Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email ELENA.LALINDE@DQ.UNIRIOJA.ES _publ_contact_author_name 'Prof Elena Lalinde' _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_address ; Departamento de Quimica-Grupo de Sintesis Quimica de la Rioja Universidad de La Rioja Complejo Científico-Tecnologico Logroño La Rioja E-26006 SPAIN ; _publ_section_title ; Synthesis, characterization and luminescence properties of homoleptic platinum(II) acetylide complexes ; loop_ _publ_author_name 'Elena Lalinde' 'Jose Benito' 'Jesus R. Berenguer' 'Juan Fornies' 'Belen Gil' 'Julio Gomez' data_complex_4.2CHCl3 _database_code_CSD 215702 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C70 H90 Cl6 F12 N2 Pt' _chemical_formula_weight 1595.23 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' Cl Cl 0.1484 0.1585 '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' 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 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.1380(2) _cell_length_b 16.9520(3) _cell_length_c 18.0080(4) _cell_angle_alpha 90.00 _cell_angle_beta 95.7720(10) _cell_angle_gamma 90.00 _cell_volume 3686.60(12) _cell_formula_units_Z 2 _cell_measurement_temperature 123(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1624 _exptl_absorpt_coefficient_mu 2.191 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 1.076 _exptl_absorpt_correction_T_max 0.892 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(1) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _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 16039 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0460 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.41 _diffrn_reflns_theta_max 27.48 _reflns_number_total 16039 _reflns_number_gt 14942 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+6.7164P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.493(5) _refine_ls_number_reflns 16039 _refine_ls_number_parameters 829 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.0954 _refine_ls_wR_factor_gt 0.0925 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _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 0.506592(12) 0.42600(2) 0.244030(9) 0.02373(5) Uani 1 1 d . . . Cl1 Cl 0.85759(18) 0.35394(13) 0.40532(12) 0.0612(6) Uani 1 1 d . . . Cl2 Cl 0.87596(14) 0.52236(11) 0.38497(11) 0.0478(4) Uani 1 1 d . . . Cl3 Cl 0.91367(11) 0.41601(13) 0.26541(8) 0.0440(4) Uani 1 1 d . . . Cl4 Cl 0.53146(15) 0.61351(13) 0.03056(9) 0.0614(5) Uani 1 1 d . . . Cl5 Cl 0.32443(16) 0.62950(18) 0.09196(14) 0.0846(8) Uani 1 1 d . . . Cl6 Cl 0.5140(3) 0.71268(14) 0.15615(14) 0.0894(8) Uani 1 1 d . . . F1 F 0.7940(4) 0.4038(5) 0.7560(2) 0.106(3) Uani 1 1 d . . . F2 F 0.6461(5) 0.4647(3) 0.7739(3) 0.0765(15) Uani 1 1 d . . . F3 F 0.6435(7) 0.3394(4) 0.7641(3) 0.106(2) Uani 1 1 d . . . F4 F 0.0212(4) 0.0461(5) 0.4256(6) 0.179(5) Uani 1 1 d . . . F5 F -0.0798(8) 0.0742(6) 0.3365(4) 0.196(5) Uani 1 1 d . . . F6 F -0.0824(8) 0.1380(5) 0.4237(7) 0.218(6) Uani 1 1 d . . . F7B F 0.3114(7) 0.4464(3) -0.2792(3) 0.114(3) Uani 1 1 d . . . F8B F 0.3351(6) 0.3236(4) -0.2784(3) 0.101(2) Uani 1 1 d . . . F9B F 0.1832(5) 0.3694(4) -0.2570(2) 0.098(2) Uani 1 1 d . . . F10 F 1.0801(4) 0.7052(3) 0.0354(3) 0.0839(16) Uani 1 1 d . . . F11 F 0.9905(5) 0.8043(3) 0.0631(5) 0.132(3) Uani 1 1 d . . . F12 F 1.1138(5) 0.7547(4) 0.1399(3) 0.113(2) Uani 1 1 d . . . N1 N 0.3556(3) 0.6972(2) -0.1723(2) 0.0276(9) Uani 1 1 d . . . N2 N 0.2488(4) 0.5763(3) 0.3439(3) 0.0297(10) Uani 1 1 d . . . C1 C 0.5544(3) 0.4330(6) 0.3530(3) 0.0255(11) Uani 1 1 d . . . C2 C 0.5809(4) 0.4322(5) 0.4198(3) 0.0314(10) Uani 1 1 d . . . C3 C 0.6062(3) 0.4250(5) 0.4994(2) 0.0308(9) Uani 1 1 d . . . C4 C 0.5421(5) 0.3793(4) 0.5426(4) 0.0425(14) Uani 1 1 d . . . H4 H 0.4803 0.3534 0.5196 0.051 Uiso 1 1 calc R . . C5 C 0.5671(6) 0.3714(4) 0.6176(4) 0.0464(15) Uani 1 1 d . . . H5 H 0.5240 0.3391 0.6448 0.056 Uiso 1 1 calc R . . C6 C 0.6560(5) 0.4114(4) 0.6533(3) 0.0408(17) Uani 1 1 d . . . C7 C 0.7207(6) 0.4590(4) 0.6128(4) 0.0521(17) Uani 1 1 d . . . H7 H 0.7808 0.4862 0.6365 0.062 Uiso 1 1 calc R . . C8 C 0.6951(6) 0.4655(4) 0.5370(3) 0.0457(15) Uani 1 1 d . . . H8 H 0.7382 0.4980 0.5100 0.055 Uiso 1 1 calc R . . C9 C 0.6870(7) 0.4042(4) 0.7370(4) 0.062(2) Uani 1 1 d . . . C10 C 0.3875(4) 0.3513(3) 0.2692(3) 0.0273(10) Uani 1 1 d . . . C11 C 0.3166(4) 0.3069(3) 0.2867(3) 0.0263(10) Uani 1 1 d . . . C12 C 0.2339(4) 0.2547(3) 0.3096(3) 0.0272(11) Uani 1 1 d . . . C13 C 0.1277(5) 0.2516(4) 0.2730(3) 0.0365(13) Uani 1 1 d . . . H13 H 0.1100 0.2832 0.2312 0.044 Uiso 1 1 calc R . . C14 C 0.0482(5) 0.2030(4) 0.2971(3) 0.0420(14) Uani 1 1 d . . . H14 H -0.0223 0.2018 0.2714 0.050 Uiso 1 1 calc R . . C15 C 0.0721(4) 0.1554(3) 0.3596(3) 0.0314(11) Uani 1 1 d . . . C16 C 0.1765(5) 0.1590(4) 0.3971(4) 0.0393(15) Uani 1 1 d . . . H16 H 0.1935 0.1282 0.4394 0.047 Uiso 1 1 calc R . . C17 C 0.2557(5) 0.2074(3) 0.3728(3) 0.0358(13) Uani 1 1 d . . . H17 H 0.3256 0.2088 0.3991 0.043 Uiso 1 1 calc R . . C18 C -0.0145(5) 0.1027(5) 0.3881(5) 0.0436(17) Uani 1 1 d . . . C19 C 0.4578(4) 0.4154(5) 0.1348(3) 0.0274(15) Uani 1 1 d . . . C20 C 0.4312(4) 0.4053(3) 0.0690(3) 0.0307(14) Uani 1 1 d . . . C21 C 0.3980(4) 0.3952(3) -0.0090(3) 0.0297(11) Uani 1 1 d . . . C22 C 0.4579(4) 0.4313(5) -0.0628(3) 0.0346(11) Uani 1 1 d . . . H22 H 0.5223 0.4589 -0.0471 0.041 Uiso 1 1 calc R . . C23 C 0.4235(4) 0.4268(6) -0.1380(2) 0.0364(10) Uani 1 1 d . . . H23 H 0.4634 0.4521 -0.1725 0.044 Uiso 1 1 calc R . . C25 C 0.2706(5) 0.3453(3) -0.1105(3) 0.0368(12) Uani 1 1 d . . . H25 H 0.2085 0.3154 -0.1266 0.044 Uiso 1 1 calc R . . C26 C 0.3056(5) 0.3511(3) -0.0351(3) 0.0335(12) Uani 1 1 d . . . H26 H 0.2662 0.3247 -0.0010 0.040 Uiso 1 1 calc R . . C24 C 0.3283(5) 0.3841(3) -0.1618(3) 0.0342(12) Uani 1 1 d . . . C27 C 0.2896(6) 0.3815(4) -0.2435(4) 0.0440(15) Uani 1 1 d . . . C28 C 0.6273(4) 0.4993(3) 0.2189(3) 0.0272(10) Uani 1 1 d . . . C29 C 0.6979(4) 0.5430(3) 0.2001(3) 0.0299(11) Uani 1 1 d . . . C30 C 0.7806(5) 0.5931(3) 0.1735(3) 0.0304(11) Uani 1 1 d . . . C31 C 0.8062(5) 0.5873(3) 0.0996(3) 0.0368(12) Uani 1 1 d . . . H31 H 0.7680 0.5513 0.0676 0.044 Uiso 1 1 calc R . . C32 C 0.8868(5) 0.6337(4) 0.0731(3) 0.0410(13) Uani 1 1 d . . . H32 H 0.9018 0.6293 0.0236 0.049 Uiso 1 1 calc R . . C33 C 0.9448(5) 0.6862(3) 0.1194(3) 0.0357(13) Uani 1 1 d . . . C34 C 0.9221(5) 0.6944(3) 0.1926(3) 0.0381(13) Uani 1 1 d . . . H34 H 0.9606 0.7311 0.2235 0.046 Uiso 1 1 calc R . . C35 C 0.8417(5) 0.6475(3) 0.2197(3) 0.0362(12) Uani 1 1 d . . . H35 H 0.8279 0.6522 0.2694 0.043 Uiso 1 1 calc R . . C36 C 1.0304(6) 0.7393(4) 0.0895(5) 0.0529(19) Uani 1 1 d . . . C37 C 0.3416(5) 0.6708(3) -0.2532(3) 0.0331(11) Uani 1 1 d . . . H37A H 0.2630 0.6661 -0.2686 0.040 Uiso 1 1 calc R . . H37B H 0.3736 0.6186 -0.2559 0.040 Uiso 1 1 calc R . . C38 C 0.3933(5) 0.7244(3) -0.3097(3) 0.0390(13) Uani 1 1 d . . . H38A H 0.3556 0.7750 -0.3126 0.047 Uiso 1 1 calc R . . H38B H 0.4706 0.7337 -0.2930 0.047 Uiso 1 1 calc R . . C39 C 0.3839(7) 0.6869(5) -0.3854(4) 0.0494(18) Uani 1 1 d . . . H39A H 0.3058 0.6799 -0.4016 0.059 Uiso 1 1 calc R . . H39B H 0.4130 0.7238 -0.4197 0.059 Uiso 1 1 calc R . . C40 C 0.4399(7) 0.6097(5) -0.3932(4) 0.065(2) Uani 1 1 d . . . H40A H 0.5166 0.6142 -0.3746 0.098 Uiso 1 1 calc R . . H40B H 0.4342 0.5948 -0.4448 0.098 Uiso 1 1 calc R . . H40C H 0.4052 0.5703 -0.3651 0.098 Uiso 1 1 calc R . . C41 C 0.4769(4) 0.7142(3) -0.1455(3) 0.0275(10) Uani 1 1 d . . . H41A H 0.4817 0.7254 -0.0925 0.033 Uiso 1 1 calc R . . H41B H 0.4984 0.7619 -0.1702 0.033 Uiso 1 1 calc R . . C42 C 0.5625(4) 0.6501(3) -0.1579(3) 0.0309(11) Uani 1 1 d . . . H42A H 0.5437 0.6017 -0.1334 0.037 Uiso 1 1 calc R . . H42B H 0.5625 0.6396 -0.2108 0.037 Uiso 1 1 calc R . . C43 C 0.6750(5) 0.6777(4) -0.1264(3) 0.0392(14) Uani 1 1 d . . . H43A H 0.6736 0.6877 -0.0735 0.047 Uiso 1 1 calc R . . H43B H 0.6912 0.7272 -0.1500 0.047 Uiso 1 1 calc R . . C44 C 0.7669(5) 0.6201(4) -0.1367(4) 0.0469(15) Uani 1 1 d . . . H44A H 0.7555 0.5726 -0.1094 0.070 Uiso 1 1 calc R . . H44B H 0.8367 0.6431 -0.1185 0.070 Uiso 1 1 calc R . . H44C H 0.7670 0.6079 -0.1888 0.070 Uiso 1 1 calc R . . C45 C 0.2913(5) 0.7730(3) -0.1631(3) 0.0311(11) Uani 1 1 d . . . H45A H 0.3232 0.8145 -0.1912 0.037 Uiso 1 1 calc R . . H45B H 0.2155 0.7653 -0.1845 0.037 Uiso 1 1 calc R . . C46 C 0.2902(5) 0.8000(3) -0.0828(3) 0.0366(13) Uani 1 1 d . . . H46A H 0.3640 0.8166 -0.0636 0.044 Uiso 1 1 calc R . . H46B H 0.2691 0.7562 -0.0526 0.044 Uiso 1 1 calc R . . C47 C 0.2097(6) 0.8680(4) -0.0766(4) 0.0481(16) Uani 1 1 d . . . H47A H 0.1351 0.8501 -0.0924 0.058 Uiso 1 1 calc R . . H47B H 0.2274 0.9102 -0.1098 0.058 Uiso 1 1 calc R . . C48 C 0.2138(6) 0.9000(4) 0.0030(4) 0.0483(17) Uani 1 1 d . . . H48A H 0.2109 0.8568 0.0373 0.072 Uiso 1 1 calc R . . H48B H 0.1517 0.9343 0.0070 0.072 Uiso 1 1 calc R . . H48C H 0.2813 0.9289 0.0147 0.072 Uiso 1 1 calc R . . C49 C 0.3146(4) 0.6313(3) -0.1257(3) 0.0297(11) Uani 1 1 d . . . H49A H 0.3586 0.5847 -0.1327 0.036 Uiso 1 1 calc R . . H49B H 0.3278 0.6462 -0.0736 0.036 Uiso 1 1 calc R . . C50 C 0.1944(5) 0.6097(4) -0.1418(4) 0.0414(14) Uani 1 1 d . . . H50A H 0.1810 0.5902 -0.1925 0.050 Uiso 1 1 calc R . . H50B H 0.1491 0.6563 -0.1375 0.050 Uiso 1 1 calc R . . C51 C 0.1616(5) 0.5470(3) -0.0881(4) 0.0391(13) Uani 1 1 d . . . H51A H 0.1614 0.5702 -0.0388 0.047 Uiso 1 1 calc R . . H51B H 0.2166 0.5054 -0.0848 0.047 Uiso 1 1 calc R . . C52 C 0.0481(5) 0.5112(5) -0.1111(4) 0.0541(18) Uani 1 1 d . . . H52A H -0.0058 0.5526 -0.1191 0.081 Uiso 1 1 calc R . . H52B H 0.0280 0.4768 -0.0723 0.081 Uiso 1 1 calc R . . H52C H 0.0507 0.4817 -0.1564 0.081 Uiso 1 1 calc R . . C53 C 0.1684(5) 0.5646(3) 0.2750(3) 0.0309(11) Uani 1 1 d . . . H53A H 0.0957 0.5548 0.2911 0.037 Uiso 1 1 calc R . . H53B H 0.1640 0.6137 0.2472 0.037 Uiso 1 1 calc R . . C54 C 0.1935(4) 0.4994(3) 0.2223(3) 0.0314(11) Uani 1 1 d . . . H54A H 0.1882 0.4487 0.2467 0.038 Uiso 1 1 calc R . . H54B H 0.2684 0.5053 0.2087 0.038 Uiso 1 1 calc R . . C55 C 0.1116(4) 0.5023(3) 0.1522(3) 0.0317(11) Uani 1 1 d . . . H55A H 0.0367 0.5030 0.1665 0.038 Uiso 1 1 calc R . . H55B H 0.1230 0.5505 0.1250 0.038 Uiso 1 1 calc R . . C56 C 0.1253(5) 0.4316(6) 0.1015(3) 0.0462(13) Uani 1 1 d . . . H56A H 0.2003 0.4294 0.0890 0.069 Uiso 1 1 calc R . . H56B H 0.0759 0.4369 0.0567 0.069 Uiso 1 1 calc R . . H56C H 0.1084 0.3840 0.1269 0.069 Uiso 1 1 calc R . . C57 C 0.3577(4) 0.6075(3) 0.3208(3) 0.0311(11) Uani 1 1 d . . . H57A H 0.3889 0.5679 0.2901 0.037 Uiso 1 1 calc R . . H57B H 0.3421 0.6538 0.2899 0.037 Uiso 1 1 calc R . . C58 C 0.4445(4) 0.6293(3) 0.3839(3) 0.0333(12) Uani 1 1 d . . . H58A H 0.4163 0.6707 0.4139 0.040 Uiso 1 1 calc R . . H58B H 0.4613 0.5837 0.4156 0.040 Uiso 1 1 calc R . . C59 C 0.5488(5) 0.6573(4) 0.3523(3) 0.0378(13) Uani 1 1 d . . . H59A H 0.5323 0.7044 0.3226 0.045 Uiso 1 1 calc R . . H59B H 0.5740 0.6169 0.3198 0.045 Uiso 1 1 calc R . . C60 C 0.6407(6) 0.6756(5) 0.4142(4) 0.0508(19) Uani 1 1 d . . . H60A H 0.6148 0.7138 0.4477 0.076 Uiso 1 1 calc R . . H60B H 0.7039 0.6962 0.3926 0.076 Uiso 1 1 calc R . . H60C H 0.6613 0.6281 0.4412 0.076 Uiso 1 1 calc R . . C61 C 0.1985(5) 0.6342(3) 0.3960(3) 0.0351(12) Uani 1 1 d . . . H61A H 0.1281 0.6130 0.4079 0.042 Uiso 1 1 calc R . . H61B H 0.2468 0.6370 0.4423 0.042 Uiso 1 1 calc R . . C62 C 0.1795(7) 0.7170(4) 0.3664(4) 0.0466(17) Uani 1 1 d . . . H62A H 0.1368 0.7151 0.3179 0.056 Uiso 1 1 calc R . . H62B H 0.2501 0.7418 0.3604 0.056 Uiso 1 1 calc R . . C63 C 0.1175(7) 0.7652(4) 0.4200(5) 0.061(2) Uani 1 1 d . . . H63A H 0.1487 0.7545 0.4708 0.073 Uiso 1 1 calc R . . H63B H 0.1281 0.8209 0.4104 0.073 Uiso 1 1 calc R . . C64 C -0.0006(11) 0.7482(8) 0.4136(9) 0.119(6) Uani 1 1 d . . . H64A H -0.0301 0.7517 0.3623 0.178 Uiso 1 1 calc R . . H64B H -0.0373 0.7857 0.4426 0.178 Uiso 1 1 calc R . . H64C H -0.0122 0.6959 0.4319 0.178 Uiso 1 1 calc R . . C65 C 0.2725(4) 0.4989(3) 0.3862(3) 0.0315(11) Uani 1 1 d . . . H65A H 0.3192 0.5105 0.4318 0.038 Uiso 1 1 calc R . . H65B H 0.3147 0.4651 0.3560 0.038 Uiso 1 1 calc R . . C66 C 0.1716(5) 0.4525(3) 0.4068(3) 0.0379(13) Uani 1 1 d . . . H66A H 0.1213 0.4877 0.4291 0.046 Uiso 1 1 calc R . . H66B H 0.1326 0.4300 0.3621 0.046 Uiso 1 1 calc R . . C67 C 0.2074(5) 0.3870(3) 0.4613(3) 0.0388(13) Uani 1 1 d . . . H67A H 0.1498 0.3472 0.4591 0.047 Uiso 1 1 calc R . . H67B H 0.2738 0.3624 0.4462 0.047 Uiso 1 1 calc R . . C68 C 0.2300(6) 0.4151(6) 0.5398(3) 0.060(2) Uani 1 1 d . . . H68A H 0.2883 0.4535 0.5427 0.090 Uiso 1 1 calc R . . H68B H 0.2521 0.3713 0.5716 0.090 Uiso 1 1 calc R . . H68C H 0.1642 0.4385 0.5555 0.090 Uiso 1 1 calc R . . C69 C 0.4678(5) 0.6276(4) 0.1121(4) 0.0442(14) Uani 1 1 d . . . H69 H 0.4871 0.5832 0.1457 0.053 Uiso 1 1 calc R . . C70 C 0.8363(4) 0.4307(5) 0.3419(3) 0.0400(12) Uani 1 1 d . . . H70 H 0.7575 0.4329 0.3237 0.048 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 0.02052(7) 0.02214(7) 0.02851(8) -0.00046(15) 0.00238(5) 0.00051(13) Cl1 0.0597(12) 0.0614(12) 0.0643(13) 0.0335(10) 0.0152(10) 0.0151(10) Cl2 0.0365(8) 0.0527(10) 0.0552(11) -0.0066(8) 0.0101(7) -0.0046(7) Cl3 0.0347(6) 0.0551(11) 0.0423(6) 0.0004(8) 0.0042(5) -0.0003(8) Cl4 0.0570(10) 0.0882(14) 0.0396(9) 0.0023(8) 0.0073(7) 0.0194(10) Cl5 0.0381(9) 0.129(2) 0.0880(16) 0.0480(16) 0.0127(10) 0.0044(12) Cl6 0.133(2) 0.0594(12) 0.0739(15) -0.0195(11) -0.0003(15) -0.0028(14) F1 0.074(3) 0.205(9) 0.037(2) 0.028(3) -0.003(2) 0.011(4) F2 0.099(4) 0.094(4) 0.040(2) -0.027(2) 0.020(2) -0.021(3) F3 0.186(7) 0.091(4) 0.039(3) 0.022(3) 0.007(3) -0.051(4) F4 0.044(3) 0.173(7) 0.313(11) 0.199(8) -0.018(4) -0.032(4) F5 0.216(8) 0.277(11) 0.085(4) 0.068(6) -0.034(5) -0.221(9) F6 0.170(8) 0.110(6) 0.414(16) -0.056(8) 0.228(10) -0.056(6) F7B 0.227(8) 0.073(5) 0.036(2) 0.018(2) -0.022(3) -0.032(4) F8B 0.151(5) 0.108(4) 0.040(2) -0.030(3) -0.005(3) 0.055(4) F9B 0.077(3) 0.180(6) 0.034(2) 0.002(3) -0.008(2) -0.013(4) F10 0.069(3) 0.075(3) 0.118(4) -0.003(3) 0.060(3) -0.019(2) F11 0.073(3) 0.061(3) 0.279(9) 0.088(4) 0.098(5) 0.026(3) F12 0.080(4) 0.158(6) 0.102(4) 0.006(4) 0.016(3) -0.080(4) N1 0.022(2) 0.024(2) 0.036(2) 0.0060(18) 0.0009(17) 0.0013(17) N2 0.027(2) 0.032(3) 0.031(3) -0.004(2) 0.011(2) 0.0021(19) C1 0.0222(17) 0.017(3) 0.037(2) -0.001(3) 0.0023(16) -0.002(3) C2 0.030(2) 0.027(3) 0.037(2) -0.003(3) 0.0030(18) 0.003(3) C3 0.032(2) 0.027(2) 0.034(2) -0.002(5) 0.0055(17) 0.000(4) C4 0.037(3) 0.048(4) 0.042(3) 0.002(3) 0.002(3) -0.012(3) C5 0.051(4) 0.047(4) 0.043(4) 0.010(3) 0.011(3) -0.013(3) C6 0.048(3) 0.047(5) 0.029(2) 0.001(2) 0.006(2) 0.001(3) C7 0.059(4) 0.060(4) 0.038(3) -0.002(3) 0.002(3) -0.026(3) C8 0.060(4) 0.047(3) 0.031(3) -0.002(3) 0.009(3) -0.030(3) C9 0.082(5) 0.068(6) 0.036(4) -0.001(3) 0.015(4) -0.015(4) C10 0.030(3) 0.026(3) 0.026(2) -0.002(2) 0.003(2) 0.004(2) C11 0.024(2) 0.025(3) 0.030(3) 0.001(2) 0.002(2) 0.001(2) C12 0.024(3) 0.028(3) 0.030(3) -0.004(2) 0.003(2) 0.003(2) C13 0.030(3) 0.049(4) 0.029(3) 0.012(3) -0.005(2) -0.003(3) C14 0.023(3) 0.057(4) 0.045(3) 0.009(3) -0.002(2) -0.007(3) C15 0.028(3) 0.028(3) 0.039(3) 0.003(2) 0.006(2) 0.000(2) C16 0.037(3) 0.040(4) 0.039(4) 0.015(3) -0.006(3) -0.002(3) C17 0.027(3) 0.032(3) 0.046(3) 0.010(3) -0.009(3) -0.006(2) C18 0.018(3) 0.049(4) 0.063(4) 0.015(3) 0.004(3) -0.007(3) C19 0.0240(19) 0.024(5) 0.034(2) 0.000(2) 0.0020(17) 0.002(2) C20 0.027(2) 0.031(4) 0.034(3) 0.0001(19) 0.002(2) 0.0045(19) C21 0.032(3) 0.026(2) 0.031(3) -0.002(2) 0.003(2) 0.005(2) C22 0.029(2) 0.037(3) 0.038(2) -0.003(4) 0.0076(18) -0.006(4) C23 0.043(2) 0.035(2) 0.034(2) 0.009(5) 0.0149(19) 0.012(5) C25 0.042(3) 0.035(3) 0.034(3) -0.006(2) 0.003(2) -0.006(3) C26 0.040(3) 0.026(3) 0.035(3) -0.003(2) 0.009(2) -0.009(2) C24 0.044(3) 0.029(3) 0.029(3) -0.005(2) 0.004(2) 0.002(2) C27 0.056(4) 0.045(4) 0.031(3) -0.008(3) 0.002(3) -0.004(3) C28 0.026(2) 0.031(3) 0.024(2) -0.001(2) -0.001(2) 0.001(2) C29 0.027(3) 0.023(3) 0.040(3) 0.000(2) 0.005(2) -0.003(2) C30 0.030(3) 0.024(3) 0.038(3) 0.009(2) 0.004(2) 0.005(2) C31 0.039(3) 0.032(3) 0.040(3) -0.003(2) 0.007(2) -0.006(2) C32 0.042(3) 0.040(3) 0.042(3) 0.004(3) 0.012(3) 0.002(3) C33 0.028(3) 0.030(3) 0.049(3) 0.008(2) 0.006(2) 0.004(2) C34 0.031(3) 0.035(3) 0.047(3) 0.005(3) -0.004(2) -0.007(2) C35 0.041(3) 0.035(3) 0.032(3) 0.004(2) 0.001(2) 0.000(2) C36 0.035(3) 0.034(3) 0.093(6) 0.007(3) 0.023(4) -0.002(3) C37 0.032(3) 0.035(3) 0.032(3) -0.001(2) 0.000(2) -0.003(2) C38 0.039(3) 0.035(3) 0.042(3) 0.003(2) 0.001(3) -0.009(3) C39 0.049(5) 0.067(5) 0.032(4) 0.004(3) 0.002(3) -0.007(4) C40 0.090(6) 0.065(5) 0.045(4) -0.008(3) 0.026(4) -0.014(4) C41 0.024(2) 0.025(2) 0.033(3) 0.003(2) 0.000(2) -0.002(2) C42 0.019(2) 0.038(3) 0.036(3) 0.003(2) 0.008(2) 0.001(2) C43 0.044(3) 0.040(3) 0.034(3) -0.004(3) 0.007(3) 0.002(3) C44 0.035(3) 0.050(4) 0.055(4) 0.004(3) 0.004(3) 0.006(3) C45 0.026(3) 0.021(3) 0.048(3) 0.003(2) 0.006(2) -0.001(2) C46 0.030(3) 0.029(3) 0.051(4) 0.004(2) 0.009(2) 0.001(2) C47 0.048(4) 0.038(3) 0.060(4) 0.002(3) 0.014(3) 0.009(3) C48 0.045(3) 0.048(4) 0.055(4) -0.002(3) 0.023(3) 0.000(3) C49 0.030(3) 0.022(2) 0.037(3) 0.000(2) 0.003(2) -0.001(2) C50 0.028(3) 0.039(3) 0.057(4) 0.014(3) 0.003(3) -0.005(2) C51 0.036(3) 0.030(3) 0.053(4) 0.004(3) 0.009(3) -0.005(2) C52 0.028(3) 0.058(4) 0.076(5) 0.023(4) 0.002(3) -0.011(3) C53 0.027(3) 0.033(3) 0.033(3) 0.003(2) 0.003(2) 0.004(2) C54 0.026(2) 0.035(3) 0.033(3) 0.001(2) 0.001(2) 0.006(2) C55 0.023(2) 0.037(3) 0.036(3) -0.002(2) 0.007(2) 0.000(2) C56 0.049(3) 0.052(4) 0.035(2) 0.000(4) -0.005(2) 0.000(5) C57 0.031(3) 0.036(3) 0.027(3) -0.001(2) 0.007(2) 0.000(2) C58 0.035(3) 0.033(3) 0.032(3) -0.006(2) 0.006(2) -0.001(2) C59 0.032(3) 0.043(3) 0.038(3) -0.007(3) 0.005(3) -0.007(3) C60 0.032(3) 0.067(5) 0.052(5) 0.002(4) -0.005(3) -0.012(3) C61 0.036(3) 0.040(3) 0.030(3) -0.008(2) 0.008(2) 0.005(3) C62 0.062(4) 0.034(3) 0.044(4) -0.009(3) 0.005(3) 0.006(3) C63 0.072(5) 0.044(4) 0.067(5) -0.017(3) 0.013(4) 0.016(4) C64 0.083(9) 0.087(9) 0.184(16) -0.012(10) 0.000(9) 0.034(7) C65 0.031(3) 0.032(3) 0.032(3) 0.004(2) 0.006(2) 0.004(2) C66 0.035(3) 0.041(3) 0.039(3) 0.004(2) 0.006(2) -0.003(2) C67 0.048(3) 0.035(3) 0.035(3) 0.008(2) 0.010(3) 0.002(3) C68 0.075(4) 0.070(6) 0.035(3) 0.015(4) 0.011(3) 0.015(5) C69 0.041(3) 0.051(4) 0.041(3) 0.008(3) 0.001(3) 0.002(3) C70 0.032(2) 0.046(3) 0.042(3) 0.019(4) 0.0044(19) -0.009(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 C1 1.993(5) . ? Pt1 C19 2.005(5) . ? Pt1 C28 2.007(5) . ? Pt1 C10 2.007(5) . ? Cl1 C70 1.734(7) . ? Cl2 C70 1.781(8) . ? Cl3 C70 1.760(5) . ? Cl4 C69 1.744(7) . ? Cl5 C69 1.742(7) . ? Cl6 C69 1.713(7) . ? F1 C9 1.310(9) . ? F2 C9 1.345(9) . ? F3 C9 1.332(9) . ? F4 C18 1.227(9) . ? F5 C18 1.256(9) . ? F6 C18 1.247(10) . ? F7B C27 1.315(8) . ? F8B C27 1.317(8) . ? F9B C27 1.305(9) . ? F10 C36 1.329(9) . ? F11 C36 1.277(9) . ? F12 C36 1.315(10) . ? N1 C49 1.511(6) . ? N1 C37 1.516(7) . ? N1 C45 1.521(7) . ? N1 C41 1.530(6) . ? N2 C53 1.513(7) . ? N2 C57 1.521(7) . ? N2 C61 1.527(7) . ? N2 C65 1.528(7) . ? C1 C2 1.215(7) . ? C2 C3 1.439(6) . ? C3 C4 1.390(8) . ? C3 C8 1.396(8) . ? C4 C5 1.360(9) . ? C4 H4 0.9300 . ? C5 C6 1.378(9) . ? C5 H5 0.9300 . ? C6 C7 1.384(8) . ? C6 C9 1.521(9) . ? C7 C8 1.372(8) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C10 C11 1.209(7) . ? C11 C12 1.430(7) . ? C12 C13 1.388(8) . ? C12 C17 1.396(8) . ? C13 C14 1.372(8) . ? C13 H13 0.9300 . ? C14 C15 1.392(8) . ? C14 H14 0.9300 . ? C15 C16 1.376(8) . ? C15 C18 1.507(8) . ? C16 C17 1.367(8) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C19 C20 1.208(7) . ? C20 C21 1.432(8) . ? C21 C26 1.390(8) . ? C21 C22 1.407(8) . ? C22 C23 1.379(7) . ? C22 H22 0.9300 . ? C23 C24 1.394(9) . ? C23 H23 0.9300 . ? C25 C24 1.380(8) . ? C25 C26 1.385(8) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C24 C27 1.499(8) . ? C28 C29 1.207(7) . ? C29 C30 1.433(7) . ? C30 C35 1.403(8) . ? C30 C31 1.402(8) . ? C31 C32 1.377(8) . ? C31 H31 0.9300 . ? C32 C33 1.365(9) . ? C32 H32 0.9300 . ? C33 C34 1.380(9) . ? C33 C36 1.515(8) . ? C34 C35 1.385(8) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C37 C38 1.544(7) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 C39 1.498(9) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.488(11) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.534(7) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.499(8) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.508(8) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 C46 1.517(8) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.522(8) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.528(9) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C50 1.503(7) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C51 1.517(8) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C51 C52 1.524(8) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.508(8) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 C55 1.526(7) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 C56 1.526(10) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 C58 1.515(7) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 C59 1.516(7) . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 C60 1.527(9) . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 C62 1.512(9) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C62 C63 1.521(9) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C63 C64 1.455(14) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C64 H64A 0.9600 . ? C64 H64B 0.9600 . ? C64 H64C 0.9600 . ? C65 C66 1.533(7) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 C67 1.515(8) . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C67 C68 1.490(9) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? C69 H69 0.9800 . ? C70 H70 0.9800 . ? 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 C1 Pt1 C19 178.2(5) . . ? C1 Pt1 C28 92.2(2) . . ? C19 Pt1 C28 89.1(2) . . ? C1 Pt1 C10 87.7(2) . . ? C19 Pt1 C10 91.0(2) . . ? C28 Pt1 C10 179.1(2) . . ? C49 N1 C37 107.7(4) . . ? C49 N1 C45 111.2(4) . . ? C37 N1 C45 110.2(4) . . ? C49 N1 C41 109.0(4) . . ? C37 N1 C41 111.7(4) . . ? C45 N1 C41 107.2(4) . . ? C53 N2 C57 109.1(4) . . ? C53 N2 C61 108.8(4) . . ? C57 N2 C61 110.9(4) . . ? C53 N2 C65 111.7(4) . . ? C57 N2 C65 108.1(4) . . ? C61 N2 C65 108.2(4) . . ? C2 C1 Pt1 175.7(8) . . ? C1 C2 C3 174.8(9) . . ? C4 C3 C8 116.8(5) . . ? C4 C3 C2 122.0(6) . . ? C8 C3 C2 121.2(6) . . ? C5 C4 C3 122.0(6) . . ? C5 C4 H4 119.0 . . ? C3 C4 H4 119.0 . . ? C4 C5 C6 120.1(6) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C7 120.0(5) . . ? C5 C6 C9 121.8(6) . . ? C7 C6 C9 118.2(6) . . ? C8 C7 C6 119.2(6) . . ? C8 C7 H7 120.4 . . ? C6 C7 H7 120.4 . . ? C7 C8 C3 122.0(5) . . ? C7 C8 H8 119.0 . . ? C3 C8 H8 119.0 . . ? F1 C9 F3 108.7(8) . . ? F1 C9 F2 106.3(7) . . ? F3 C9 F2 105.6(7) . . ? F1 C9 C6 113.5(6) . . ? F3 C9 C6 111.2(6) . . ? F2 C9 C6 111.2(6) . . ? C11 C10 Pt1 177.9(5) . . ? C10 C11 C12 178.4(6) . . ? C13 C12 C17 117.2(5) . . ? C13 C12 C11 122.2(5) . . ? C17 C12 C11 120.6(5) . . ? C14 C13 C12 121.4(5) . . ? C14 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? C13 C14 C15 120.5(5) . . ? C13 C14 H14 119.7 . . ? C15 C14 H14 119.7 . . ? C16 C15 C14 118.5(5) . . ? C16 C15 C18 119.9(5) . . ? C14 C15 C18 121.5(5) . . ? C17 C16 C15 120.8(6) . . ? C17 C16 H16 119.6 . . ? C15 C16 H16 119.6 . . ? C16 C17 C12 121.5(5) . . ? C16 C17 H17 119.2 . . ? C12 C17 H17 119.2 . . ? F4 C18 F6 107.8(10) . . ? F4 C18 F5 105.6(9) . . ? F6 C18 F5 99.4(9) . . ? F4 C18 C15 115.5(5) . . ? F6 C18 C15 114.3(7) . . ? F5 C18 C15 112.7(7) . . ? C20 C19 Pt1 176.6(6) . . ? C19 C20 C21 178.5(6) . . ? C26 C21 C22 117.2(5) . . ? C26 C21 C20 122.3(5) . . ? C22 C21 C20 120.5(5) . . ? C23 C22 C21 121.7(6) . . ? C23 C22 H22 119.2 . . ? C21 C22 H22 119.2 . . ? C22 C23 C24 119.4(5) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C24 C25 C26 119.7(5) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C25 C26 C21 121.8(5) . . ? C25 C26 H26 119.1 . . ? C21 C26 H26 119.1 . . ? C25 C24 C23 120.2(5) . . ? C25 C24 C27 120.8(5) . . ? C23 C24 C27 119.0(5) . . ? F9B C27 F7B 106.5(7) . . ? F9B C27 F8B 104.3(6) . . ? F7B C27 F8B 106.0(6) . . ? F9B C27 C24 113.2(6) . . ? F7B C27 C24 113.4(5) . . ? F8B C27 C24 112.6(6) . . ? C29 C28 Pt1 176.8(5) . . ? C28 C29 C30 176.7(6) . . ? C35 C30 C31 117.0(5) . . ? C35 C30 C29 122.5(5) . . ? C31 C30 C29 120.4(5) . . ? C32 C31 C30 121.5(6) . . ? C32 C31 H31 119.2 . . ? C30 C31 H31 119.2 . . ? C33 C32 C31 120.1(6) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C32 C33 C34 120.6(5) . . ? C32 C33 C36 120.0(6) . . ? C34 C33 C36 119.3(6) . . ? C33 C34 C35 119.6(6) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C34 C35 C30 121.2(5) . . ? C34 C35 H35 119.4 . . ? C30 C35 H35 119.4 . . ? F11 C36 F12 108.8(7) . . ? F11 C36 F10 106.6(7) . . ? F12 C36 F10 102.6(6) . . ? F11 C36 C33 113.4(5) . . ? F12 C36 C33 112.4(6) . . ? F10 C36 C33 112.3(6) . . ? N1 C37 C38 116.5(4) . . ? N1 C37 H37A 108.2 . . ? C38 C37 H37A 108.2 . . ? N1 C37 H37B 108.2 . . ? C38 C37 H37B 108.2 . . ? H37A C37 H37B 107.3 . . ? C39 C38 C37 110.6(5) . . ? C39 C38 H38A 109.5 . . ? C37 C38 H38A 109.5 . . ? C39 C38 H38B 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 108.1 . . ? C40 C39 C38 117.7(6) . . ? C40 C39 H39A 107.9 . . ? C38 C39 H39A 107.9 . . ? C40 C39 H39B 107.9 . . ? C38 C39 H39B 107.9 . . ? H39A C39 H39B 107.2 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N1 C41 C42 117.7(4) . . ? N1 C41 H41A 107.9 . . ? C42 C41 H41A 107.9 . . ? N1 C41 H41B 107.9 . . ? C42 C41 H41B 107.9 . . ? H41A C41 H41B 107.2 . . ? C43 C42 C41 109.2(5) . . ? C43 C42 H42A 109.8 . . ? C41 C42 H42A 109.8 . . ? C43 C42 H42B 109.8 . . ? C41 C42 H42B 109.8 . . ? H42A C42 H42B 108.3 . . ? C42 C43 C44 114.1(5) . . ? C42 C43 H43A 108.7 . . ? C44 C43 H43A 108.7 . . ? C42 C43 H43B 108.7 . . ? C44 C43 H43B 108.7 . . ? H43A C43 H43B 107.6 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 N1 114.4(5) . . ? C46 C45 H45A 108.7 . . ? N1 C45 H45A 108.7 . . ? C46 C45 H45B 108.7 . . ? N1 C45 H45B 108.7 . . ? H45A C45 H45B 107.6 . . ? C45 C46 C47 111.5(5) . . ? C45 C46 H46A 109.3 . . ? C47 C46 H46A 109.3 . . ? C45 C46 H46B 109.3 . . ? C47 C46 H46B 109.3 . . ? H46A C46 H46B 108.0 . . ? C46 C47 C48 112.2(6) . . ? C46 C47 H47A 109.2 . . ? C48 C47 H47A 109.2 . . ? C46 C47 H47B 109.2 . . ? C48 C47 H47B 109.2 . . ? H47A C47 H47B 107.9 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 N1 116.2(4) . . ? C50 C49 H49A 108.2 . . ? N1 C49 H49A 108.2 . . ? C50 C49 H49B 108.2 . . ? N1 C49 H49B 108.2 . . ? H49A C49 H49B 107.4 . . ? C49 C50 C51 111.1(5) . . ? C49 C50 H50A 109.4 . . ? C51 C50 H50A 109.4 . . ? C49 C50 H50B 109.4 . . ? C51 C50 H50B 109.4 . . ? H50A C50 H50B 108.0 . . ? C50 C51 C52 113.2(5) . . ? C50 C51 H51A 108.9 . . ? C52 C51 H51A 108.9 . . ? C50 C51 H51B 108.9 . . ? C52 C51 H51B 108.9 . . ? H51A C51 H51B 107.8 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 N2 117.2(5) . . ? C54 C53 H53A 108.0 . . ? N2 C53 H53A 108.0 . . ? C54 C53 H53B 108.0 . . ? N2 C53 H53B 108.0 . . ? H53A C53 H53B 107.2 . . ? C53 C54 C55 109.9(4) . . ? C53 C54 H54A 109.7 . . ? C55 C54 H54A 109.7 . . ? C53 C54 H54B 109.7 . . ? C55 C54 H54B 109.7 . . ? H54A C54 H54B 108.2 . . ? C56 C55 C54 111.6(5) . . ? C56 C55 H55A 109.3 . . ? C54 C55 H55A 109.3 . . ? C56 C55 H55B 109.3 . . ? C54 C55 H55B 109.3 . . ? H55A C55 H55B 108.0 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C58 C57 N2 115.9(4) . . ? C58 C57 H57A 108.3 . . ? N2 C57 H57A 108.3 . . ? C58 C57 H57B 108.3 . . ? N2 C57 H57B 108.3 . . ? H57A C57 H57B 107.4 . . ? C59 C58 C57 109.8(4) . . ? C59 C58 H58A 109.7 . . ? C57 C58 H58A 109.7 . . ? C59 C58 H58B 109.7 . . ? C57 C58 H58B 109.7 . . ? H58A C58 H58B 108.2 . . ? C58 C59 C60 111.5(5) . . ? C58 C59 H59A 109.3 . . ? C60 C59 H59A 109.3 . . ? C58 C59 H59B 109.3 . . ? C60 C59 H59B 109.3 . . ? H59A C59 H59B 108.0 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 N2 115.9(5) . . ? C62 C61 H61A 108.3 . . ? N2 C61 H61A 108.3 . . ? C62 C61 H61B 108.3 . . ? N2 C61 H61B 108.3 . . ? H61A C61 H61B 107.4 . . ? C61 C62 C63 110.0(6) . . ? C61 C62 H62A 109.7 . . ? C63 C62 H62A 109.7 . . ? C61 C62 H62B 109.7 . . ? C63 C62 H62B 109.7 . . ? H62A C62 H62B 108.2 . . ? C64 C63 C62 112.9(8) . . ? C64 C63 H63A 109.0 . . ? C62 C63 H63A 109.0 . . ? C64 C63 H63B 109.0 . . ? C62 C63 H63B 109.0 . . ? H63A C63 H63B 107.8 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? N2 C65 C66 116.5(4) . . ? N2 C65 H65A 108.2 . . ? C66 C65 H65A 108.2 . . ? N2 C65 H65B 108.2 . . ? C66 C65 H65B 108.2 . . ? H65A C65 H65B 107.3 . . ? C67 C66 C65 110.5(5) . . ? C67 C66 H66A 109.6 . . ? C65 C66 H66A 109.6 . . ? C67 C66 H66B 109.6 . . ? C65 C66 H66B 109.6 . . ? H66A C66 H66B 108.1 . . ? C68 C67 C66 113.2(6) . . ? C68 C67 H67A 108.9 . . ? C66 C67 H67A 108.9 . . ? C68 C67 H67B 108.9 . . ? C66 C67 H67B 108.9 . . ? H67A C67 H67B 107.8 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? Cl6 C69 Cl5 110.8(4) . . ? Cl6 C69 Cl4 110.7(4) . . ? Cl5 C69 Cl4 110.2(4) . . ? Cl6 C69 H69 108.4 . . ? Cl5 C69 H69 108.4 . . ? Cl4 C69 H69 108.4 . . ? Cl1 C70 Cl3 110.7(4) . . ? Cl1 C70 Cl2 110.6(3) . . ? Cl3 C70 Cl2 108.8(3) . . ? Cl1 C70 H70 108.9 . . ? Cl3 C70 H70 108.9 . . ? Cl2 C70 H70 108.9 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.062 _refine_diff_density_min -1.443 _refine_diff_density_rms 0.093 #===END data_6.H2O _database_code_CSD 215703 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H90 N6 O Pt' _chemical_formula_weight 1202.62 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' Pt Pt -1.7033 8.3905 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/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 10.9200(3) _cell_length_b 19.2720(5) _cell_length_c 15.7510(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.7500(10) _cell_angle_gamma 90.00 _cell_volume 3313.26(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 10 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description cube _exptl_crystal_colour yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.203 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 2.160 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _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 5614 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1045 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 24.71 _reflns_number_total 5614 _reflns_number_gt 3508 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+5.7985P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5614 _refine_ls_number_parameters 353 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1454 _refine_ls_R_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.1518 _refine_ls_wR_factor_gt 0.1241 _refine_ls_goodness_of_fit_ref 1.195 _refine_ls_restrained_S_all 1.195 _refine_ls_shift/su_max 0.061 _refine_ls_shift/su_mean 0.003 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 0.0000 0.0000 0.05813(19) Uani 1 2 d S . . N1 N 1.4333(10) 0.1009(6) 0.5527(6) 0.113(3) Uani 1 1 d . . . N2 N 0.2097(10) 0.2414(6) 0.0822(11) 0.176(6) Uani 1 1 d . . . N3 N 0.1520(9) 0.4081(5) 0.2439(6) 0.095(3) Uani 1 1 d . . . C1 C 1.0850(8) 0.0319(5) 0.1088(6) 0.063(2) Uani 1 1 d . . . C2 C 1.1365(8) 0.0480(5) 0.1720(6) 0.070(2) Uani 1 1 d . . . C3 C 1.2001(8) 0.0617(5) 0.2523(6) 0.070(2) Uani 1 1 d . . . C4 C 1.1676(9) 0.1159(5) 0.3053(6) 0.078(3) Uani 1 1 d . . . H4 H 1.1058 0.1464 0.2878 0.094 Uiso 1 1 calc R . . C5 C 1.2254(10) 0.1251(6) 0.3833(6) 0.087(3) Uani 1 1 d . . . H5 H 1.1994 0.1600 0.4193 0.104 Uiso 1 1 calc R . . C6 C 1.3203(9) 0.0836(6) 0.4079(6) 0.075(3) Uani 1 1 d . . . C7 C 1.3846(10) 0.0940(6) 0.4894(7) 0.089(3) Uani 1 1 d . . . C8 C 1.3584(10) 0.0305(6) 0.3542(7) 0.089(3) Uani 1 1 d . . . H8 H 1.4246 0.0025 0.3701 0.107 Uiso 1 1 calc R . . C9 C 1.2974(10) 0.0201(5) 0.2781(7) 0.086(3) Uani 1 1 d . . . H9 H 1.3220 -0.0157 0.2430 0.103 Uiso 1 1 calc R . . C10 C 0.8431(8) 0.0441(5) 0.0323(5) 0.067(2) Uani 1 1 d . . . C11 C 0.7474(9) 0.0729(5) 0.0482(6) 0.075(3) Uani 1 1 d . . . C12 C 0.6348(8) 0.1084(5) 0.0623(6) 0.070(2) Uani 1 1 d . . . C13 C 0.6300(9) 0.1802(5) 0.0669(7) 0.087(3) Uani 1 1 d . . . H13 H 0.7018 0.2059 0.0637 0.105 Uiso 1 1 calc R . . C14 C 0.5205(10) 0.2136(6) 0.0760(7) 0.096(4) Uani 1 1 d . . . H14 H 0.5189 0.2617 0.0810 0.115 Uiso 1 1 calc R . . C15 C 0.4143(9) 0.1772(6) 0.0777(7) 0.082(3) Uani 1 1 d . . . C16 C 0.2976(11) 0.2125(7) 0.0809(9) 0.113(4) Uani 1 1 d . . . C17 C 0.4160(9) 0.1053(6) 0.0770(6) 0.084(3) Uani 1 1 d . . . H17 H 0.3438 0.0802 0.0817 0.101 Uiso 1 1 calc R . . C18 C 0.5265(9) 0.0716(5) 0.0691(6) 0.076(3) Uani 1 1 d . . . H18 H 0.5284 0.0234 0.0684 0.091 Uiso 1 1 calc R . . C19 C 0.2716(12) 0.3707(7) 0.2503(7) 0.108(4) Uani 1 1 d . . . H19A H 0.3218 0.3854 0.2039 0.130 Uiso 1 1 calc R . . H19B H 0.2565 0.3214 0.2437 0.130 Uiso 1 1 calc R . . C20 C 0.3416(18) 0.3824(10) 0.3324(9) 0.177(8) Uani 1 1 d . . . H20A H 0.3019 0.3587 0.3784 0.212 Uiso 1 1 calc R . . H20B H 0.3450 0.4316 0.3455 0.212 Uiso 1 1 calc R . . C21 C 0.480(3) 0.3518(11) 0.3210(18) 0.252(17) Uani 1 1 d . . . H21A H 0.5109 0.3622 0.2654 0.302 Uiso 1 1 calc R . . H21B H 0.5369 0.3692 0.3645 0.302 Uiso 1 1 calc R . . C22 C 0.4591(19) 0.2873(16) 0.3300(15) 0.245(12) Uani 1 1 d . . . H22A H 0.3751 0.2806 0.3443 0.368 Uiso 1 1 calc R . . H22B H 0.5117 0.2691 0.3746 0.368 Uiso 1 1 calc R . . H22C H 0.4747 0.2635 0.2779 0.368 Uiso 1 1 calc R . . C23 C 0.0675(12) 0.3882(6) 0.3157(7) 0.110(4) Uani 1 1 d . . . H23A H -0.0101 0.4122 0.3076 0.132 Uiso 1 1 calc R . . H23B H 0.1041 0.4035 0.3694 0.132 Uiso 1 1 calc R . . C24 C 0.0434(16) 0.3093(8) 0.3200(9) 0.147(6) Uani 1 1 d . . . H24A H 0.1196 0.2848 0.3319 0.177 Uiso 1 1 calc R . . H24B H 0.0097 0.2930 0.2659 0.177 Uiso 1 1 calc R . . C25 C -0.049(2) 0.2946(10) 0.3918(13) 0.180(8) Uani 1 1 d . . . H25A H -0.0514 0.2453 0.4041 0.216 Uiso 1 1 calc R . . H25B H -0.0238 0.3189 0.4433 0.216 Uiso 1 1 calc R . . C26 C -0.171(2) 0.3187(12) 0.3622(13) 0.207(10) Uani 1 1 d . . . H26A H -0.1769 0.3154 0.3014 0.310 Uiso 1 1 calc R . . H26B H -0.1816 0.3661 0.3791 0.310 Uiso 1 1 calc R . . H26C H -0.2325 0.2904 0.3868 0.310 Uiso 1 1 calc R . . C27 C 0.0932(12) 0.3900(7) 0.1584(7) 0.114(4) Uani 1 1 d . . . H27A H 0.0817 0.3402 0.1556 0.137 Uiso 1 1 calc R . . H27B H 0.1490 0.4028 0.1143 0.137 Uiso 1 1 calc R . . C28 C -0.0307(15) 0.4254(10) 0.1396(10) 0.173(7) Uani 1 1 d . . . H28A H -0.0877 0.4147 0.1838 0.207 Uiso 1 1 calc R . . H28B H -0.0206 0.4754 0.1369 0.207 Uiso 1 1 calc R . . C29 C -0.076(3) 0.399(2) 0.058(2) 0.27(2) Uani 1 1 d . . . H29A H -0.0774 0.4369 0.0178 0.327 Uiso 1 1 calc R . . H29B H -0.0170 0.3653 0.0382 0.327 Uiso 1 1 calc R . . C30 C -0.177(5) 0.371(3) 0.053(3) 0.41(3) Uani 1 1 d . . . H30A H -0.2372 0.4045 0.0347 0.610 Uiso 1 1 calc R . . H30B H -0.1972 0.3530 0.1075 0.610 Uiso 1 1 calc R . . H30C H -0.1751 0.3337 0.0125 0.610 Uiso 1 1 calc R . . C31 C 0.1677(14) 0.4846(6) 0.2535(8) 0.114(4) Uani 1 1 d . . . H31A H 0.1966 0.4941 0.3112 0.137 Uiso 1 1 calc R . . H31B H 0.0881 0.5064 0.2458 0.137 Uiso 1 1 calc R . . C32 C 0.2552(15) 0.5181(8) 0.1928(10) 0.130(5) Uani 1 1 d . . . H32A H 0.2326 0.5063 0.1346 0.156 Uiso 1 1 calc R . . H32B H 0.3383 0.5023 0.2047 0.156 Uiso 1 1 calc R . . C33 C 0.246(2) 0.6010(12) 0.2072(11) 0.204(11) Uani 1 1 d . . . H33A H 0.1706 0.6190 0.1809 0.245 Uiso 1 1 calc R . . H33B H 0.2460 0.6119 0.2674 0.245 Uiso 1 1 calc R . . C34 C 0.346(2) 0.6292(13) 0.1701(19) 0.282(13) Uani 1 1 d . . . H34A H 0.3391 0.6227 0.1097 0.422 Uiso 1 1 calc R . . H34B H 0.4188 0.6066 0.1918 0.422 Uiso 1 1 calc R . . H34C H 0.3503 0.6779 0.1827 0.422 Uiso 1 1 calc R . . O1 O -0.0482(10) 0.1936(6) 0.1403(8) 0.067(3) Uani 0.50 1 d P . . 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 0.0497(3) 0.0645(3) 0.0602(3) 0.0055(4) 0.00154(18) 0.0071(4) N1 0.113(8) 0.144(9) 0.082(6) -0.007(6) -0.023(6) 0.002(7) N2 0.072(7) 0.134(10) 0.324(19) -0.064(11) 0.012(9) 0.033(7) N3 0.117(8) 0.090(7) 0.078(6) -0.022(5) 0.015(6) 0.025(6) C1 0.059(6) 0.071(5) 0.059(5) -0.001(5) -0.007(5) 0.000(5) C2 0.056(6) 0.081(7) 0.070(6) 0.010(5) -0.005(5) -0.002(5) C3 0.055(6) 0.081(7) 0.073(6) -0.002(5) 0.000(5) -0.008(5) C4 0.073(7) 0.074(7) 0.087(7) -0.008(6) -0.014(5) 0.012(5) C5 0.086(8) 0.091(8) 0.083(7) -0.028(6) -0.016(6) 0.007(6) C6 0.072(7) 0.083(7) 0.070(6) 0.005(6) -0.004(5) -0.010(6) C7 0.086(8) 0.101(9) 0.078(7) 0.002(6) -0.009(6) -0.012(6) C8 0.074(7) 0.105(8) 0.087(8) -0.003(6) -0.014(6) 0.012(6) C9 0.081(7) 0.088(9) 0.087(7) -0.017(5) -0.006(6) 0.018(6) C10 0.060(6) 0.089(7) 0.051(5) -0.009(5) 0.000(4) -0.005(5) C11 0.058(6) 0.085(7) 0.084(7) -0.013(6) 0.001(5) 0.008(5) C12 0.058(6) 0.083(7) 0.068(6) -0.009(5) -0.002(5) 0.011(5) C13 0.054(6) 0.074(7) 0.133(9) -0.010(7) -0.001(6) 0.003(5) C14 0.072(7) 0.070(7) 0.146(11) -0.022(7) -0.005(7) 0.009(6) C15 0.068(7) 0.077(7) 0.102(8) -0.014(6) 0.005(6) 0.015(6) C16 0.067(7) 0.106(9) 0.167(12) -0.031(9) 0.013(8) 0.021(7) C17 0.053(6) 0.106(9) 0.095(7) -0.012(6) 0.007(5) -0.001(6) C18 0.063(6) 0.070(6) 0.094(7) -0.012(6) -0.001(5) 0.005(5) C19 0.124(11) 0.114(10) 0.086(8) -0.015(7) -0.002(7) 0.023(8) C20 0.206(19) 0.206(19) 0.114(11) -0.023(11) -0.068(12) 0.054(16) C21 0.33(4) 0.16(2) 0.25(3) 0.038(19) -0.18(3) -0.06(2) C22 0.132(17) 0.40(4) 0.20(2) 0.00(3) -0.052(15) 0.02(2) C23 0.148(12) 0.087(9) 0.097(9) -0.012(7) 0.032(8) 0.007(8) C24 0.187(16) 0.138(14) 0.119(11) -0.009(10) 0.035(11) 0.009(12) C25 0.21(2) 0.148(16) 0.181(18) -0.026(13) 0.056(19) -0.041(17) C26 0.21(2) 0.22(2) 0.19(2) -0.037(17) 0.079(19) -0.07(2) C27 0.126(11) 0.127(11) 0.089(8) -0.030(7) 0.005(8) 0.025(9) C28 0.139(14) 0.25(2) 0.123(12) -0.049(13) -0.033(10) 0.076(14) C29 0.18(3) 0.44(6) 0.19(2) -0.04(3) -0.07(2) 0.14(3) C30 0.57(9) 0.42(5) 0.23(3) -0.16(3) 0.08(5) -0.06(7) C31 0.148(12) 0.104(12) 0.090(8) -0.018(7) 0.024(8) 0.010(8) C32 0.133(12) 0.124(14) 0.135(12) 0.011(9) 0.032(10) 0.012(9) C33 0.23(2) 0.25(3) 0.136(14) 0.055(15) 0.025(14) -0.12(2) C34 0.22(3) 0.21(3) 0.41(4) 0.01(3) 0.02(3) 0.06(2) O1 0.062(8) 0.047(7) 0.090(8) -0.012(6) -0.008(6) 0.017(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C10 1.992(10) . ? Pt1 C10 1.992(10) 3_755 ? Pt1 C1 2.019(9) . ? Pt1 C1 2.019(9) 3_755 ? N1 C7 1.123(12) . ? N2 C16 1.110(13) . ? N3 C31 1.490(12) . ? N3 C19 1.493(14) . ? N3 C27 1.515(13) . ? N3 C23 1.531(13) . ? C1 C2 1.170(11) . ? C2 C3 1.448(12) . ? C3 C9 1.382(12) . ? C3 C4 1.391(12) . ? C4 C5 1.375(12) . ? C4 H4 0.9300 . ? C5 C6 1.356(13) . ? C5 H5 0.9300 . ? C6 C8 1.399(13) . ? C6 C7 1.459(14) . ? C8 C9 1.367(14) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C10 C11 1.217(11) . ? C11 C12 1.431(12) . ? C12 C13 1.386(12) . ? C12 C18 1.386(12) . ? C13 C14 1.370(13) . ? C13 H13 0.9300 . ? C14 C15 1.357(13) . ? C14 H14 0.9300 . ? C15 C17 1.385(13) . ? C15 C16 1.446(14) . ? C17 C18 1.380(12) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.498(16) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.64(3) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.27(3) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C24 1.546(16) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.57(2) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.47(2) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.536(16) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.46(3) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.22(5) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.517(18) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.62(2) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.37(3) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? 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 C10 Pt1 C10 180.0(7) . 3_755 ? C10 Pt1 C1 91.7(3) . . ? C10 Pt1 C1 88.3(3) 3_755 . ? C10 Pt1 C1 88.3(3) . 3_755 ? C10 Pt1 C1 91.7(3) 3_755 3_755 ? C1 Pt1 C1 180.0(6) . 3_755 ? C31 N3 C19 111.9(11) . . ? C31 N3 C27 111.3(10) . . ? C19 N3 C27 107.2(8) . . ? C31 N3 C23 104.0(8) . . ? C19 N3 C23 112.0(9) . . ? C27 N3 C23 110.5(10) . . ? C2 C1 Pt1 177.4(9) . . ? C1 C2 C3 175.2(11) . . ? C9 C3 C4 117.8(9) . . ? C9 C3 C2 119.7(9) . . ? C4 C3 C2 122.5(9) . . ? C5 C4 C3 121.0(9) . . ? C5 C4 H4 119.5 . . ? C3 C4 H4 119.5 . . ? C6 C5 C4 120.3(10) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C5 C6 C8 119.8(9) . . ? C5 C6 C7 120.9(10) . . ? C8 C6 C7 119.3(10) . . ? N1 C7 C6 178.6(13) . . ? C9 C8 C6 119.4(10) . . ? C9 C8 H8 120.3 . . ? C6 C8 H8 120.3 . . ? C8 C9 C3 121.5(10) . . ? C8 C9 H9 119.2 . . ? C3 C9 H9 119.2 . . ? C11 C10 Pt1 176.6(9) . . ? C10 C11 C12 176.9(11) . . ? C13 C12 C18 118.2(9) . . ? C13 C12 C11 121.3(9) . . ? C18 C12 C11 120.5(9) . . ? C14 C13 C12 120.7(10) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C15 C14 C13 120.5(10) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C17 120.4(10) . . ? C14 C15 C16 120.8(10) . . ? C17 C15 C16 118.8(11) . . ? N2 C16 C15 177.7(17) . . ? C18 C17 C15 118.9(10) . . ? C18 C17 H17 120.5 . . ? C15 C17 H17 120.5 . . ? C17 C18 C12 121.1(10) . . ? C17 C18 H18 119.4 . . ? C12 C18 H18 119.4 . . ? N3 C19 C20 114.1(11) . . ? N3 C19 H19A 108.7 . . ? C20 C19 H19A 108.7 . . ? N3 C19 H19B 108.7 . . ? C20 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C19 C20 C21 107.4(15) . . ? C19 C20 H20A 110.2 . . ? C21 C20 H20A 110.2 . . ? C19 C20 H20B 110.2 . . ? C21 C20 H20B 110.2 . . ? H20A C20 H20B 108.5 . . ? C22 C21 C20 100(3) . . ? C22 C21 H21A 111.8 . . ? C20 C21 H21A 111.8 . . ? C22 C21 H21B 111.8 . . ? C20 C21 H21B 111.8 . . ? H21A C21 H21B 109.5 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C23 C24 112.7(10) . . ? N3 C23 H23A 109.1 . . ? C24 C23 H23A 109.1 . . ? N3 C23 H23B 109.1 . . ? C24 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C23 C24 C25 108.9(12) . . ? C23 C24 H24A 109.9 . . ? C25 C24 H24A 109.9 . . ? C23 C24 H24B 109.9 . . ? C25 C24 H24B 109.9 . . ? H24A C24 H24B 108.3 . . ? C26 C25 C24 108.0(18) . . ? C26 C25 H25A 110.1 . . ? C24 C25 H25A 110.1 . . ? C26 C25 H25B 110.1 . . ? C24 C25 H25B 110.1 . . ? H25A C25 H25B 108.4 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N3 C27 C28 114.6(10) . . ? N3 C27 H27A 108.6 . . ? C28 C27 H27A 108.6 . . ? N3 C27 H27B 108.6 . . ? C28 C27 H27B 108.6 . . ? H27A C27 H27B 107.6 . . ? C29 C28 C27 106.7(16) . . ? C29 C28 H28A 110.4 . . ? C27 C28 H28A 110.4 . . ? C29 C28 H28B 110.3 . . ? C27 C28 H28B 110.4 . . ? H28A C28 H28B 108.6 . . ? C30 C29 C28 119(4) . . ? C30 C29 H29A 107.6 . . ? C28 C29 H29A 107.5 . . ? C30 C29 H29B 107.3 . . ? C28 C29 H29B 107.4 . . ? H29A C29 H29B 107.0 . . ? C29 C30 H30A 109.3 . . ? C29 C30 H30B 109.6 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N3 C31 C32 115.4(11) . . ? N3 C31 H31A 108.4 . . ? C32 C31 H31A 108.4 . . ? N3 C31 H31B 108.4 . . ? C32 C31 H31B 108.4 . . ? H31A C31 H31B 107.5 . . ? C31 C32 C33 106.7(12) . . ? C31 C32 H32A 110.4 . . ? C33 C32 H32A 110.4 . . ? C31 C32 H32B 110.4 . . ? C33 C32 H32B 110.4 . . ? H32A C32 H32B 108.6 . . ? C34 C33 C32 106(2) . . ? C34 C33 H33A 110.5 . . ? C32 C33 H33A 110.6 . . ? C34 C33 H33B 110.6 . . ? C32 C33 H33B 110.5 . . ? H33A C33 H33B 108.7 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.094 _refine_diff_density_min -0.609 _refine_diff_density_rms 0.092 #===END data_9b.HCCC5H4N-4.2H2O _database_code_CSD 215704 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C67 H97 Cl0 N7 O2 Pt' _chemical_formula_weight 1227.60 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' Cl Cl 0.1484 0.1585 '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' 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 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.5652(2) _cell_length_b 17.1763(3) _cell_length_c 14.2647(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.2200(10) _cell_angle_gamma 90.00 _cell_volume 3207.10(10) _cell_formula_units_Z 2 _cell_measurement_temperature 173(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.125 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.269 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1280 _exptl_absorpt_coefficient_mu 2.235 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.717 _exptl_absorpt_correction_T_max 0.753 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(1) _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 ? _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 25461 _diffrn_reflns_av_R_equivalents 0.0385 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 27.88 _reflns_number_total 14115 _reflns_number_gt 12011 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+4.9231P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.004(6) _refine_ls_number_reflns 14115 _refine_ls_number_parameters 710 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.0830 _refine_ls_wR_factor_gt 0.0774 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _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 0.876429(12) 0.19546(2) 0.606352(12) 0.02760(5) Uani 1 1 d . . . N1 N 0.5115(4) -0.0549(3) 0.2539(4) 0.0486(13) Uani 1 1 d . . . N2 N 1.2254(4) -0.0640(4) 0.9618(5) 0.0632(17) Uani 1 1 d . . . N3 N 1.1090(4) 0.5236(4) 0.9316(4) 0.0593(16) Uani 1 1 d . . . N4 N 0.5858(4) 0.5123(3) 0.2955(4) 0.0568(15) Uani 1 1 d . . . N5 N 0.6963(3) 0.1379(3) 0.8208(3) 0.0349(10) Uani 1 1 d . . . N6 N 1.1010(4) 0.0797(3) 0.4482(4) 0.0433(12) Uani 1 1 d . . . N7 N 0.3839(4) 0.3718(4) 0.9726(4) 0.0638(17) Uani 1 1 d . . . C1 C 0.7892(7) 0.1147(6) 0.5158(7) 0.033(2) Uani 1 1 d . . . C2 C 0.7313(6) 0.0746(5) 0.4654(7) 0.0372(19) Uani 1 1 d . . . C3 C 0.6592(5) 0.0284(4) 0.3941(5) 0.0367(14) Uani 1 1 d . . . C4 C 0.5597(5) 0.0191(4) 0.4014(5) 0.0532(18) Uani 1 1 d . . . H4 H 0.5403 0.0403 0.4539 0.064 Uiso 1 1 calc R . . C5 C 0.4896(5) -0.0218(5) 0.3308(6) 0.062(2) Uani 1 1 d . . . H5 H 0.4233 -0.0265 0.3371 0.074 Uiso 1 1 calc R . . C6 C 0.6809(6) -0.0065(5) 0.3148(7) 0.046(2) Uani 1 1 d . . . H6 H 0.7465 -0.0029 0.3064 0.055 Uiso 1 1 calc R . . C7 C 0.6066(5) -0.0466(4) 0.2476(5) 0.0474(16) Uani 1 1 d . . . H7 H 0.6243 -0.0691 0.1950 0.057 Uiso 1 1 calc R . . C8 C 0.9627(7) 0.1134(5) 0.6938(7) 0.030(2) Uani 1 1 d . . . C9 C 1.0184(5) 0.0709(5) 0.7477(6) 0.0348(17) Uani 1 1 d . . . C10 C 1.0874(5) 0.0247(4) 0.8181(4) 0.0359(13) Uani 1 1 d . . . C11 C 1.1641(5) 0.0600(4) 0.8903(4) 0.0456(15) Uani 1 1 d . . . H11 H 1.1709 0.1139 0.8921 0.055 Uiso 1 1 calc R . . C12 C 1.2303(5) 0.0142(5) 0.9597(5) 0.0604(19) Uani 1 1 d . . . H12 H 1.2806 0.0390 1.0072 0.072 Uiso 1 1 calc R . . C13 C 1.0853(6) -0.0561(4) 0.8200(5) 0.0469(17) Uani 1 1 d . . . H13 H 1.0383 -0.0835 0.7721 0.056 Uiso 1 1 calc R . . C14 C 1.1548(9) -0.0963(7) 0.8946(9) 0.063(3) Uani 1 1 d . . . H14 H 1.1494 -0.1502 0.8957 0.076 Uiso 1 1 calc R . . C15 C 0.9505(7) 0.2771(6) 0.6935(7) 0.033(2) Uani 1 1 d . . . C16 C 0.9872(5) 0.3319(5) 0.7478(6) 0.0324(16) Uani 1 1 d . . . C17 C 1.0287(5) 0.3958(3) 0.8106(4) 0.0346(13) Uani 1 1 d . . . C18 C 0.9694(5) 0.4386(4) 0.8575(5) 0.0523(17) Uani 1 1 d . . . H18 H 0.9011 0.4259 0.8495 0.063 Uiso 1 1 calc R . . C19 C 1.0126(5) 0.5003(4) 0.9165(5) 0.060(2) Uani 1 1 d . . . H19 H 0.9712 0.5275 0.9478 0.072 Uiso 1 1 calc R . . C20 C 1.1301(5) 0.4190(4) 0.8271(5) 0.0433(16) Uani 1 1 d . . . H20 H 1.1740 0.3919 0.7986 0.052 Uiso 1 1 calc R . . C21 C 1.1649(8) 0.4813(6) 0.8850(7) 0.049(2) Uani 1 1 d . . . H21 H 1.2327 0.4958 0.8931 0.059 Uiso 1 1 calc R . . C22 C 0.7992(7) 0.2768(6) 0.5230(7) 0.032(2) Uani 1 1 d . . . C23 C 0.7525(6) 0.3298(5) 0.4683(7) 0.0349(18) Uani 1 1 d . . . C24 C 0.6962(5) 0.3907(4) 0.4107(5) 0.0352(14) Uani 1 1 d . . . C25 C 0.7111(7) 0.4107(5) 0.3203(7) 0.049(2) Uani 1 1 d . . . H25 H 0.7583 0.3838 0.2957 0.059 Uiso 1 1 calc R . . C26 C 0.6557(6) 0.4701(4) 0.2687(5) 0.0559(19) Uani 1 1 d . . . H26 H 0.6680 0.4821 0.2092 0.067 Uiso 1 1 calc R . . C27 C 0.6235(5) 0.4340(4) 0.4404(5) 0.0512(17) Uani 1 1 d . . . H27 H 0.6097 0.4235 0.4997 0.061 Uiso 1 1 calc R . . C28 C 0.5716(5) 0.4926(4) 0.3815(6) 0.0587(19) Uani 1 1 d . . . H28 H 0.5232 0.5205 0.4034 0.070 Uiso 1 1 calc R . . C29 C 0.7288(6) 0.0682(4) 0.7704(5) 0.0602(19) Uani 1 1 d . . . H29A H 0.6730 0.0552 0.7146 0.072 Uiso 1 1 calc R . . H29B H 0.7861 0.0840 0.7461 0.072 Uiso 1 1 calc R . . C30 C 0.7584(7) -0.0035(5) 0.8283(7) 0.085(3) Uani 1 1 d . . . H30A H 0.7016 -0.0207 0.8525 0.102 Uiso 1 1 calc R . . H30B H 0.8153 0.0080 0.8838 0.102 Uiso 1 1 calc R . . C31 C 0.7892(6) -0.0695(5) 0.7684(7) 0.074(2) Uani 1 1 d . . . H31A H 0.8421 -0.0508 0.7396 0.089 Uiso 1 1 calc R . . H31B H 0.8171 -0.1125 0.8112 0.089 Uiso 1 1 calc R . . C32 C 0.7030(7) -0.0971(6) 0.6918(8) 0.097(3) Uani 1 1 d . . . H32A H 0.6469 -0.1091 0.7188 0.146 Uiso 1 1 calc R . . H32B H 0.7225 -0.1431 0.6628 0.146 Uiso 1 1 calc R . . H32C H 0.6826 -0.0574 0.6431 0.146 Uiso 1 1 calc R . . C33 C 0.6070(5) 0.1144(5) 0.8586(6) 0.0617(19) Uani 1 1 d . . . H33A H 0.5600 0.0855 0.8075 0.074 Uiso 1 1 calc R . . H33B H 0.6322 0.0785 0.9120 0.074 Uiso 1 1 calc R . . C34 C 0.5478(6) 0.1746(5) 0.8925(6) 0.075(3) Uani 1 1 d . . . H34A H 0.5120 0.2059 0.8375 0.090 Uiso 1 1 calc R . . H34B H 0.5944 0.2085 0.9377 0.090 Uiso 1 1 calc R . . C35 C 0.4687(5) 0.1406(5) 0.9432(6) 0.064(2) Uani 1 1 d . . . H35A H 0.4264 0.1826 0.9562 0.077 Uiso 1 1 calc R . . H35B H 0.4246 0.1044 0.8992 0.077 Uiso 1 1 calc R . . C36 C 0.5171(6) 0.0995(6) 1.0364(6) 0.077(2) Uani 1 1 d . . . H36A H 0.5481 0.0521 1.0227 0.116 Uiso 1 1 calc R . . H36B H 0.4659 0.0877 1.0696 0.116 Uiso 1 1 calc R . . H36C H 0.5683 0.1324 1.0766 0.116 Uiso 1 1 calc R . . C37 C 0.6704(4) 0.2024(7) 0.7473(4) 0.0441(15) Uani 1 1 d . . . H37A H 0.6587 0.2493 0.7808 0.053 Uiso 1 1 calc R . . H37B H 0.7299 0.2118 0.7232 0.053 Uiso 1 1 calc R . . C38 C 0.5813(4) 0.1912(8) 0.6622(4) 0.0505(14) Uani 1 1 d . . . H38A H 0.5977 0.1516 0.6203 0.061 Uiso 1 1 calc R . . H38B H 0.5239 0.1726 0.6846 0.061 Uiso 1 1 calc R . . C39 C 0.5505(5) 0.2633(5) 0.6049(6) 0.070(2) Uani 1 1 d . . . H39A H 0.6096 0.2829 0.5861 0.083 Uiso 1 1 calc R . . H39B H 0.5323 0.3019 0.6470 0.083 Uiso 1 1 calc R . . C40 C 0.4635(6) 0.2567(6) 0.5148(6) 0.083(3) Uani 1 1 d . . . H40A H 0.4817 0.2211 0.4702 0.124 Uiso 1 1 calc R . . H40B H 0.4494 0.3070 0.4848 0.124 Uiso 1 1 calc R . . H40C H 0.4039 0.2379 0.5318 0.124 Uiso 1 1 calc R . . C41 C 0.7797(5) 0.1652(4) 0.9083(5) 0.063(2) Uani 1 1 d . . . H41A H 0.7545 0.2117 0.9329 0.075 Uiso 1 1 calc R . . H41B H 0.7868 0.1256 0.9581 0.075 Uiso 1 1 calc R . . C42 C 0.8785(5) 0.1822(9) 0.9001(5) 0.073(3) Uani 1 1 d . . . H42A H 0.8718 0.2137 0.8423 0.088 Uiso 1 1 calc R . . H42B H 0.9105 0.1336 0.8897 0.088 Uiso 1 1 calc R . . C43 C 0.9483(6) 0.2227(4) 0.9816(6) 0.073(2) Uani 1 1 d . . . H43A H 0.9181 0.2734 0.9851 0.088 Uiso 1 1 calc R . . H43B H 0.9443 0.1948 1.0396 0.088 Uiso 1 1 calc R . . C44 C 1.0534(6) 0.2365(6) 0.9921(7) 0.097(3) Uani 1 1 d . . . H44A H 1.0906 0.1887 1.0089 0.145 Uiso 1 1 calc R . . H44B H 1.0779 0.2741 1.0426 0.145 Uiso 1 1 calc R . . H44C H 1.0630 0.2559 0.9320 0.145 Uiso 1 1 calc R . . C45 C 1.0642(5) -0.0046(4) 0.4404(5) 0.0422(15) Uani 1 1 d . . . H45A H 1.0284 -0.0149 0.3732 0.051 Uiso 1 1 calc R . . H45B H 1.1235 -0.0384 0.4570 0.051 Uiso 1 1 calc R . . C46 C 0.9953(6) -0.0262(4) 0.5028(6) 0.0530(19) Uani 1 1 d . . . H46A H 0.9422 0.0130 0.4950 0.064 Uiso 1 1 calc R . . H46B H 1.0346 -0.0254 0.5703 0.064 Uiso 1 1 calc R . . C47 C 0.9456(6) -0.1048(4) 0.4808(6) 0.065(2) Uani 1 1 d . . . H47A H 0.9070 -0.1062 0.4131 0.078 Uiso 1 1 calc R . . H47B H 0.9984 -0.1443 0.4901 0.078 Uiso 1 1 calc R . . C48 C 0.8764(6) -0.1238(5) 0.5425(6) 0.066(2) Uani 1 1 d . . . H48A H 0.9159 -0.1312 0.6083 0.099 Uiso 1 1 calc R . . H48B H 0.8395 -0.1707 0.5192 0.099 Uiso 1 1 calc R . . H48C H 0.8290 -0.0818 0.5398 0.099 Uiso 1 1 calc R . . C49 C 1.1756(5) 0.0828(4) 0.3842(5) 0.0581(18) Uani 1 1 d . . . H49A H 1.2381 0.0569 0.4190 0.070 Uiso 1 1 calc R . . H49B H 1.1465 0.0523 0.3263 0.070 Uiso 1 1 calc R . . C50 C 1.2031(6) 0.1587(4) 0.3535(6) 0.068(2) Uani 1 1 d . . . H50A H 1.2240 0.1928 0.4094 0.082 Uiso 1 1 calc R . . H50B H 1.1442 0.1818 0.3082 0.082 Uiso 1 1 calc R . . C51 C 1.2930(6) 0.1500(5) 0.3033(6) 0.070(2) Uani 1 1 d . . . H51A H 1.3169 0.2015 0.2921 0.084 Uiso 1 1 calc R . . H51B H 1.3492 0.1231 0.3475 0.084 Uiso 1 1 calc R . . C52 C 1.2652(6) 0.1072(5) 0.2095(6) 0.074(2) Uani 1 1 d . . . H52A H 1.2442 0.0553 0.2201 0.111 Uiso 1 1 calc R . . H52B H 1.3233 0.1050 0.1830 0.111 Uiso 1 1 calc R . . H52C H 1.2101 0.1337 0.1648 0.111 Uiso 1 1 calc R . . C53 C 1.1589(5) 0.0941(4) 0.5563(5) 0.0523(16) Uani 1 1 d . . . H53A H 1.1133 0.0799 0.5957 0.063 Uiso 1 1 calc R . . H53B H 1.2162 0.0583 0.5728 0.063 Uiso 1 1 calc R . . C54 C 1.1983(5) 0.1723(3) 0.5859(5) 0.055(2) Uani 1 1 d . . . H54A H 1.1430 0.2095 0.5651 0.066 Uiso 1 1 calc R . . H54B H 1.2500 0.1851 0.5525 0.066 Uiso 1 1 calc R . . C55 C 1.2430(6) 0.1811(7) 0.6916(5) 0.067(3) Uani 1 1 d . . . H55A H 1.1912 0.1667 0.7242 0.080 Uiso 1 1 calc R . . H55B H 1.2984 0.1439 0.7113 0.080 Uiso 1 1 calc R . . C56 C 1.2823(7) 0.2576(5) 0.7271(7) 0.094(3) Uani 1 1 d . . . H56A H 1.3389 0.2705 0.7014 0.141 Uiso 1 1 calc R . . H56B H 1.3046 0.2568 0.7968 0.141 Uiso 1 1 calc R . . H56C H 1.2294 0.2958 0.7065 0.141 Uiso 1 1 calc R . . C57 C 1.0161(4) 0.1376(4) 0.4188(5) 0.0442(15) Uani 1 1 d . . . H57A H 0.9780 0.1374 0.4676 0.053 Uiso 1 1 calc R . . H57B H 1.0460 0.1890 0.4193 0.053 Uiso 1 1 calc R . . C58 C 0.9427(5) 0.1254(4) 0.3222(5) 0.0500(16) Uani 1 1 d . . . H58A H 0.9003 0.0805 0.3252 0.060 Uiso 1 1 calc R . . H58B H 0.9802 0.1148 0.2743 0.060 Uiso 1 1 calc R . . C59 C 0.8754(4) 0.1959(10) 0.2909(4) 0.0648(15) Uani 1 1 d . . . H59A H 0.8445 0.2093 0.3429 0.078 Uiso 1 1 calc R . . H59B H 0.9184 0.2392 0.2831 0.078 Uiso 1 1 calc R . . C60 C 0.7920(5) 0.1875(10) 0.1992(5) 0.083(3) Uani 1 1 d . . . H60A H 0.8203 0.1691 0.1483 0.125 Uiso 1 1 calc R . . H60B H 0.7600 0.2371 0.1813 0.125 Uiso 1 1 calc R . . H60C H 0.7423 0.1509 0.2092 0.125 Uiso 1 1 calc R . . C61 C 0.5825(5) 0.2225(4) 1.3033(5) 0.0583(19) Uani 1 1 d . . . H61 H 0.6196 0.1976 1.3594 0.070 Uiso 1 1 calc R . . C62 C 0.5353(5) 0.2540(4) 1.2321(5) 0.0516(16) Uani 1 1 d . . . C63 C 0.4827(5) 0.2928(4) 1.1436(5) 0.0442(15) Uani 1 1 d . . . C64 C 0.3783(5) 0.2923(4) 1.1093(5) 0.0565(17) Uani 1 1 d . . . H64 H 0.3385 0.2652 1.1423 0.068 Uiso 1 1 calc R . . C65 C 0.3328(5) 0.3327(5) 1.0249(5) 0.062(2) Uani 1 1 d . . . H65 H 0.2618 0.3323 1.0035 0.075 Uiso 1 1 calc R . . C66 C 0.5387(5) 0.3330(4) 1.0897(5) 0.0505(16) Uani 1 1 d . . . H66 H 0.6097 0.3346 1.1095 0.061 Uiso 1 1 calc R . . C67 C 0.4843(5) 0.3704(4) 1.0053(5) 0.0577(18) Uani 1 1 d . . . H67 H 0.5218 0.3966 0.9692 0.069 Uiso 1 1 calc R . . O1 O 0.6734(4) 0.3717(3) 0.8510(4) 0.0485(12) Uani 1 1 d . . . O2 O 0.7484(3) 0.4086(3) 0.6878(3) 0.0512(11) Uani 1 1 d . . . H70 H 0.616(7) 0.387(6) 0.829(8) 0.12(4) Uiso 1 1 d . . . H71 H 0.700(5) 0.382(4) 0.900(5) 0.03(2) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02837(8) 0.02950(8) 0.02401(8) -0.0014(2) 0.00527(6) 0.0017(2) N1 0.040(3) 0.057(3) 0.043(3) -0.012(3) 0.001(2) -0.013(2) N2 0.052(3) 0.083(5) 0.051(4) 0.031(3) 0.009(3) 0.016(3) N3 0.058(4) 0.066(4) 0.052(4) -0.026(3) 0.011(3) -0.014(3) N4 0.059(3) 0.052(3) 0.054(4) 0.020(3) 0.006(3) 0.014(3) N5 0.041(3) 0.034(3) 0.031(3) 0.000(2) 0.013(2) -0.004(2) N6 0.044(3) 0.049(3) 0.037(3) -0.003(2) 0.011(2) 0.002(2) N7 0.057(4) 0.088(5) 0.050(4) 0.024(3) 0.021(3) 0.011(3) C1 0.031(4) 0.033(5) 0.032(5) 0.001(4) 0.002(4) 0.002(4) C2 0.032(4) 0.039(4) 0.041(4) -0.004(3) 0.011(3) 0.000(3) C3 0.036(3) 0.030(3) 0.041(4) 0.000(3) 0.004(3) 0.003(3) C4 0.042(3) 0.076(5) 0.044(4) -0.020(4) 0.018(3) -0.012(3) C5 0.039(3) 0.084(5) 0.061(5) -0.024(4) 0.013(3) -0.018(3) C6 0.037(4) 0.056(5) 0.046(5) -0.015(4) 0.013(3) -0.007(3) C7 0.043(4) 0.057(5) 0.042(4) -0.014(3) 0.011(3) -0.006(3) C8 0.034(4) 0.031(5) 0.025(5) 0.002(4) 0.008(3) 0.001(3) C9 0.028(4) 0.047(4) 0.030(3) 0.001(3) 0.008(3) 0.000(3) C10 0.034(3) 0.042(4) 0.033(3) 0.008(3) 0.010(3) 0.009(3) C11 0.048(3) 0.053(4) 0.034(3) 0.003(3) 0.006(3) 0.001(3) C12 0.044(4) 0.090(6) 0.043(4) 0.009(4) 0.002(3) 0.006(4) C13 0.046(4) 0.050(5) 0.043(4) 0.007(3) 0.009(3) 0.003(3) C14 0.049(5) 0.060(7) 0.074(8) 0.030(6) 0.005(5) 0.009(5) C15 0.026(4) 0.043(5) 0.029(5) 0.012(4) 0.003(3) 0.000(3) C16 0.032(4) 0.037(4) 0.029(3) -0.002(3) 0.009(3) 0.003(3) C17 0.041(3) 0.035(3) 0.025(3) -0.002(2) 0.004(3) -0.001(3) C18 0.043(3) 0.060(4) 0.054(4) -0.025(3) 0.013(3) -0.007(3) C19 0.054(4) 0.068(5) 0.060(5) -0.031(4) 0.017(4) -0.005(4) C20 0.041(4) 0.045(4) 0.041(4) -0.001(3) 0.006(3) 0.004(3) C21 0.053(5) 0.053(6) 0.041(5) -0.013(4) 0.014(4) -0.018(5) C22 0.034(4) 0.035(5) 0.026(5) -0.004(4) 0.007(4) 0.000(4) C23 0.038(4) 0.034(4) 0.030(4) 0.009(3) 0.004(3) -0.002(3) C24 0.039(3) 0.033(3) 0.029(3) -0.001(3) 0.000(3) -0.004(3) C25 0.064(5) 0.046(4) 0.037(4) 0.008(3) 0.015(4) 0.005(4) C26 0.075(5) 0.048(4) 0.042(4) 0.010(3) 0.010(4) -0.002(4) C27 0.051(4) 0.054(4) 0.050(4) 0.018(3) 0.016(3) 0.010(3) C28 0.057(4) 0.062(5) 0.060(5) 0.021(4) 0.021(4) 0.026(4) C29 0.073(5) 0.056(4) 0.053(5) -0.003(4) 0.020(4) 0.011(4) C30 0.098(7) 0.054(5) 0.098(8) -0.006(5) 0.017(6) 0.018(5) C31 0.062(5) 0.070(5) 0.090(7) -0.022(5) 0.017(5) 0.002(4) C32 0.097(7) 0.109(8) 0.102(8) -0.015(6) 0.053(6) -0.017(6) C33 0.066(4) 0.072(5) 0.056(5) 0.006(4) 0.030(4) 0.002(4) C34 0.077(5) 0.076(8) 0.080(5) 0.009(4) 0.036(4) 0.007(4) C35 0.058(4) 0.077(5) 0.064(5) -0.012(4) 0.026(4) -0.003(4) C36 0.075(5) 0.098(7) 0.066(6) 0.002(5) 0.033(5) 0.001(5) C37 0.058(3) 0.038(4) 0.036(3) 0.004(4) 0.012(2) -0.004(4) C38 0.046(3) 0.058(4) 0.045(3) -0.005(7) 0.008(2) 0.007(6) C39 0.058(4) 0.074(5) 0.069(5) 0.032(4) 0.003(4) 0.000(4) C40 0.058(5) 0.121(8) 0.054(5) 0.022(5) -0.013(4) -0.002(5) C41 0.075(5) 0.056(4) 0.053(5) 0.012(3) 0.011(4) -0.001(3) C42 0.055(4) 0.106(10) 0.053(4) 0.020(6) 0.005(3) 0.019(6) C43 0.073(5) 0.063(5) 0.077(6) -0.002(4) 0.008(4) -0.020(4) C44 0.072(6) 0.111(7) 0.092(7) 0.032(6) -0.007(5) -0.018(5) C45 0.046(4) 0.039(4) 0.040(4) -0.010(3) 0.009(3) -0.001(3) C46 0.051(4) 0.044(4) 0.067(5) -0.012(4) 0.021(4) -0.007(4) C47 0.084(6) 0.053(5) 0.072(6) -0.030(4) 0.047(5) -0.025(4) C48 0.082(6) 0.056(5) 0.066(6) -0.012(4) 0.031(5) -0.024(4) C49 0.053(4) 0.070(5) 0.056(5) -0.005(4) 0.024(4) 0.003(4) C50 0.080(5) 0.064(5) 0.063(5) -0.002(4) 0.023(4) 0.000(4) C51 0.079(5) 0.081(5) 0.059(5) -0.008(4) 0.034(4) -0.024(4) C52 0.094(6) 0.067(5) 0.073(6) -0.003(4) 0.045(5) -0.018(4) C53 0.054(4) 0.058(4) 0.042(4) -0.005(3) 0.009(3) -0.002(3) C54 0.062(4) 0.052(5) 0.047(4) -0.007(3) 0.007(3) -0.009(3) C55 0.066(4) 0.080(10) 0.048(4) -0.011(5) 0.004(3) -0.006(5) C56 0.100(7) 0.091(7) 0.072(7) -0.029(5) -0.012(5) 0.008(6) C57 0.044(3) 0.052(4) 0.039(4) 0.003(3) 0.015(3) 0.003(3) C58 0.048(4) 0.059(4) 0.044(4) 0.000(3) 0.013(3) -0.007(3) C59 0.065(3) 0.078(4) 0.050(3) 0.002(9) 0.012(3) 0.001(9) C60 0.071(4) 0.115(8) 0.063(4) 0.027(8) 0.017(4) 0.013(8) C61 0.066(4) 0.052(4) 0.051(4) 0.010(3) 0.006(4) 0.000(3) C62 0.061(4) 0.048(4) 0.042(4) 0.004(3) 0.009(3) 0.001(3) C63 0.057(4) 0.042(3) 0.033(3) -0.001(3) 0.009(3) 0.003(3) C64 0.058(4) 0.068(5) 0.047(4) 0.010(4) 0.019(3) -0.002(4) C65 0.050(4) 0.090(6) 0.046(4) 0.017(4) 0.011(3) 0.006(4) C66 0.047(4) 0.062(4) 0.041(4) 0.004(3) 0.009(3) 0.001(3) C67 0.057(4) 0.073(5) 0.046(4) 0.016(4) 0.020(3) 0.001(4) O1 0.048(3) 0.055(3) 0.036(3) -0.007(2) 0.000(2) 0.006(2) O2 0.045(2) 0.056(3) 0.048(3) -0.002(2) 0.005(2) 0.006(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C22 1.952(10) . ? Pt1 C15 1.966(10) . ? Pt1 C8 2.035(9) . ? Pt1 C1 2.047(10) . ? N1 C7 1.325(7) . ? N1 C5 1.336(8) . ? N2 C14 1.289(13) . ? N2 C12 1.346(10) . ? N3 C19 1.329(8) . ? N3 C21 1.346(12) . ? N4 C26 1.328(9) . ? N4 C28 1.334(9) . ? N5 C37 1.503(9) . ? N5 C33 1.504(7) . ? N5 C29 1.521(8) . ? N5 C41 1.522(8) . ? N6 C57 1.497(7) . ? N6 C45 1.526(8) . ? N6 C49 1.530(8) . ? N6 C53 1.555(8) . ? N7 C67 1.319(8) . ? N7 C65 1.327(8) . ? C1 C2 1.146(13) . ? C2 C3 1.447(11) . ? C3 C6 1.380(10) . ? C3 C4 1.390(9) . ? C4 C5 1.382(9) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.378(10) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.179(12) . ? C9 C10 1.423(10) . ? C10 C13 1.389(9) . ? C10 C11 1.395(9) . ? C11 C12 1.392(9) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.403(12) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 C16 1.238(12) . ? C16 C17 1.435(10) . ? C17 C18 1.385(8) . ? C17 C20 1.391(8) . ? C18 C19 1.384(9) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C21 1.358(12) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 C23 1.257(13) . ? C23 C24 1.422(10) . ? C24 C27 1.387(9) . ? C24 C25 1.400(10) . ? C25 C26 1.361(11) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 C28 1.380(9) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 C30 1.477(10) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C31 1.542(11) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.455(12) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.466(10) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.556(9) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.497(11) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.484(7) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 C39 1.481(13) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.504(9) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.406(9) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.467(11) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.413(10) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 C46 1.497(9) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.505(10) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.481(10) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C50 1.455(10) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C51 1.575(9) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C51 C52 1.485(10) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.467(8) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 C55 1.479(9) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 C56 1.457(13) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 C58 1.488(8) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 C59 1.511(15) . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 C60 1.494(9) . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 C62 1.180(9) . ? C61 H61 0.9300 . ? C62 C63 1.440(9) . ? C63 C64 1.371(9) . ? C63 C66 1.396(9) . ? C64 C65 1.386(9) . ? C64 H64 0.9300 . ? C65 H65 0.9300 . ? C66 C67 1.393(9) . ? C66 H66 0.9300 . ? C67 H67 0.9300 . ? O1 H70 0.81(10) . ? O1 H71 0.72(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 C22 Pt1 C15 88.7(5) . . ? C22 Pt1 C8 177.5(4) . . ? C15 Pt1 C8 89.45(18) . . ? C22 Pt1 C1 88.4(2) . . ? C15 Pt1 C1 175.7(4) . . ? C8 Pt1 C1 93.5(4) . . ? C7 N1 C5 116.2(5) . . ? C14 N2 C12 116.4(7) . . ? C19 N3 C21 114.5(6) . . ? C26 N4 C28 114.4(6) . . ? C37 N5 C33 112.6(5) . . ? C37 N5 C29 107.1(5) . . ? C33 N5 C29 108.6(5) . . ? C37 N5 C41 109.4(5) . . ? C33 N5 C41 106.5(5) . . ? C29 N5 C41 112.6(5) . . ? C57 N6 C45 113.3(5) . . ? C57 N6 C49 113.0(5) . . ? C45 N6 C49 104.2(5) . . ? C57 N6 C53 108.9(5) . . ? C45 N6 C53 107.0(5) . . ? C49 N6 C53 110.2(5) . . ? C67 N7 C65 115.8(6) . . ? C2 C1 Pt1 172.4(9) . . ? C1 C2 C3 174.6(11) . . ? C6 C3 C4 115.6(6) . . ? C6 C3 C2 124.3(7) . . ? C4 C3 C2 120.1(6) . . ? C5 C4 C3 120.0(6) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? N1 C5 C4 123.8(6) . . ? N1 C5 H5 118.1 . . ? C4 C5 H5 118.1 . . ? C7 C6 C3 120.9(7) . . ? C7 C6 H6 119.6 . . ? C3 C6 H6 119.6 . . ? N1 C7 C6 123.6(7) . . ? N1 C7 H7 118.2 . . ? C6 C7 H7 118.2 . . ? C9 C8 Pt1 174.3(8) . . ? C8 C9 C10 175.4(10) . . ? C13 C10 C11 115.8(6) . . ? C13 C10 C9 124.0(7) . . ? C11 C10 C9 120.2(6) . . ? C12 C11 C10 119.7(7) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? N2 C12 C11 123.6(7) . . ? N2 C12 H12 118.2 . . ? C11 C12 H12 118.2 . . ? C10 C13 C14 119.5(8) . . ? C10 C13 H13 120.2 . . ? C14 C13 H13 120.2 . . ? N2 C14 C13 124.9(10) . . ? N2 C14 H14 117.5 . . ? C13 C14 H14 117.5 . . ? C16 C15 Pt1 173.2(8) . . ? C15 C16 C17 179.4(9) . . ? C18 C17 C20 116.1(6) . . ? C18 C17 C16 121.6(6) . . ? C20 C17 C16 122.3(6) . . ? C17 C18 C19 119.6(6) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? N3 C19 C18 124.8(6) . . ? N3 C19 H19 117.6 . . ? C18 C19 H19 117.6 . . ? C21 C20 C17 119.9(8) . . ? C21 C20 H20 120.0 . . ? C17 C20 H20 120.0 . . ? N3 C21 C20 125.1(9) . . ? N3 C21 H21 117.4 . . ? C20 C21 H21 117.5 . . ? C23 C22 Pt1 177.8(8) . . ? C22 C23 C24 176.4(9) . . ? C27 C24 C25 115.8(6) . . ? C27 C24 C23 122.4(6) . . ? C25 C24 C23 121.8(7) . . ? C26 C25 C24 119.3(8) . . ? C26 C25 H25 120.3 . . ? C24 C25 H25 120.3 . . ? N4 C26 C25 125.9(7) . . ? N4 C26 H26 117.0 . . ? C25 C26 H26 117.0 . . ? C28 C27 C24 119.7(6) . . ? C28 C27 H27 120.2 . . ? C24 C27 H27 120.2 . . ? N4 C28 C27 124.8(6) . . ? N4 C28 H28 117.6 . . ? C27 C28 H28 117.6 . . ? C30 C29 N5 117.5(6) . . ? C30 C29 H29A 107.9 . . ? N5 C29 H29A 107.9 . . ? C30 C29 H29B 107.9 . . ? N5 C29 H29B 107.9 . . ? H29A C29 H29B 107.2 . . ? C29 C30 C31 112.1(8) . . ? C29 C30 H30A 109.2 . . ? C31 C30 H30A 109.2 . . ? C29 C30 H30B 109.2 . . ? C31 C30 H30B 109.2 . . ? H30A C30 H30B 107.9 . . ? C32 C31 C30 112.0(7) . . ? C32 C31 H31A 109.2 . . ? C30 C31 H31A 109.2 . . ? C32 C31 H31B 109.2 . . ? C30 C31 H31B 109.2 . . ? H31A C31 H31B 107.9 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 N5 119.5(6) . . ? C34 C33 H33A 107.5 . . ? N5 C33 H33A 107.5 . . ? C34 C33 H33B 107.5 . . ? N5 C33 H33B 107.5 . . ? H33A C33 H33B 107.0 . . ? C33 C34 C35 113.1(6) . . ? C33 C34 H34A 109.0 . . ? C35 C34 H34A 109.0 . . ? C33 C34 H34B 109.0 . . ? C35 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C36 C35 C34 113.3(6) . . ? C36 C35 H35A 108.9 . . ? C34 C35 H35A 108.9 . . ? C36 C35 H35B 108.9 . . ? C34 C35 H35B 108.9 . . ? H35A C35 H35B 107.7 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 N5 117.8(8) . . ? C38 C37 H37A 107.9 . . ? N5 C37 H37A 107.9 . . ? C38 C37 H37B 107.9 . . ? N5 C37 H37B 107.9 . . ? H37A C37 H37B 107.2 . . ? C39 C38 C37 113.2(9) . . ? C39 C38 H38A 108.9 . . ? C37 C38 H38A 108.9 . . ? C39 C38 H38B 108.9 . . ? C37 C38 H38B 108.9 . . ? H38A C38 H38B 107.7 . . ? C38 C39 C40 116.9(7) . . ? C38 C39 H39A 108.1 . . ? C40 C39 H39A 108.1 . . ? C38 C39 H39B 108.1 . . ? C40 C39 H39B 108.1 . . ? H39A C39 H39B 107.3 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 N5 121.1(6) . . ? C42 C41 H41A 107.1 . . ? N5 C41 H41A 107.1 . . ? C42 C41 H41B 107.1 . . ? N5 C41 H41B 107.1 . . ? H41A C41 H41B 106.8 . . ? C41 C42 C43 117.6(7) . . ? C41 C42 H42A 107.9 . . ? C43 C42 H42A 107.9 . . ? C41 C42 H42B 107.9 . . ? C43 C42 H42B 107.9 . . ? H42A C42 H42B 107.2 . . ? C44 C43 C42 125.9(8) . . ? C44 C43 H43A 105.8 . . ? C42 C43 H43A 105.8 . . ? C44 C43 H43B 105.8 . . ? C42 C43 H43B 105.8 . . ? H43A C43 H43B 106.2 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 N6 115.9(5) . . ? C46 C45 H45A 108.3 . . ? N6 C45 H45A 108.3 . . ? C46 C45 H45B 108.3 . . ? N6 C45 H45B 108.3 . . ? H45A C45 H45B 107.4 . . ? C45 C46 C47 114.4(5) . . ? C45 C46 H46A 108.7 . . ? C47 C46 H46A 108.7 . . ? C45 C46 H46B 108.7 . . ? C47 C46 H46B 108.7 . . ? H46A C46 H46B 107.6 . . ? C48 C47 C46 113.1(6) . . ? C48 C47 H47A 109.0 . . ? C46 C47 H47A 109.0 . . ? C48 C47 H47B 109.0 . . ? C46 C47 H47B 109.0 . . ? H47A C47 H47B 107.8 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 N6 118.2(6) . . ? C50 C49 H49A 107.8 . . ? N6 C49 H49A 107.8 . . ? C50 C49 H49B 107.8 . . ? N6 C49 H49B 107.8 . . ? H49A C49 H49B 107.1 . . ? C49 C50 C51 110.0(6) . . ? C49 C50 H50A 109.7 . . ? C51 C50 H50A 109.7 . . ? C49 C50 H50B 109.7 . . ? C51 C50 H50B 109.7 . . ? H50A C50 H50B 108.2 . . ? C52 C51 C50 114.4(6) . . ? C52 C51 H51A 108.7 . . ? C50 C51 H51A 108.7 . . ? C52 C51 H51B 108.7 . . ? C50 C51 H51B 108.7 . . ? H51A C51 H51B 107.6 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 N6 118.7(6) . . ? C54 C53 H53A 107.6 . . ? N6 C53 H53A 107.6 . . ? C54 C53 H53B 107.6 . . ? N6 C53 H53B 107.6 . . ? H53A C53 H53B 107.1 . . ? C53 C54 C55 114.0(7) . . ? C53 C54 H54A 108.7 . . ? C55 C54 H54A 108.7 . . ? C53 C54 H54B 108.7 . . ? C55 C54 H54B 108.7 . . ? H54A C54 H54B 107.6 . . ? C56 C55 C54 117.4(8) . . ? C56 C55 H55A 107.9 . . ? C54 C55 H55A 107.9 . . ? C56 C55 H55B 107.9 . . ? C54 C55 H55B 107.9 . . ? H55A C55 H55B 107.2 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C58 C57 N6 116.4(5) . . ? C58 C57 H57A 108.2 . . ? N6 C57 H57A 108.2 . . ? C58 C57 H57B 108.2 . . ? N6 C57 H57B 108.2 . . ? H57A C57 H57B 107.3 . . ? C57 C58 C59 111.4(6) . . ? C57 C58 H58A 109.3 . . ? C59 C58 H58A 109.3 . . ? C57 C58 H58B 109.3 . . ? C59 C58 H58B 109.3 . . ? H58A C58 H58B 108.0 . . ? C60 C59 C58 116.1(12) . . ? C60 C59 H59A 108.3 . . ? C58 C59 H59A 108.3 . . ? C60 C59 H59B 108.3 . . ? C58 C59 H59B 108.3 . . ? H59A C59 H59B 107.4 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 H61 180.0 . . ? C61 C62 C63 176.9(8) . . ? C64 C63 C66 117.8(6) . . ? C64 C63 C62 122.5(6) . . ? C66 C63 C62 119.7(6) . . ? C63 C64 C65 119.4(6) . . ? C63 C64 H64 120.3 . . ? C65 C64 H64 120.3 . . ? N7 C65 C64 124.1(7) . . ? N7 C65 H65 117.9 . . ? C64 C65 H65 117.9 . . ? C67 C66 C63 117.5(6) . . ? C67 C66 H66 121.3 . . ? C63 C66 H66 121.3 . . ? N7 C67 C66 125.3(6) . . ? N7 C67 H67 117.4 . . ? C66 C67 H67 117.4 . . ? H70 O1 H71 119(9) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.684 _refine_diff_density_min -1.565 _refine_diff_density_rms 0.092 #===END