) . ? F1 C39 1.369(6) . ? O1 C44 1.545(12) . ? O1 C44 1.545(12) 2_775 ? N1 C1 1.361(6) . ? N1 C2 1.425(6) . ? C1 N2 1.361(6) . ? C1 N3 1.363(5) . ? F2 C43 1.362(7) . ? N2 C14 1.423(6) . ? C2 C3 1.399(9) . ? C2 C7 1.401(8) . ? F3 C41 1.371(6) . ? N3 C26 1.54(3) . ? N3 C32 1.506(7) . ? N3 C26A 1.44(3) . ? C3 C4 1.414(8) . ? C3 C8 1.527(10) . ? C4 C5 1.381(10) . ? C5 C6 1.369(12) . ? C6 C7 1.398(9) . ? C7 C11 1.512(10) . ? C8 C9 1.531(9) . ? C8 C10 1.541(10) . ? C11 C13 1.499(10) . ? C11 C12 1.535(9) . ? C14 C15 1.391(6) . ? C14 C19 1.411(7) . ? C15 C16 1.412(7) . ? C15 C20 1.511(8) . ? C16 C17 1.373(9) . ? C17 C18 1.366(9) . ? C18 C19 1.398(8) . ? C19 C23 1.536(8) . ? C20 C22 1.554(10) . ? C20 C21 1.560(8) . ? C23 C25 1.494(8) . ? C23 C24 1.535(8) . ? C26 C31 1.533(18) . ? C26 C27 1.530(17) . ? C27 C28 1.568(15) . ? C28 C29 1.548(18) . ? C29 C30 1.542(17) . ? C30 C31 1.561(17) . ? C32 C37 1.500(9) . ? C32 C33 1.523(9) . ? C33 C34 1.525(8) . ? C34 C35 1.519(10) . ? C35 C36 1.487(9) . ? C36 C37 1.522(8) . ? C38 C39 1.359(8) . ? C38 C43 1.371(8) . ? C39 C40 1.385(8) . ? C40 C41 1.349(10) . ? C41 C42 1.357(10) . ? C42 C43 1.395(8) . ? C44 C45 1.502(12) . ? C27A C26A 1.524(18) . ? C27A C28A 1.564(16) . ? C28A C29A 1.521(18) . ? C29A C30A 1.546(17) . ? C30A C31A 1.551(15) . ? C31A C26A 1.519(17) . ? 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 C38 Pt1 C38 177.9(3) . 2_775 ? C38 Pt1 Ga1 90.20(11) . . ? C38 Pt1 Ga1 89.83(11) 2_775 . ? C38 Pt1 Ga1 89.83(11) . 2_775 ? C38 Pt1 Ga1 90.20(11) 2_775 2_775 ? Ga1 Pt1 Ga1 178.39(4) . 2_775 ? N1 Ga1 N2 67.64(16) . . ? N1 Ga1 Pt1 147.45(12) . . ? N2 Ga1 Pt1 144.90(11) . . ? C44 O1 C44 155(2) . 2_775 ? C1 N1 C2 129.4(4) . . ? C1 N1 Ga1 92.1(3) . . ? C2 N1 Ga1 131.6(3) . . ? N2 C1 N1 108.2(3) . . ? N2 C1 N3 125.1(5) . . ? N1 C1 N3 126.6(5) . . ? C1 N2 C14 129.3(4) . . ? C1 N2 Ga1 92.0(3) . . ? C14 N2 Ga1 128.8(3) . . ? C3 C2 C7 122.1(5) . . ? C3 C2 N1 120.5(5) . . ? C7 C2 N1 117.1(5) . . ? C1 N3 C26 117.5(14) . . ? C1 N3 C32 118.6(5) . . ? C26 N3 C32 123.2(14) . . ? C1 N3 C26A 119.4(15) . . ? C26 N3 C26A 15.8(14) . . ? C32 N3 C26A 121.4(15) . . ? C2 C3 C4 117.6(6) . . ? C2 C3 C8 122.8(5) . . ? C4 C3 C8 119.6(6) . . ? C5 C4 C3 120.3(7) . . ? C6 C5 C4 121.3(7) . . ? C5 C6 C7 120.6(6) . . ? C6 C7 C2 118.2(6) . . ? C6 C7 C11 120.8(6) . . ? C2 C7 C11 121.0(5) . . ? C3 C8 C9 114.9(6) . . ? C3 C8 C10 111.5(5) . . ? C9 C8 C10 109.8(6) . . ? C13 C11 C7 111.3(6) . . ? C13 C11 C12 110.9(7) . . ? C7 C11 C12 113.0(7) . . ? C15 C14 C19 121.3(5) . . ? C15 C14 N2 117.3(4) . . ? C19 C14 N2 121.0(4) . . ? C14 C15 C16 118.0(5) . . ? C14 C15 C20 120.7(5) . . ? C16 C15 C20 121.3(4) . . ? C17 C16 C15 121.1(5) . . ? C18 C17 C16 120.1(6) . . ? C17 C18 C19 121.5(6) . . ? C18 C19 C14 117.9(5) . . ? C18 C19 C23 119.9(5) . . ? C14 C19 C23 122.2(5) . . ? C15 C20 C22 111.9(5) . . ? C15 C20 C21 111.3(5) . . ? C22 C20 C21 111.1(6) . . ? C25 C23 C24 109.9(5) . . ? C25 C23 C19 113.2(5) . . ? C24 C23 C19 111.3(5) . . ? N3 C26 C31 116(2) . . ? N3 C26 C27 105.3(17) . . ? C31 C26 C27 113.1(18) . . ? C26 C27 C28 103.2(18) . . ? C29 C28 C27 110.5(15) . . ? C28 C29 C30 113.8(15) . . ? C29 C30 C31 106.4(16) . . ? C26 C31 C30 107.6(18) . . ? C37 C32 N3 116.1(5) . . ? C37 C32 C33 110.8(5) . . ? N3 C32 C33 113.4(5) . . ? C34 C33 C32 109.6(5) . . ? C35 C34 C33 111.1(6) . . ? C36 C35 C34 111.8(6) . . ? C35 C36 C37 112.4(6) . . ? C32 C37 C36 109.2(6) . . ? C39 C38 C43 111.9(4) . . ? C39 C38 Pt1 123.5(4) . . ? C43 C38 Pt1 124.5(4) . . ? C38 C39 F1 117.2(5) . . ? C38 C39 C40 127.7(6) . . ? F1 C39 C40 115.2(5) . . ? C41 C40 C39 115.5(6) . . ? C40 C41 C42 122.9(5) . . ? C40 C41 F3 119.0(7) . . ? C42 C41 F3 118.1(7) . . ? C41 C42 C43 116.9(6) . . ? F2 C43 C38 118.8(5) . . ? F2 C43 C42 116.1(5) . . ? C38 C43 C42 125.1(6) . . ? C45 C44 O1 137.0(16) . . ? C26A C27A C28A 121(2) . . ? C29A C28A C27A 108.2(14) . . ? C28A C29A C30A 111.0(14) . . ? C29A C30A C31A 112.5(13) . . ? C26A C31A C30A 113.1(19) . . ? C27A C26A N3 124(2) . . ? C27A C26A C31A 109(2) . . ? N3 C26A C31A 116(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.916 _refine_diff_density_min -0.483 _refine_diff_density_rms 0.075 # Attachment 'cmpd8.CIF' data_compound8 _database_code_depnum_ccdc_archive 'CCDC 712764' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C88 H119 F8 In2 N6 O0.50 Pt' _chemical_formula_weight 1845.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.819(4) _cell_length_b 18.416(4) _cell_length_c 24.336(5) _cell_angle_alpha 90.00 _cell_angle_beta 107.61(3) _cell_angle_gamma 90.00 _cell_volume 8466(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3764 _exptl_absorpt_coefficient_mu 2.253 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.755 _exptl_absorpt_correction_T_max 0.835 _exptl_absorpt_process_details 'Sortav, Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28916 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_sigmaI/netI 0.0716 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14858 _reflns_number_gt 11020 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.Half a molecule of diethyl ether was located in the asymmetric unit of crystal lattice. The two carbon atoms of this molecule were found to be disordered over two sites. This disorder was successfully modelled and the carbon and oxygen atoms of the ether molecule refined isotropically. ; _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^)+(0.0146P)^2^+9.3914P] 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 14858 _refine_ls_number_parameters 963 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.0765 _refine_ls_wR_factor_gt 0.0697 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.254325(11) 0.064435(10) 0.264003(8) 0.02690(6) Uani 1 1 d . . . In1 In 0.27079(2) 0.174242(18) 0.328021(14) 0.02993(10) Uani 1 1 d . . . In2 In 0.237208(18) -0.057723(17) 0.214850(13) 0.02411(9) Uani 1 1 d . . . F1 F 0.08635(15) 0.01675(17) 0.22105(12) 0.0493(8) Uani 1 1 d . . . F2 F -0.02706(18) 0.0777(2) 0.14773(13) 0.0681(11) Uani 1 1 d . . . F3 F 0.1139(2) 0.26789(17) 0.11450(13) 0.0789(12) Uani 1 1 d . . . F4 F 0.22765(19) 0.20938(16) 0.18886(12) 0.0594(10) Uani 1 1 d . . . F5 F 0.3000(2) -0.0168(2) 0.38898(14) 0.0776(12) Uani 1 1 d . . . F6 F 0.4251(3) -0.0562(2) 0.45983(19) 0.1173(17) Uani 1 1 d U . . F7 F 0.5353(3) 0.0286(3) 0.3257(2) 0.1188(16) Uani 1 1 d U . . F8 F 0.4108(2) 0.0668(2) 0.25456(18) 0.0830(12) Uani 1 1 d . . . O1 O 0.0000 0.0000 0.5000 0.0714(18) Uiso 1 2 d SD . . N1 N 0.28530(19) 0.29118(18) 0.33694(14) 0.0220(9) Uani 1 1 d . . . N2 N 0.2774(2) 0.22444(19) 0.41102(14) 0.0251(9) Uani 1 1 d . . . N3 N 0.2937(2) 0.35426(19) 0.42517(14) 0.0231(9) Uani 1 1 d . . . N4 N 0.23162(19) -0.14271(18) 0.14969(14) 0.0200(9) Uani 1 1 d . . . N5 N 0.2207(2) -0.17002(19) 0.23579(14) 0.0225(9) Uani 1 1 d . . . N6 N 0.2043(2) -0.26775(19) 0.16749(15) 0.0251(9) Uani 1 1 d . . . C1 C 0.2852(2) 0.2926(2) 0.39277(18) 0.0235(11) Uani 1 1 d . . . C2 C 0.2559(2) 0.3424(2) 0.29207(17) 0.0210(11) Uani 1 1 d . . . C3 C 0.1832(3) 0.3615(2) 0.27600(18) 0.0266(12) Uani 1 1 d . . . C4 C 0.1560(3) 0.4012(3) 0.2257(2) 0.0381(14) Uani 1 1 d . . . H4 H 0.1072 0.4137 0.2138 0.046 Uiso 1 1 calc R . . C5 C 0.1979(3) 0.4230(3) 0.1925(2) 0.0446(15) Uani 1 1 d . . . H5 H 0.1775 0.4490 0.1577 0.053 Uiso 1 1 calc R . . C6 C 0.2685(3) 0.4072(3) 0.2098(2) 0.0385(14) Uani 1 1 d . . . H6 H 0.2972 0.4247 0.1877 0.046 Uiso 1 1 calc R . . C7 C 0.2997(3) 0.3659(3) 0.25908(19) 0.0293(12) Uani 1 1 d . . . C8 C 0.1351(3) 0.3353(3) 0.3098(2) 0.0313(12) Uani 1 1 d . . . H8 H 0.1653 0.3282 0.3506 0.038 Uiso 1 1 calc R . . C9 C 0.1017(3) 0.2620(3) 0.2882(2) 0.0449(15) Uani 1 1 d . . . H9A H 0.0708 0.2670 0.2485 0.067 Uiso 1 1 calc R . . H9B H 0.0738 0.2452 0.3128 0.067 Uiso 1 1 calc R . . H9C H 0.1391 0.2266 0.2894 0.067 Uiso 1 1 calc R . . C10 C 0.0776(3) 0.3901(3) 0.3111(2) 0.0472(15) Uani 1 1 d . . . H10A H 0.0996 0.4368 0.3255 0.071 Uiso 1 1 calc R . . H10B H 0.0512 0.3722 0.3365 0.071 Uiso 1 1 calc R . . H10C H 0.0452 0.3964 0.2720 0.071 Uiso 1 1 calc R . . C11 C 0.3772(3) 0.3450(3) 0.2758(2) 0.0396(14) Uani 1 1 d . . . H11 H 0.3936 0.3375 0.3185 0.047 Uiso 1 1 calc R . . C12 C 0.3878(3) 0.2733(3) 0.2477(2) 0.0575(17) Uani 1 1 d . . . H12A H 0.3607 0.2349 0.2593 0.086 Uiso 1 1 calc R . . H12B H 0.4381 0.2605 0.2601 0.086 Uiso 1 1 calc R . . H12C H 0.3712 0.2786 0.2057 0.086 Uiso 1 1 calc R . . C13 C 0.4235(3) 0.4048(3) 0.2620(2) 0.0609(19) Uani 1 1 d . . . H13A H 0.4146 0.4076 0.2202 0.091 Uiso 1 1 calc R . . H13B H 0.4735 0.3935 0.2808 0.091 Uiso 1 1 calc R . . H13C H 0.4119 0.4515 0.2763 0.091 Uiso 1 1 calc R . . C14 C 0.3005(3) 0.1966(2) 0.46842(18) 0.0251(11) Uani 1 1 d . . . C15 C 0.2490(3) 0.1635(3) 0.4891(2) 0.0331(13) Uani 1 1 d . . . C16 C 0.2713(3) 0.1337(3) 0.5444(2) 0.0518(16) Uani 1 1 d . . . H16 H 0.2375 0.1122 0.5600 0.062 Uiso 1 1 calc R . . C17 C 0.3414(4) 0.1353(3) 0.5765(2) 0.0535(17) Uani 1 1 d . . . H17 H 0.3554 0.1148 0.6141 0.064 Uiso 1 1 calc R . . C18 C 0.3917(3) 0.1657(3) 0.5554(2) 0.0419(14) Uani 1 1 d . . . H18 H 0.4399 0.1658 0.5785 0.050 Uiso 1 1 calc R . . C19 C 0.3731(3) 0.1967(2) 0.50061(19) 0.0310(12) Uani 1 1 d . . . C20 C 0.1720(3) 0.1578(3) 0.4520(2) 0.0425(14) Uani 1 1 d . . . H20 H 0.1631 0.1977 0.4228 0.051 Uiso 1 1 calc R . . C21 C 0.1620(3) 0.0861(3) 0.4196(3) 0.0592(18) Uani 1 1 d . . . H21A H 0.1946 0.0837 0.3963 0.089 Uiso 1 1 calc R . . H21B H 0.1131 0.0826 0.3943 0.089 Uiso 1 1 calc R . . H21C H 0.1718 0.0459 0.4472 0.089 Uiso 1 1 calc R . . C22 C 0.1185(3) 0.1660(4) 0.4849(3) 0.0682(19) Uani 1 1 d . . . H22A H 0.1217 0.1241 0.5104 0.102 Uiso 1 1 calc R . . H22B H 0.0707 0.1686 0.4576 0.102 Uiso 1 1 calc R . . H22C H 0.1285 0.2105 0.5080 0.102 Uiso 1 1 calc R . . C23 C 0.4290(3) 0.2247(3) 0.4751(2) 0.0333(13) Uani 1 1 d . . . H23 H 0.4081 0.2663 0.4490 0.040 Uiso 1 1 calc R . . C24 C 0.4486(3) 0.1656(3) 0.4384(2) 0.0436(15) Uani 1 1 d . . . H24A H 0.4717 0.1253 0.4633 0.065 Uiso 1 1 calc R . . H24B H 0.4810 0.1857 0.4189 0.065 Uiso 1 1 calc R . . H24C H 0.4056 0.1480 0.4096 0.065 Uiso 1 1 calc R . . C25 C 0.4951(3) 0.2523(3) 0.5203(2) 0.0463(15) Uani 1 1 d . . . H25A H 0.4814 0.2857 0.5465 0.069 Uiso 1 1 calc R . . H25B H 0.5252 0.2779 0.5013 0.069 Uiso 1 1 calc R . . H25C H 0.5212 0.2112 0.5423 0.069 Uiso 1 1 calc R . . C26 C 0.3309(2) 0.4160(2) 0.40747(19) 0.0248(11) Uani 1 1 d . . . H26 H 0.3356 0.4016 0.3692 0.030 Uiso 1 1 calc R . . C27 C 0.2914(3) 0.4877(3) 0.3969(2) 0.0377(13) Uani 1 1 d . . . H27A H 0.2888 0.5077 0.4339 0.045 Uiso 1 1 calc R . . H27B H 0.2425 0.4798 0.3715 0.045 Uiso 1 1 calc R . . C28 C 0.3292(3) 0.5415(3) 0.3686(2) 0.0532(17) Uani 1 1 d . . . H28A H 0.3281 0.5231 0.3301 0.064 Uiso 1 1 calc R . . H28B H 0.3038 0.5886 0.3631 0.064 Uiso 1 1 calc R . . C29 C 0.4057(3) 0.5531(3) 0.4050(2) 0.0448(15) Uani 1 1 d . . . H29A H 0.4297 0.5848 0.3839 0.054 Uiso 1 1 calc R . . H29B H 0.4067 0.5779 0.4413 0.054 Uiso 1 1 calc R . . C30 C 0.4448(3) 0.4820(3) 0.4188(2) 0.0367(13) Uani 1 1 d . . . H30A H 0.4930 0.4911 0.4452 0.044 Uiso 1 1 calc R . . H30B H 0.4497 0.4608 0.3828 0.044 Uiso 1 1 calc R . . C31 C 0.4072(3) 0.4280(3) 0.4467(2) 0.0372(13) Uani 1 1 d . . . H31A H 0.4064 0.4467 0.4846 0.045 Uiso 1 1 calc R . . H31B H 0.4331 0.3812 0.4529 0.045 Uiso 1 1 calc R . . C32 C 0.2657(3) 0.3573(2) 0.47532(18) 0.0285(12) Uani 1 1 d . . . H32 H 0.2508 0.3066 0.4808 0.034 Uiso 1 1 calc R . . C33 C 0.3208(3) 0.3783(3) 0.53228(19) 0.0432(15) Uani 1 1 d . . . H33A H 0.3629 0.3467 0.5390 0.052 Uiso 1 1 calc R . . H33B H 0.3359 0.4292 0.5301 0.052 Uiso 1 1 calc R . . C34 C 0.2901(3) 0.3703(3) 0.5819(2) 0.0530(17) Uani 1 1 d . . . H34A H 0.3259 0.3850 0.6183 0.064 Uiso 1 1 calc R . . H34B H 0.2779 0.3188 0.5856 0.064 Uiso 1 1 calc R . . C35 C 0.2237(3) 0.4173(3) 0.5724(2) 0.0494(17) Uani 1 1 d . . . H35A H 0.2036 0.4099 0.6046 0.059 Uiso 1 1 calc R . . H35B H 0.2365 0.4692 0.5717 0.059 Uiso 1 1 calc R . . C36 C 0.1694(3) 0.3975(3) 0.5163(2) 0.0475(16) Uani 1 1 d . . . H36A H 0.1278 0.4298 0.5099 0.057 Uiso 1 1 calc R . . H36B H 0.1534 0.3469 0.5185 0.057 Uiso 1 1 calc R . . C37 C 0.1994(3) 0.4044(3) 0.4658(2) 0.0376(13) Uani 1 1 d . . . H37A H 0.2115 0.4558 0.4614 0.045 Uiso 1 1 calc R . . H37B H 0.1632 0.3892 0.4298 0.045 Uiso 1 1 calc R . . C38 C 0.2186(2) -0.1968(2) 0.18328(18) 0.0229(11) Uani 1 1 d . . . C39 C 0.2148(3) -0.1389(2) 0.08866(17) 0.0206(11) Uani 1 1 d . . . C40 C 0.2721(3) -0.1327(2) 0.06588(18) 0.0253(12) Uani 1 1 d . . . C41 C 0.2572(3) -0.1225(2) 0.0067(2) 0.0346(13) Uani 1 1 d . . . H41 H 0.2951 -0.1192 -0.0094 0.042 Uiso 1 1 calc R . . C42 C 0.1875(3) -0.1169(3) -0.0295(2) 0.0369(14) Uani 1 1 d . . . H42 H 0.1781 -0.1108 -0.0699 0.044 Uiso 1 1 calc R . . C43 C 0.1329(3) -0.1203(3) -0.00568(19) 0.0340(13) Uani 1 1 d . . . H43 H 0.0856 -0.1155 -0.0301 0.041 Uiso 1 1 calc R . . C44 C 0.1449(3) -0.1307(2) 0.05336(18) 0.0258(12) Uani 1 1 d . . . C45 C 0.3479(3) -0.1353(3) 0.1051(2) 0.0308(12) Uani 1 1 d . . . H45 H 0.3485 -0.1666 0.1388 0.037 Uiso 1 1 calc R . . C46 C 0.4002(3) -0.1681(3) 0.0771(2) 0.0505(16) Uani 1 1 d . . . H46A H 0.4054 -0.1354 0.0469 0.076 Uiso 1 1 calc R . . H46B H 0.3825 -0.2152 0.0602 0.076 Uiso 1 1 calc R . . H46C H 0.4462 -0.1745 0.1064 0.076 Uiso 1 1 calc R . . C47 C 0.3723(3) -0.0594(3) 0.1284(2) 0.0424(14) Uani 1 1 d . . . H47A H 0.4190 -0.0627 0.1574 0.064 Uiso 1 1 calc R . . H47B H 0.3383 -0.0388 0.1461 0.064 Uiso 1 1 calc R . . H47C H 0.3754 -0.0281 0.0967 0.064 Uiso 1 1 calc R . . C48 C 0.0831(3) -0.1296(3) 0.07791(19) 0.0291(12) Uani 1 1 d . . . H48 H 0.0989 -0.1537 0.1165 0.035 Uiso 1 1 calc R . . C49 C 0.0172(3) -0.1694(3) 0.0414(2) 0.0452(15) Uani 1 1 d . . . H49A H -0.0024 -0.1438 0.0047 0.068 Uiso 1 1 calc R . . H49B H -0.0182 -0.1708 0.0621 0.068 Uiso 1 1 calc R . . H49C H 0.0298 -0.2190 0.0340 0.068 Uiso 1 1 calc R . . C50 C 0.0641(3) -0.0498(3) 0.0872(2) 0.0445(15) Uani 1 1 d . . . H50A H 0.1069 -0.0239 0.1091 0.067 Uiso 1 1 calc R . . H50B H 0.0294 -0.0490 0.1086 0.067 Uiso 1 1 calc R . . H50C H 0.0439 -0.0263 0.0497 0.067 Uiso 1 1 calc R . . C51 C 0.2486(3) -0.2054(2) 0.29030(18) 0.0241(11) Uani 1 1 d . . . C52 C 0.2079(3) -0.2034(3) 0.32876(18) 0.0283(12) Uani 1 1 d . . . C53 C 0.2377(3) -0.2300(3) 0.3840(2) 0.0391(14) Uani 1 1 d . . . H53 H 0.2109 -0.2288 0.4104 0.047 Uiso 1 1 calc R . . C54 C 0.3043(3) -0.2579(3) 0.4014(2) 0.0425(15) Uani 1 1 d . . . H54 H 0.3234 -0.2758 0.4396 0.051 Uiso 1 1 calc R . . C55 C 0.3443(3) -0.2602(3) 0.3640(2) 0.0361(13) Uani 1 1 d . . . H55 H 0.3909 -0.2795 0.3768 0.043 Uiso 1 1 calc R . . C56 C 0.3176(3) -0.2348(2) 0.30771(18) 0.0244(11) Uani 1 1 d . . . C57 C 0.1346(3) -0.1691(3) 0.3120(2) 0.0345(13) Uani 1 1 d . . . H57 H 0.1159 -0.1690 0.2689 0.041 Uiso 1 1 calc R . . C58 C 0.0822(3) -0.2116(3) 0.3347(2) 0.0479(15) Uani 1 1 d . . . H58A H 0.0822 -0.2627 0.3234 0.072 Uiso 1 1 calc R . . H58B H 0.0346 -0.1913 0.3184 0.072 Uiso 1 1 calc R . . H58C H 0.0963 -0.2080 0.3768 0.072 Uiso 1 1 calc R . . C59 C 0.1393(3) -0.0900(3) 0.3324(2) 0.0447(15) Uani 1 1 d . . . H59A H 0.1581 -0.0884 0.3745 0.067 Uiso 1 1 calc R . . H59B H 0.0920 -0.0681 0.3201 0.067 Uiso 1 1 calc R . . H59C H 0.1708 -0.0629 0.3156 0.067 Uiso 1 1 calc R . . C60 C 0.3661(3) -0.2319(2) 0.26997(19) 0.0294(12) Uani 1 1 d . . . H60 H 0.3357 -0.2333 0.2289 0.035 Uiso 1 1 calc R . . C61 C 0.4069(3) -0.1598(3) 0.2793(2) 0.0436(14) Uani 1 1 d . . . H61A H 0.3733 -0.1193 0.2708 0.065 Uiso 1 1 calc R . . H61B H 0.4366 -0.1575 0.2536 0.065 Uiso 1 1 calc R . . H61C H 0.4370 -0.1566 0.3194 0.065 Uiso 1 1 calc R . . C62 C 0.4183(3) -0.2954(3) 0.2792(2) 0.0448(15) Uani 1 1 d . . . H62A H 0.4539 -0.2908 0.3171 0.067 Uiso 1 1 calc R . . H62B H 0.4419 -0.2947 0.2492 0.067 Uiso 1 1 calc R . . H62C H 0.3927 -0.3413 0.2774 0.067 Uiso 1 1 calc R . . C63 C 0.2300(3) -0.2986(2) 0.12074(18) 0.0279(12) Uani 1 1 d . . . H63 H 0.2553 -0.2580 0.1081 0.033 Uiso 1 1 calc R . . C64 C 0.2841(3) -0.3594(3) 0.1395(2) 0.0541(18) Uani 1 1 d . . . H64A H 0.2609 -0.4034 0.1486 0.065 Uiso 1 1 calc R . . H64B H 0.3219 -0.3446 0.1746 0.065 Uiso 1 1 calc R . . C65 C 0.3162(4) -0.3761(4) 0.0911(2) 0.067(2) Uani 1 1 d . . . H65A H 0.3420 -0.3328 0.0840 0.080 Uiso 1 1 calc R . . H65B H 0.3507 -0.4162 0.1033 0.080 Uiso 1 1 calc R . . C66 C 0.2603(4) -0.3972(3) 0.0357(2) 0.065(2) Uani 1 1 d . . . H66A H 0.2380 -0.4436 0.0412 0.078 Uiso 1 1 calc R . . H66B H 0.2824 -0.4040 0.0047 0.078 Uiso 1 1 calc R . . C67 C 0.2045(3) -0.3379(3) 0.0188(2) 0.0526(17) Uani 1 1 d . . . H67A H 0.1669 -0.3528 -0.0164 0.063 Uiso 1 1 calc R . . H67B H 0.2264 -0.2928 0.0099 0.063 Uiso 1 1 calc R . . C68 C 0.1716(3) -0.3225(3) 0.06659(19) 0.0406(14) Uani 1 1 d . . . H68A H 0.1481 -0.3667 0.0749 0.049 Uiso 1 1 calc R . . H68B H 0.1356 -0.2837 0.0543 0.049 Uiso 1 1 calc R . . C69 C 0.1606(3) -0.3095(2) 0.19729(18) 0.0261(12) Uani 1 1 d . . . H69 H 0.1554 -0.2767 0.2285 0.031 Uiso 1 1 calc R . . C70 C 0.0859(3) -0.3249(3) 0.1597(2) 0.0397(14) Uani 1 1 d . . . H70A H 0.0869 -0.3603 0.1294 0.048 Uiso 1 1 calc R . . H70B H 0.0639 -0.2795 0.1407 0.048 Uiso 1 1 calc R . . C71 C 0.0419(3) -0.3554(3) 0.1961(2) 0.0423(14) Uani 1 1 d . . . H71A H 0.0372 -0.3182 0.2240 0.051 Uiso 1 1 calc R . . H71B H -0.0061 -0.3675 0.1708 0.051 Uiso 1 1 calc R . . C72 C 0.0757(3) -0.4224(3) 0.2281(2) 0.0402(14) Uani 1 1 d . . . H72A H 0.0755 -0.4614 0.2001 0.048 Uiso 1 1 calc R . . H72B H 0.0476 -0.4393 0.2531 0.048 Uiso 1 1 calc R . . C73 C 0.1511(3) -0.4080(3) 0.2648(2) 0.0501(17) Uani 1 1 d . . . H73A H 0.1724 -0.4536 0.2838 0.060 Uiso 1 1 calc R . . H73B H 0.1511 -0.3723 0.2952 0.060 Uiso 1 1 calc R . . C74 C 0.1956(3) -0.3788(3) 0.2282(2) 0.0403(14) Uani 1 1 d . . . H74A H 0.1989 -0.4157 0.1995 0.048 Uiso 1 1 calc R . . H74B H 0.2442 -0.3678 0.2531 0.048 Uiso 1 1 calc R . . C75 C 0.1632(3) 0.1097(3) 0.20903(18) 0.0292(12) Uani 1 1 d . . . C76 C 0.0962(3) 0.0807(3) 0.1963(2) 0.0359(13) Uani 1 1 d . . . C77 C 0.0361(3) 0.1114(3) 0.1581(2) 0.0444(15) Uani 1 1 d . . . C78 C 0.0412(3) 0.1749(3) 0.1299(2) 0.0494(17) Uani 1 1 d . . . H78 H 0.0007 0.1964 0.1035 0.059 Uiso 1 1 calc R . . C79 C 0.1057(4) 0.2054(3) 0.1409(2) 0.0485(17) Uani 1 1 d . . . C80 C 0.1644(3) 0.1735(3) 0.1796(2) 0.0365(13) Uani 1 1 d . . . C81 C 0.3498(3) 0.0266(3) 0.3185(2) 0.0369(14) Uani 1 1 d . . . C82 C 0.3571(4) -0.0060(3) 0.3709(3) 0.0546(18) Uani 1 1 d . . . C83 C 0.4232(5) -0.0267(4) 0.4085(3) 0.077(2) Uani 1 1 d U . . C84 C 0.4829(4) -0.0149(4) 0.3943(3) 0.078(2) Uani 1 1 d U . . H84 H 0.5277 -0.0278 0.4200 0.093 Uiso 1 1 calc R . . C85 C 0.4778(4) 0.0153(4) 0.3434(4) 0.076(2) Uani 1 1 d U . . C86 C 0.4116(4) 0.0357(3) 0.3054(3) 0.0574(18) Uani 1 1 d U . . C87 C 0.0272(7) -0.0524(7) 0.4752(5) 0.066(4) Uiso 0.50 1 d PD A 1 H87A H 0.0233 -0.0991 0.4941 0.079 Uiso 0.50 1 calc PR A 1 H87B H 0.0782 -0.0424 0.4822 0.079 Uiso 0.50 1 calc PR A 1 C88 C -0.0069(8) -0.0604(9) 0.4119(5) 0.071(5) Uiso 0.50 1 d PD A 1 H88A H -0.0553 -0.0787 0.4047 0.107 Uiso 0.50 1 calc PR A 1 H88B H 0.0203 -0.0947 0.3963 0.107 Uiso 0.50 1 calc PR A 1 H88C H -0.0083 -0.0131 0.3932 0.107 Uiso 0.50 1 calc PR A 1 C87A C -0.0234(7) -0.0175(7) 0.4440(5) 0.069(4) Uiso 0.50 1 d PD A 2 H87C H -0.0127 0.0230 0.4211 0.083 Uiso 0.50 1 calc PR A 2 H87D H -0.0754 -0.0234 0.4325 0.083 Uiso 0.50 1 calc PR A 2 C88A C 0.0093(9) -0.0862(8) 0.4299(7) 0.087(6) Uiso 0.50 1 d PD A 2 H88D H 0.0601 -0.0788 0.4368 0.130 Uiso 0.50 1 calc PR A 2 H88E H -0.0131 -0.0988 0.3894 0.130 Uiso 0.50 1 calc PR A 2 H88F H 0.0020 -0.1258 0.4545 0.130 Uiso 0.50 1 calc PR A 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 0.03296(13) 0.02047(10) 0.02417(11) -0.00411(8) 0.00398(8) 0.00293(9) In1 0.0356(2) 0.02297(19) 0.02585(19) -0.00652(15) 0.00120(16) 0.00490(17) In2 0.0297(2) 0.01902(18) 0.02235(17) -0.00273(14) 0.00590(15) 0.00084(16) F1 0.036(2) 0.062(2) 0.0444(18) 0.0158(16) 0.0039(15) -0.0051(17) F2 0.039(2) 0.107(3) 0.051(2) 0.006(2) 0.0017(17) 0.014(2) F3 0.122(4) 0.039(2) 0.054(2) 0.0155(17) -0.005(2) 0.011(2) F4 0.078(3) 0.0395(19) 0.0482(19) 0.0114(16) 0.0012(18) -0.0088(19) F5 0.083(3) 0.084(3) 0.050(2) 0.032(2) -0.002(2) 0.005(2) F6 0.120(3) 0.100(3) 0.090(3) 0.026(2) -0.031(2) 0.019(3) F7 0.068(3) 0.129(3) 0.153(3) -0.060(3) 0.024(3) 0.007(3) F8 0.058(3) 0.107(3) 0.093(3) -0.028(3) 0.036(2) -0.009(2) N1 0.027(2) 0.018(2) 0.022(2) -0.0029(16) 0.0090(17) 0.0001(18) N2 0.033(3) 0.017(2) 0.023(2) -0.0010(17) 0.0049(18) 0.0006(19) N3 0.026(2) 0.026(2) 0.019(2) -0.0048(17) 0.0095(17) -0.0039(19) N4 0.029(2) 0.0161(19) 0.0166(19) -0.0005(16) 0.0088(17) 0.0020(18) N5 0.031(2) 0.021(2) 0.017(2) -0.0012(16) 0.0094(17) -0.0002(18) N6 0.032(3) 0.018(2) 0.025(2) -0.0026(17) 0.0074(18) -0.0006(19) C1 0.023(3) 0.024(3) 0.022(3) -0.003(2) 0.004(2) 0.001(2) C2 0.026(3) 0.021(3) 0.017(2) -0.003(2) 0.009(2) -0.002(2) C3 0.033(3) 0.020(3) 0.023(3) -0.004(2) 0.003(2) 0.002(2) C4 0.041(4) 0.038(3) 0.033(3) 0.004(3) 0.008(3) 0.009(3) C5 0.060(4) 0.042(3) 0.030(3) 0.006(3) 0.010(3) 0.013(3) C6 0.054(4) 0.036(3) 0.030(3) 0.009(2) 0.020(3) -0.003(3) C7 0.034(3) 0.030(3) 0.027(3) -0.007(2) 0.014(2) -0.004(2) C8 0.022(3) 0.043(3) 0.030(3) -0.002(2) 0.010(2) 0.000(3) C9 0.033(4) 0.045(3) 0.054(4) -0.005(3) 0.009(3) -0.007(3) C10 0.042(4) 0.058(4) 0.045(3) 0.001(3) 0.019(3) 0.009(3) C11 0.024(3) 0.062(4) 0.033(3) -0.005(3) 0.008(2) 0.001(3) C12 0.040(4) 0.075(4) 0.065(4) -0.009(4) 0.027(3) 0.003(3) C13 0.055(4) 0.086(5) 0.049(4) -0.021(3) 0.027(3) -0.032(4) C14 0.027(3) 0.022(3) 0.024(3) -0.001(2) 0.005(2) 0.004(2) C15 0.044(4) 0.029(3) 0.029(3) -0.005(2) 0.017(3) -0.007(3) C16 0.060(5) 0.060(4) 0.042(4) 0.008(3) 0.025(3) -0.009(4) C17 0.073(5) 0.058(4) 0.028(3) 0.019(3) 0.014(3) -0.003(4) C18 0.047(4) 0.043(3) 0.029(3) 0.000(3) 0.001(3) -0.002(3) C19 0.043(4) 0.024(3) 0.025(3) -0.003(2) 0.008(2) 0.002(3) C20 0.045(4) 0.037(3) 0.046(3) 0.001(3) 0.015(3) -0.006(3) C21 0.041(4) 0.055(4) 0.074(4) -0.012(3) 0.006(3) -0.004(3) C22 0.055(5) 0.072(5) 0.093(5) -0.006(4) 0.044(4) -0.003(4) C23 0.028(3) 0.036(3) 0.030(3) -0.001(2) 0.001(2) -0.001(3) C24 0.037(4) 0.048(4) 0.041(3) -0.001(3) 0.005(3) 0.002(3) C25 0.034(4) 0.048(4) 0.051(3) -0.005(3) 0.004(3) -0.002(3) C26 0.028(3) 0.024(3) 0.025(3) -0.004(2) 0.011(2) -0.003(2) C27 0.031(3) 0.029(3) 0.050(3) 0.005(3) 0.008(3) -0.001(3) C28 0.051(4) 0.035(3) 0.067(4) 0.023(3) 0.007(3) -0.007(3) C29 0.049(4) 0.036(3) 0.053(3) -0.001(3) 0.021(3) -0.016(3) C30 0.036(4) 0.036(3) 0.035(3) -0.008(2) 0.006(2) -0.011(3) C31 0.031(3) 0.031(3) 0.043(3) 0.004(2) 0.002(2) -0.005(3) C32 0.041(3) 0.018(2) 0.028(3) -0.006(2) 0.014(2) -0.005(2) C33 0.055(4) 0.045(3) 0.025(3) -0.005(2) 0.006(3) 0.004(3) C34 0.082(5) 0.054(4) 0.030(3) -0.007(3) 0.027(3) 0.003(4) C35 0.079(5) 0.042(3) 0.043(3) -0.014(3) 0.042(3) -0.013(3) C36 0.055(4) 0.041(3) 0.063(4) -0.020(3) 0.041(3) -0.012(3) C37 0.036(4) 0.043(3) 0.038(3) -0.012(3) 0.017(3) -0.006(3) C38 0.023(3) 0.025(3) 0.020(2) 0.000(2) 0.007(2) 0.001(2) C39 0.032(3) 0.015(2) 0.015(2) 0.0017(19) 0.007(2) 0.001(2) C40 0.037(3) 0.017(2) 0.024(3) 0.002(2) 0.011(2) 0.003(2) C41 0.052(4) 0.031(3) 0.029(3) 0.000(2) 0.025(3) 0.002(3) C42 0.056(4) 0.036(3) 0.019(3) 0.003(2) 0.012(3) -0.001(3) C43 0.040(4) 0.034(3) 0.023(3) -0.001(2) 0.001(2) -0.005(3) C44 0.037(3) 0.017(3) 0.023(3) 0.001(2) 0.009(2) -0.002(2) C45 0.030(3) 0.036(3) 0.033(3) 0.006(2) 0.019(2) 0.008(3) C46 0.040(4) 0.060(4) 0.057(4) 0.002(3) 0.023(3) 0.016(3) C47 0.031(3) 0.049(4) 0.044(3) 0.007(3) 0.009(3) -0.005(3) C48 0.027(3) 0.033(3) 0.027(3) 0.004(2) 0.007(2) 0.001(2) C49 0.035(4) 0.051(4) 0.045(3) -0.003(3) 0.005(3) -0.006(3) C50 0.049(4) 0.039(3) 0.051(3) 0.001(3) 0.023(3) 0.004(3) C51 0.032(3) 0.017(2) 0.020(2) -0.003(2) 0.005(2) -0.008(2) C52 0.031(3) 0.033(3) 0.022(3) -0.004(2) 0.011(2) -0.010(2) C53 0.043(4) 0.052(4) 0.026(3) 0.003(3) 0.015(3) -0.003(3) C54 0.048(4) 0.057(4) 0.021(3) 0.012(3) 0.008(3) 0.003(3) C55 0.032(3) 0.038(3) 0.029(3) 0.003(2) -0.003(2) 0.001(3) C56 0.032(3) 0.018(2) 0.021(3) 0.002(2) 0.005(2) -0.004(2) C57 0.031(3) 0.051(3) 0.023(3) -0.002(2) 0.010(2) -0.004(3) C58 0.048(4) 0.060(4) 0.042(3) -0.009(3) 0.023(3) -0.013(3) C59 0.054(4) 0.044(3) 0.041(3) 0.003(3) 0.022(3) 0.006(3) C60 0.030(3) 0.031(3) 0.024(3) 0.003(2) 0.004(2) 0.004(2) C61 0.038(4) 0.040(3) 0.056(4) 0.001(3) 0.019(3) -0.006(3) C62 0.043(4) 0.046(3) 0.044(3) 0.000(3) 0.011(3) 0.014(3) C63 0.042(3) 0.022(3) 0.022(3) -0.006(2) 0.014(2) -0.002(2) C64 0.074(5) 0.050(4) 0.036(3) -0.006(3) 0.013(3) 0.026(3) C65 0.079(5) 0.063(4) 0.061(4) -0.007(3) 0.026(4) 0.032(4) C66 0.099(6) 0.050(4) 0.056(4) -0.019(3) 0.039(4) -0.001(4) C67 0.074(5) 0.053(4) 0.036(3) -0.020(3) 0.024(3) -0.009(4) C68 0.053(4) 0.040(3) 0.029(3) -0.011(2) 0.013(3) -0.003(3) C69 0.034(3) 0.023(3) 0.019(2) -0.001(2) 0.006(2) -0.004(2) C70 0.031(3) 0.046(3) 0.037(3) 0.012(3) 0.002(2) 0.001(3) C71 0.034(4) 0.042(3) 0.054(4) 0.004(3) 0.018(3) -0.008(3) C72 0.041(4) 0.037(3) 0.045(3) 0.001(3) 0.016(3) -0.012(3) C73 0.046(4) 0.043(3) 0.051(4) 0.028(3) 0.000(3) -0.012(3) C74 0.035(4) 0.036(3) 0.044(3) 0.013(3) 0.002(3) -0.006(3) C75 0.042(4) 0.026(3) 0.018(3) -0.003(2) 0.007(2) 0.008(3) C76 0.042(4) 0.039(3) 0.026(3) 0.005(2) 0.009(3) 0.012(3) C77 0.032(4) 0.065(4) 0.031(3) -0.009(3) 0.002(3) 0.008(3) C78 0.059(5) 0.061(4) 0.020(3) -0.003(3) -0.002(3) 0.033(4) C79 0.084(5) 0.032(3) 0.021(3) 0.002(3) 0.003(3) 0.019(3) C80 0.048(4) 0.028(3) 0.029(3) -0.004(2) 0.004(3) -0.004(3) C81 0.029(3) 0.027(3) 0.046(3) -0.010(3) -0.002(3) 0.011(3) C82 0.044(4) 0.034(3) 0.063(4) -0.001(3) -0.018(4) 0.010(3) C83 0.080(5) 0.062(4) 0.070(4) -0.001(3) -0.007(4) 0.009(4) C84 0.060(4) 0.055(4) 0.091(5) -0.029(4) -0.019(4) 0.021(4) C85 0.056(4) 0.073(4) 0.096(5) -0.043(4) 0.017(4) -0.003(4) C86 0.042(4) 0.054(4) 0.068(4) -0.026(3) 0.003(3) 0.008(3) _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 C75 2.070(5) . ? Pt1 C81 2.075(5) . ? Pt1 In1 2.5130(5) . ? Pt1 In2 2.5221(5) . ? In1 N1 2.175(3) . ? In1 N2 2.189(3) . ? In2 N5 2.178(3) . ? In2 N4 2.207(3) . ? F1 C76 1.363(5) . ? F2 C77 1.351(6) . ? F3 C79 1.352(6) . ? F4 C80 1.374(6) . ? F5 C82 1.347(7) . ? F6 C83 1.351(8) . ? F7 C85 1.357(8) . ? F8 C86 1.359(7) . ? O1 C87 1.336(11) . ? O1 C87 1.336(11) 3_556 ? O1 C87A 1.338(11) . ? O1 C87A 1.338(11) 3_556 ? N1 C1 1.360(5) . ? N1 C2 1.427(5) . ? N2 C1 1.356(5) . ? N2 C14 1.427(5) . ? N3 C1 1.364(5) . ? N3 C32 1.486(5) . ? N3 C26 1.488(5) . ? N4 C38 1.361(5) . ? N4 C39 1.422(5) . ? N5 C38 1.358(5) . ? N5 C51 1.430(5) . ? N6 C38 1.368(5) . ? N6 C63 1.493(5) . ? N6 C69 1.499(6) . ? C2 C7 1.417(6) . ? C2 C3 1.417(6) . ? C3 C4 1.386(6) . ? C3 C8 1.516(6) . ? C4 C5 1.382(7) . ? C5 C6 1.366(7) . ? C6 C7 1.396(6) . ? C7 C11 1.515(7) . ? C8 C9 1.526(6) . ? C8 C10 1.529(6) . ? C11 C12 1.530(7) . ? C11 C13 1.533(7) . ? C14 C15 1.405(6) . ? C14 C19 1.416(6) . ? C15 C16 1.394(7) . ? C15 C20 1.523(7) . ? C16 C17 1.373(8) . ? C17 C18 1.372(7) . ? C18 C19 1.395(6) . ? C19 C23 1.515(7) . ? C20 C22 1.518(7) . ? C20 C21 1.520(7) . ? C23 C25 1.521(6) . ? C23 C24 1.530(6) . ? C26 C27 1.516(6) . ? C26 C31 1.541(6) . ? C27 C28 1.527(7) . ? C28 C29 1.522(7) . ? C29 C30 1.507(7) . ? C30 C31 1.520(6) . ? C32 C33 1.532(6) . ? C32 C37 1.532(6) . ? C33 C34 1.515(7) . ? C34 C35 1.531(7) . ? C35 C36 1.504(7) . ? C36 C37 1.525(7) . ? C39 C44 1.399(6) . ? C39 C40 1.411(6) . ? C40 C41 1.392(6) . ? C40 C45 1.517(6) . ? C41 C42 1.399(7) . ? C42 C43 1.374(7) . ? C43 C44 1.397(6) . ? C44 C48 1.517(6) . ? C45 C46 1.526(6) . ? C45 C47 1.532(7) . ? C48 C49 1.526(6) . ? C48 C50 1.550(6) . ? C51 C52 1.408(6) . ? C51 C56 1.411(6) . ? C52 C53 1.384(6) . ? C52 C57 1.522(7) . ? C53 C54 1.359(7) . ? C54 C55 1.378(7) . ? C55 C56 1.391(6) . ? C56 C60 1.519(6) . ? C57 C58 1.531(7) . ? C57 C59 1.533(7) . ? C60 C62 1.532(6) . ? C60 C61 1.535(6) . ? C63 C64 1.521(6) . ? C63 C68 1.532(6) . ? C64 C65 1.530(7) . ? C65 C66 1.512(8) . ? C66 C67 1.520(8) . ? C67 C68 1.521(7) . ? C69 C70 1.514(6) . ? C69 C74 1.537(6) . ? C70 C71 1.524(7) . ? C71 C72 1.503(7) . ? C72 C73 1.515(7) . ? C73 C74 1.528(7) . ? C75 C80 1.380(6) . ? C75 C76 1.378(7) . ? C76 C77 1.389(7) . ? C77 C78 1.375(8) . ? C78 C79 1.347(8) . ? C79 C80 1.384(7) . ? C81 C86 1.366(8) . ? C81 C82 1.378(8) . ? C82 C83 1.404(9) . ? C83 C84 1.348(10) . ? C84 C85 1.333(10) . ? C85 C86 1.408(9) . ? C87 C88 1.490(13) . ? C87A C88A 1.508(14) . ? 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 C75 Pt1 C81 175.5(2) . . ? C75 Pt1 In1 90.04(12) . . ? C81 Pt1 In1 87.27(13) . . ? C75 Pt1 In2 94.99(13) . . ? C81 Pt1 In2 88.21(13) . . ? In1 Pt1 In2 170.185(13) . . ? N1 In1 N2 61.36(13) . . ? N1 In1 Pt1 147.90(9) . . ? N2 In1 Pt1 150.71(9) . . ? N5 In2 N4 61.07(12) . . ? N5 In2 Pt1 138.08(9) . . ? N4 In2 Pt1 160.68(9) . . ? C87 O1 C87 180.0(8) . 3_556 ? C87 O1 C87A 55.2(7) . . ? C87 O1 C87A 124.8(7) 3_556 . ? C87 O1 C87A 124.8(7) . 3_556 ? C87 O1 C87A 55.2(7) 3_556 3_556 ? C87A O1 C87A 180.000(3) . 3_556 ? C1 N1 C2 128.9(4) . . ? C1 N1 In1 94.5(3) . . ? C2 N1 In1 124.6(3) . . ? C1 N2 C14 128.2(4) . . ? C1 N2 In1 94.0(3) . . ? C14 N2 In1 131.5(3) . . ? C1 N3 C32 119.7(4) . . ? C1 N3 C26 117.0(4) . . ? C32 N3 C26 123.3(3) . . ? C38 N4 C39 129.5(4) . . ? C38 N4 In2 93.7(2) . . ? C39 N4 In2 131.3(3) . . ? C38 N5 C51 126.9(4) . . ? C38 N5 In2 95.1(3) . . ? C51 N5 In2 127.3(3) . . ? C38 N6 C63 119.2(4) . . ? C38 N6 C69 117.1(4) . . ? C63 N6 C69 123.7(3) . . ? N2 C1 N1 110.2(4) . . ? N2 C1 N3 126.0(4) . . ? N1 C1 N3 123.8(4) . . ? C7 C2 C3 120.9(4) . . ? C7 C2 N1 117.2(4) . . ? C3 C2 N1 121.4(4) . . ? C4 C3 C2 117.8(5) . . ? C4 C3 C8 120.4(5) . . ? C2 C3 C8 121.7(4) . . ? C5 C4 C3 121.8(5) . . ? C6 C5 C4 119.9(5) . . ? C5 C6 C7 121.8(5) . . ? C6 C7 C2 117.7(5) . . ? C6 C7 C11 121.2(5) . . ? C2 C7 C11 121.1(4) . . ? C3 C8 C9 111.9(4) . . ? C3 C8 C10 113.3(4) . . ? C9 C8 C10 110.1(4) . . ? C7 C11 C12 111.3(4) . . ? C7 C11 C13 112.6(5) . . ? C12 C11 C13 110.5(5) . . ? C15 C14 C19 122.0(4) . . ? C15 C14 N2 117.0(4) . . ? C19 C14 N2 120.8(4) . . ? C16 C15 C14 117.7(5) . . ? C16 C15 C20 120.8(5) . . ? C14 C15 C20 121.5(4) . . ? C17 C16 C15 120.7(5) . . ? C18 C17 C16 121.4(5) . . ? C17 C18 C19 120.9(5) . . ? C18 C19 C14 117.3(5) . . ? C18 C19 C23 121.2(5) . . ? C14 C19 C23 121.4(4) . . ? C22 C20 C21 110.9(5) . . ? C22 C20 C15 114.5(5) . . ? C21 C20 C15 108.5(5) . . ? C19 C23 C25 113.1(4) . . ? C19 C23 C24 110.1(4) . . ? C25 C23 C24 110.2(4) . . ? N3 C26 C27 116.1(4) . . ? N3 C26 C31 114.2(4) . . ? C27 C26 C31 109.9(4) . . ? C26 C27 C28 110.1(4) . . ? C29 C28 C27 111.5(4) . . ? C30 C29 C28 111.3(4) . . ? C29 C30 C31 112.3(4) . . ? C30 C31 C26 109.9(4) . . ? N3 C32 C33 114.3(4) . . ? N3 C32 C37 114.4(4) . . ? C33 C32 C37 109.7(4) . . ? C34 C33 C32 110.4(5) . . ? C33 C34 C35 111.0(5) . . ? C36 C35 C34 110.3(4) . . ? C35 C36 C37 111.4(5) . . ? C36 C37 C32 110.9(4) . . ? N4 C38 N5 110.0(4) . . ? N4 C38 N6 126.2(4) . . ? N5 C38 N6 123.7(4) . . ? C44 C39 C40 121.0(4) . . ? C44 C39 N4 121.5(4) . . ? C40 C39 N4 116.9(4) . . ? C41 C40 C39 118.2(4) . . ? C41 C40 C45 121.0(5) . . ? C39 C40 C45 120.8(4) . . ? C40 C41 C42 121.4(5) . . ? C43 C42 C41 119.0(4) . . ? C42 C43 C44 121.9(5) . . ? C43 C44 C39 118.4(5) . . ? C43 C44 C48 119.8(4) . . ? C39 C44 C48 121.8(4) . . ? C40 C45 C46 114.1(4) . . ? C40 C45 C47 110.2(4) . . ? C46 C45 C47 110.2(4) . . ? C44 C48 C49 114.6(4) . . ? C44 C48 C50 109.3(4) . . ? C49 C48 C50 109.6(4) . . ? C52 C51 C56 120.5(4) . . ? C52 C51 N5 117.8(4) . . ? C56 C51 N5 121.4(4) . . ? C53 C52 C51 118.3(5) . . ? C53 C52 C57 119.9(4) . . ? C51 C52 C57 121.6(4) . . ? C54 C53 C52 121.7(5) . . ? C53 C54 C55 120.3(5) . . ? C54 C55 C56 121.1(5) . . ? C55 C56 C51 118.1(4) . . ? C55 C56 C60 119.0(4) . . ? C51 C56 C60 122.6(4) . . ? C52 C57 C58 112.8(4) . . ? C52 C57 C59 110.3(4) . . ? C58 C57 C59 110.5(4) . . ? C56 C60 C62 114.0(4) . . ? C56 C60 C61 110.1(4) . . ? C62 C60 C61 109.6(4) . . ? N6 C63 C64 115.1(4) . . ? N6 C63 C68 114.9(4) . . ? C64 C63 C68 109.1(4) . . ? C63 C64 C65 109.7(4) . . ? C66 C65 C64 111.9(6) . . ? C65 C66 C67 109.5(5) . . ? C66 C67 C68 111.9(5) . . ? C67 C68 C63 108.9(4) . . ? N6 C69 C70 114.0(4) . . ? N6 C69 C74 114.9(4) . . ? C70 C69 C74 110.8(4) . . ? C69 C70 C71 110.2(4) . . ? C72 C71 C70 111.1(5) . . ? C71 C72 C73 111.6(4) . . ? C72 C73 C74 111.0(4) . . ? C73 C74 C69 108.8(4) . . ? C80 C75 C76 112.3(5) . . ? C80 C75 Pt1 122.0(4) . . ? C76 C75 Pt1 125.6(4) . . ? F1 C76 C75 119.5(4) . . ? F1 C76 C77 116.0(5) . . ? C75 C76 C77 124.5(5) . . ? F2 C77 C78 120.1(5) . . ? F2 C77 C76 119.8(5) . . ? C78 C77 C76 120.1(6) . . ? C79 C78 C77 117.6(5) . . ? C78 C79 F3 120.2(5) . . ? C78 C79 C80 120.7(5) . . ? F3 C79 C80 119.1(6) . . ? F4 C80 C75 118.8(5) . . ? F4 C80 C79 116.4(5) . . ? C75 C80 C79 124.8(6) . . ? C86 C81 C82 114.8(6) . . ? C86 C81 Pt1 121.3(5) . . ? C82 C81 Pt1 123.9(5) . . ? F5 C82 C81 120.2(5) . . ? F5 C82 C83 117.2(7) . . ? C81 C82 C83 122.5(7) . . ? C84 C83 F6 121.4(7) . . ? C84 C83 C82 120.4(8) . . ? F6 C83 C82 118.2(8) . . ? C85 C84 C83 118.7(7) . . ? C84 C85 F7 122.4(8) . . ? C84 C85 C86 121.0(8) . . ? F7 C85 C86 116.6(8) . . ? F8 C86 C81 119.9(6) . . ? F8 C86 C85 117.6(7) . . ? C81 C86 C85 122.5(7) . . ? O1 C87 C88 114.8(11) . . ? O1 C87A C88A 113.2(11) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.620 _refine_diff_density_min -0.511 _refine_diff_density_rms 0.095 # Attachment 'cmpd9.CIF' data_compound9 _database_code_depnum_ccdc_archive 'CCDC 712765' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 H132 F8 In2 N6 O2 Pt' _chemical_formula_weight 1954.79 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.164(5) _cell_length_b 14.325(5) _cell_length_c 16.342(5) _cell_angle_alpha 74.427(5) _cell_angle_beta 71.681(5) _cell_angle_gamma 88.393(5) _cell_volume 2385.4(15) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1002 _exptl_absorpt_coefficient_mu 2.005 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.587 _exptl_absorpt_correction_T_max 0.707 _exptl_absorpt_process_details 'Sortav, Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15999 _diffrn_reflns_av_R_equivalents 0.0352 _diffrn_reflns_av_sigmaI/netI 0.0578 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.30 _diffrn_reflns_theta_max 25.50 _reflns_number_total 8729 _reflns_number_gt 7160 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The carbon atom of the methoxy group was found to be disordered over two sites. This disorder was successfully modelled. One molecule of hexane was located in the asymmetric unit of the crystal structure. Its carbon atoms were refined isotropically with 50% occupancy of their sites. ; _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^)+(0.0523P)^2^+3.7059P] 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 8729 _refine_ls_number_parameters 530 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0568 _refine_ls_R_factor_gt 0.0438 _refine_ls_wR_factor_ref 0.1141 _refine_ls_wR_factor_gt 0.1078 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.0000 0.0000 1.0000 0.03026(10) Uani 1 2 d S . . In1 In 0.17182(3) 0.09098(2) 0.85857(2) 0.03183(11) Uani 1 1 d . . . F1 F -0.0707(4) 0.1040(3) 1.1619(2) 0.0689(11) Uani 1 1 d . . . O1 O -0.2161(7) 0.4053(4) 1.0323(4) 0.107(2) Uani 1 1 d D . . N1 N 0.2544(4) 0.1712(3) 0.7172(3) 0.0300(9) Uani 1 1 d . . . C1 C 0.3708(5) 0.1837(3) 0.7231(3) 0.0266(10) Uani 1 1 d . . . F2 F -0.1606(5) 0.2743(3) 1.1760(3) 0.0975(17) Uani 1 1 d . A . N2 N 0.3713(4) 0.1480(3) 0.8082(3) 0.0291(9) Uani 1 1 d . . . C2 C 0.2041(5) 0.2369(3) 0.6564(3) 0.0325(11) Uani 1 1 d . . . F3 F -0.1757(4) 0.3500(2) 0.8809(3) 0.0673(11) Uani 1 1 d . A . N3 N 0.4749(4) 0.2249(3) 0.6512(3) 0.0301(9) Uani 1 1 d . . . C3 C 0.2015(5) 0.3382(4) 0.6521(4) 0.0390(13) Uani 1 1 d . . . F4 F -0.0812(3) 0.1818(2) 0.8638(2) 0.0475(8) Uani 1 1 d . . . C4 C 0.1527(5) 0.3992(4) 0.5890(4) 0.0490(15) Uani 1 1 d . . . H4 H 0.1506 0.4668 0.5843 0.059 Uiso 1 1 calc R . . C5 C 0.1076(5) 0.3626(4) 0.5337(4) 0.0524(16) Uani 1 1 d . . . H5 H 0.0790 0.4056 0.4893 0.063 Uiso 1 1 calc R . . C6 C 0.1033(5) 0.2637(4) 0.5419(4) 0.0457(14) Uani 1 1 d . . . H6 H 0.0683 0.2395 0.5051 0.055 Uiso 1 1 calc R . . C7 C 0.1501(5) 0.1998(4) 0.6037(3) 0.0354(12) Uani 1 1 d . . . C8 C 0.2447(5) 0.3778(4) 0.7154(4) 0.0441(14) Uani 1 1 d . . . H8 H 0.3213 0.3436 0.7234 0.053 Uiso 1 1 calc R . . C9 C 0.1437(6) 0.3575(4) 0.8078(4) 0.0543(17) Uani 1 1 d . . . H9A H 0.0675 0.3905 0.8020 0.082 Uiso 1 1 calc R . . H9B H 0.1759 0.3815 0.8481 0.082 Uiso 1 1 calc R . . H9C H 0.1231 0.2874 0.8322 0.082 Uiso 1 1 calc R . . C10 C 0.2812(6) 0.4882(4) 0.6815(5) 0.0623(19) Uani 1 1 d . . . H10A H 0.3414 0.5035 0.6206 0.093 Uiso 1 1 calc R . . H10B H 0.3202 0.5068 0.7213 0.093 Uiso 1 1 calc R . . H10C H 0.2053 0.5240 0.6812 0.093 Uiso 1 1 calc R . . C11 C 0.1363(5) 0.0910(4) 0.6168(4) 0.0410(13) Uani 1 1 d . . . H11 H 0.1973 0.0596 0.6477 0.049 Uiso 1 1 calc R . . C12 C 0.0033(6) 0.0529(4) 0.6786(5) 0.0605(18) Uani 1 1 d . . . H12A H -0.0131 0.0713 0.7346 0.091 Uiso 1 1 calc R . . H12B H -0.0037 -0.0180 0.6918 0.091 Uiso 1 1 calc R . . H12C H -0.0586 0.0810 0.6492 0.091 Uiso 1 1 calc R . . C13 C 0.1660(7) 0.0623(5) 0.5289(5) 0.0646(18) Uani 1 1 d . . . H13A H 0.1601 -0.0086 0.5420 0.097 Uiso 1 1 calc R . . H13B H 0.2517 0.0874 0.4904 0.097 Uiso 1 1 calc R . . H13C H 0.1051 0.0899 0.4983 0.097 Uiso 1 1 calc R . . C14 C 0.4747(5) 0.1200(3) 0.8412(3) 0.0304(11) Uani 1 1 d . . . C15 C 0.4979(5) 0.1683(3) 0.8995(3) 0.0349(12) Uani 1 1 d . . . C16 C 0.5918(5) 0.1368(4) 0.9368(4) 0.0428(13) Uani 1 1 d . . . H16 H 0.6080 0.1690 0.9764 0.051 Uiso 1 1 calc R . . C17 C 0.6625(5) 0.0607(4) 0.9189(4) 0.0441(14) Uani 1 1 d . . . H17 H 0.7263 0.0405 0.9458 0.053 Uiso 1 1 calc R . . C18 C 0.6396(5) 0.0135(4) 0.8608(4) 0.0388(13) Uani 1 1 d . . . H18 H 0.6896 -0.0384 0.8472 0.047 Uiso 1 1 calc R . . C19 C 0.5454(5) 0.0409(3) 0.8224(3) 0.0332(11) Uani 1 1 d . . . C20 C 0.4209(5) 0.2535(4) 0.9191(4) 0.0427(13) Uani 1 1 d . . . H20 H 0.3972 0.2859 0.8646 0.051 Uiso 1 1 calc R . . C21 C 0.2967(6) 0.2201(4) 0.9978(4) 0.0509(15) Uani 1 1 d . . . H21A H 0.2526 0.1679 0.9881 0.076 Uiso 1 1 calc R . . H21B H 0.2426 0.2750 1.0011 0.076 Uiso 1 1 calc R . . H21C H 0.3161 0.1963 1.0540 0.076 Uiso 1 1 calc R . . C22 C 0.4955(6) 0.3310(4) 0.9376(4) 0.0564(17) Uani 1 1 d . . . H22A H 0.5150 0.3030 0.9933 0.085 Uiso 1 1 calc R . . H22B H 0.4442 0.3869 0.9433 0.085 Uiso 1 1 calc R . . H22C H 0.5743 0.3519 0.8878 0.085 Uiso 1 1 calc R . . C23 C 0.5145(5) -0.0163(4) 0.7640(3) 0.0359(12) Uani 1 1 d . . . H23 H 0.4813 0.0297 0.7195 0.043 Uiso 1 1 calc R . . C24 C 0.4096(6) -0.0957(4) 0.8222(4) 0.0496(15) Uani 1 1 d . . . H24A H 0.4439 -0.1475 0.8598 0.074 Uiso 1 1 calc R . . H24B H 0.3774 -0.1226 0.7835 0.074 Uiso 1 1 calc R . . H24C H 0.3406 -0.0677 0.8605 0.074 Uiso 1 1 calc R . . C25 C 0.6292(5) -0.0616(4) 0.7118(4) 0.0470(14) Uani 1 1 d . . . H25A H 0.6974 -0.0112 0.6773 0.071 Uiso 1 1 calc R . . H25B H 0.6051 -0.0905 0.6709 0.071 Uiso 1 1 calc R . . H25C H 0.6583 -0.1120 0.7539 0.071 Uiso 1 1 calc R . . C26 C 0.4821(5) 0.2160(3) 0.5609(3) 0.0327(11) Uani 1 1 d . . . H26 H 0.4030 0.1773 0.5709 0.039 Uiso 1 1 calc R . . C27 C 0.5887(5) 0.1573(4) 0.5215(4) 0.0446(14) Uani 1 1 d . . . H27A H 0.5874 0.0948 0.5663 0.053 Uiso 1 1 calc R . . H27B H 0.6707 0.1932 0.5066 0.053 Uiso 1 1 calc R . . C28 C 0.5757(6) 0.1378(4) 0.4367(4) 0.0509(15) Uani 1 1 d . . . H28A H 0.6485 0.1022 0.4104 0.061 Uiso 1 1 calc R . . H28B H 0.4977 0.0965 0.4528 0.061 Uiso 1 1 calc R . . C29 C 0.5704(6) 0.2328(4) 0.3670(4) 0.0477(14) Uani 1 1 d . . . H29A H 0.6527 0.2706 0.3449 0.057 Uiso 1 1 calc R . . H29B H 0.5549 0.2179 0.3153 0.057 Uiso 1 1 calc R . . C30 C 0.4667(6) 0.2925(4) 0.4075(4) 0.0468(14) Uani 1 1 d . . . H30A H 0.4692 0.3553 0.3629 0.056 Uiso 1 1 calc R . . H30B H 0.3839 0.2579 0.4222 0.056 Uiso 1 1 calc R . . C31 C 0.4787(5) 0.3112(4) 0.4909(3) 0.0388(13) Uani 1 1 d . . . H31A H 0.4063 0.3473 0.5168 0.047 Uiso 1 1 calc R . . H31B H 0.5572 0.3519 0.4753 0.047 Uiso 1 1 calc R . . C32 C 0.5763(4) 0.2782(3) 0.6665(3) 0.0312(11) Uani 1 1 d . . . H32 H 0.5444 0.2755 0.7315 0.037 Uiso 1 1 calc R . . C33 C 0.7050(5) 0.2356(4) 0.6523(4) 0.0373(12) Uani 1 1 d . . . H33A H 0.7500 0.2470 0.5874 0.045 Uiso 1 1 calc R . . H33B H 0.6947 0.1647 0.6806 0.045 Uiso 1 1 calc R . . C34 C 0.7814(5) 0.2840(4) 0.6942(4) 0.0422(13) Uani 1 1 d . . . H34A H 0.7384 0.2689 0.7596 0.051 Uiso 1 1 calc R . . H34B H 0.8660 0.2574 0.6843 0.051 Uiso 1 1 calc R . . C35 C 0.7965(5) 0.3937(4) 0.6542(4) 0.0435(13) Uani 1 1 d . . . H35A H 0.8388 0.4231 0.6871 0.052 Uiso 1 1 calc R . . H35B H 0.8510 0.4091 0.5909 0.052 Uiso 1 1 calc R . . C36 C 0.6696(5) 0.4375(4) 0.6591(4) 0.0431(14) Uani 1 1 d . . . H36A H 0.6835 0.5076 0.6272 0.052 Uiso 1 1 calc R . . H36B H 0.6199 0.4310 0.7225 0.052 Uiso 1 1 calc R . . C37 C 0.5951(5) 0.3869(3) 0.6169(4) 0.0369(12) Uani 1 1 d . . . H37A H 0.6421 0.3962 0.5526 0.044 Uiso 1 1 calc R . . H37B H 0.5120 0.4152 0.6219 0.044 Uiso 1 1 calc R . . C38 C -0.0706(5) 0.1331(3) 1.0115(3) 0.0344(12) Uani 1 1 d . . . C39 C -0.0925(6) 0.1640(4) 1.0880(4) 0.0468(15) Uani 1 1 d . A . C40 C -0.1380(7) 0.2523(5) 1.0970(4) 0.063(2) Uani 1 1 d . . . C41 C -0.1689(6) 0.3178(4) 1.0273(5) 0.0599(18) Uani 1 1 d . A . C42 C -0.1498(5) 0.2885(4) 0.9518(4) 0.0490(15) Uani 1 1 d . . . C43 C -0.1030(5) 0.1999(4) 0.9447(4) 0.0402(13) Uani 1 1 d . A . C44 C -0.1395(17) 0.4800(11) 1.0267(14) 0.174(11) Uani 0.739(17) 1 d PD A 1 H44A H -0.1257 0.4716 1.0845 0.260 Uiso 0.739(17) 1 calc PR A 1 H44B H -0.1791 0.5413 1.0112 0.260 Uiso 0.739(17) 1 calc PR A 1 H44C H -0.0582 0.4812 0.9803 0.260 Uiso 0.739(17) 1 calc PR A 1 C45 C 0.4475(12) 0.3892(10) 1.1637(10) 0.065(4) Uiso 0.50 1 d PD . . H45A H 0.4725 0.4301 1.1957 0.097 Uiso 0.50 1 calc PR . . H45B H 0.5030 0.4061 1.1013 0.097 Uiso 0.50 1 calc PR . . H45C H 0.4547 0.3208 1.1926 0.097 Uiso 0.50 1 calc PR . . C46 C 0.3127(13) 0.4054(13) 1.1660(11) 0.090(5) Uiso 0.50 1 d PD . . H46A H 0.3030 0.4763 1.1527 0.108 Uiso 0.50 1 calc PR . . H46B H 0.3004 0.3843 1.1162 0.108 Uiso 0.50 1 calc PR . . C47 C 0.2135(15) 0.3609(14) 1.2440(12) 0.105(6) Uiso 0.50 1 d PD . . H47A H 0.2210 0.3881 1.2920 0.126 Uiso 0.50 1 calc PR . . H47B H 0.2299 0.2913 1.2612 0.126 Uiso 0.50 1 calc PR . . C48 C 0.0781(16) 0.3661(15) 1.2467(13) 0.116(7) Uiso 0.50 1 d PD . . H48A H 0.0687 0.3355 1.2013 0.139 Uiso 0.50 1 calc PR . . H48B H 0.0621 0.4355 1.2268 0.139 Uiso 0.50 1 calc PR . . C49 C -0.0302(16) 0.3193(11) 1.3372(11) 0.090(5) Uiso 0.50 1 d PD . . H49A H -0.0130 0.3386 1.3865 0.108 Uiso 0.50 1 calc PR . . H49B H -0.1117 0.3450 1.3325 0.108 Uiso 0.50 1 calc PR . . C50 C -0.0407(15) 0.2182(10) 1.3584(11) 0.074(4) Uiso 0.50 1 d PD . . H50A H -0.0974 0.1983 1.3301 0.111 Uiso 0.50 1 calc PR . . H50B H -0.0750 0.1914 1.4235 0.111 Uiso 0.50 1 calc PR . . H50C H 0.0430 0.1939 1.3363 0.111 Uiso 0.50 1 calc PR . . C44A C -0.315(3) 0.4164(19) 1.1055(19) 0.102(16) Uani 0.261(17) 1 d PD A 2 H44D H -0.3936 0.3871 1.1061 0.153 Uiso 0.261(17) 1 calc PR A 2 H44E H -0.3241 0.4856 1.1011 0.153 Uiso 0.261(17) 1 calc PR A 2 H44F H -0.2968 0.3842 1.1609 0.153 Uiso 0.261(17) 1 calc PR A 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 0.02927(16) 0.02915(16) 0.02313(15) 0.00072(11) -0.00134(11) -0.00912(11) In1 0.0315(2) 0.0272(2) 0.0250(2) 0.00055(15) 0.00173(16) -0.00748(15) F1 0.114(3) 0.055(2) 0.037(2) -0.0114(17) -0.023(2) 0.003(2) O1 0.137(6) 0.053(3) 0.101(5) -0.020(3) 0.002(4) 0.031(3) N1 0.030(2) 0.030(2) 0.022(2) -0.0012(17) -0.0013(17) -0.0099(17) C1 0.035(3) 0.018(2) 0.021(2) -0.0023(18) -0.003(2) -0.0012(19) F2 0.159(5) 0.068(3) 0.054(3) -0.031(2) -0.007(3) 0.010(3) N2 0.030(2) 0.025(2) 0.023(2) -0.0015(16) -0.0005(17) -0.0049(16) C2 0.030(3) 0.033(3) 0.018(2) 0.0065(19) 0.004(2) -0.002(2) F3 0.067(2) 0.048(2) 0.080(3) -0.0002(19) -0.028(2) 0.0146(17) N3 0.030(2) 0.029(2) 0.024(2) -0.0018(17) -0.0020(17) -0.0058(17) C3 0.030(3) 0.032(3) 0.036(3) 0.003(2) 0.006(2) -0.003(2) F4 0.0528(19) 0.0447(18) 0.0432(19) -0.0038(15) -0.0195(16) -0.0017(15) C4 0.039(3) 0.034(3) 0.052(4) 0.010(3) -0.002(3) 0.001(2) C5 0.037(3) 0.051(4) 0.047(4) 0.012(3) -0.006(3) 0.007(3) C6 0.038(3) 0.057(4) 0.033(3) 0.000(3) -0.009(2) 0.002(3) C7 0.031(3) 0.041(3) 0.027(3) -0.002(2) -0.005(2) -0.001(2) C8 0.041(3) 0.032(3) 0.045(3) -0.002(2) 0.000(3) -0.008(2) C9 0.053(4) 0.041(3) 0.057(4) -0.016(3) 0.001(3) -0.009(3) C10 0.057(4) 0.028(3) 0.082(5) -0.005(3) -0.002(4) -0.008(3) C11 0.046(3) 0.042(3) 0.037(3) -0.008(2) -0.018(3) -0.002(2) C12 0.059(4) 0.043(3) 0.064(4) -0.005(3) -0.005(3) -0.014(3) C13 0.070(5) 0.067(4) 0.056(4) -0.022(3) -0.014(4) -0.007(4) C14 0.034(3) 0.025(2) 0.022(2) 0.0046(19) -0.002(2) -0.011(2) C15 0.045(3) 0.025(3) 0.027(3) -0.001(2) -0.007(2) -0.009(2) C16 0.055(4) 0.033(3) 0.037(3) -0.002(2) -0.013(3) -0.014(3) C17 0.047(3) 0.042(3) 0.037(3) 0.008(2) -0.019(3) -0.012(3) C18 0.037(3) 0.031(3) 0.037(3) 0.006(2) -0.007(2) -0.009(2) C19 0.033(3) 0.027(3) 0.032(3) 0.000(2) -0.007(2) -0.006(2) C20 0.057(4) 0.030(3) 0.034(3) -0.004(2) -0.008(3) -0.006(2) C21 0.065(4) 0.040(3) 0.040(3) -0.012(3) -0.006(3) -0.003(3) C22 0.074(4) 0.043(3) 0.055(4) -0.017(3) -0.019(3) -0.012(3) C23 0.043(3) 0.031(3) 0.028(3) -0.003(2) -0.007(2) -0.004(2) C24 0.054(4) 0.045(3) 0.042(3) -0.017(3) 0.001(3) -0.013(3) C25 0.044(3) 0.043(3) 0.046(3) -0.012(3) -0.004(3) 0.003(3) C26 0.037(3) 0.030(3) 0.025(3) -0.001(2) -0.007(2) -0.005(2) C27 0.050(3) 0.044(3) 0.031(3) -0.006(2) -0.004(3) 0.003(3) C28 0.069(4) 0.047(3) 0.033(3) -0.013(3) -0.009(3) 0.010(3) C29 0.057(4) 0.051(3) 0.030(3) -0.007(3) -0.008(3) -0.006(3) C30 0.060(4) 0.043(3) 0.030(3) 0.003(2) -0.015(3) 0.003(3) C31 0.045(3) 0.033(3) 0.027(3) -0.001(2) -0.001(2) -0.002(2) C32 0.031(3) 0.027(2) 0.026(3) 0.001(2) -0.001(2) -0.009(2) C33 0.033(3) 0.027(3) 0.039(3) 0.000(2) -0.001(2) -0.008(2) C34 0.034(3) 0.041(3) 0.040(3) 0.002(2) -0.008(2) -0.005(2) C35 0.041(3) 0.039(3) 0.049(3) -0.007(3) -0.016(3) -0.009(2) C36 0.042(3) 0.028(3) 0.054(4) -0.009(2) -0.008(3) -0.007(2) C37 0.033(3) 0.029(3) 0.038(3) 0.001(2) -0.005(2) -0.008(2) C38 0.031(3) 0.030(3) 0.032(3) -0.003(2) 0.001(2) -0.009(2) C39 0.063(4) 0.035(3) 0.030(3) -0.002(2) -0.003(3) -0.006(3) C40 0.079(5) 0.049(4) 0.047(4) -0.023(3) 0.009(3) -0.009(3) C41 0.063(4) 0.038(3) 0.062(4) -0.009(3) -0.001(3) 0.004(3) C42 0.039(3) 0.041(3) 0.055(4) -0.001(3) -0.010(3) -0.002(3) C43 0.032(3) 0.035(3) 0.042(3) -0.002(2) -0.003(2) -0.006(2) C44 0.26(2) 0.096(12) 0.27(3) -0.116(16) -0.18(2) 0.083(15) C44A 0.06(2) 0.041(16) 0.16(4) -0.010(18) 0.01(2) 0.023(14) _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 C38 2.075(5) 2_557 ? Pt1 C38 2.075(5) . ? Pt1 In1 2.5408(7) . ? Pt1 In1 2.5408(7) 2_557 ? In1 N1 2.191(4) . ? In1 N2 2.212(4) . ? F1 C39 1.369(7) . ? O1 C41 1.359(8) . ? O1 C44 1.355(13) . ? O1 C44A 1.391(17) . ? N1 C1 1.354(6) . ? N1 C2 1.417(6) . ? C1 N2 1.348(6) . ? C1 N3 1.374(6) . ? F2 C40 1.356(7) . ? N2 C14 1.427(7) . ? C2 C7 1.407(7) . ? C2 C3 1.433(7) . ? F3 C42 1.360(7) . ? N3 C26 1.492(6) . ? N3 C32 1.502(6) . ? C3 C4 1.403(8) . ? C3 C8 1.506(8) . ? F4 C43 1.361(6) . ? C4 C5 1.379(9) . ? C5 C6 1.386(8) . ? C6 C7 1.392(7) . ? C7 C11 1.521(7) . ? C8 C9 1.531(8) . ? C8 C10 1.548(7) . ? C11 C12 1.526(8) . ? C11 C13 1.533(8) . ? C14 C15 1.404(7) . ? C14 C19 1.409(7) . ? C15 C16 1.379(8) . ? C15 C20 1.519(7) . ? C16 C17 1.369(8) . ? C17 C18 1.389(8) . ? C18 C19 1.383(7) . ? C19 C23 1.530(7) . ? C20 C21 1.546(8) . ? C20 C22 1.551(8) . ? C23 C25 1.533(7) . ? C23 C24 1.538(7) . ? C26 C27 1.512(7) . ? C26 C31 1.534(7) . ? C27 C28 1.536(8) . ? C28 C29 1.536(8) . ? C29 C30 1.508(8) . ? C30 C31 1.504(8) . ? C32 C33 1.520(7) . ? C32 C37 1.536(6) . ? C33 C34 1.526(8) . ? C34 C35 1.522(7) . ? C35 C36 1.521(8) . ? C36 C37 1.534(7) . ? C38 C43 1.380(8) . ? C38 C39 1.385(7) . ? C39 C40 1.377(8) . ? C40 C41 1.398(10) . ? C41 C42 1.361(9) . ? C42 C43 1.378(8) . ? C45 C46 1.507(15) . ? C46 C47 1.405(16) . ? C47 C48 1.499(16) . ? C48 C49 1.578(16) . ? C49 C50 1.395(14) . ? 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 C38 Pt1 C38 180.0(3) 2_557 . ? C38 Pt1 In1 91.97(13) 2_557 . ? C38 Pt1 In1 88.03(13) . . ? C38 Pt1 In1 88.03(13) 2_557 2_557 ? C38 Pt1 In1 91.97(13) . 2_557 ? In1 Pt1 In1 180.000(1) . 2_557 ? N1 In1 N2 60.74(15) . . ? N1 In1 Pt1 156.77(11) . . ? N2 In1 Pt1 142.44(11) . . ? C41 O1 C44 120.2(9) . . ? C41 O1 C44A 122.5(12) . . ? C44 O1 C44A 96.7(16) . . ? C1 N1 C2 124.0(4) . . ? C1 N1 In1 94.4(3) . . ? C2 N1 In1 132.5(3) . . ? N2 C1 N1 111.0(4) . . ? N2 C1 N3 124.9(4) . . ? N1 C1 N3 124.1(4) . . ? C1 N2 C14 129.6(4) . . ? C1 N2 In1 93.7(3) . . ? C14 N2 In1 131.4(3) . . ? C7 C2 N1 118.5(4) . . ? C7 C2 C3 120.5(5) . . ? N1 C2 C3 121.0(5) . . ? C1 N3 C26 118.8(4) . . ? C1 N3 C32 118.6(4) . . ? C26 N3 C32 122.6(4) . . ? C4 C3 C2 117.7(5) . . ? C4 C3 C8 120.7(5) . . ? C2 C3 C8 121.5(5) . . ? C5 C4 C3 120.9(5) . . ? C4 C5 C6 121.0(6) . . ? C5 C6 C7 120.4(6) . . ? C6 C7 C2 119.2(5) . . ? C6 C7 C11 119.9(5) . . ? C2 C7 C11 120.9(5) . . ? C3 C8 C9 111.4(5) . . ? C3 C8 C10 114.1(5) . . ? C9 C8 C10 108.1(5) . . ? C7 C11 C12 109.1(5) . . ? C7 C11 C13 113.7(5) . . ? C12 C11 C13 110.9(5) . . ? C15 C14 C19 120.4(5) . . ? C15 C14 N2 118.0(4) . . ? C19 C14 N2 121.3(4) . . ? C16 C15 C14 118.3(5) . . ? C16 C15 C20 121.9(5) . . ? C14 C15 C20 119.8(5) . . ? C17 C16 C15 122.3(5) . . ? C16 C17 C18 119.1(5) . . ? C19 C18 C17 121.2(5) . . ? C18 C19 C14 118.6(5) . . ? C18 C19 C23 120.7(5) . . ? C14 C19 C23 120.6(5) . . ? C15 C20 C21 112.0(4) . . ? C15 C20 C22 113.4(5) . . ? C21 C20 C22 109.6(5) . . ? C19 C23 C25 113.7(5) . . ? C19 C23 C24 109.8(4) . . ? C25 C23 C24 109.8(4) . . ? N3 C26 C27 114.4(4) . . ? N3 C26 C31 115.9(4) . . ? C27 C26 C31 110.4(4) . . ? C26 C27 C28 110.6(5) . . ? C29 C28 C27 111.3(5) . . ? C30 C29 C28 110.6(5) . . ? C31 C30 C29 112.4(5) . . ? C30 C31 C26 111.3(4) . . ? N3 C32 C33 117.6(4) . . ? N3 C32 C37 114.2(4) . . ? C33 C32 C37 108.7(4) . . ? C32 C33 C34 108.8(4) . . ? C35 C34 C33 111.6(5) . . ? C36 C35 C34 111.7(4) . . ? C35 C36 C37 111.0(4) . . ? C36 C37 C32 108.6(4) . . ? C43 C38 C39 112.4(5) . . ? C43 C38 Pt1 124.1(4) . . ? C39 C38 Pt1 123.5(4) . . ? F1 C39 C40 115.7(5) . . ? F1 C39 C38 119.6(5) . . ? C40 C39 C38 124.7(6) . . ? F2 C40 C39 120.1(7) . . ? F2 C40 C41 119.0(6) . . ? C39 C40 C41 120.8(6) . . ? O1 C41 C42 120.6(7) . . ? O1 C41 C40 123.8(7) . . ? C42 C41 C40 115.6(6) . . ? F3 C42 C41 118.4(5) . . ? F3 C42 C43 119.5(6) . . ? C41 C42 C43 122.1(6) . . ? F4 C43 C42 116.3(5) . . ? F4 C43 C38 119.2(5) . . ? C42 C43 C38 124.4(6) . . ? C47 C46 C45 119.5(15) . . ? C46 C47 C48 121.6(16) . . ? C47 C48 C49 119.6(16) . . ? C50 C49 C48 112.8(14) . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 1.289 _refine_diff_density_min -0.982 _refine_diff_density_rms 0.106 # Attachment 'cmpd10.CIF' data_compound10 _database_code_depnum_ccdc_archive 'CCDC 712766' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C139 H202 F8 In3 N9 O4 Pt' _chemical_formula_weight 2754.65 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.982(6) _cell_length_b 30.124(6) _cell_length_c 16.212(3) _cell_angle_alpha 90.00 _cell_angle_beta 103.94(3) _cell_angle_gamma 90.00 _cell_volume 13263(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.380 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5712 _exptl_absorpt_coefficient_mu 1.633 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.753 _exptl_absorpt_correction_T_max 0.852 _exptl_absorpt_process_details 'Sortav, Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28456 _diffrn_reflns_av_R_equivalents 0.0366 _diffrn_reflns_av_sigmaI/netI 0.0509 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 27.00 _reflns_number_total 14455 _reflns_number_gt 11990 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Two molecules of THF were located in the asymmetric unit of the crystal structure. The atoms of one were refined anisotropically, while the atoms of the other were found to be disordered over two sites. This disorder was successfully modelled and the atoms refined isotropically. ; _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^)+(0.0193P)^2^+37.2549P] 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 14455 _refine_ls_number_parameters 749 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.0715 _refine_ls_wR_factor_gt 0.0667 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.5000 0.218745(5) 0.7500 0.01742(5) Uani 1 2 d S . . In1 In 0.416559(8) 0.183013(7) 0.744892(14) 0.01969(6) Uani 1 1 d . . . F1 F 0.54901(6) 0.17133(6) 0.59935(11) 0.0283(4) Uani 1 1 d . . . O1 O 0.4034(8) 0.2960(5) 1.2288(12) 0.286(10) Uiso 0.636(7) 1 d PD A 1 N1 N 0.37429(9) 0.11878(8) 0.72002(15) 0.0188(5) Uani 1 1 d . . . C1 C 0.34126(11) 0.13194(10) 0.76354(18) 0.0189(6) Uani 1 1 d . . . In2 In 0.5000 0.305841(9) 0.7500 0.02046(7) Uani 1 2 d S . . F2 F 0.52062(8) 0.16890(8) 0.43548(13) 0.0494(6) Uani 1 1 d . . . O2 O 0.11973(15) 0.32335(13) 0.7621(2) 0.0840(12) Uani 1 1 d D . . N2 N 0.34710(8) 0.17557(8) 0.78473(15) 0.0176(5) Uani 1 1 d . . . C2 C 0.38813(11) 0.07478(10) 0.7027(2) 0.0209(7) Uani 1 1 d . . . F3 F 0.38216(8) 0.25668(8) 0.44064(13) 0.0484(6) Uani 1 1 d . . . N3 N 0.30654(9) 0.10558(8) 0.78664(16) 0.0216(6) Uani 1 1 d . . . C3 C 0.37456(11) 0.06030(10) 0.6172(2) 0.0234(7) Uani 1 1 d . . . F4 F 0.41023(7) 0.26186(7) 0.60621(12) 0.0342(5) Uani 1 1 d . . . N4 N 0.46457(9) 0.37105(8) 0.77076(16) 0.0207(5) Uani 1 1 d . . . C4 C 0.38989(13) 0.01854(11) 0.5978(2) 0.0305(8) Uani 1 1 d . . . H4 H 0.3805 0.0082 0.5408 0.037 Uiso 1 1 calc R . . N5 N 0.5000 0.44192(11) 0.7500 0.0273(9) Uani 1 2 d S . . C5 C 0.41857(13) -0.00823(11) 0.6596(2) 0.0338(8) Uani 1 1 d . . . H5 H 0.4284 -0.0368 0.6452 0.041 Uiso 1 1 calc R . . C6 C 0.43270(12) 0.00675(11) 0.7420(2) 0.0290(8) Uani 1 1 d . . . H6 H 0.4529 -0.0116 0.7840 0.035 Uiso 1 1 calc R . . C7 C 0.41817(11) 0.04826(10) 0.7656(2) 0.0234(7) Uani 1 1 d . . . C8 C 0.34606(12) 0.09046(11) 0.5475(2) 0.0291(7) Uani 1 1 d . . . H8 H 0.3231 0.1086 0.5725 0.035 Uiso 1 1 calc R . . C9 C 0.38148(14) 0.12267(12) 0.5193(2) 0.0368(9) Uani 1 1 d . . . H9A H 0.4009 0.1385 0.5689 0.055 Uiso 1 1 calc R . . H9B H 0.3626 0.1441 0.4788 0.055 Uiso 1 1 calc R . . H9C H 0.4036 0.1060 0.4921 0.055 Uiso 1 1 calc R . . C10 C 0.31493(14) 0.06599(14) 0.4703(2) 0.0428(9) Uani 1 1 d . . . H10A H 0.3367 0.0509 0.4400 0.064 Uiso 1 1 calc R . . H10B H 0.2942 0.0874 0.4321 0.064 Uiso 1 1 calc R . . H10C H 0.2940 0.0440 0.4892 0.064 Uiso 1 1 calc R . . C11 C 0.43724(12) 0.06433(11) 0.8562(2) 0.0252(7) Uani 1 1 d . . . H11 H 0.4159 0.0894 0.8661 0.030 Uiso 1 1 calc R . . C12 C 0.43646(14) 0.02837(13) 0.9226(2) 0.0387(9) Uani 1 1 d . . . H12A H 0.4035 0.0152 0.9119 0.058 Uiso 1 1 calc R . . H12B H 0.4449 0.0416 0.9795 0.058 Uiso 1 1 calc R . . H12C H 0.4605 0.0053 0.9190 0.058 Uiso 1 1 calc R . . C13 C 0.49001(12) 0.08193(11) 0.8686(2) 0.0322(8) Uani 1 1 d . . . H13A H 0.5116 0.0578 0.8594 0.048 Uiso 1 1 calc R . . H13B H 0.5016 0.0934 0.9265 0.048 Uiso 1 1 calc R . . H13C H 0.4904 0.1058 0.8278 0.048 Uiso 1 1 calc R . . C14 C 0.30750(11) 0.20472(10) 0.7884(2) 0.0211(6) Uani 1 1 d . . . C15 C 0.31112(12) 0.23042(10) 0.8625(2) 0.0267(7) Uani 1 1 d . . . C16 C 0.27244(13) 0.25909(12) 0.8656(2) 0.0373(9) Uani 1 1 d . . . H16 H 0.2743 0.2766 0.9150 0.045 Uiso 1 1 calc R . . C17 C 0.23179(14) 0.26264(13) 0.7990(3) 0.0438(10) Uani 1 1 d . . . H17 H 0.2053 0.2815 0.8036 0.053 Uiso 1 1 calc R . . C18 C 0.22926(13) 0.23872(12) 0.7249(2) 0.0365(9) Uani 1 1 d . . . H18 H 0.2014 0.2422 0.6784 0.044 Uiso 1 1 calc R . . C19 C 0.26696(12) 0.20963(10) 0.7175(2) 0.0252(7) Uani 1 1 d . . . C20 C 0.35654(12) 0.22844(11) 0.9359(2) 0.0277(7) Uani 1 1 d . . . H20 H 0.3720 0.1986 0.9346 0.033 Uiso 1 1 calc R . . C21 C 0.39402(13) 0.26335(11) 0.9239(2) 0.0341(8) Uani 1 1 d . . . H21A H 0.4031 0.2580 0.8700 0.051 Uiso 1 1 calc R . . H21B H 0.4235 0.2614 0.9709 0.051 Uiso 1 1 calc R . . H21C H 0.3795 0.2930 0.9230 0.051 Uiso 1 1 calc R . . C22 C 0.34531(15) 0.23390(13) 1.0235(2) 0.0417(9) Uani 1 1 d . . . H22A H 0.3331 0.2640 1.0287 0.063 Uiso 1 1 calc R . . H22B H 0.3754 0.2290 1.0680 0.063 Uiso 1 1 calc R . . H22C H 0.3203 0.2122 1.0296 0.063 Uiso 1 1 calc R . . C23 C 0.26563(12) 0.18722(11) 0.6332(2) 0.0264(7) Uani 1 1 d . . . H23 H 0.2798 0.1568 0.6458 0.032 Uiso 1 1 calc R . . C24 C 0.29834(14) 0.21252(12) 0.5857(2) 0.0357(8) Uani 1 1 d . . . H24A H 0.2986 0.1969 0.5327 0.053 Uiso 1 1 calc R . . H24B H 0.3320 0.2142 0.6213 0.053 Uiso 1 1 calc R . . H24C H 0.2854 0.2426 0.5726 0.053 Uiso 1 1 calc R . . C25 C 0.21399(13) 0.18211(13) 0.5751(2) 0.0396(9) Uani 1 1 d . . . H25A H 0.1921 0.1685 0.6069 0.059 Uiso 1 1 calc R . . H25B H 0.2156 0.1632 0.5266 0.059 Uiso 1 1 calc R . . H25C H 0.2012 0.2114 0.5544 0.059 Uiso 1 1 calc R . . C26 C 0.28436(12) 0.06835(11) 0.7305(2) 0.0294(8) Uani 1 1 d . . . H26 H 0.3009 0.0691 0.6822 0.035 Uiso 1 1 calc R . . C27 C 0.22936(12) 0.07387(12) 0.6892(2) 0.0348(8) Uani 1 1 d . . . H27A H 0.2100 0.0688 0.7319 0.042 Uiso 1 1 calc R . . H27B H 0.2228 0.1045 0.6670 0.042 Uiso 1 1 calc R . . C28 C 0.21415(16) 0.04058(16) 0.6167(3) 0.0588(13) Uani 1 1 d . . . H28A H 0.1785 0.0437 0.5905 0.071 Uiso 1 1 calc R . . H28B H 0.2322 0.0470 0.5725 0.071 Uiso 1 1 calc R . . C29 C 0.22497(16) -0.00642(15) 0.6485(3) 0.0687(16) Uani 1 1 d . . . H29A H 0.2174 -0.0271 0.5996 0.082 Uiso 1 1 calc R . . H29B H 0.2034 -0.0141 0.6866 0.082 Uiso 1 1 calc R . . C30 C 0.27831(16) -0.01221(13) 0.6961(4) 0.0676(15) Uani 1 1 d . . . H30A H 0.2997 -0.0090 0.6558 0.081 Uiso 1 1 calc R . . H30B H 0.2831 -0.0425 0.7205 0.081 Uiso 1 1 calc R . . C31 C 0.29351(14) 0.02181(11) 0.7673(3) 0.0452(10) Uani 1 1 d . . . H31A H 0.2742 0.0171 0.8103 0.054 Uiso 1 1 calc R . . H31B H 0.3288 0.0181 0.7953 0.054 Uiso 1 1 calc R . . C32 C 0.29386(12) 0.11578(11) 0.8687(2) 0.0255(7) Uani 1 1 d . . . H32 H 0.3110 0.1444 0.8885 0.031 Uiso 1 1 calc R . . C33 C 0.23999(12) 0.12438(12) 0.8644(2) 0.0318(8) Uani 1 1 d . . . H33A H 0.2211 0.0965 0.8499 0.038 Uiso 1 1 calc R . . H33B H 0.2269 0.1464 0.8193 0.038 Uiso 1 1 calc R . . C34 C 0.23368(14) 0.14177(13) 0.9494(2) 0.0410(9) Uani 1 1 d . . . H34A H 0.2499 0.1711 0.9609 0.049 Uiso 1 1 calc R . . H34B H 0.1982 0.1458 0.9464 0.049 Uiso 1 1 calc R . . C35 C 0.25549(16) 0.11056(15) 1.0213(3) 0.0511(11) Uani 1 1 d . . . H35A H 0.2362 0.0827 1.0142 0.061 Uiso 1 1 calc R . . H35B H 0.2533 0.1242 1.0758 0.061 Uiso 1 1 calc R . . C36 C 0.30918(15) 0.09991(15) 1.0243(2) 0.0499(11) Uani 1 1 d . . . H36A H 0.3293 0.1271 1.0390 0.060 Uiso 1 1 calc R . . H36B H 0.3215 0.0775 1.0691 0.060 Uiso 1 1 calc R . . C37 C 0.31467(15) 0.08217(13) 0.9391(2) 0.0434(10) Uani 1 1 d . . . H37A H 0.2968 0.0536 0.9264 0.052 Uiso 1 1 calc R . . H37B H 0.3499 0.0767 0.9417 0.052 Uiso 1 1 calc R . . C38 C 0.5000 0.39621(14) 0.7500 0.0216(9) Uani 1 2 d S . . C39 C 0.43530(11) 0.38386(10) 0.8276(2) 0.0218(7) Uani 1 1 d . . . C40 C 0.45674(12) 0.39260(10) 0.9142(2) 0.0269(7) Uani 1 1 d . . . C41 C 0.42590(14) 0.40238(11) 0.9674(2) 0.0354(8) Uani 1 1 d . . . H41 H 0.4400 0.4093 1.0254 0.042 Uiso 1 1 calc R . . C42 C 0.37545(14) 0.40237(12) 0.9384(2) 0.0394(9) Uani 1 1 d . . . H42 H 0.3551 0.4093 0.9759 0.047 Uiso 1 1 calc R . . C43 C 0.35458(13) 0.39225(11) 0.8543(2) 0.0333(8) Uani 1 1 d . . . H43 H 0.3197 0.3916 0.8347 0.040 Uiso 1 1 calc R . . C44 C 0.38362(12) 0.38294(10) 0.7978(2) 0.0247(7) Uani 1 1 d . . . C45 C 0.51157(13) 0.38695(12) 0.9518(2) 0.0332(8) Uani 1 1 d . . . H45 H 0.5290 0.3947 0.9067 0.040 Uiso 1 1 calc R . . C46 C 0.53224(15) 0.41664(14) 1.0288(2) 0.0503(11) Uani 1 1 d . . . H46A H 0.5216 0.4473 1.0153 0.075 Uiso 1 1 calc R . . H46B H 0.5683 0.4153 1.0431 0.075 Uiso 1 1 calc R . . H46C H 0.5201 0.4063 1.0774 0.075 Uiso 1 1 calc R . . C47 C 0.52254(15) 0.33813(13) 0.9756(2) 0.0448(10) Uani 1 1 d . . . H47A H 0.5079 0.3302 1.0227 0.067 Uiso 1 1 calc R . . H47B H 0.5583 0.3336 0.9929 0.067 Uiso 1 1 calc R . . H47C H 0.5085 0.3193 0.9264 0.067 Uiso 1 1 calc R . . C48 C 0.35946(12) 0.36961(11) 0.7068(2) 0.0314(8) Uani 1 1 d . . . H48 H 0.3831 0.3762 0.6710 0.038 Uiso 1 1 calc R . . C49 C 0.34914(14) 0.31980(12) 0.7019(3) 0.0404(9) Uani 1 1 d . . . H49A H 0.3800 0.3035 0.7230 0.061 Uiso 1 1 calc R . . H49B H 0.3347 0.3114 0.6428 0.061 Uiso 1 1 calc R . . H49C H 0.3261 0.3125 0.7369 0.061 Uiso 1 1 calc R . . C50 C 0.31138(15) 0.39450(14) 0.6688(3) 0.0502(11) Uani 1 1 d . . . H50A H 0.2859 0.3848 0.6971 0.075 Uiso 1 1 calc R . . H50B H 0.3007 0.3881 0.6079 0.075 Uiso 1 1 calc R . . H50C H 0.3168 0.4265 0.6772 0.075 Uiso 1 1 calc R . . C51 C 0.45196(13) 0.46565(11) 0.7260(2) 0.0348(9) Uani 1 1 d . . . H51 H 0.4263 0.4421 0.7219 0.042 Uiso 1 1 calc R . . C52 C 0.44186(15) 0.49898(13) 0.7900(3) 0.0495(11) Uani 1 1 d . . . H52A H 0.4637 0.5251 0.7927 0.059 Uiso 1 1 calc R . . H52B H 0.4485 0.4853 0.8472 0.059 Uiso 1 1 calc R . . C53 C 0.38786(17) 0.51344(16) 0.7626(4) 0.0713(15) Uani 1 1 d . . . H53A H 0.3665 0.4876 0.7660 0.086 Uiso 1 1 calc R . . H53B H 0.3816 0.5363 0.8024 0.086 Uiso 1 1 calc R . . C54 C 0.3742(2) 0.53203(17) 0.6725(4) 0.0844(18) Uani 1 1 d . . . H54A H 0.3383 0.5381 0.6560 0.101 Uiso 1 1 calc R . . H54B H 0.3916 0.5605 0.6710 0.101 Uiso 1 1 calc R . . C55 C 0.38729(17) 0.50030(16) 0.6097(3) 0.0663(14) Uani 1 1 d . . . H55A H 0.3808 0.5145 0.5530 0.080 Uiso 1 1 calc R . . H55B H 0.3665 0.4734 0.6052 0.080 Uiso 1 1 calc R . . C56 C 0.44146(15) 0.48716(13) 0.6376(3) 0.0501(11) Uani 1 1 d . . . H56A H 0.4624 0.5138 0.6393 0.060 Uiso 1 1 calc R . . H56B H 0.4495 0.4660 0.5962 0.060 Uiso 1 1 calc R . . C57 C 0.48106(11) 0.21632(10) 0.61616(18) 0.0203(6) Uani 1 1 d . . . C58 C 0.50602(11) 0.19395(10) 0.5649(2) 0.0227(7) Uani 1 1 d . . . C59 C 0.49200(13) 0.19197(11) 0.4778(2) 0.0308(8) Uani 1 1 d . . . C60 C 0.45041(13) 0.21263(12) 0.4328(2) 0.0353(8) Uani 1 1 d . . . H60 H 0.4403 0.2113 0.3725 0.042 Uiso 1 1 calc R . . C61 C 0.42431(12) 0.23538(12) 0.4805(2) 0.0318(8) Uani 1 1 d . . . C62 C 0.43929(11) 0.23725(11) 0.5672(2) 0.0243(7) Uani 1 1 d . . . C63 C 0.3967(4) 0.3427(3) 1.2699(7) 0.090(3) Uiso 0.636(7) 1 d PD A 1 H63A H 0.3674 0.3583 1.2357 0.108 Uiso 0.636(7) 1 calc PR A 1 H63B H 0.3925 0.3388 1.3285 0.108 Uiso 0.636(7) 1 calc PR A 1 C64 C 0.4391(3) 0.3665(3) 1.2707(5) 0.077(3) Uiso 0.636(7) 1 d PD A 1 H64A H 0.4678 0.3543 1.3126 0.093 Uiso 0.636(7) 1 calc PR A 1 H64B H 0.4352 0.3983 1.2832 0.093 Uiso 0.636(7) 1 calc PR A 1 C65 C 0.4436(3) 0.3603(3) 1.1870(5) 0.069(2) Uiso 0.636(7) 1 d PD A 1 H65A H 0.4271 0.3853 1.1517 0.083 Uiso 0.636(7) 1 calc PR A 1 H65B H 0.4789 0.3612 1.1868 0.083 Uiso 0.636(7) 1 calc PR A 1 C66 C 0.4239(4) 0.3214(3) 1.1507(6) 0.064(3) Uiso 0.636(7) 1 d PD A 1 H66A H 0.4492 0.3032 1.1331 0.077 Uiso 0.636(7) 1 calc PR A 1 H66B H 0.3965 0.3271 1.1005 0.077 Uiso 0.636(7) 1 calc PR A 1 C67 C 0.0788(2) 0.3439(2) 0.7848(4) 0.0881(18) Uani 1 1 d D . . H67A H 0.0877 0.3535 0.8450 0.106 Uiso 1 1 calc R . . H67B H 0.0507 0.3230 0.7766 0.106 Uiso 1 1 calc R . . C68 C 0.0657(2) 0.38340(19) 0.7265(5) 0.101(2) Uani 1 1 d D . . H68A H 0.0451 0.3746 0.6704 0.122 Uiso 1 1 calc R . . H68B H 0.0483 0.4064 0.7517 0.122 Uiso 1 1 calc R . . C69 C 0.1151(2) 0.39911(19) 0.7198(3) 0.0819(17) Uani 1 1 d D . . H69A H 0.1134 0.4126 0.6635 0.098 Uiso 1 1 calc R . . H69B H 0.1287 0.4212 0.7646 0.098 Uiso 1 1 calc R . . C70 C 0.1453(2) 0.35818(17) 0.7314(3) 0.0742(15) Uani 1 1 d D . . H70A H 0.1522 0.3493 0.6766 0.089 Uiso 1 1 calc R . . H70B H 0.1772 0.3638 0.7725 0.089 Uiso 1 1 calc R . . C64A C 0.4503(7) 0.2754(6) 1.2539(10) 0.092(6) Uiso 0.364(7) 1 d PD A 2 H64C H 0.4835 0.2746 1.2928 0.111 Uiso 0.364(7) 1 calc PR A 2 H64D H 0.4373 0.2447 1.2468 0.111 Uiso 0.364(7) 1 calc PR A 2 C65A C 0.4530(7) 0.2924(6) 1.1761(11) 0.096(6) Uiso 0.364(7) 1 d PD A 2 H65C H 0.4408 0.2707 1.1300 0.116 Uiso 0.364(7) 1 calc PR A 2 H65D H 0.4873 0.3006 1.1763 0.116 Uiso 0.364(7) 1 calc PR A 2 O1A O 0.3853(6) 0.3118(5) 1.2094(9) 0.111(5) Uiso 0.364(7) 1 d PD A 2 C63A C 0.4155(9) 0.3053(10) 1.2921(13) 0.183(13) Uiso 0.364(7) 1 d PD A 2 H63C H 0.3989 0.2894 1.3307 0.220 Uiso 0.364(7) 1 calc PR A 2 H63D H 0.4313 0.3328 1.3189 0.220 Uiso 0.364(7) 1 calc PR A 2 C66A C 0.4169(10) 0.3372(9) 1.164(2) 0.173(15) Uiso 0.364(7) 1 d PD A 2 H66C H 0.4327 0.3637 1.1955 0.208 Uiso 0.364(7) 1 calc PR A 2 H66D H 0.4007 0.3444 1.1046 0.208 Uiso 0.364(7) 1 calc PR A 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 0.01514(9) 0.01777(8) 0.02021(9) 0.000 0.00597(7) 0.000 In1 0.01640(11) 0.02129(11) 0.02221(11) 0.00005(9) 0.00630(9) -0.00250(8) F1 0.0229(10) 0.0336(11) 0.0284(10) -0.0033(8) 0.0063(8) 0.0072(8) N1 0.0173(13) 0.0186(13) 0.0224(13) -0.0022(10) 0.0085(11) -0.0026(10) C1 0.0160(15) 0.0212(15) 0.0186(15) 0.0001(12) 0.0027(13) 0.0003(12) In2 0.02217(16) 0.01680(15) 0.02331(16) 0.000 0.00725(13) 0.000 F2 0.0494(14) 0.0718(16) 0.0284(11) -0.0127(11) 0.0120(10) 0.0180(12) O2 0.090(3) 0.092(3) 0.074(2) 0.025(2) 0.028(2) 0.034(2) N2 0.0114(12) 0.0203(13) 0.0223(13) 0.0003(10) 0.0067(11) -0.0003(10) C2 0.0182(16) 0.0191(15) 0.0282(17) -0.0029(13) 0.0109(14) -0.0048(12) F3 0.0355(12) 0.0685(15) 0.0341(12) 0.0025(11) -0.0054(10) 0.0193(11) N3 0.0209(14) 0.0209(13) 0.0258(14) -0.0041(11) 0.0109(12) -0.0058(11) C3 0.0173(16) 0.0273(17) 0.0276(17) -0.0015(14) 0.0092(14) -0.0016(13) F4 0.0273(11) 0.0448(12) 0.0305(10) 0.0015(9) 0.0065(9) 0.0148(9) N4 0.0208(14) 0.0172(12) 0.0260(14) -0.0017(11) 0.0095(11) 0.0008(11) C4 0.0331(19) 0.0285(18) 0.0331(19) -0.0107(15) 0.0143(16) -0.0025(15) N5 0.029(2) 0.0149(18) 0.042(2) 0.000 0.0168(19) 0.000 C5 0.037(2) 0.0211(17) 0.049(2) -0.0055(16) 0.0209(18) 0.0017(15) C6 0.0276(18) 0.0248(17) 0.038(2) 0.0053(15) 0.0147(16) 0.0025(14) C7 0.0189(16) 0.0238(16) 0.0310(18) -0.0004(14) 0.0128(14) -0.0018(13) C8 0.0278(18) 0.0337(19) 0.0265(17) -0.0075(15) 0.0077(15) 0.0017(15) C9 0.039(2) 0.042(2) 0.0296(19) 0.0035(16) 0.0089(17) -0.0028(17) C10 0.037(2) 0.055(2) 0.034(2) -0.0091(19) 0.0038(18) -0.0005(19) C11 0.0241(17) 0.0277(17) 0.0250(17) 0.0021(14) 0.0082(14) 0.0034(14) C12 0.040(2) 0.045(2) 0.0303(19) 0.0101(17) 0.0085(17) 0.0036(18) C13 0.0256(18) 0.0326(19) 0.037(2) -0.0027(16) 0.0057(16) 0.0024(15) C14 0.0196(16) 0.0186(15) 0.0272(17) 0.0011(13) 0.0099(13) -0.0010(12) C15 0.0253(17) 0.0257(17) 0.0310(18) -0.0012(14) 0.0109(15) 0.0020(13) C16 0.035(2) 0.040(2) 0.038(2) -0.0097(17) 0.0125(17) 0.0108(17) C17 0.035(2) 0.047(2) 0.051(2) -0.007(2) 0.0147(19) 0.0182(18) C18 0.0276(19) 0.040(2) 0.040(2) 0.0033(17) 0.0054(17) 0.0109(16) C19 0.0214(17) 0.0237(17) 0.0314(18) 0.0029(14) 0.0078(14) 0.0014(13) C20 0.0286(18) 0.0279(18) 0.0262(17) -0.0039(14) 0.0058(15) 0.0010(14) C21 0.0312(19) 0.0313(18) 0.039(2) -0.0064(16) 0.0073(17) 0.0006(16) C22 0.047(2) 0.048(2) 0.032(2) -0.0102(18) 0.0121(18) -0.0015(19) C23 0.0221(17) 0.0304(18) 0.0256(17) 0.0017(14) 0.0033(14) 0.0024(14) C24 0.038(2) 0.040(2) 0.0295(19) 0.0041(16) 0.0103(17) -0.0005(17) C25 0.031(2) 0.043(2) 0.038(2) -0.0020(17) -0.0038(17) 0.0039(17) C26 0.0267(18) 0.0275(18) 0.039(2) -0.0072(15) 0.0171(16) -0.0099(14) C27 0.0237(18) 0.037(2) 0.042(2) -0.0080(17) 0.0048(16) -0.0104(15) C28 0.041(3) 0.082(3) 0.057(3) -0.033(3) 0.019(2) -0.029(2) C29 0.050(3) 0.056(3) 0.112(4) -0.054(3) 0.043(3) -0.033(2) C30 0.052(3) 0.031(2) 0.131(5) -0.033(3) 0.044(3) -0.014(2) C31 0.034(2) 0.0234(18) 0.081(3) 0.0005(19) 0.021(2) -0.0050(16) C32 0.0264(17) 0.0246(16) 0.0296(18) -0.0002(14) 0.0151(15) -0.0022(14) C33 0.0232(18) 0.040(2) 0.036(2) 0.0000(16) 0.0148(16) -0.0015(15) C34 0.035(2) 0.050(2) 0.045(2) -0.0024(19) 0.0222(19) 0.0024(18) C35 0.053(3) 0.064(3) 0.046(2) 0.002(2) 0.031(2) -0.002(2) C36 0.051(3) 0.067(3) 0.036(2) 0.018(2) 0.019(2) 0.015(2) C37 0.047(2) 0.049(2) 0.040(2) 0.0135(18) 0.0231(19) 0.0175(19) C38 0.020(2) 0.023(2) 0.022(2) 0.000 0.0051(19) 0.000 C39 0.0235(17) 0.0160(15) 0.0292(17) 0.0002(13) 0.0128(14) 0.0001(12) C40 0.0291(18) 0.0223(16) 0.0313(18) -0.0029(14) 0.0114(15) 0.0007(14) C41 0.043(2) 0.034(2) 0.0309(19) -0.0075(16) 0.0127(17) 0.0018(17) C42 0.041(2) 0.040(2) 0.046(2) -0.0018(18) 0.0282(19) 0.0040(17) C43 0.0247(18) 0.0318(19) 0.048(2) -0.0007(17) 0.0187(17) 0.0027(15) C44 0.0251(17) 0.0191(15) 0.0322(18) -0.0009(14) 0.0113(15) 0.0015(13) C45 0.032(2) 0.040(2) 0.0281(18) -0.0069(16) 0.0085(16) -0.0011(16) C46 0.047(3) 0.062(3) 0.039(2) -0.018(2) 0.006(2) -0.007(2) C47 0.045(2) 0.047(2) 0.039(2) 0.0009(19) 0.0027(19) 0.0131(19) C48 0.0238(18) 0.0359(19) 0.035(2) -0.0006(16) 0.0080(16) 0.0016(15) C49 0.038(2) 0.037(2) 0.044(2) -0.0130(18) 0.0066(19) -0.0017(17) C50 0.041(2) 0.049(2) 0.054(3) -0.004(2) -0.001(2) 0.0095(19) C51 0.033(2) 0.0177(16) 0.059(2) 0.0044(16) 0.0212(18) 0.0060(14) C52 0.052(3) 0.031(2) 0.075(3) -0.004(2) 0.034(2) 0.0081(19) C53 0.055(3) 0.056(3) 0.114(5) -0.005(3) 0.044(3) 0.025(2) C54 0.070(4) 0.056(3) 0.129(5) 0.018(3) 0.027(4) 0.038(3) C55 0.053(3) 0.053(3) 0.091(4) 0.029(3) 0.014(3) 0.020(2) C56 0.051(3) 0.037(2) 0.068(3) 0.020(2) 0.026(2) 0.0132(19) C57 0.0203(16) 0.0242(16) 0.0181(15) 0.0002(13) 0.0078(13) -0.0034(13) C58 0.0197(16) 0.0246(17) 0.0230(16) -0.0011(13) 0.0038(13) 0.0003(13) C59 0.032(2) 0.037(2) 0.0253(18) -0.0059(15) 0.0093(16) 0.0035(15) C60 0.036(2) 0.047(2) 0.0217(17) -0.0021(16) 0.0033(16) 0.0013(17) C61 0.0249(18) 0.039(2) 0.0274(18) 0.0026(16) -0.0014(15) 0.0041(15) C62 0.0209(16) 0.0280(17) 0.0247(16) 0.0001(14) 0.0068(14) 0.0020(14) C67 0.072(4) 0.121(5) 0.080(4) -0.024(4) 0.035(3) -0.013(4) C68 0.077(4) 0.062(4) 0.140(6) -0.042(4) -0.023(4) 0.014(3) C69 0.107(5) 0.083(4) 0.061(3) 0.008(3) 0.029(3) 0.028(4) C70 0.090(4) 0.071(4) 0.062(3) 0.006(3) 0.020(3) 0.018(3) _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 C57 2.107(3) . ? Pt1 C57 2.107(3) 2_656 ? Pt1 In1 2.5542(5) . ? Pt1 In1 2.5542(5) 2_656 ? Pt1 In2 2.6237(6) . ? In1 N2 2.202(2) . ? In1 N1 2.253(2) . ? In1 F1 2.5011(19) 2_656 ? F1 C58 1.378(3) . ? F1 In1 2.5011(19) 2_656 ? O1 C63 1.588(15) . ? O1 C66 1.694(15) . ? N1 C1 1.350(4) . ? N1 C2 1.428(4) . ? C1 N2 1.358(4) . ? C1 N3 1.375(4) . ? In2 N4 2.262(2) 2_656 ? In2 N4 2.262(2) . ? F2 C59 1.363(4) . ? O2 C67 1.426(6) . ? O2 C70 1.426(6) . ? N2 C14 1.426(4) . ? C2 C7 1.404(4) . ? C2 C3 1.415(4) . ? F3 C61 1.361(4) . ? N3 C26 1.483(4) . ? N3 C32 1.490(4) . ? C3 C4 1.389(4) . ? C3 C8 1.517(4) . ? F4 C62 1.363(4) . ? N4 C38 1.353(3) . ? N4 C39 1.425(4) . ? C4 C5 1.383(5) . ? N5 C38 1.377(5) . ? N5 C51 1.489(4) . ? N5 C51 1.489(4) 2_656 ? C5 C6 1.374(5) . ? C6 C7 1.396(4) . ? C7 C11 1.517(4) . ? C8 C10 1.531(5) . ? C8 C9 1.534(5) . ? C11 C12 1.531(4) . ? C11 C13 1.536(4) . ? C14 C15 1.411(4) . ? C14 C19 1.415(4) . ? C15 C16 1.395(5) . ? C15 C20 1.519(5) . ? C16 C17 1.371(5) . ? C17 C18 1.388(5) . ? C18 C19 1.399(4) . ? C19 C23 1.516(4) . ? C20 C21 1.531(5) . ? C20 C22 1.535(5) . ? C23 C25 1.531(5) . ? C23 C24 1.534(5) . ? C26 C31 1.521(5) . ? C26 C27 1.532(5) . ? C27 C28 1.525(5) . ? C28 C29 1.513(7) . ? C29 C30 1.516(6) . ? C30 C31 1.525(6) . ? C32 C33 1.514(4) . ? C32 C37 1.532(5) . ? C33 C34 1.524(5) . ? C34 C35 1.507(5) . ? C35 C36 1.525(5) . ? C36 C37 1.523(5) . ? C38 N4 1.353(3) 2_656 ? C39 C44 1.410(4) . ? C39 C40 1.413(4) . ? C40 C41 1.391(5) . ? C40 C45 1.518(5) . ? C41 C42 1.376(5) . ? C42 C43 1.382(5) . ? C43 C44 1.392(4) . ? C44 C48 1.520(5) . ? C45 C46 1.531(5) . ? C45 C47 1.533(5) . ? C48 C49 1.526(5) . ? C48 C50 1.534(5) . ? C51 C52 1.519(5) . ? C51 C56 1.535(5) . ? C52 C53 1.532(6) . ? C53 C54 1.524(7) . ? C54 C55 1.505(7) . ? C55 C56 1.526(6) . ? C57 C58 1.383(4) . ? C57 C62 1.395(4) . ? C58 C59 1.373(4) . ? C59 C60 1.365(5) . ? C60 C61 1.369(5) . ? C61 C62 1.367(4) . ? C63 C64 1.385(10) . ? C64 C65 1.405(10) . ? C65 C66 1.365(11) . ? C67 C68 1.509(8) . ? C68 C69 1.490(7) . ? C69 C70 1.481(6) . ? C64A C65A 1.381(15) . ? C64A C63A 1.560(18) . ? C65A C66A 1.670(18) . ? O1A C63A 1.415(18) . ? O1A C66A 1.485(18) . ? 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 C57 Pt1 C57 176.03(16) . 2_656 ? C57 Pt1 In1 87.18(8) . . ? C57 Pt1 In1 91.14(9) 2_656 . ? C57 Pt1 In1 91.14(9) . 2_656 ? C57 Pt1 In1 87.18(8) 2_656 2_656 ? In1 Pt1 In1 130.150(17) . 2_656 ? C57 Pt1 In2 91.99(8) . . ? C57 Pt1 In2 91.99(8) 2_656 . ? In1 Pt1 In2 114.925(9) . . ? In1 Pt1 In2 114.925(9) 2_656 . ? N2 In1 N1 60.17(9) . . ? N2 In1 F1 80.91(8) . 2_656 ? N1 In1 F1 96.76(8) . 2_656 ? N2 In1 Pt1 153.88(6) . . ? N1 In1 Pt1 143.53(6) . . ? F1 In1 Pt1 84.25(5) 2_656 . ? C58 F1 In1 115.21(16) . 2_656 ? C63 O1 C66 90.5(10) . . ? C1 N1 C2 128.9(2) . . ? C1 N1 In1 92.88(17) . . ? C2 N1 In1 132.60(19) . . ? N1 C1 N2 111.1(3) . . ? N1 C1 N3 126.2(3) . . ? N2 C1 N3 122.7(3) . . ? N4 In2 N4 59.43(12) 2_656 . ? N4 In2 Pt1 150.29(6) 2_656 . ? N4 In2 Pt1 150.29(6) . . ? C67 O2 C70 105.9(4) . . ? C1 N2 C14 124.0(2) . . ? C1 N2 In1 94.89(17) . . ? C14 N2 In1 134.34(19) . . ? C7 C2 C3 120.5(3) . . ? C7 C2 N1 121.9(3) . . ? C3 C2 N1 117.2(3) . . ? C1 N3 C26 119.2(2) . . ? C1 N3 C32 117.4(2) . . ? C26 N3 C32 123.4(2) . . ? C4 C3 C2 118.4(3) . . ? C4 C3 C8 120.6(3) . . ? C2 C3 C8 120.9(3) . . ? C38 N4 C39 125.3(2) . . ? C38 N4 In2 94.4(2) . . ? C39 N4 In2 132.23(19) . . ? C5 C4 C3 121.4(3) . . ? C38 N5 C51 118.69(18) . . ? C38 N5 C51 118.69(18) . 2_656 ? C51 N5 C51 122.6(4) . 2_656 ? C6 C5 C4 119.6(3) . . ? C5 C6 C7 121.7(3) . . ? C6 C7 C2 118.3(3) . . ? C6 C7 C11 119.6(3) . . ? C2 C7 C11 122.1(3) . . ? C3 C8 C10 114.4(3) . . ? C3 C8 C9 109.8(3) . . ? C10 C8 C9 110.0(3) . . ? C7 C11 C12 113.2(3) . . ? C7 C11 C13 109.8(3) . . ? C12 C11 C13 109.2(3) . . ? C15 C14 C19 120.9(3) . . ? C15 C14 N2 118.4(3) . . ? C19 C14 N2 120.6(3) . . ? C16 C15 C14 118.2(3) . . ? C16 C15 C20 120.4(3) . . ? C14 C15 C20 121.4(3) . . ? C17 C16 C15 121.6(3) . . ? C16 C17 C18 120.0(3) . . ? C17 C18 C19 121.2(3) . . ? C18 C19 C14 118.0(3) . . ? C18 C19 C23 120.1(3) . . ? C14 C19 C23 121.8(3) . . ? C15 C20 C21 110.0(3) . . ? C15 C20 C22 113.7(3) . . ? C21 C20 C22 110.1(3) . . ? C19 C23 C25 114.5(3) . . ? C19 C23 C24 110.1(3) . . ? C25 C23 C24 109.2(3) . . ? N3 C26 C31 116.8(3) . . ? N3 C26 C27 114.5(3) . . ? C31 C26 C27 109.1(3) . . ? C28 C27 C26 109.3(3) . . ? C29 C28 C27 110.9(4) . . ? C28 C29 C30 111.9(3) . . ? C29 C30 C31 111.6(3) . . ? C26 C31 C30 109.5(4) . . ? N3 C32 C33 116.3(3) . . ? N3 C32 C37 113.5(3) . . ? C33 C32 C37 110.1(3) . . ? C32 C33 C34 110.4(3) . . ? C35 C34 C33 111.8(3) . . ? C34 C35 C36 111.6(3) . . ? C37 C36 C35 111.0(4) . . ? C36 C37 C32 109.9(3) . . ? N4 C38 N4 111.9(4) . 2_656 ? N4 C38 N5 124.07(18) . . ? N4 C38 N5 124.07(18) 2_656 . ? C44 C39 C40 119.9(3) . . ? C44 C39 N4 118.4(3) . . ? C40 C39 N4 121.4(3) . . ? C41 C40 C39 118.6(3) . . ? C41 C40 C45 119.5(3) . . ? C39 C40 C45 121.6(3) . . ? C42 C41 C40 121.8(3) . . ? C41 C42 C43 119.5(3) . . ? C42 C43 C44 121.3(3) . . ? C43 C44 C39 118.9(3) . . ? C43 C44 C48 119.9(3) . . ? C39 C44 C48 121.1(3) . . ? C40 C45 C46 114.1(3) . . ? C40 C45 C47 109.3(3) . . ? C46 C45 C47 110.0(3) . . ? C44 C48 C49 110.1(3) . . ? C44 C48 C50 113.7(3) . . ? C49 C48 C50 108.8(3) . . ? N5 C51 C52 116.3(3) . . ? N5 C51 C56 113.9(3) . . ? C52 C51 C56 109.5(3) . . ? C51 C52 C53 108.8(4) . . ? C54 C53 C52 112.7(4) . . ? C55 C54 C53 111.6(4) . . ? C54 C55 C56 110.6(4) . . ? C55 C56 C51 109.8(3) . . ? C58 C57 C62 110.7(3) . . ? C58 C57 Pt1 126.7(2) . . ? C62 C57 Pt1 122.6(2) . . ? C59 C58 F1 113.6(3) . . ? C59 C58 C57 125.4(3) . . ? F1 C58 C57 121.0(3) . . ? F2 C59 C60 119.5(3) . . ? F2 C59 C58 118.8(3) . . ? C60 C59 C58 121.7(3) . . ? C59 C60 C61 115.4(3) . . ? F3 C61 C62 119.0(3) . . ? F3 C61 C60 119.1(3) . . ? C62 C61 C60 121.9(3) . . ? F4 C62 C61 115.4(3) . . ? F4 C62 C57 119.6(3) . . ? C61 C62 C57 125.0(3) . . ? C64 C63 O1 105.9(10) . . ? C63 C64 C65 101.4(8) . . ? C66 C65 C64 114.3(8) . . ? C65 C66 O1 103.8(9) . . ? O2 C67 C68 105.6(5) . . ? C69 C68 C67 102.0(5) . . ? C70 C69 C68 103.7(5) . . ? O2 C70 C69 109.7(5) . . ? C65A C64A C63A 109.0(17) . . ? C64A C65A C66A 103.8(16) . . ? C63A O1A C66A 104(2) . . ? O1A C63A C64A 89.4(15) . . ? O1A C66A C65A 86.7(14) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.899 _refine_diff_density_min -0.631 _refine_diff_density_rms 0.092 # Attachment 'cmpd11.CIF' data_compound11 _database_code_depnum_ccdc_archive 'CCDC 712767' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C129 H184 F8 In3 N9 O3 Pt' _chemical_formula_weight 2600.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 28.285(5) _cell_length_b 30.155(5) _cell_length_c 15.337(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 105.309(5) _cell_angle_gamma 90.000(5) _cell_volume 12617(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.369 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5368 _exptl_absorpt_coefficient_mu 1.711 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.670 _exptl_absorpt_correction_T_max 0.847 _exptl_absorpt_process_details 'Sortav, Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21694 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_sigmaI/netI 0.0491 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11096 _reflns_number_gt 9184 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The atoms of one half of a molecule of diethyl ether of crystallisation in the asymmetric unit of the crystal structure were anisotropically refined ; _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^)+(0.0118P)^2^+25.2685P] 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 11096 _refine_ls_number_parameters 706 _refine_ls_number_restraints 26 _refine_ls_R_factor_all 0.0438 _refine_ls_R_factor_gt 0.0308 _refine_ls_wR_factor_ref 0.0605 _refine_ls_wR_factor_gt 0.0572 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.0000 0.213471(6) 0.7500 0.01878(5) Uani 1 2 d S . . In1 In 0.083144(8) 0.179749(8) 0.754702(16) 0.02107(7) Uani 1 1 d . . . F1 F 0.04681(6) 0.16494(6) 0.59169(12) 0.0308(5) Uani 1 1 d . . . O1 O -0.06864(10) 0.20203(10) 0.31837(17) 0.0505(8) Uani 1 1 d . . . N1 N 0.12638(9) 0.11652(9) 0.77734(17) 0.0203(6) Uani 1 1 d . . . C1 C 0.15823(10) 0.13119(11) 0.7319(2) 0.0203(7) Uani 1 1 d . . . In2 In 0.0000 0.300774(11) 0.7500 0.02198(8) Uani 1 2 d S . . F2 F 0.01702(8) 0.15938(8) 0.41781(13) 0.0485(6) Uani 1 1 d . . . O2 O 0.0000 0.3316(2) 0.2500 0.113(2) Uani 1 2 d SDU . . N2 N 0.15071(9) 0.17464(8) 0.70948(17) 0.0193(6) Uani 1 1 d . . . C2 C 0.11432(11) 0.07206(11) 0.7949(2) 0.0226(8) Uani 1 1 d . . . F3 F -0.12043(7) 0.24823(8) 0.41625(14) 0.0478(6) Uani 1 1 d . . . N3 N 0.19325(9) 0.10599(9) 0.70702(18) 0.0219(6) Uani 1 1 d . . . C3 C 0.13057(11) 0.05683(11) 0.8854(2) 0.0252(8) Uani 1 1 d . . . F4 F -0.09157(7) 0.25500(7) 0.59242(13) 0.0358(5) Uani 1 1 d . . . N4 N 0.03402(9) 0.36631(8) 0.72598(17) 0.0193(6) Uani 1 1 d . . . C4 C 0.11866(12) 0.01372(12) 0.9045(3) 0.0336(9) Uani 1 1 d . . . H4 H 0.1307 0.0024 0.9641 0.040 Uiso 1 1 calc R . . N5 N 0.0000 0.43734(12) 0.7500 0.0202(9) Uani 1 2 d S . . C5 C 0.08951(13) -0.01296(12) 0.8379(3) 0.0376(10) Uani 1 1 d . . . H5 H 0.0819 -0.0423 0.8520 0.045 Uiso 1 1 calc R . . C6 C 0.07175(13) 0.00306(12) 0.7521(3) 0.0331(9) Uani 1 1 d . . . H6 H 0.0510 -0.0152 0.7076 0.040 Uiso 1 1 calc R . . C7 C 0.08330(11) 0.04569(11) 0.7282(2) 0.0259(8) Uani 1 1 d . . . C8 C 0.15877(12) 0.08709(12) 0.9598(2) 0.0298(8) Uani 1 1 d . . . H8 H 0.1803 0.1065 0.9337 0.036 Uiso 1 1 calc R . . C9 C 0.19164(13) 0.06257(14) 1.0410(3) 0.0451(11) Uani 1 1 d . . . H9A H 0.1712 0.0465 1.0730 0.068 Uiso 1 1 calc R . . H9B H 0.2122 0.0840 1.0820 0.068 Uiso 1 1 calc R . . H9C H 0.2125 0.0415 1.0198 0.068 Uiso 1 1 calc R . . C10 C 0.12353(13) 0.11714(13) 0.9928(2) 0.0390(10) Uani 1 1 d . . . H10A H 0.1028 0.1334 0.9413 0.058 Uiso 1 1 calc R . . H10B H 0.1423 0.1383 1.0371 0.058 Uiso 1 1 calc R . . H10C H 0.1029 0.0991 1.0210 0.058 Uiso 1 1 calc R . . C11 C 0.06019(12) 0.06235(12) 0.6337(2) 0.0285(8) Uani 1 1 d . . . H11 H 0.0788 0.0892 0.6235 0.034 Uiso 1 1 calc R . . C12 C 0.06214(14) 0.02845(14) 0.5610(3) 0.0460(11) Uani 1 1 d . . . H12A H 0.0959 0.0181 0.5700 0.069 Uiso 1 1 calc R . . H12B H 0.0508 0.0422 0.5013 0.069 Uiso 1 1 calc R . . H12C H 0.0409 0.0032 0.5650 0.069 Uiso 1 1 calc R . . C13 C 0.00678(12) 0.07634(13) 0.6245(3) 0.0371(9) Uani 1 1 d . . . H13A H -0.0120 0.0508 0.6364 0.056 Uiso 1 1 calc R . . H13B H -0.0078 0.0873 0.5631 0.056 Uiso 1 1 calc R . . H13C H 0.0061 0.0999 0.6682 0.056 Uiso 1 1 calc R . . C14 C 0.18791(11) 0.20581(10) 0.7041(2) 0.0204(7) Uani 1 1 d . . . C15 C 0.22959(11) 0.21148(11) 0.7780(2) 0.0238(8) Uani 1 1 d . . . C16 C 0.26396(12) 0.24368(12) 0.7703(3) 0.0343(9) Uani 1 1 d . . . H16 H 0.2925 0.2478 0.8187 0.041 Uiso 1 1 calc R . . C17 C 0.25707(14) 0.26957(13) 0.6936(3) 0.0393(10) Uani 1 1 d . . . H17 H 0.2811 0.2909 0.6891 0.047 Uiso 1 1 calc R . . C18 C 0.21569(13) 0.26453(12) 0.6240(2) 0.0342(9) Uani 1 1 d . . . H18 H 0.2109 0.2832 0.5725 0.041 Uiso 1 1 calc R . . C19 C 0.18035(11) 0.23278(11) 0.6269(2) 0.0244(8) Uani 1 1 d . . . C20 C 0.23615(12) 0.18669(11) 0.8665(2) 0.0268(8) Uani 1 1 d . . . H20 H 0.2234 0.1559 0.8514 0.032 Uiso 1 1 calc R . . C21 C 0.28968(12) 0.18271(13) 0.9228(2) 0.0358(9) Uani 1 1 d . . . H21A H 0.3099 0.1716 0.8846 0.054 Uiso 1 1 calc R . . H21B H 0.2916 0.1621 0.9731 0.054 Uiso 1 1 calc R . . H21C H 0.3017 0.2119 0.9468 0.054 Uiso 1 1 calc R . . C22 C 0.20498(13) 0.20843(13) 0.9232(2) 0.0370(9) Uani 1 1 d . . . H22A H 0.2159 0.2390 0.9375 0.055 Uiso 1 1 calc R . . H22B H 0.2087 0.1917 0.9794 0.055 Uiso 1 1 calc R . . H22C H 0.1705 0.2084 0.8887 0.055 Uiso 1 1 calc R . . C23 C 0.13397(12) 0.22902(11) 0.5498(2) 0.0269(8) Uani 1 1 d . . . H23 H 0.1204 0.1985 0.5514 0.032 Uiso 1 1 calc R . . C24 C 0.14314(14) 0.23589(14) 0.4561(2) 0.0429(10) Uani 1 1 d . . . H24A H 0.1520 0.2669 0.4496 0.064 Uiso 1 1 calc R . . H24B H 0.1133 0.2286 0.4090 0.064 Uiso 1 1 calc R . . H24C H 0.1699 0.2166 0.4500 0.064 Uiso 1 1 calc R . . C25 C 0.09535(13) 0.26233(12) 0.5622(3) 0.0368(9) Uani 1 1 d . . . H25A H 0.0871 0.2562 0.6192 0.055 Uiso 1 1 calc R . . H25B H 0.0658 0.2596 0.5118 0.055 Uiso 1 1 calc R . . H25C H 0.1084 0.2925 0.5636 0.055 Uiso 1 1 calc R . . C26 C 0.21619(11) 0.06806(11) 0.7647(2) 0.0250(8) Uani 1 1 d . . . H26 H 0.2008 0.0679 0.8164 0.030 Uiso 1 1 calc R . . C27 C 0.20649(13) 0.02203(12) 0.7227(3) 0.0375(10) Uani 1 1 d . . . H27A H 0.1711 0.0186 0.6929 0.045 Uiso 1 1 calc R . . H27B H 0.2248 0.0183 0.6764 0.045 Uiso 1 1 calc R . . C28 C 0.22262(14) -0.01314(13) 0.7959(3) 0.0468(11) Uani 1 1 d . . . H28A H 0.2027 -0.0105 0.8398 0.056 Uiso 1 1 calc R . . H28B H 0.2170 -0.0430 0.7681 0.056 Uiso 1 1 calc R . . C29 C 0.27633(14) -0.00813(13) 0.8449(3) 0.0507(12) Uani 1 1 d . . . H29A H 0.2965 -0.0151 0.8029 0.061 Uiso 1 1 calc R . . H29B H 0.2849 -0.0296 0.8956 0.061 Uiso 1 1 calc R . . C30 C 0.28813(14) 0.03868(13) 0.8817(3) 0.0428(10) Uani 1 1 d . . . H30A H 0.2718 0.0441 0.9304 0.051 Uiso 1 1 calc R . . H30B H 0.3239 0.0415 0.9081 0.051 Uiso 1 1 calc R . . C31 C 0.27134(12) 0.07337(12) 0.8080(2) 0.0304(9) Uani 1 1 d . . . H31A H 0.2895 0.0697 0.7615 0.036 Uiso 1 1 calc R . . H31B H 0.2782 0.1034 0.8343 0.036 Uiso 1 1 calc R . . C32 C 0.20466(12) 0.11741(12) 0.6203(2) 0.0274(8) Uani 1 1 d . . . H32 H 0.1878 0.1464 0.6026 0.033 Uiso 1 1 calc R . . C33 C 0.18182(15) 0.08688(14) 0.5422(3) 0.0474(11) Uani 1 1 d . . . H33A H 0.1466 0.0827 0.5387 0.057 Uiso 1 1 calc R . . H33B H 0.1980 0.0575 0.5527 0.057 Uiso 1 1 calc R . . C34 C 0.18708(15) 0.10600(14) 0.4534(3) 0.0467(11) Uani 1 1 d . . . H34A H 0.1747 0.0841 0.4045 0.056 Uiso 1 1 calc R . . H34B H 0.1666 0.1330 0.4386 0.056 Uiso 1 1 calc R . . C35 C 0.23950(15) 0.11756(14) 0.4568(3) 0.0464(11) Uani 1 1 d . . . H35A H 0.2586 0.0899 0.4593 0.056 Uiso 1 1 calc R . . H35B H 0.2402 0.1335 0.4007 0.056 Uiso 1 1 calc R . . C36 C 0.26338(14) 0.14603(14) 0.5372(3) 0.0448(11) Uani 1 1 d . . . H36A H 0.2485 0.1760 0.5284 0.054 Uiso 1 1 calc R . . H36B H 0.2986 0.1492 0.5405 0.054 Uiso 1 1 calc R . . C37 C 0.25817(12) 0.12711(13) 0.6260(2) 0.0336(9) Uani 1 1 d . . . H37A H 0.2712 0.1486 0.6753 0.040 Uiso 1 1 calc R . . H37B H 0.2775 0.0994 0.6401 0.040 Uiso 1 1 calc R . . C38 C 0.0000 0.39123(15) 0.7500 0.0210(10) Uani 1 2 d S . . C39 C 0.06145(11) 0.37867(10) 0.6638(2) 0.0220(7) Uani 1 1 d . . . C40 C 0.11319(11) 0.37854(11) 0.6940(2) 0.0243(8) Uani 1 1 d . . . C41 C 0.14035(13) 0.38807(12) 0.6330(3) 0.0326(9) Uani 1 1 d . . . H41 H 0.1751 0.3882 0.6530 0.039 Uiso 1 1 calc R . . C42 C 0.11752(13) 0.39731(12) 0.5437(3) 0.0367(9) Uani 1 1 d . . . H42 H 0.1366 0.4041 0.5029 0.044 Uiso 1 1 calc R . . C43 C 0.06733(13) 0.39666(12) 0.5135(2) 0.0329(9) Uani 1 1 d . . . H43 H 0.0521 0.4029 0.4517 0.039 Uiso 1 1 calc R . . C44 C 0.03814(12) 0.38694(11) 0.5719(2) 0.0257(8) Uani 1 1 d . . . C45 C 0.13899(11) 0.36617(11) 0.7913(2) 0.0266(8) Uani 1 1 d . . . H45 H 0.1170 0.3747 0.8300 0.032 Uiso 1 1 calc R . . C46 C 0.14680(13) 0.31591(12) 0.7995(3) 0.0356(9) Uani 1 1 d . . . H46A H 0.1151 0.3008 0.7790 0.053 Uiso 1 1 calc R . . H46B H 0.1621 0.3082 0.8627 0.053 Uiso 1 1 calc R . . H46C H 0.1682 0.3066 0.7620 0.053 Uiso 1 1 calc R . . C47 C 0.18807(12) 0.38987(13) 0.8282(3) 0.0414(10) Uani 1 1 d . . . H47A H 0.2121 0.3782 0.7983 0.062 Uiso 1 1 calc R . . H47B H 0.1998 0.3848 0.8935 0.062 Uiso 1 1 calc R . . H47C H 0.1838 0.4218 0.8163 0.062 Uiso 1 1 calc R . . C48 C -0.01684(12) 0.38049(12) 0.5341(2) 0.0290(8) Uani 1 1 d . . . H48 H -0.0330 0.3880 0.5828 0.035 Uiso 1 1 calc R . . C49 C -0.02758(14) 0.33169(12) 0.5083(3) 0.0414(10) Uani 1 1 d . . . H49A H -0.0136 0.3241 0.4583 0.062 Uiso 1 1 calc R . . H49B H -0.0631 0.3269 0.4897 0.062 Uiso 1 1 calc R . . H49C H -0.0129 0.3129 0.5606 0.062 Uiso 1 1 calc R . . C50 C -0.03946(13) 0.40980(13) 0.4520(2) 0.0384(9) Uani 1 1 d . . . H50A H -0.0286 0.4405 0.4654 0.058 Uiso 1 1 calc R . . H50B H -0.0753 0.4084 0.4384 0.058 Uiso 1 1 calc R . . H50C H -0.0289 0.3992 0.3997 0.058 Uiso 1 1 calc R . . C51 C 0.04798(11) 0.46067(11) 0.7731(2) 0.0245(8) Uani 1 1 d . . . H51 H 0.0732 0.4372 0.7750 0.029 Uiso 1 1 calc R . . C52 C 0.05522(12) 0.49477(12) 0.7044(3) 0.0332(9) Uani 1 1 d . . . H52A H 0.0334 0.5205 0.7036 0.040 Uiso 1 1 calc R . . H52B H 0.0468 0.4815 0.6432 0.040 Uiso 1 1 calc R . . C53 C 0.10855(14) 0.50997(14) 0.7301(3) 0.0485(11) Uani 1 1 d . . . H53A H 0.1299 0.4845 0.7257 0.058 Uiso 1 1 calc R . . H53B H 0.1130 0.5328 0.6866 0.058 Uiso 1 1 calc R . . C54 C 0.12432(14) 0.52896(14) 0.8253(3) 0.0517(12) Uani 1 1 d . . . H54A H 0.1597 0.5360 0.8408 0.062 Uiso 1 1 calc R . . H54B H 0.1062 0.5568 0.8277 0.062 Uiso 1 1 calc R . . C55 C 0.11448(13) 0.49643(13) 0.8938(3) 0.0429(11) Uani 1 1 d . . . H55A H 0.1222 0.5106 0.9542 0.052 Uiso 1 1 calc R . . H55B H 0.1360 0.4702 0.8975 0.052 Uiso 1 1 calc R . . C56 C 0.06104(13) 0.48159(12) 0.8676(2) 0.0347(9) Uani 1 1 d . . . H56A H 0.0395 0.5074 0.8681 0.042 Uiso 1 1 calc R . . H56B H 0.0556 0.4597 0.9122 0.042 Uiso 1 1 calc R . . C57 C -0.02077(11) 0.21013(11) 0.6072(2) 0.0233(8) Uani 1 1 d . . . C58 C 0.00342(11) 0.18676(11) 0.5534(2) 0.0255(8) Uani 1 1 d . . . C59 C -0.01117(12) 0.18294(12) 0.4610(2) 0.0323(9) Uani 1 1 d . . . C60 C -0.05334(13) 0.20317(13) 0.4107(2) 0.0337(9) Uani 1 1 d . . . C61 C -0.07869(12) 0.22703(12) 0.4604(2) 0.0318(9) Uani 1 1 d . . . C62 C -0.06261(12) 0.23011(11) 0.5531(2) 0.0266(8) Uani 1 1 d . . . C63 C -0.0887(3) 0.1628(2) 0.2802(4) 0.125(2) Uani 1 1 d U . . H63A H -0.0660 0.1384 0.3034 0.187 Uiso 1 1 calc R . . H63B H -0.0948 0.1645 0.2143 0.187 Uiso 1 1 calc R . . H63C H -0.1197 0.1574 0.2956 0.187 Uiso 1 1 calc R . . C64 C -0.0434(3) 0.3081(2) 0.2336(5) 0.128(3) Uani 1 1 d DU . . H64A H -0.0417 0.2882 0.2856 0.153 Uiso 1 1 calc R . . H64B H -0.0460 0.2892 0.1798 0.153 Uiso 1 1 calc R . . C65 C -0.0880(3) 0.3344(3) 0.2187(5) 0.141(3) Uani 1 1 d DU . . H65A H -0.0842 0.3563 0.2671 0.212 Uiso 1 1 calc R . . H65B H -0.1157 0.3148 0.2185 0.212 Uiso 1 1 calc R . . H65C H -0.0940 0.3496 0.1603 0.212 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 0.01462(9) 0.01890(10) 0.02331(11) 0.000 0.00587(7) 0.000 In1 0.01591(12) 0.02316(14) 0.02468(14) 0.00064(11) 0.00631(10) 0.00282(9) F1 0.0234(10) 0.0398(12) 0.0286(11) -0.0039(10) 0.0057(8) 0.0094(9) O1 0.0601(19) 0.059(2) 0.0248(15) 0.0003(14) -0.0031(13) 0.0009(15) N1 0.0188(14) 0.0190(15) 0.0235(15) 0.0025(12) 0.0065(12) 0.0004(11) C1 0.0129(16) 0.0258(19) 0.0202(18) -0.0002(15) 0.0007(13) 0.0000(14) In2 0.02203(17) 0.01771(18) 0.02652(19) 0.000 0.00696(14) 0.000 F2 0.0476(13) 0.0694(17) 0.0299(12) -0.0106(12) 0.0125(10) 0.0161(12) O2 0.147(5) 0.079(4) 0.085(4) 0.000 -0.020(4) 0.000 N2 0.0168(14) 0.0183(15) 0.0240(15) 0.0030(12) 0.0075(11) 0.0021(11) C2 0.0192(17) 0.0184(18) 0.033(2) 0.0029(16) 0.0128(15) 0.0036(14) F3 0.0350(12) 0.0633(17) 0.0360(13) 0.0041(11) -0.0065(10) 0.0170(11) N3 0.0163(14) 0.0237(16) 0.0275(16) 0.0016(13) 0.0088(12) 0.0044(12) C3 0.0208(17) 0.027(2) 0.030(2) 0.0060(16) 0.0102(15) 0.0031(15) F4 0.0265(11) 0.0454(14) 0.0343(12) -0.0004(10) 0.0057(9) 0.0144(9) N4 0.0219(14) 0.0150(15) 0.0229(15) 0.0023(12) 0.0091(12) 0.0005(11) C4 0.030(2) 0.033(2) 0.042(2) 0.0158(19) 0.0155(17) 0.0053(17) N5 0.0176(19) 0.014(2) 0.029(2) 0.000 0.0063(17) 0.000 C5 0.036(2) 0.021(2) 0.061(3) 0.006(2) 0.024(2) -0.0049(17) C6 0.033(2) 0.024(2) 0.045(2) -0.0064(18) 0.0138(18) -0.0058(16) C7 0.0213(18) 0.023(2) 0.036(2) -0.0034(17) 0.0118(16) -0.0013(14) C8 0.0227(18) 0.036(2) 0.030(2) 0.0073(17) 0.0068(15) -0.0013(16) C9 0.034(2) 0.056(3) 0.040(2) 0.017(2) 0.0007(18) -0.0022(19) C10 0.036(2) 0.049(3) 0.030(2) -0.0008(19) 0.0063(17) -0.0010(19) C11 0.0218(18) 0.032(2) 0.033(2) -0.0033(17) 0.0095(16) -0.0056(15) C12 0.043(2) 0.052(3) 0.044(3) -0.012(2) 0.014(2) -0.003(2) C13 0.0252(19) 0.048(3) 0.040(2) 0.003(2) 0.0106(17) -0.0008(17) C14 0.0199(17) 0.0168(18) 0.0280(19) 0.0020(15) 0.0124(14) 0.0015(14) C15 0.0203(17) 0.0207(18) 0.033(2) -0.0007(16) 0.0118(15) 0.0004(15) C16 0.0242(19) 0.033(2) 0.043(2) 0.0037(19) 0.0047(16) -0.0079(16) C17 0.036(2) 0.035(2) 0.049(3) 0.009(2) 0.0142(19) -0.0126(18) C18 0.041(2) 0.032(2) 0.033(2) 0.0134(18) 0.0163(18) -0.0025(18) C19 0.0234(18) 0.0232(19) 0.030(2) 0.0028(16) 0.0123(15) 0.0036(15) C20 0.0238(18) 0.024(2) 0.030(2) 0.0002(16) 0.0026(15) -0.0033(15) C21 0.028(2) 0.040(2) 0.033(2) 0.0024(18) -0.0019(16) -0.0011(17) C22 0.034(2) 0.042(2) 0.034(2) -0.0049(19) 0.0067(17) -0.0039(18) C23 0.033(2) 0.0246(19) 0.024(2) 0.0056(16) 0.0092(16) -0.0003(15) C24 0.049(2) 0.047(3) 0.032(2) 0.006(2) 0.0116(19) 0.004(2) C25 0.033(2) 0.032(2) 0.042(2) 0.0025(19) 0.0045(18) 0.0045(17) C26 0.0219(18) 0.0227(19) 0.034(2) 0.0030(16) 0.0132(15) 0.0034(14) C27 0.030(2) 0.024(2) 0.060(3) -0.0035(19) 0.0143(19) 0.0029(16) C28 0.041(2) 0.027(2) 0.079(3) 0.011(2) 0.027(2) 0.0071(18) C29 0.038(2) 0.040(3) 0.078(3) 0.026(2) 0.023(2) 0.018(2) C30 0.031(2) 0.052(3) 0.044(3) 0.016(2) 0.0091(18) 0.0160(19) C31 0.0256(19) 0.028(2) 0.038(2) 0.0031(17) 0.0103(16) 0.0054(16) C32 0.0272(19) 0.029(2) 0.029(2) -0.0030(17) 0.0130(16) -0.0042(15) C33 0.057(3) 0.054(3) 0.035(2) -0.004(2) 0.021(2) -0.019(2) C34 0.067(3) 0.046(3) 0.032(2) -0.006(2) 0.022(2) -0.008(2) C35 0.064(3) 0.041(3) 0.046(3) 0.002(2) 0.036(2) 0.000(2) C36 0.041(2) 0.053(3) 0.050(3) 0.006(2) 0.029(2) -0.003(2) C37 0.028(2) 0.036(2) 0.042(2) 0.0065(19) 0.0175(17) 0.0006(16) C38 0.022(2) 0.022(3) 0.016(2) 0.000 -0.0003(19) 0.000 C39 0.0240(18) 0.0152(18) 0.0282(19) 0.0009(15) 0.0096(15) -0.0007(14) C40 0.0242(18) 0.0188(19) 0.032(2) 0.0015(16) 0.0108(15) 0.0003(14) C41 0.0251(19) 0.031(2) 0.045(2) 0.0056(19) 0.0162(17) 0.0010(16) C42 0.039(2) 0.039(2) 0.039(2) 0.0100(19) 0.0227(19) 0.0014(18) C43 0.042(2) 0.032(2) 0.027(2) 0.0095(17) 0.0140(17) 0.0044(17) C44 0.0297(19) 0.0200(19) 0.030(2) 0.0046(16) 0.0122(16) 0.0047(15) C45 0.0191(17) 0.025(2) 0.034(2) 0.0009(16) 0.0032(15) -0.0028(14) C46 0.031(2) 0.034(2) 0.040(2) 0.0064(18) 0.0047(17) 0.0013(17) C47 0.030(2) 0.041(2) 0.048(3) 0.009(2) -0.0002(18) -0.0090(18) C48 0.0294(19) 0.032(2) 0.025(2) 0.0033(17) 0.0049(15) 0.0052(16) C49 0.038(2) 0.039(2) 0.042(2) 0.000(2) 0.0013(19) -0.0029(18) C50 0.040(2) 0.039(2) 0.034(2) 0.0075(19) 0.0059(18) 0.0068(18) C51 0.0220(18) 0.0161(18) 0.036(2) -0.0008(16) 0.0085(15) -0.0008(14) C52 0.030(2) 0.031(2) 0.040(2) 0.0057(18) 0.0115(17) -0.0031(16) C53 0.039(2) 0.042(3) 0.068(3) 0.017(2) 0.021(2) -0.0087(19) C54 0.035(2) 0.041(3) 0.074(3) 0.003(2) 0.006(2) -0.0177(19) C55 0.034(2) 0.034(2) 0.053(3) -0.006(2) -0.0029(19) -0.0071(18) C56 0.037(2) 0.028(2) 0.037(2) -0.0041(18) 0.0063(17) -0.0086(17) C57 0.0179(16) 0.0223(19) 0.030(2) -0.0006(16) 0.0068(14) -0.0023(14) C58 0.0188(17) 0.029(2) 0.026(2) 0.0057(16) 0.0014(15) 0.0023(15) C59 0.028(2) 0.041(2) 0.031(2) -0.0032(18) 0.0129(17) 0.0029(17) C60 0.035(2) 0.040(2) 0.022(2) 0.0018(17) 0.0020(16) -0.0021(18) C61 0.0236(19) 0.037(2) 0.031(2) 0.0061(17) 0.0002(16) 0.0042(16) C62 0.0234(18) 0.027(2) 0.030(2) -0.0006(16) 0.0088(16) 0.0007(15) C63 0.170(5) 0.115(5) 0.066(4) -0.013(4) -0.009(4) -0.024(4) C64 0.175(6) 0.109(5) 0.099(5) -0.008(4) 0.035(4) -0.025(5) C65 0.160(5) 0.126(5) 0.109(5) -0.013(4) -0.015(4) -0.021(5) _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 C57 2.115(3) 2_556 ? Pt1 C57 2.115(3) . ? Pt1 In1 2.5456(5) 2_556 ? Pt1 In1 2.5456(5) . ? Pt1 In2 2.6326(6) . ? In1 N2 2.204(2) . ? In1 N1 2.242(3) . ? In1 F1 2.480(2) . ? In1 C1 2.678(3) . ? F1 C58 1.379(3) . ? O1 C60 1.367(4) . ? O1 C63 1.376(6) . ? N1 C1 1.351(4) . ? N1 C2 1.426(4) . ? C1 N2 1.357(4) . ? C1 N3 1.380(4) . ? In2 N4 2.270(3) . ? In2 N4 2.270(2) 2_556 ? F2 C59 1.364(4) . ? O2 C64 1.381(7) . ? O2 C64 1.381(7) 2 ? N2 C14 1.430(4) . ? C2 C7 1.405(4) . ? C2 C3 1.418(4) . ? F3 C61 1.356(4) . ? N3 C26 1.486(4) . ? N3 C32 1.490(4) . ? C3 C4 1.393(5) . ? C3 C8 1.514(5) . ? F4 C62 1.364(4) . ? N4 C38 1.347(3) . ? N4 C39 1.429(4) . ? C4 C5 1.388(5) . ? N5 C38 1.390(6) . ? N5 C51 1.486(3) . ? N5 C51 1.486(3) 2_556 ? C5 C6 1.367(5) . ? C6 C7 1.399(5) . ? C7 C11 1.510(5) . ? C8 C10 1.528(5) . ? C8 C9 1.533(5) . ? C11 C12 1.524(5) . ? C11 C13 1.539(4) . ? C14 C19 1.405(4) . ? C14 C15 1.414(4) . ? C15 C16 1.401(4) . ? C15 C20 1.517(5) . ? C16 C17 1.383(5) . ? C17 C18 1.368(5) . ? C18 C19 1.393(5) . ? C19 C23 1.521(4) . ? C20 C21 1.537(4) . ? C20 C22 1.539(5) . ? C23 C25 1.533(5) . ? C23 C24 1.540(5) . ? C26 C27 1.524(5) . ? C26 C31 1.534(4) . ? C27 C28 1.524(5) . ? C28 C29 1.514(5) . ? C29 C30 1.524(6) . ? C30 C31 1.521(5) . ? C32 C33 1.514(5) . ? C32 C37 1.521(4) . ? C33 C34 1.522(5) . ? C34 C35 1.511(5) . ? C35 C36 1.508(5) . ? C36 C37 1.519(5) . ? C38 N4 1.347(3) 2_556 ? C39 C44 1.412(4) . ? C39 C40 1.414(4) . ? C40 C41 1.389(5) . ? C40 C45 1.524(5) . ? C41 C42 1.380(5) . ? C42 C43 1.372(5) . ? C43 C44 1.400(5) . ? C44 C48 1.522(4) . ? C45 C47 1.531(4) . ? C45 C46 1.532(5) . ? C48 C49 1.533(5) . ? C48 C50 1.533(5) . ? C51 C52 1.525(5) . ? C51 C56 1.534(5) . ? C52 C53 1.525(5) . ? C53 C54 1.522(6) . ? C54 C55 1.516(5) . ? C55 C56 1.525(5) . ? C57 C62 1.391(4) . ? C57 C58 1.394(5) . ? C58 C59 1.372(5) . ? C59 C60 1.380(5) . ? C60 C61 1.379(5) . ? C61 C62 1.377(5) . ? C64 C65 1.454(8) . ? 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 C57 Pt1 C57 174.54(18) 2_556 . ? C57 Pt1 In1 90.70(8) 2_556 2_556 ? C57 Pt1 In1 87.12(8) . 2_556 ? C57 Pt1 In1 87.12(8) 2_556 . ? C57 Pt1 In1 90.70(8) . . ? In1 Pt1 In1 132.911(17) 2_556 . ? C57 Pt1 In2 92.73(9) 2_556 . ? C57 Pt1 In2 92.73(9) . . ? In1 Pt1 In2 113.544(9) 2_556 . ? In1 Pt1 In2 113.544(9) . . ? N2 In1 N1 60.43(9) . . ? N2 In1 F1 80.40(8) . . ? N1 In1 F1 93.84(8) . . ? N2 In1 Pt1 152.92(7) . . ? N1 In1 Pt1 143.72(6) . . ? F1 In1 Pt1 84.81(4) . . ? N2 In1 C1 30.35(9) . . ? N1 In1 C1 30.26(9) . . ? F1 In1 C1 84.36(8) . . ? Pt1 In1 C1 166.77(7) . . ? C58 F1 In1 115.36(18) . . ? C60 O1 C63 116.4(4) . . ? C1 N1 C2 129.1(3) . . ? C1 N1 In1 93.00(19) . . ? C2 N1 In1 132.89(19) . . ? N1 C1 N2 111.4(3) . . ? N1 C1 N3 126.0(3) . . ? N2 C1 N3 122.5(3) . . ? N1 C1 In1 56.74(16) . . ? N2 C1 In1 55.14(15) . . ? N3 C1 In1 171.7(2) . . ? N4 In2 N4 58.98(13) . 2_556 ? N4 In2 Pt1 150.51(6) . . ? N4 In2 Pt1 150.51(6) 2_556 . ? C64 O2 C64 118.4(9) . 2 ? C1 N2 C14 125.5(3) . . ? C1 N2 In1 94.52(18) . . ? C14 N2 In1 133.2(2) . . ? C7 C2 C3 120.5(3) . . ? C7 C2 N1 121.9(3) . . ? C3 C2 N1 117.2(3) . . ? C1 N3 C26 119.5(3) . . ? C1 N3 C32 117.4(3) . . ? C26 N3 C32 123.1(3) . . ? C4 C3 C2 118.3(3) . . ? C4 C3 C8 120.8(3) . . ? C2 C3 C8 120.9(3) . . ? C38 N4 C39 126.2(3) . . ? C38 N4 In2 94.4(2) . . ? C39 N4 In2 131.6(2) . . ? C5 C4 C3 121.0(3) . . ? C38 N5 C51 118.25(18) . . ? C38 N5 C51 118.25(18) . 2_556 ? C51 N5 C51 123.5(3) . 2_556 ? C6 C5 C4 120.0(3) . . ? C5 C6 C7 121.7(3) . . ? C6 C7 C2 118.3(3) . . ? C6 C7 C11 119.0(3) . . ? C2 C7 C11 122.6(3) . . ? C3 C8 C10 110.3(3) . . ? C3 C8 C9 114.1(3) . . ? C10 C8 C9 109.0(3) . . ? C7 C11 C12 112.9(3) . . ? C7 C11 C13 110.2(3) . . ? C12 C11 C13 110.0(3) . . ? C19 C14 C15 121.0(3) . . ? C19 C14 N2 118.6(3) . . ? C15 C14 N2 120.2(3) . . ? C16 C15 C14 117.8(3) . . ? C16 C15 C20 119.5(3) . . ? C14 C15 C20 122.5(3) . . ? C17 C16 C15 121.2(3) . . ? C18 C17 C16 120.0(3) . . ? C17 C18 C19 121.7(3) . . ? C18 C19 C14 118.3(3) . . ? C18 C19 C23 120.3(3) . . ? C14 C19 C23 121.4(3) . . ? C15 C20 C21 114.3(3) . . ? C15 C20 C22 110.0(3) . . ? C21 C20 C22 110.0(3) . . ? C19 C23 C25 110.5(3) . . ? C19 C23 C24 113.1(3) . . ? C25 C23 C24 109.2(3) . . ? N3 C26 C27 116.6(3) . . ? N3 C26 C31 114.3(3) . . ? C27 C26 C31 109.1(3) . . ? C28 C27 C26 109.7(3) . . ? C29 C28 C27 111.2(3) . . ? C28 C29 C30 111.7(3) . . ? C31 C30 C29 111.5(3) . . ? C30 C31 C26 109.4(3) . . ? N3 C32 C33 114.7(3) . . ? N3 C32 C37 116.1(3) . . ? C33 C32 C37 111.9(3) . . ? C32 C33 C34 110.8(3) . . ? C35 C34 C33 112.6(3) . . ? C36 C35 C34 112.6(3) . . ? C35 C36 C37 113.0(3) . . ? C36 C37 C32 110.6(3) . . ? N4 C38 N4 112.2(4) 2_556 . ? N4 C38 N5 123.9(2) 2_556 . ? N4 C38 N5 123.9(2) . . ? C44 C39 C40 119.8(3) . . ? C44 C39 N4 121.3(3) . . ? C40 C39 N4 118.6(3) . . ? C41 C40 C39 119.2(3) . . ? C41 C40 C45 120.2(3) . . ? C39 C40 C45 120.5(3) . . ? C42 C41 C40 120.9(3) . . ? C43 C42 C41 120.2(3) . . ? C42 C43 C44 121.3(3) . . ? C43 C44 C39 118.5(3) . . ? C43 C44 C48 119.9(3) . . ? C39 C44 C48 121.2(3) . . ? C40 C45 C47 113.6(3) . . ? C40 C45 C46 110.1(3) . . ? C47 C45 C46 109.5(3) . . ? C44 C48 C49 109.5(3) . . ? C44 C48 C50 113.7(3) . . ? C49 C48 C50 109.3(3) . . ? N5 C51 C52 115.8(3) . . ? N5 C51 C56 113.4(2) . . ? C52 C51 C56 109.4(3) . . ? C51 C52 C53 109.2(3) . . ? C54 C53 C52 112.3(3) . . ? C55 C54 C53 111.1(3) . . ? C54 C55 C56 111.0(3) . . ? C55 C56 C51 110.1(3) . . ? C62 C57 C58 109.8(3) . . ? C62 C57 Pt1 123.9(2) . . ? C58 C57 Pt1 126.2(2) . . ? C59 C58 F1 113.0(3) . . ? C59 C58 C57 126.3(3) . . ? F1 C58 C57 120.7(3) . . ? F2 C59 C58 119.4(3) . . ? F2 C59 C60 119.2(3) . . ? C58 C59 C60 121.4(3) . . ? O1 C60 C61 121.1(3) . . ? O1 C60 C59 124.0(3) . . ? C61 C60 C59 114.9(3) . . ? F3 C61 C62 119.4(3) . . ? F3 C61 C60 118.8(3) . . ? C62 C61 C60 121.8(3) . . ? F4 C62 C61 114.9(3) . . ? F4 C62 C57 119.3(3) . . ? C61 C62 C57 125.8(3) . . ? O2 C64 C65 116.2(7) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.633 _refine_diff_density_min -0.610 _refine_diff_density_rms 0.076 # Attachment 'cmpd13.CIF' data_compound13 _database_code_depnum_ccdc_archive 'CCDC 712768' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C102 H150 In2 N6 Pt3' _chemical_formula_weight 2275.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.031(3) _cell_length_b 17.146(3) _cell_length_c 23.461(5) _cell_angle_alpha 109.15(3) _cell_angle_beta 95.51(3) _cell_angle_gamma 105.46(3) _cell_volume 4674.3(16) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.617 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2272 _exptl_absorpt_coefficient_mu 5.008 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.467 _exptl_absorpt_correction_T_max 0.661 _exptl_absorpt_process_details 'Sortav, Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39251 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_sigmaI/netI 0.0505 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.96 _diffrn_reflns_theta_max 28.00 _reflns_number_total 22428 _reflns_number_gt 18962 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The In and Pt atoms of the complex were found to be disordered over two sites in a 95:5 ratio. This disorder was successfully modelled. One norbornene ligand and a molecule of toluene of crystallisation were also found to be apparently disordered over two sites. The higher occupancy sets were refined anisotropically with 95% occupancy. The lower occupancy (5%) sets were not refined as they were found to occupy the same region of space as the higher occupancy set of each other. The empirical formula and F(000) values were adjusted accordingly in the final refinement. ; _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^)+(0.0115P)^2^+16.1221P] 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 22428 _refine_ls_number_parameters 1081 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0476 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0725 _refine_ls_wR_factor_gt 0.0682 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.98185(2) 0.316208(15) 0.299163(11) 0.01621(5) Uani 0.95 1 d P A 1 In1 In 1.06802(4) 0.34841(3) 0.20719(2) 0.01501(10) Uani 0.95 1 d P A 1 N1 N 1.2151(3) 0.3923(2) 0.16784(16) 0.0154(7) Uani 1 1 d . . . C1 C 1.1999(3) 0.4675(3) 0.17057(19) 0.0161(8) Uani 1 1 d . A . Pt2 Pt 1.03637(2) 0.19199(2) 0.217157(15) 0.01587(6) Uani 0.95 1 d P A 1 In2 In 0.87652(4) 0.14773(3) 0.27691(2) 0.01567(10) Uani 0.95 1 d P A 1 N2 N 1.1129(3) 0.4774(2) 0.19642(17) 0.0173(7) Uani 1 1 d . . . C2 C 1.2690(3) 0.3406(3) 0.1294(2) 0.0174(8) Uani 1 1 d . A . Pt3 Pt 0.856152(14) 0.223837(11) 0.188887(8) 0.01788(4) Uani 0.95 1 d P A 1 N3 N 1.2621(3) 0.5272(2) 0.14941(16) 0.0158(7) Uani 1 1 d . . . C3 C 1.2263(3) 0.2968(3) 0.0660(2) 0.0205(9) Uani 1 1 d . . . N4 N 0.8432(3) 0.0205(2) 0.29260(16) 0.0172(7) Uani 1 1 d . . . C4 C 1.2710(4) 0.2357(3) 0.0320(2) 0.0289(11) Uani 1 1 d . A . H4 H 1.2431 0.2056 -0.0109 0.035 Uiso 1 1 calc R . . N5 N 0.7525(3) 0.1121(2) 0.33056(16) 0.0156(7) Uani 1 1 d . . . C5 C 1.3564(4) 0.2186(3) 0.0606(3) 0.0341(12) Uani 1 1 d . . . H5 H 1.3843 0.1750 0.0374 0.041 Uiso 1 1 calc R A . N6 N 0.7018(3) -0.0244(2) 0.34609(16) 0.0171(7) Uani 1 1 d . . . C6 C 1.4009(4) 0.2645(3) 0.1224(2) 0.0305(11) Uani 1 1 d . A . H6 H 1.4607 0.2534 0.1410 0.037 Uiso 1 1 calc R . . C7 C 1.3594(3) 0.3267(3) 0.1579(2) 0.0217(9) Uani 1 1 d . . . C8 C 1.1320(4) 0.3155(3) 0.0352(2) 0.0231(9) Uani 1 1 d . A . H8 H 1.1368 0.3772 0.0584 0.028 Uiso 1 1 calc R . . C9 C 1.1327(4) 0.3039(3) -0.0322(2) 0.0336(11) Uani 1 1 d . . . H9A H 1.1217 0.2426 -0.0565 0.050 Uiso 1 1 calc R A . H9B H 1.2028 0.3399 -0.0352 0.050 Uiso 1 1 calc R . . H9C H 1.0742 0.3218 -0.0481 0.050 Uiso 1 1 calc R . . C10 C 1.0237(4) 0.2566(3) 0.0385(2) 0.0316(11) Uani 1 1 d . . . H10A H 1.0155 0.1959 0.0142 0.047 Uiso 1 1 calc R A . H10B H 0.9640 0.2728 0.0220 0.047 Uiso 1 1 calc R . . H10C H 1.0220 0.2633 0.0815 0.047 Uiso 1 1 calc R . . C11 C 1.4094(4) 0.3790(3) 0.2260(2) 0.0265(10) Uani 1 1 d . A . H11 H 1.3862 0.4323 0.2378 0.032 Uiso 1 1 calc R . . C12 C 1.5334(4) 0.4100(3) 0.2385(3) 0.0385(13) Uani 1 1 d . . . H12A H 1.5596 0.3596 0.2299 0.058 Uiso 1 1 calc R A . H12B H 1.5616 0.4485 0.2818 0.058 Uiso 1 1 calc R . . H12C H 1.5585 0.4416 0.2119 0.058 Uiso 1 1 calc R . . C13 C 1.3669(4) 0.3294(4) 0.2669(3) 0.0361(12) Uani 1 1 d . . . H13A H 1.3860 0.2755 0.2558 0.054 Uiso 1 1 calc R A . H13B H 1.2876 0.3152 0.2609 0.054 Uiso 1 1 calc R . . H13C H 1.3997 0.3656 0.3102 0.054 Uiso 1 1 calc R . . C14 C 1.1023(4) 0.5565(3) 0.2361(2) 0.0192(9) Uani 1 1 d . A . C15 C 1.0007(4) 0.5699(3) 0.2258(2) 0.0239(10) Uani 1 1 d . . . C16 C 0.9882(4) 0.6473(3) 0.2641(2) 0.0309(11) Uani 1 1 d . A . H16 H 0.9211 0.6581 0.2571 0.037 Uiso 1 1 calc R . . C17 C 1.0701(5) 0.7081(3) 0.3115(2) 0.0333(12) Uani 1 1 d . . . H17 H 1.0610 0.7615 0.3355 0.040 Uiso 1 1 calc R A . C18 C 1.1664(4) 0.6912(3) 0.3243(2) 0.0313(11) Uani 1 1 d . A . H18 H 1.2209 0.7318 0.3589 0.038 Uiso 1 1 calc R . . C19 C 1.1848(4) 0.6156(3) 0.2874(2) 0.0215(9) Uani 1 1 d . . . C20 C 0.9063(4) 0.5018(3) 0.1765(2) 0.0307(11) Uani 1 1 d . A . H20 H 0.9163 0.4440 0.1706 0.037 Uiso 1 1 calc R . . C21 C 0.7960(4) 0.4977(4) 0.1941(3) 0.0471(15) Uani 1 1 d . . . H21A H 0.7776 0.5492 0.1933 0.071 Uiso 1 1 calc R A . H21B H 0.7990 0.4963 0.2356 0.071 Uiso 1 1 calc R . . H21C H 0.7405 0.4452 0.1647 0.071 Uiso 1 1 calc R . . C22 C 0.9028(5) 0.5118(4) 0.1149(3) 0.0544(17) Uani 1 1 d . . . H22A H 0.8381 0.4679 0.0856 0.082 Uiso 1 1 calc R A . H22B H 0.9681 0.5040 0.0995 0.082 Uiso 1 1 calc R . . H22C H 0.9000 0.5701 0.1195 0.082 Uiso 1 1 calc R . . C23 C 1.2897(4) 0.5972(3) 0.3044(2) 0.0246(10) Uani 1 1 d . A . H23 H 1.3089 0.5652 0.2651 0.030 Uiso 1 1 calc R . . C24 C 1.3868(4) 0.6781(3) 0.3396(3) 0.0391(13) Uani 1 1 d . . . H24A H 1.3967 0.7175 0.3168 0.059 Uiso 1 1 calc R A . H24B H 1.4524 0.6612 0.3442 0.059 Uiso 1 1 calc R . . H24C H 1.3739 0.7078 0.3804 0.059 Uiso 1 1 calc R . . C25 C 1.2735(4) 0.5380(3) 0.3418(2) 0.0311(11) Uani 1 1 d . . . H25A H 1.2564 0.5681 0.3812 0.047 Uiso 1 1 calc R A . H25B H 1.3402 0.5237 0.3493 0.047 Uiso 1 1 calc R . . H25C H 1.2134 0.4843 0.3187 0.047 Uiso 1 1 calc R . . C26 C 1.3733(3) 0.5257(3) 0.1407(2) 0.0199(9) Uani 1 1 d . A . H26 H 1.3907 0.4869 0.1614 0.024 Uiso 1 1 calc R . . C27 C 1.4619(4) 0.6140(3) 0.1729(2) 0.0244(10) Uani 1 1 d . . . H27A H 1.4529 0.6541 0.1520 0.029 Uiso 1 1 calc R A . H27B H 1.4548 0.6396 0.2162 0.029 Uiso 1 1 calc R . . C28 C 1.5748(4) 0.6037(3) 0.1715(2) 0.0286(10) Uani 1 1 d . A . H28A H 1.5864 0.5685 0.1960 0.034 Uiso 1 1 calc R . . H28B H 1.6306 0.6618 0.1906 0.034 Uiso 1 1 calc R . . C29 C 1.5888(4) 0.5597(3) 0.1057(2) 0.0322(11) Uani 1 1 d . . . H29A H 1.5878 0.5987 0.0826 0.039 Uiso 1 1 calc R A . H29B H 1.6599 0.5492 0.1069 0.039 Uiso 1 1 calc R . . C30 C 1.4980(4) 0.4736(3) 0.0728(2) 0.0287(11) Uani 1 1 d . A . H30A H 1.5041 0.4324 0.0933 0.034 Uiso 1 1 calc R . . H30B H 1.5056 0.4480 0.0296 0.034 Uiso 1 1 calc R . . C31 C 1.3870(3) 0.4867(3) 0.0738(2) 0.0218(9) Uani 1 1 d . . . H31A H 1.3292 0.4302 0.0519 0.026 Uiso 1 1 calc R A . H31B H 1.3798 0.5264 0.0521 0.026 Uiso 1 1 calc R . . C32 C 1.2141(4) 0.5899(3) 0.1342(2) 0.0212(9) Uani 1 1 d . A . H32 H 1.1366 0.5722 0.1386 0.025 Uiso 1 1 calc R . . C33 C 1.2105(4) 0.5845(3) 0.0679(2) 0.0280(10) Uani 1 1 d . . . H33A H 1.1799 0.5230 0.0395 0.034 Uiso 1 1 calc R A . H33B H 1.2851 0.6079 0.0620 0.034 Uiso 1 1 calc R . . C34 C 1.1401(5) 0.6371(3) 0.0529(2) 0.0363(12) Uani 1 1 d . A . H34A H 1.1410 0.6353 0.0104 0.044 Uiso 1 1 calc R . . H34B H 1.0640 0.6103 0.0552 0.044 Uiso 1 1 calc R . . C35 C 1.1819(4) 0.7319(3) 0.0979(2) 0.0340(12) Uani 1 1 d . . . H35A H 1.2543 0.7607 0.0918 0.041 Uiso 1 1 calc R A . H35B H 1.1319 0.7629 0.0893 0.041 Uiso 1 1 calc R . . C36 C 1.1904(4) 0.7378(3) 0.1643(2) 0.0302(11) Uani 1 1 d . A . H36A H 1.1171 0.7139 0.1718 0.036 Uiso 1 1 calc R . . H36B H 1.2211 0.7995 0.1924 0.036 Uiso 1 1 calc R . . C37 C 1.2641(4) 0.6860(3) 0.1776(2) 0.0239(10) Uani 1 1 d . . . H37A H 1.3378 0.7103 0.1709 0.029 Uiso 1 1 calc R A . H37B H 1.2703 0.6905 0.2211 0.029 Uiso 1 1 calc R . . C38 C 0.7641(3) 0.0335(2) 0.32433(19) 0.0156(8) Uani 1 1 d . A . C39 C 0.8501(3) -0.0616(3) 0.25471(19) 0.0180(8) Uani 1 1 d . A . C40 C 0.7676(4) -0.1186(3) 0.2038(2) 0.0218(9) Uani 1 1 d . . . C41 C 0.7802(4) -0.1975(3) 0.1692(2) 0.0290(11) Uani 1 1 d . A . H41 H 0.7251 -0.2372 0.1347 0.035 Uiso 1 1 calc R . . C42 C 0.8717(5) -0.2195(3) 0.1843(2) 0.0332(12) Uani 1 1 d . . . H42 H 0.8765 -0.2753 0.1619 0.040 Uiso 1 1 calc R A . C43 C 0.9550(4) -0.1602(3) 0.2316(2) 0.0292(11) Uani 1 1 d . A . H43 H 1.0186 -0.1748 0.2404 0.035 Uiso 1 1 calc R . . C44 C 0.9489(4) -0.0792(3) 0.2671(2) 0.0222(9) Uani 1 1 d . . . C45 C 0.6704(4) -0.0936(3) 0.1839(2) 0.0255(10) Uani 1 1 d . A . H45 H 0.6582 -0.0503 0.2210 0.031 Uiso 1 1 calc R . . C46 C 0.6951(4) -0.0499(3) 0.1368(3) 0.0363(12) Uani 1 1 d . . . H46A H 0.7051 -0.0918 0.0995 0.054 Uiso 1 1 calc R A . H46B H 0.7617 0.0001 0.1546 0.054 Uiso 1 1 calc R . . H46C H 0.6344 -0.0301 0.1265 0.054 Uiso 1 1 calc R . . C47 C 0.5658(4) -0.1701(3) 0.1562(3) 0.0404(13) Uani 1 1 d . . . H47A H 0.5719 -0.2091 0.1164 0.061 Uiso 1 1 calc R A . H47B H 0.5046 -0.1485 0.1504 0.061 Uiso 1 1 calc R . . H47C H 0.5534 -0.2020 0.1841 0.061 Uiso 1 1 calc R . . C48 C 1.0471(4) -0.0107(3) 0.3142(2) 0.0276(10) Uani 1 1 d . A . H48 H 1.0469 0.0469 0.3128 0.033 Uiso 1 1 calc R . . C49 C 1.1546(4) -0.0230(4) 0.2984(3) 0.0396(13) Uani 1 1 d . . . H49A H 1.2153 0.0281 0.3250 0.059 Uiso 1 1 calc R A . H49B H 1.1547 -0.0301 0.2552 0.059 Uiso 1 1 calc R . . H49C H 1.1626 -0.0750 0.3047 0.059 Uiso 1 1 calc R . . C50 C 1.0455(4) -0.0046(4) 0.3802(2) 0.0398(13) Uani 1 1 d . . . H50A H 0.9819 0.0113 0.3926 0.060 Uiso 1 1 calc R A . H50B H 1.1119 0.0399 0.4075 0.060 Uiso 1 1 calc R . . H50C H 1.0418 -0.0610 0.3831 0.060 Uiso 1 1 calc R . . C51 C 0.7205(3) 0.1679(3) 0.3805(2) 0.0178(9) Uani 1 1 d . A . C52 C 0.7821(4) 0.2013(3) 0.4411(2) 0.0224(9) Uani 1 1 d . . . C53 C 0.7543(4) 0.2636(3) 0.4867(2) 0.0276(10) Uani 1 1 d . A . H53 H 0.7957 0.2875 0.5275 0.033 Uiso 1 1 calc R . . C54 C 0.6677(4) 0.2910(3) 0.4734(2) 0.0323(11) Uani 1 1 d . . . H54 H 0.6499 0.3334 0.5051 0.039 Uiso 1 1 calc R A . C55 C 0.6069(4) 0.2575(3) 0.4144(2) 0.0278(11) Uani 1 1 d . A . H55 H 0.5469 0.2765 0.4062 0.033 Uiso 1 1 calc R . . C56 C 0.6319(3) 0.1956(3) 0.3662(2) 0.0223(9) Uani 1 1 d . . . C57 C 0.8748(4) 0.1688(3) 0.4574(2) 0.0243(10) Uani 1 1 d . A . H57 H 0.8553 0.1065 0.4294 0.029 Uiso 1 1 calc R . . C58 C 0.9843(4) 0.2171(3) 0.4471(2) 0.0287(10) Uani 1 1 d . . . H58A H 0.9766 0.2136 0.4043 0.043 Uiso 1 1 calc R A . H58B H 1.0387 0.1903 0.4555 0.043 Uiso 1 1 calc R . . H58C H 1.0075 0.2782 0.4748 0.043 Uiso 1 1 calc R . . C59 C 0.8900(4) 0.1705(4) 0.5234(2) 0.0361(12) Uani 1 1 d . . . H59A H 0.9169 0.2310 0.5524 0.054 Uiso 1 1 calc R A . H59B H 0.9427 0.1408 0.5290 0.054 Uiso 1 1 calc R . . H59C H 0.8203 0.1408 0.5309 0.054 Uiso 1 1 calc R . . C60 C 0.5674(4) 0.1627(3) 0.3014(2) 0.0268(10) Uani 1 1 d . A . H60 H 0.5851 0.1101 0.2765 0.032 Uiso 1 1 calc R . . C61 C 0.6036(4) 0.2323(3) 0.2736(2) 0.0345(12) Uani 1 1 d . . . H61A H 0.5897 0.2855 0.2982 0.052 Uiso 1 1 calc R A . H61B H 0.5628 0.2110 0.2312 0.052 Uiso 1 1 calc R . . H61C H 0.6815 0.2450 0.2735 0.052 Uiso 1 1 calc R . . C62 C 0.4447(4) 0.1368(4) 0.2973(3) 0.0384(13) Uani 1 1 d . . . H62A H 0.4233 0.0951 0.3176 0.058 Uiso 1 1 calc R A . H62B H 0.4077 0.1101 0.2539 0.058 Uiso 1 1 calc R . . H62C H 0.4244 0.1887 0.3177 0.058 Uiso 1 1 calc R . . C63 C 0.7465(3) -0.0897(3) 0.3601(2) 0.0193(9) Uani 1 1 d . A . H63 H 0.8238 -0.0737 0.3551 0.023 Uiso 1 1 calc R . . C64 C 0.6939(4) -0.1856(3) 0.3169(2) 0.0254(10) Uani 1 1 d . . . H64A H 0.6201 -0.2085 0.3240 0.030 Uiso 1 1 calc R A . H64B H 0.6873 -0.1902 0.2734 0.030 Uiso 1 1 calc R . . C65 C 0.7652(4) -0.2390(3) 0.3295(2) 0.0322(11) Uani 1 1 d . A . H65A H 0.7318 -0.3007 0.3017 0.039 Uiso 1 1 calc R . . H65B H 0.8378 -0.2172 0.3206 0.039 Uiso 1 1 calc R . . C66 C 0.7779(5) -0.2332(3) 0.3958(2) 0.0367(12) Uani 1 1 d . . . H66A H 0.8289 -0.2641 0.4033 0.044 Uiso 1 1 calc R A . H66B H 0.7067 -0.2621 0.4032 0.044 Uiso 1 1 calc R . . C67 C 0.8205(4) -0.1388(3) 0.4403(2) 0.0336(12) Uani 1 1 d . A . H67A H 0.8964 -0.1128 0.4373 0.040 Uiso 1 1 calc R . . H67B H 0.8208 -0.1370 0.4829 0.040 Uiso 1 1 calc R . . C68 C 0.7518(4) -0.0848(3) 0.4269(2) 0.0281(10) Uani 1 1 d . . . H68A H 0.7841 -0.0234 0.4554 0.034 Uiso 1 1 calc R A . H68B H 0.6774 -0.1071 0.4335 0.034 Uiso 1 1 calc R . . C69 C 0.5934(3) -0.0181(3) 0.3575(2) 0.0204(9) Uani 1 1 d . A . H69 H 0.5779 0.0227 0.3383 0.024 Uiso 1 1 calc R . . C70 C 0.5851(4) 0.0202(3) 0.4255(2) 0.0253(10) Uani 1 1 d . . . H70A H 0.5932 -0.0205 0.4460 0.030 Uiso 1 1 calc R A . H70B H 0.6445 0.0759 0.4468 0.030 Uiso 1 1 calc R . . C71 C 0.4753(4) 0.0355(3) 0.4302(2) 0.0312(11) Uani 1 1 d . A . H71A H 0.4710 0.0598 0.4741 0.037 Uiso 1 1 calc R . . H71B H 0.4687 0.0783 0.4114 0.037 Uiso 1 1 calc R . . C72 C 0.3822(4) -0.0493(3) 0.3974(3) 0.0341(12) Uani 1 1 d . . . H72A H 0.3843 -0.0900 0.4189 0.041 Uiso 1 1 calc R A . H72B H 0.3120 -0.0375 0.3988 0.041 Uiso 1 1 calc R . . C73 C 0.3905(4) -0.0913(3) 0.3306(2) 0.0313(11) Uani 1 1 d . A . H73A H 0.3786 -0.0539 0.3078 0.038 Uiso 1 1 calc R . . H73B H 0.3329 -0.1484 0.3113 0.038 Uiso 1 1 calc R . . C74 C 0.5014(4) -0.1040(3) 0.3257(2) 0.0273(10) Uani 1 1 d . . . H74A H 0.5104 -0.1460 0.3449 0.033 Uiso 1 1 calc R A . H74B H 0.5052 -0.1287 0.2817 0.033 Uiso 1 1 calc R . . C75 C 0.7361(4) 0.2475(3) 0.1362(2) 0.0225(10) Uani 0.95 1 d P A 1 H75 H 0.7509 0.2979 0.1724 0.027 Uiso 0.95 1 calc PR A 1 C76 C 0.6987(4) 0.1606(3) 0.1316(2) 0.0226(10) Uani 0.95 1 d P A 1 H76 H 0.6850 0.1401 0.1640 0.027 Uiso 0.95 1 calc PR A 1 C77 C 0.6847(4) 0.1056(3) 0.0635(2) 0.0243(10) Uani 0.95 1 d P A 1 H77 H 0.6816 0.0436 0.0540 0.029 Uiso 0.95 1 calc PR A 1 C78 C 0.5849(4) 0.1198(3) 0.0311(3) 0.0331(12) Uani 0.95 1 d P A 1 H78A H 0.5236 0.1121 0.0528 0.040 Uiso 0.95 1 calc PR A 1 H78B H 0.5603 0.0792 -0.0123 0.040 Uiso 0.95 1 calc PR A 1 C79 C 0.6308(4) 0.2164(3) 0.0357(3) 0.0310(12) Uani 0.95 1 d P A 1 H79A H 0.6306 0.2198 -0.0056 0.037 Uiso 0.95 1 calc PR A 1 H79B H 0.5885 0.2524 0.0579 0.037 Uiso 0.95 1 calc PR A 1 C80 C 0.7481(4) 0.2452(3) 0.0727(2) 0.0244(10) Uani 0.95 1 d P A 1 H80 H 0.7992 0.2989 0.0707 0.029 Uiso 0.95 1 calc PR A 1 C81 C 0.7774(4) 0.1609(3) 0.0450(2) 0.0264(10) Uani 0.95 1 d P A 1 H81A H 0.7713 0.1419 -0.0002 0.032 Uiso 0.95 1 calc PR A 1 H81B H 0.8499 0.1648 0.0651 0.032 Uiso 0.95 1 calc PR A 1 C82 C 1.0203(4) 0.4433(3) 0.3702(2) 0.0276(10) Uani 1 1 d . . . H82 H 1.0936 0.4474 0.3673 0.033 Uiso 1 1 calc R A 1 C83 C 0.9468(4) 0.3821(3) 0.3867(2) 0.0274(10) Uani 1 1 d . A . H83 H 0.9600 0.3354 0.3961 0.033 Uiso 1 1 calc R B 1 C84 C 0.8439(4) 0.4049(3) 0.3867(2) 0.0321(11) Uani 1 1 d . . . H84 H 0.7771 0.3574 0.3836 0.039 Uiso 1 1 calc R A . C85 C 0.8695(4) 0.4906(3) 0.4426(2) 0.0361(12) Uani 1 1 d . A . H85A H 0.9039 0.4861 0.4804 0.043 Uiso 1 1 calc R . . H85B H 0.8027 0.5063 0.4497 0.043 Uiso 1 1 calc R . . C86 C 0.9492(5) 0.5578(3) 0.4235(2) 0.0387(13) Uani 1 1 d . . . H86A H 1.0207 0.5838 0.4522 0.046 Uiso 1 1 calc R A . H86B H 0.9196 0.6048 0.4221 0.046 Uiso 1 1 calc R . . C87 C 0.9587(4) 0.5018(3) 0.3580(2) 0.0324(12) Uani 1 1 d . A . H87 H 0.9879 0.5345 0.3317 0.039 Uiso 1 1 calc R . . C88 C 0.8429(4) 0.4396(3) 0.3340(2) 0.0358(12) Uani 1 1 d . A . H88A H 0.8335 0.3939 0.2931 0.043 Uiso 1 1 calc R . . H88B H 0.7883 0.4700 0.3331 0.043 Uiso 1 1 calc R . . C89 C 1.1410(4) 0.1401(3) 0.1610(2) 0.0279(10) Uani 1 1 d . . . H89 H 1.1859 0.1992 0.1771 0.033 Uiso 1 1 calc R A 1 C90 C 1.1042(4) 0.0870(3) 0.1948(2) 0.0269(10) Uani 1 1 d . A . H90 H 1.1202 0.1031 0.2383 0.032 Uiso 1 1 calc R C 1 C91 C 1.0345(4) -0.0004(3) 0.1482(2) 0.0251(10) Uani 1 1 d . . . H91 H 0.9819 -0.0382 0.1641 0.030 Uiso 1 1 calc R A . C92 C 1.1177(5) -0.0404(3) 0.1156(2) 0.0375(13) Uani 1 1 d . A . H92A H 1.1788 -0.0364 0.1460 0.045 Uiso 1 1 calc R . . H92B H 1.0822 -0.1020 0.0883 0.045 Uiso 1 1 calc R . . C93 C 1.1570(5) 0.0174(3) 0.0778(3) 0.0413(14) Uani 1 1 d . . . H93A H 1.2366 0.0468 0.0902 0.050 Uiso 1 1 calc R A . H93B H 1.1382 -0.0175 0.0331 0.050 Uiso 1 1 calc R . . C94 C 1.0946(4) 0.0839(3) 0.0944(2) 0.0332(12) Uani 1 1 d . A . H94 H 1.0904 0.1157 0.0658 0.040 Uiso 1 1 calc R . . C95 C 0.9854(4) 0.0244(3) 0.0976(2) 0.0340(12) Uani 1 1 d . A . H95A H 0.9333 0.0561 0.1106 0.041 Uiso 1 1 calc R . . H95B H 0.9515 -0.0262 0.0587 0.041 Uiso 1 1 calc R . . C96 C 1.3607(5) 0.3823(6) 0.4983(3) 0.062(2) Uani 0.95 1 d P D 1 C97 C 1.2925(5) 0.3937(5) 0.4536(3) 0.0493(16) Uani 0.95 1 d P D 1 H97 H 1.2853 0.4494 0.4595 0.059 Uiso 0.95 1 calc PR D 1 C98 C 1.2360(5) 0.3229(5) 0.4010(3) 0.0521(18) Uani 0.95 1 d P D 1 H98 H 1.1886 0.3300 0.3710 0.063 Uiso 0.95 1 calc PR D 1 C99 C 1.2470(6) 0.2433(5) 0.3913(4) 0.061(2) Uani 0.95 1 d P D 1 H99 H 1.2082 0.1952 0.3547 0.073 Uiso 0.95 1 calc PR D 1 C100 C 1.3145(7) 0.2328(6) 0.4346(4) 0.070(2) Uani 0.95 1 d P D 1 H100 H 1.3223 0.1772 0.4281 0.085 Uiso 0.95 1 calc PR D 1 C101 C 1.3698(6) 0.3008(7) 0.4866(4) 0.068(2) Uani 0.95 1 d P D 1 H101 H 1.4164 0.2921 0.5160 0.081 Uiso 0.95 1 calc PR D 1 C102 C 1.4198(8) 0.4600(6) 0.5564(5) 0.102(3) Uani 0.95 1 d PU D 1 H10D H 1.3864 0.4536 0.5910 0.153 Uiso 0.95 1 calc PR D 1 H10E H 1.4151 0.5133 0.5509 0.153 Uiso 0.95 1 calc PR D 1 H10F H 1.4963 0.4633 0.5649 0.153 Uiso 0.95 1 calc PR D 1 Pt1A Pt 0.9383(4) 0.3090(3) 0.2812(2) 0.0195(10) Uani 0.05 1 d P A 2 In1A In 1.1036(7) 0.3538(6) 0.2231(4) 0.016(2) Uani 0.05 1 d PU A 2 Pt2A Pt 0.9968(4) 0.1850(4) 0.2019(3) 0.0198(12) Uani 0.05 1 d P A 2 In2A In 0.9106(8) 0.1539(7) 0.2941(5) 0.022(2) Uani 0.05 1 d PU A 2 Pt3A Pt 1.1221(3) 0.2798(2) 0.31289(16) 0.0233(7) Uani 0.05 1 d P A 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 0.01962(13) 0.01288(10) 0.01740(12) 0.00659(9) 0.00876(10) 0.00412(10) In1 0.0161(2) 0.01326(18) 0.0183(2) 0.00834(17) 0.00795(18) 0.00418(18) N1 0.0152(17) 0.0163(17) 0.0223(19) 0.0127(14) 0.0108(15) 0.0075(14) C1 0.0133(19) 0.017(2) 0.019(2) 0.0083(16) 0.0054(16) 0.0040(16) Pt2 0.01741(15) 0.01320(10) 0.01993(14) 0.00779(10) 0.00907(11) 0.00553(12) In2 0.0177(2) 0.01352(18) 0.0185(2) 0.00875(17) 0.00863(18) 0.00406(17) N2 0.0193(18) 0.0099(16) 0.025(2) 0.0071(14) 0.0099(15) 0.0052(14) C2 0.016(2) 0.017(2) 0.025(2) 0.0117(17) 0.0114(18) 0.0081(16) Pt3 0.01776(9) 0.01808(9) 0.01948(9) 0.00929(7) 0.00577(7) 0.00464(7) N3 0.0142(17) 0.0159(17) 0.0221(19) 0.0113(14) 0.0071(14) 0.0060(14) C3 0.018(2) 0.019(2) 0.026(2) 0.0095(18) 0.0103(18) 0.0034(17) N4 0.0178(17) 0.0162(17) 0.0212(19) 0.0096(14) 0.0073(15) 0.0066(14) C4 0.032(3) 0.025(2) 0.026(3) 0.003(2) 0.013(2) 0.009(2) N5 0.0146(17) 0.0175(17) 0.0206(18) 0.0108(14) 0.0110(14) 0.0070(14) C5 0.033(3) 0.026(3) 0.051(3) 0.012(2) 0.022(3) 0.018(2) N6 0.0169(17) 0.0163(17) 0.0204(19) 0.0097(14) 0.0074(15) 0.0041(14) C6 0.022(2) 0.033(3) 0.045(3) 0.017(2) 0.013(2) 0.016(2) C7 0.017(2) 0.023(2) 0.035(3) 0.020(2) 0.0117(19) 0.0072(17) C8 0.025(2) 0.024(2) 0.020(2) 0.0090(18) 0.0058(19) 0.0045(18) C9 0.035(3) 0.046(3) 0.027(3) 0.022(2) 0.011(2) 0.011(2) C10 0.027(3) 0.042(3) 0.024(3) 0.013(2) 0.003(2) 0.007(2) C11 0.020(2) 0.032(3) 0.033(3) 0.021(2) 0.003(2) 0.0074(19) C12 0.021(3) 0.043(3) 0.056(4) 0.030(3) 0.002(2) 0.005(2) C13 0.031(3) 0.047(3) 0.036(3) 0.023(3) 0.008(2) 0.010(2) C14 0.029(2) 0.016(2) 0.022(2) 0.0148(17) 0.0133(19) 0.0094(18) C15 0.030(2) 0.021(2) 0.029(3) 0.0145(19) 0.013(2) 0.0142(19) C16 0.049(3) 0.027(2) 0.034(3) 0.020(2) 0.020(2) 0.025(2) C17 0.060(4) 0.026(2) 0.025(3) 0.009(2) 0.023(3) 0.026(2) C18 0.048(3) 0.020(2) 0.024(3) 0.0060(19) 0.012(2) 0.007(2) C19 0.033(3) 0.015(2) 0.020(2) 0.0108(17) 0.014(2) 0.0046(18) C20 0.028(3) 0.027(2) 0.046(3) 0.018(2) 0.012(2) 0.016(2) C21 0.031(3) 0.073(4) 0.046(4) 0.036(3) 0.014(3) 0.011(3) C22 0.036(3) 0.067(4) 0.032(3) 0.004(3) 0.007(3) -0.011(3) C23 0.024(2) 0.022(2) 0.025(2) 0.0100(19) 0.0053(19) 0.0007(18) C24 0.031(3) 0.033(3) 0.043(3) 0.015(2) 0.002(2) -0.006(2) C25 0.027(3) 0.030(3) 0.037(3) 0.018(2) 0.005(2) 0.003(2) C26 0.016(2) 0.020(2) 0.028(2) 0.0131(18) 0.0095(18) 0.0061(17) C27 0.025(2) 0.022(2) 0.027(3) 0.0117(19) 0.010(2) 0.0031(18) C28 0.020(2) 0.028(2) 0.038(3) 0.017(2) 0.006(2) 0.0013(19) C29 0.021(2) 0.043(3) 0.044(3) 0.028(3) 0.015(2) 0.010(2) C30 0.028(3) 0.037(3) 0.034(3) 0.023(2) 0.020(2) 0.014(2) C31 0.021(2) 0.024(2) 0.023(2) 0.0125(19) 0.0108(19) 0.0047(18) C32 0.023(2) 0.020(2) 0.028(2) 0.0148(19) 0.0112(19) 0.0082(18) C33 0.040(3) 0.027(2) 0.027(3) 0.016(2) 0.012(2) 0.017(2) C34 0.053(3) 0.032(3) 0.031(3) 0.018(2) 0.003(3) 0.017(2) C35 0.045(3) 0.027(3) 0.043(3) 0.024(2) 0.013(3) 0.018(2) C36 0.043(3) 0.017(2) 0.037(3) 0.012(2) 0.012(2) 0.013(2) C37 0.030(2) 0.019(2) 0.028(3) 0.0133(19) 0.011(2) 0.0094(19) C38 0.015(2) 0.0149(19) 0.017(2) 0.0087(16) 0.0022(16) 0.0019(16) C39 0.024(2) 0.015(2) 0.020(2) 0.0096(17) 0.0120(18) 0.0065(17) C40 0.030(2) 0.020(2) 0.020(2) 0.0130(18) 0.0100(19) 0.0073(19) C41 0.045(3) 0.026(2) 0.017(2) 0.0093(19) 0.011(2) 0.010(2) C42 0.058(3) 0.021(2) 0.029(3) 0.011(2) 0.020(3) 0.021(2) C43 0.042(3) 0.028(3) 0.032(3) 0.020(2) 0.019(2) 0.020(2) C44 0.029(2) 0.023(2) 0.027(2) 0.0164(19) 0.014(2) 0.0139(19) C45 0.026(2) 0.024(2) 0.025(2) 0.0102(19) 0.008(2) 0.0041(19) C46 0.036(3) 0.034(3) 0.041(3) 0.022(2) 0.002(2) 0.004(2) C47 0.034(3) 0.029(3) 0.047(3) 0.016(2) -0.003(3) -0.007(2) C48 0.026(2) 0.025(2) 0.038(3) 0.016(2) 0.011(2) 0.012(2) C49 0.027(3) 0.049(3) 0.058(4) 0.032(3) 0.014(3) 0.018(2) C50 0.031(3) 0.043(3) 0.033(3) 0.005(2) 0.002(2) 0.006(2) C51 0.023(2) 0.0140(19) 0.022(2) 0.0101(17) 0.0132(18) 0.0067(17) C52 0.022(2) 0.024(2) 0.022(2) 0.0106(18) 0.0086(19) 0.0050(18) C53 0.036(3) 0.026(2) 0.022(2) 0.0084(19) 0.011(2) 0.011(2) C54 0.036(3) 0.028(3) 0.034(3) 0.006(2) 0.017(2) 0.013(2) C55 0.024(2) 0.030(3) 0.040(3) 0.019(2) 0.017(2) 0.015(2) C56 0.019(2) 0.021(2) 0.030(3) 0.0132(19) 0.0085(19) 0.0065(18) C57 0.024(2) 0.024(2) 0.022(2) 0.0086(19) 0.0000(19) 0.0037(19) C58 0.029(3) 0.028(2) 0.030(3) 0.011(2) 0.004(2) 0.009(2) C59 0.037(3) 0.047(3) 0.032(3) 0.021(2) 0.008(2) 0.016(2) C60 0.023(2) 0.032(3) 0.029(3) 0.015(2) 0.004(2) 0.011(2) C61 0.031(3) 0.048(3) 0.030(3) 0.022(2) 0.005(2) 0.012(2) C62 0.027(3) 0.047(3) 0.048(3) 0.029(3) 0.002(2) 0.009(2) C63 0.021(2) 0.014(2) 0.026(2) 0.0123(17) 0.0073(18) 0.0047(17) C64 0.032(3) 0.020(2) 0.031(3) 0.017(2) 0.010(2) 0.0065(19) C65 0.044(3) 0.025(2) 0.037(3) 0.017(2) 0.014(2) 0.017(2) C66 0.051(3) 0.035(3) 0.039(3) 0.026(2) 0.011(3) 0.019(3) C67 0.038(3) 0.036(3) 0.036(3) 0.024(2) 0.005(2) 0.016(2) C68 0.038(3) 0.022(2) 0.029(3) 0.014(2) 0.009(2) 0.011(2) C69 0.017(2) 0.022(2) 0.027(2) 0.0148(19) 0.0081(18) 0.0053(17) C70 0.023(2) 0.031(2) 0.027(3) 0.018(2) 0.012(2) 0.0059(19) C71 0.035(3) 0.041(3) 0.028(3) 0.018(2) 0.018(2) 0.016(2) C72 0.019(2) 0.045(3) 0.048(3) 0.029(3) 0.013(2) 0.010(2) C73 0.023(2) 0.034(3) 0.039(3) 0.021(2) 0.005(2) 0.004(2) C74 0.023(2) 0.024(2) 0.037(3) 0.018(2) 0.006(2) 0.0022(19) C75 0.021(2) 0.028(2) 0.016(2) 0.0050(19) 0.0023(19) 0.0081(19) C76 0.020(2) 0.028(2) 0.025(3) 0.016(2) 0.005(2) 0.0067(19) C77 0.022(2) 0.019(2) 0.025(3) 0.0058(19) -0.002(2) 0.0023(19) C78 0.024(3) 0.039(3) 0.035(3) 0.017(2) 0.003(2) 0.005(2) C79 0.022(2) 0.039(3) 0.042(3) 0.026(3) 0.007(2) 0.011(2) C80 0.023(2) 0.026(2) 0.028(3) 0.016(2) 0.007(2) 0.007(2) C81 0.027(3) 0.028(3) 0.026(3) 0.010(2) 0.007(2) 0.010(2) C82 0.032(3) 0.021(2) 0.025(2) 0.0031(19) 0.013(2) 0.005(2) C83 0.041(3) 0.018(2) 0.027(3) 0.0073(19) 0.015(2) 0.013(2) C84 0.036(3) 0.030(3) 0.034(3) 0.011(2) 0.019(2) 0.012(2) C85 0.042(3) 0.033(3) 0.034(3) 0.006(2) 0.018(2) 0.017(2) C86 0.062(4) 0.023(3) 0.036(3) 0.008(2) 0.019(3) 0.021(2) C87 0.052(3) 0.020(2) 0.030(3) 0.011(2) 0.021(2) 0.014(2) C88 0.039(3) 0.044(3) 0.027(3) 0.009(2) 0.005(2) 0.023(2) C89 0.027(2) 0.022(2) 0.037(3) 0.009(2) 0.014(2) 0.0100(19) C90 0.034(3) 0.027(2) 0.026(3) 0.011(2) 0.011(2) 0.017(2) C91 0.037(3) 0.017(2) 0.025(2) 0.0102(18) 0.011(2) 0.0097(19) C92 0.063(4) 0.028(3) 0.032(3) 0.011(2) 0.020(3) 0.026(3) C93 0.058(4) 0.032(3) 0.046(3) 0.013(2) 0.033(3) 0.027(3) C94 0.048(3) 0.032(3) 0.037(3) 0.022(2) 0.026(3) 0.023(2) C95 0.038(3) 0.027(3) 0.033(3) 0.005(2) 0.005(2) 0.012(2) C96 0.035(4) 0.103(6) 0.038(4) 0.016(4) 0.012(3) 0.016(4) C97 0.039(4) 0.065(4) 0.043(4) 0.015(3) 0.011(3) 0.021(3) C98 0.030(3) 0.095(6) 0.036(4) 0.024(4) 0.010(3) 0.028(3) C99 0.046(4) 0.071(5) 0.062(5) 0.015(4) 0.026(4) 0.018(4) C100 0.066(5) 0.094(6) 0.081(6) 0.050(5) 0.047(5) 0.039(5) C101 0.038(4) 0.130(8) 0.071(6) 0.062(6) 0.031(4) 0.045(5) C102 0.087(5) 0.118(5) 0.086(5) 0.024(4) 0.019(4) 0.027(4) Pt1A 0.016(2) 0.0054(16) 0.032(3) 0.0028(17) 0.0081(19) -0.0006(18) In1A 0.020(4) 0.007(3) 0.021(4) 0.009(3) 0.007(3) 0.001(3) Pt2A 0.020(3) 0.0086(19) 0.034(4) 0.009(2) 0.016(2) 0.004(2) In2A 0.032(5) 0.008(3) 0.027(4) 0.009(3) 0.011(3) 0.003(3) Pt3A 0.035(2) 0.0196(16) 0.0217(18) 0.0128(14) 0.0158(15) 0.0081(14) _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 C83 2.154(4) . ? Pt1 C82 2.157(4) . ? Pt1 Pt3 2.6455(13) . ? Pt1 Pt2 2.6688(10) . ? Pt1 In1 2.6717(9) . ? Pt1 In2 2.6945(11) . ? In1 N2 2.236(3) . ? In1 N1 2.262(3) . ? In1 Pt2 2.6940(8) . ? In1 Pt3 2.8974(13) . ? N1 C1 1.337(5) . ? N1 C2 1.423(5) . ? N1 In1A 2.154(10) . ? C1 N2 1.360(5) . ? C1 N3 1.386(5) . ? Pt2 C89 2.148(4) . ? Pt2 C90 2.149(4) . ? Pt2 Pt3 2.6221(7) . ? Pt2 In2 2.7012(10) . ? In2 N5 2.222(3) . ? In2 N4 2.266(3) . ? In2 Pt3 2.8083(8) . ? N2 C14 1.421(5) . ? N2 In1A 2.376(10) . ? C2 C3 1.404(6) . ? C2 C7 1.411(6) . ? Pt3 C75 2.106(5) . ? Pt3 C76 2.125(5) . ? N3 C26 1.488(5) . ? N3 C32 1.497(5) . ? C3 C4 1.392(6) . ? C3 C8 1.526(6) . ? N4 C38 1.352(5) . ? N4 C39 1.428(5) . ? N4 In2A 2.208(11) . ? C4 C5 1.390(7) . ? N5 C38 1.358(5) . ? N5 C51 1.427(5) . ? N5 In2A 2.333(11) . ? C5 C6 1.381(7) . ? N6 C38 1.374(5) . ? N6 C69 1.487(5) . ? N6 C63 1.501(5) . ? C6 C7 1.390(6) . ? C7 C11 1.527(7) . ? C8 C10 1.527(6) . ? C8 C9 1.529(6) . ? C11 C12 1.525(6) . ? C11 C13 1.530(6) . ? C14 C15 1.415(6) . ? C14 C19 1.415(6) . ? C15 C16 1.399(6) . ? C15 C20 1.513(7) . ? C16 C17 1.372(7) . ? C17 C18 1.387(7) . ? C18 C19 1.399(6) . ? C19 C23 1.529(6) . ? C20 C22 1.508(8) . ? C20 C21 1.524(7) . ? C23 C24 1.523(6) . ? C23 C25 1.533(6) . ? C26 C27 1.531(6) . ? C26 C31 1.542(6) . ? C27 C28 1.529(6) . ? C28 C29 1.532(7) . ? C29 C30 1.523(7) . ? C30 C31 1.523(6) . ? C32 C33 1.524(6) . ? C32 C37 1.541(6) . ? C33 C34 1.538(6) . ? C34 C35 1.531(7) . ? C35 C36 1.518(7) . ? C36 C37 1.545(6) . ? C39 C40 1.402(6) . ? C39 C44 1.423(6) . ? C40 C41 1.392(6) . ? C40 C45 1.522(6) . ? C41 C42 1.391(7) . ? C42 C43 1.373(7) . ? C43 C44 1.394(6) . ? C44 C48 1.521(7) . ? C45 C47 1.523(6) . ? C45 C46 1.538(6) . ? C48 C50 1.519(7) . ? C48 C49 1.533(6) . ? C51 C52 1.412(6) . ? C51 C56 1.412(6) . ? C52 C53 1.395(6) . ? C52 C57 1.525(6) . ? C53 C54 1.381(7) . ? C54 C55 1.376(7) . ? C55 C56 1.407(6) . ? C56 C60 1.508(7) . ? C57 C59 1.530(6) . ? C57 C58 1.533(6) . ? C60 C62 1.525(6) . ? C60 C61 1.530(6) . ? C63 C68 1.535(6) . ? C63 C64 1.541(6) . ? C64 C65 1.539(6) . ? C65 C66 1.515(7) . ? C66 C67 1.522(7) . ? C67 C68 1.529(6) . ? C69 C74 1.526(6) . ? C69 C70 1.541(6) . ? C70 C71 1.529(6) . ? C71 C72 1.525(7) . ? C72 C73 1.524(7) . ? C73 C74 1.528(6) . ? C75 C76 1.403(6) . ? C75 C80 1.502(6) . ? C76 C77 1.529(7) . ? C77 C81 1.520(6) . ? C77 C78 1.559(7) . ? C78 C79 1.567(7) . ? C79 C80 1.547(7) . ? C80 C81 1.543(6) . ? C82 C83 1.404(6) . ? C82 C87 1.517(7) . ? C82 Pt1A 2.432(7) . ? C83 C84 1.494(7) . ? C83 Pt1A 2.357(7) . ? C84 C88 1.539(7) . ? C84 C85 1.542(7) . ? C85 C86 1.548(7) . ? C86 C87 1.558(7) . ? C87 C88 1.521(7) . ? C89 C90 1.417(6) . ? C89 C94 1.500(7) . ? C89 Pt2A 2.383(7) . ? C90 C91 1.507(6) . ? C90 Pt2A 2.435(7) . ? C91 C95 1.525(7) . ? C91 C92 1.563(6) . ? C92 C93 1.556(7) . ? C93 C94 1.542(6) . ? C94 C95 1.538(7) . ? C96 C101 1.374(11) . ? C96 C97 1.406(10) . ? C96 C102 1.511(11) . ? C97 C98 1.380(9) . ? C98 C99 1.358(10) . ? C99 C100 1.368(11) . ? C100 C101 1.347(11) . ? Pt1A Pt3A 2.661(6) . ? Pt1A Pt2A 2.665(8) . ? Pt1A In2A 2.708(11) . ? Pt1A In1A 2.730(11) . ? In1A Pt2A 2.707(11) . ? In1A Pt3A 2.816(10) . ? Pt2A Pt3A 2.661(8) . ? Pt2A In2A 2.671(13) . ? In2A Pt3A 2.902(11) . ? 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 C83 Pt1 C82 38.00(17) . . ? C83 Pt1 Pt3 132.11(14) . . ? C82 Pt1 Pt3 139.17(14) . . ? C83 Pt1 Pt2 155.55(12) . . ? C82 Pt1 Pt2 152.42(13) . . ? Pt3 Pt1 Pt2 59.13(3) . . ? C83 Pt1 In1 141.15(12) . . ? C82 Pt1 In1 103.98(12) . . ? Pt3 Pt1 In1 66.03(3) . . ? Pt2 Pt1 In1 60.59(2) . . ? C83 Pt1 In2 102.53(13) . . ? C82 Pt1 In2 140.30(12) . . ? Pt3 Pt1 In2 63.45(4) . . ? Pt2 Pt1 In2 60.48(3) . . ? In1 Pt1 In2 115.70(3) . . ? N2 In1 N1 59.05(12) . . ? N2 In1 Pt1 125.08(9) . . ? N1 In1 Pt1 150.27(9) . . ? N2 In1 Pt2 173.40(9) . . ? N1 In1 Pt2 114.45(8) . . ? Pt1 In1 Pt2 59.65(3) . . ? N2 In1 Pt3 130.13(9) . . ? N1 In1 Pt3 148.08(9) . . ? Pt1 In1 Pt3 56.55(3) . . ? Pt2 In1 Pt3 55.79(3) . . ? C1 N1 C2 131.1(3) . . ? C1 N1 In1A 100.3(3) . . ? C2 N1 In1A 127.3(4) . . ? C1 N1 In1 94.9(2) . . ? C2 N1 In1 128.6(2) . . ? In1A N1 In1 13.6(2) . . ? N1 C1 N2 110.6(3) . . ? N1 C1 N3 125.5(3) . . ? N2 C1 N3 123.9(3) . . ? C89 Pt2 C90 38.52(17) . . ? C89 Pt2 Pt3 131.58(14) . . ? C90 Pt2 Pt3 140.17(14) . . ? C89 Pt2 Pt1 155.17(13) . . ? C90 Pt2 Pt1 150.89(13) . . ? Pt3 Pt2 Pt1 59.99(3) . . ? C89 Pt2 In1 102.14(13) . . ? C90 Pt2 In1 139.68(12) . . ? Pt3 Pt2 In1 66.04(3) . . ? Pt1 Pt2 In1 59.76(2) . . ? C89 Pt2 In2 142.44(12) . . ? C90 Pt2 In2 105.54(13) . . ? Pt3 Pt2 In2 63.66(2) . . ? Pt1 Pt2 In2 60.23(3) . . ? In1 Pt2 In2 114.73(3) . . ? N5 In2 N4 59.30(12) . . ? N5 In2 Pt1 120.41(9) . . ? N4 In2 Pt1 155.93(9) . . ? N5 In2 Pt2 176.63(9) . . ? N4 In2 Pt2 119.38(9) . . ? Pt1 In2 Pt2 59.29(3) . . ? N5 In2 Pt3 126.24(9) . . ? N4 In2 Pt3 144.91(10) . . ? Pt1 In2 Pt3 57.43(3) . . ? Pt2 In2 Pt3 56.80(2) . . ? C1 N2 C14 126.7(3) . . ? C1 N2 In1 95.4(2) . . ? C14 N2 In1 127.5(3) . . ? C1 N2 In1A 89.7(3) . . ? C14 N2 In1A 124.7(4) . . ? In1 N2 In1A 12.8(2) . . ? C3 C2 C7 120.9(4) . . ? C3 C2 N1 120.8(4) . . ? C7 C2 N1 117.9(4) . . ? C75 Pt3 C76 38.73(17) . . ? C75 Pt3 Pt2 158.21(12) . . ? C76 Pt3 Pt2 140.60(12) . . ? C75 Pt3 Pt1 132.34(13) . . ? C76 Pt3 Pt1 150.11(13) . . ? Pt2 Pt3 Pt1 60.88(3) . . ? C75 Pt3 In2 140.04(12) . . ? C76 Pt3 In2 108.97(12) . . ? Pt2 Pt3 In2 59.54(3) . . ? Pt1 Pt3 In2 59.13(2) . . ? C75 Pt3 In1 111.01(13) . . ? C76 Pt3 In1 145.17(12) . . ? Pt2 Pt3 In1 58.17(2) . . ? Pt1 Pt3 In1 57.42(3) . . ? In2 Pt3 In1 105.54(3) . . ? C1 N3 C26 119.3(3) . . ? C1 N3 C32 118.9(3) . . ? C26 N3 C32 121.8(3) . . ? C4 C3 C2 118.8(4) . . ? C4 C3 C8 120.8(4) . . ? C2 C3 C8 120.4(4) . . ? C38 N4 C39 126.4(3) . . ? C38 N4 In2A 98.0(4) . . ? C39 N4 In2A 132.7(4) . . ? C38 N4 In2 94.4(2) . . ? C39 N4 In2 130.1(3) . . ? In2A N4 In2 13.6(3) . . ? C5 C4 C3 120.4(5) . . ? C38 N5 C51 127.2(3) . . ? C38 N5 In2 96.2(2) . . ? C51 N5 In2 128.7(2) . . ? C38 N5 In2A 92.1(3) . . ? C51 N5 In2A 124.7(4) . . ? In2 N5 In2A 13.1(2) . . ? C6 C5 C4 120.4(4) . . ? C38 N6 C69 118.8(3) . . ? C38 N6 C63 119.3(3) . . ? C69 N6 C63 121.8(3) . . ? C5 C6 C7 121.0(4) . . ? C6 C7 C2 118.4(4) . . ? C6 C7 C11 121.3(4) . . ? C2 C7 C11 120.3(4) . . ? C3 C8 C10 110.3(4) . . ? C3 C8 C9 113.6(4) . . ? C10 C8 C9 108.5(4) . . ? C12 C11 C7 112.4(4) . . ? C12 C11 C13 111.1(4) . . ? C7 C11 C13 112.1(4) . . ? C15 C14 C19 120.7(4) . . ? C15 C14 N2 116.9(4) . . ? C19 C14 N2 122.2(4) . . ? C16 C15 C14 118.1(4) . . ? C16 C15 C20 120.3(4) . . ? C14 C15 C20 121.6(4) . . ? C17 C16 C15 121.7(5) . . ? C16 C17 C18 119.8(4) . . ? C17 C18 C19 121.3(5) . . ? C18 C19 C14 118.1(4) . . ? C18 C19 C23 120.0(4) . . ? C14 C19 C23 121.9(4) . . ? C22 C20 C15 113.3(4) . . ? C22 C20 C21 108.6(4) . . ? C15 C20 C21 113.6(4) . . ? C24 C23 C19 114.6(4) . . ? C24 C23 C25 108.7(4) . . ? C19 C23 C25 111.3(4) . . ? N3 C26 C27 114.1(3) . . ? N3 C26 C31 116.4(4) . . ? C27 C26 C31 108.5(3) . . ? C28 C27 C26 110.6(4) . . ? C27 C28 C29 112.0(4) . . ? C30 C29 C28 110.6(4) . . ? C29 C30 C31 110.9(4) . . ? C30 C31 C26 110.2(4) . . ? N3 C32 C33 114.0(3) . . ? N3 C32 C37 115.9(4) . . ? C33 C32 C37 108.8(3) . . ? C32 C33 C34 110.1(4) . . ? C35 C34 C33 111.1(4) . . ? C36 C35 C34 111.5(4) . . ? C35 C36 C37 109.9(4) . . ? C32 C37 C36 109.0(4) . . ? N4 C38 N5 110.1(3) . . ? N4 C38 N6 125.7(3) . . ? N5 C38 N6 124.1(4) . . ? C40 C39 C44 121.2(4) . . ? C40 C39 N4 121.4(4) . . ? C44 C39 N4 117.1(4) . . ? C41 C40 C39 118.0(4) . . ? C41 C40 C45 120.3(4) . . ? C39 C40 C45 121.6(4) . . ? C42 C41 C40 121.4(5) . . ? C43 C42 C41 119.6(4) . . ? C42 C43 C44 121.8(5) . . ? C43 C44 C39 117.5(4) . . ? C43 C44 C48 120.7(4) . . ? C39 C44 C48 121.8(4) . . ? C40 C45 C47 113.7(4) . . ? C40 C45 C46 109.8(4) . . ? C47 C45 C46 109.0(4) . . ? C50 C48 C44 114.5(4) . . ? C50 C48 C49 108.9(4) . . ? C44 C48 C49 112.3(4) . . ? C52 C51 C56 121.2(4) . . ? C52 C51 N5 121.0(4) . . ? C56 C51 N5 117.4(4) . . ? C53 C52 C51 118.3(4) . . ? C53 C52 C57 120.2(4) . . ? C51 C52 C57 121.5(4) . . ? C54 C53 C52 121.1(5) . . ? C55 C54 C53 120.4(4) . . ? C54 C55 C56 121.3(4) . . ? C55 C56 C51 117.6(4) . . ? C55 C56 C60 120.5(4) . . ? C51 C56 C60 121.9(4) . . ? C52 C57 C59 113.5(4) . . ? C52 C57 C58 113.7(4) . . ? C59 C57 C58 108.6(4) . . ? C56 C60 C62 113.6(4) . . ? C56 C60 C61 109.0(4) . . ? C62 C60 C61 110.3(4) . . ? N6 C63 C68 114.2(3) . . ? N6 C63 C64 116.8(4) . . ? C68 C63 C64 108.4(3) . . ? C65 C64 C63 109.0(4) . . ? C66 C65 C64 111.5(4) . . ? C65 C66 C67 111.1(4) . . ? C66 C67 C68 112.2(4) . . ? C67 C68 C63 110.0(4) . . ? N6 C69 C74 113.4(3) . . ? N6 C69 C70 116.1(4) . . ? C74 C69 C70 108.6(4) . . ? C71 C70 C69 110.4(4) . . ? C72 C71 C70 110.7(4) . . ? C73 C72 C71 110.8(4) . . ? C72 C73 C74 111.6(4) . . ? C69 C74 C73 111.3(4) . . ? C76 C75 C80 106.4(4) . . ? C76 C75 Pt3 71.4(3) . . ? C80 C75 Pt3 118.8(3) . . ? C75 C76 C77 105.7(4) . . ? C75 C76 Pt3 69.9(3) . . ? C77 C76 Pt3 120.6(3) . . ? C81 C77 C76 101.7(4) . . ? C81 C77 C78 101.0(4) . . ? C76 C77 C78 104.3(4) . . ? C77 C78 C79 102.8(4) . . ? C80 C79 C78 102.3(4) . . ? C75 C80 C81 102.5(4) . . ? C75 C80 C79 105.4(4) . . ? C81 C80 C79 100.3(4) . . ? C77 C81 C80 94.2(4) . . ? C83 C82 C87 106.0(4) . . ? C83 C82 Pt1 70.9(3) . . ? C87 C82 Pt1 116.0(3) . . ? C83 C82 Pt1A 70.0(3) . . ? C87 C82 Pt1A 102.2(3) . . ? Pt1 C82 Pt1A 14.24(12) . . ? C82 C83 C84 106.5(4) . . ? C82 C83 Pt1 71.1(3) . . ? C84 C83 Pt1 117.9(3) . . ? C82 C83 Pt1A 75.9(3) . . ? C84 C83 Pt1A 102.8(3) . . ? Pt1 C83 Pt1A 15.23(12) . . ? C83 C84 C88 101.7(4) . . ? C83 C84 C85 105.6(4) . . ? C88 C84 C85 100.2(4) . . ? C84 C85 C86 103.2(4) . . ? C85 C86 C87 102.8(4) . . ? C82 C87 C88 102.0(4) . . ? C82 C87 C86 103.7(4) . . ? C88 C87 C86 100.3(4) . . ? C87 C88 C84 94.5(4) . . ? C90 C89 C94 105.9(4) . . ? C90 C89 Pt2 70.8(3) . . ? C94 C89 Pt2 118.8(3) . . ? C90 C89 Pt2A 74.9(3) . . ? C94 C89 Pt2A 106.1(3) . . ? Pt2 C89 Pt2A 12.85(15) . . ? C89 C90 C91 106.4(4) . . ? C89 C90 Pt2 70.7(2) . . ? C91 C90 Pt2 118.1(3) . . ? C89 C90 Pt2A 70.9(3) . . ? C91 C90 Pt2A 106.3(3) . . ? Pt2 C90 Pt2A 12.04(15) . . ? C90 C91 C95 102.3(4) . . ? C90 C91 C92 104.0(4) . . ? C95 C91 C92 99.6(4) . . ? C93 C92 C91 102.8(4) . . ? C94 C93 C92 103.0(4) . . ? C89 C94 C95 102.3(4) . . ? C89 C94 C93 105.9(4) . . ? C95 C94 C93 99.6(4) . . ? C91 C95 C94 94.7(4) . . ? C101 C96 C97 117.8(7) . . ? C101 C96 C102 123.6(8) . . ? C97 C96 C102 118.5(8) . . ? C98 C97 C96 119.2(7) . . ? C99 C98 C97 121.1(7) . . ? C98 C99 C100 119.6(8) . . ? C101 C100 C99 120.4(8) . . ? C100 C101 C96 121.9(8) . . ? C83 Pt1A C82 34.04(17) . . ? C83 Pt1A Pt3A 88.0(2) . . ? C82 Pt1A Pt3A 82.4(2) . . ? C83 Pt1A Pt2A 143.5(3) . . ? C82 Pt1A Pt2A 139.5(3) . . ? Pt3A Pt1A Pt2A 59.94(18) . . ? C83 Pt1A In2A 92.8(3) . . ? C82 Pt1A In2A 119.7(3) . . ? Pt3A Pt1A In2A 65.4(3) . . ? Pt2A Pt1A In2A 59.6(3) . . ? C83 Pt1A In1A 122.7(3) . . ? C82 Pt1A In1A 90.9(3) . . ? Pt3A Pt1A In1A 63.0(2) . . ? Pt2A Pt1A In1A 60.2(3) . . ? In2A Pt1A In1A 114.0(3) . . ? N1 In1A N2 58.4(3) . . ? N1 In1A Pt2A 122.7(4) . . ? N2 In1A Pt2A 147.7(4) . . ? N1 In1A Pt1A 170.9(4) . . ? N2 In1A Pt1A 115.1(4) . . ? Pt2A In1A Pt1A 58.7(3) . . ? N1 In1A Pt3A 131.6(4) . . ? N2 In1A Pt3A 150.2(4) . . ? Pt2A In1A Pt3A 57.6(3) . . ? Pt1A In1A Pt3A 57.3(2) . . ? C89 Pt2A C90 34.19(17) . . ? C89 Pt2A Pt3A 92.8(2) . . ? C90 Pt2A Pt3A 86.0(2) . . ? C89 Pt2A Pt1A 147.3(3) . . ? C90 Pt2A Pt1A 143.3(3) . . ? Pt3A Pt2A Pt1A 60.0(2) . . ? C89 Pt2A In2A 127.3(4) . . ? C90 Pt2A In2A 94.2(3) . . ? Pt3A Pt2A In2A 65.9(3) . . ? Pt1A Pt2A In2A 61.0(3) . . ? C89 Pt2A In1A 91.6(3) . . ? C90 Pt2A In1A 117.8(3) . . ? Pt3A Pt2A In1A 63.3(3) . . ? Pt1A Pt2A In1A 61.1(3) . . ? In2A Pt2A In1A 116.0(4) . . ? N4 In2A N5 58.5(3) . . ? N4 In2A Pt2A 121.9(5) . . ? N5 In2A Pt2A 146.9(5) . . ? N4 In2A Pt1A 164.7(5) . . ? N5 In2A Pt1A 111.2(4) . . ? Pt2A In2A Pt1A 59.4(3) . . ? N4 In2A Pt3A 138.3(4) . . ? N5 In2A Pt3A 148.6(5) . . ? Pt2A In2A Pt3A 56.9(3) . . ? Pt1A In2A Pt3A 56.5(2) . . ? Pt2A Pt3A Pt1A 60.09(19) . . ? Pt2A Pt3A In1A 59.2(2) . . ? Pt1A Pt3A In1A 59.7(2) . . ? Pt2A Pt3A In2A 57.2(3) . . ? Pt1A Pt3A In2A 58.1(2) . . ? In1A Pt3A In2A 105.8(3) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.214 _refine_diff_density_min -1.404 _refine_diff_density_rms 0.142