# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_complex_5 _database_code_depnum_ccdc_archive 'CCDC 901346' #TrackingRef 'web_deposit_cif_file_0_shinjitanaka_1352859448.crystals_CCDC.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36.50 H52.50 N3 O14 Pt4' _chemical_formula_moiety 'C36.50 H52.50 N3 O14 Pt4' _chemical_formula_weight 1537.69 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.0308(6) _cell_length_b 12.3827(6) _cell_length_c 15.9563(7) _cell_angle_alpha 94.2320(13) _cell_angle_beta 91.8670(13) _cell_angle_gamma 93.8170(15) _cell_volume 2363.64(18) _cell_formula_units_Z 2 _cell_measurement_reflns_used 27246 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 2.160 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1433.00 _exptl_absorpt_coefficient_mu 11.813 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.042 _exptl_absorpt_correction_T_max 0.307 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 38204 _diffrn_reflns_av_R_equivalents 0.0789 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10774 _reflns_number_gt 8462 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.0944 _refine_ls_number_restraints 36 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10774 _refine_ls_number_parameters 532 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0261P)^2^+13.6626P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 2.300 _refine_diff_density_min -2.590 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.7033 8.3905 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Pt(1) Pt 0.34320(3) 0.22275(2) 0.832303(19) 0.02405(8) Uani 1.0 2 d . . . Pt(2) Pt 0.15948(3) 0.28586(2) 0.876219(19) 0.02395(8) Uani 1.0 2 d . . . Pt(3) Pt 0.19894(3) 0.22501(2) 1.020256(19) 0.02383(8) Uani 1.0 2 d . . . Pt(4) Pt 0.39871(3) 0.21511(3) 0.985243(19) 0.02421(8) Uani 1.0 2 d . . . O(1) O 0.5716(5) 0.2143(5) 0.9462(4) 0.0318(14) Uani 1.0 2 d . . . O(2) O 0.5147(5) 0.1836(5) 0.8094(4) 0.0317(14) Uani 1.0 2 d . . . O(3) O 0.0130(6) 0.3494(5) 0.9298(4) 0.0338(15) Uani 1.0 2 d . . . O(4) O 0.0318(5) 0.2613(5) 1.0483(4) 0.0320(14) Uani 1.0 2 d . . . O(5) O 0.2447(6) 0.1567(5) 1.1413(4) 0.0322(14) Uani 1.0 2 d . . . O(6) O 0.4283(6) 0.1930(5) 1.1208(4) 0.0343(15) Uani 1.0 2 d . . . O(7) O 0.3876(5) 0.3810(5) 0.8231(4) 0.0267(13) Uani 1.0 2 d . . . O(8) O 0.2382(5) 0.4344(4) 0.8931(4) 0.0252(13) Uani 1.0 2 d . . . O(9) O 0.0751(5) 0.1434(5) 0.8520(4) 0.0284(13) Uani 1.0 2 d . . . O(10) O 0.1406(5) 0.0762(5) 0.9709(4) 0.0245(13) Uani 1.0 2 d . . . O(11) O 0.2454(5) 0.3723(5) 1.0739(4) 0.0285(13) Uani 1.0 2 d . . . O(12) O 0.4160(5) 0.3773(5) 1.0161(4) 0.0275(13) Uani 1.0 2 d . . . O(13) O 0.3873(5) 0.0537(5) 0.9623(4) 0.0289(14) Uani 1.0 2 d . . . O(14) O 0.3041(5) 0.0634(5) 0.8339(4) 0.0284(13) Uani 1.0 2 d . . . N(1) N 0.2737(7) 0.2083(6) 0.7076(5) 0.0311(17) Uani 1.0 2 d . . . N(2) N 0.1326(7) 0.3188(6) 0.7505(5) 0.0308(17) Uani 1.0 2 d . . . N(3) N 0.1414(8) 0.2593(7) 0.6065(5) 0.039(2) Uani 1.0 2 d . . . C(1) C -0.0174(7) 0.3224(7) 1.0018(6) 0.0281(19) Uani 1.0 2 d . . . C(2) C -0.1220(8) 0.3674(8) 1.0347(6) 0.040(3) Uani 1.0 2 d . . . C(3) C 0.5874(8) 0.1901(7) 0.8679(6) 0.033(2) Uani 1.0 2 d . . . C(4) C 0.7046(8) 0.1649(9) 0.8477(7) 0.044(3) Uani 1.0 2 d . . . C(5) C 0.3467(8) 0.1618(7) 1.1630(6) 0.031(2) Uani 1.0 2 d . . . C(6) C 0.3741(9) 0.1267(10) 1.2509(6) 0.048(3) Uani 1.0 2 d . . . C(7) C 0.1841(9) 0.2636(7) 0.6880(6) 0.034(2) Uani 1.0 2 d . . . C(8) C 0.0843(8) 0.4180(7) 0.7357(6) 0.033(2) Uani 1.0 2 d . . . C(9) C 0.1455(8) 0.5015(7) 0.7021(5) 0.032(2) Uani 1.0 2 d . . . C(10) C 0.1022(9) 0.6016(7) 0.6955(6) 0.038(3) Uani 1.0 2 d . . . C(11) C -0.0006(10) 0.6212(8) 0.7236(6) 0.040(3) Uani 1.0 2 d . . . C(12) C -0.0628(9) 0.5373(8) 0.7568(6) 0.037(3) Uani 1.0 2 d . . . C(13) C -0.0205(8) 0.4373(8) 0.7619(6) 0.033(2) Uani 1.0 2 d . . . C(14) C -0.0487(11) 0.7305(9) 0.7222(6) 0.055(3) Uani 1.0 2 d . . . C(15) C 0.0189(11) 0.2509(9) 0.5890(8) 0.060(4) Uani 1.0 2 d . . . C(16) C -0.0284(16) 0.1398(13) 0.5613(14) 0.150(10) Uani 1.0 2 d . . . C(17) C -0.0318(12) 0.3383(11) 0.5426(8) 0.069(4) Uani 1.0 2 d . . . C(18) C 0.2214(11) 0.2633(9) 0.5367(6) 0.056(4) Uani 1.0 2 d . . . C(19) C 0.2233(15) 0.3693(11) 0.4948(8) 0.092(6) Uani 1.0 2 d . . . C(20) C 0.2114(15) 0.1667(11) 0.4723(7) 0.085(5) Uani 1.0 2 d . . . C(21) C 0.2965(8) 0.1091(7) 0.6625(5) 0.031(2) Uani 1.0 2 d . . . C(22) C 0.2138(9) 0.0208(7) 0.6555(6) 0.036(3) Uani 1.0 2 d . . . C(23) C 0.2428(10) -0.0775(8) 0.6171(7) 0.051(3) Uani 1.0 2 d . . . C(24) C 0.3482(10) -0.0933(9) 0.5881(6) 0.049(3) Uani 1.0 2 d . . . C(25) C 0.4274(11) -0.0062(10) 0.5984(6) 0.055(3) Uani 1.0 2 d . . . C(26) C 0.4016(9) 0.0933(9) 0.6362(6) 0.040(3) Uani 1.0 2 d . . . C(27) C 0.3765(13) -0.2016(11) 0.5471(8) 0.078(5) Uani 1.0 2 d . . . C(28) C 0.3293(8) 0.4540(7) 0.8558(5) 0.0290(19) Uani 1.0 2 d . . . C(29) C 0.3695(8) 0.5693(7) 0.8522(6) 0.030(2) Uani 1.0 2 d . . . C(30) C 0.0836(8) 0.0678(7) 0.9011(6) 0.0283(19) Uani 1.0 2 d . . . C(31) C 0.0290(8) -0.0394(8) 0.8707(6) 0.036(3) Uani 1.0 2 d . . . C(32) C 0.3402(7) 0.4190(7) 1.0597(5) 0.0261(18) Uani 1.0 2 d . . . C(33) C 0.3605(8) 0.5334(7) 1.0966(6) 0.036(3) Uani 1.0 2 d . . . C(34) C 0.3387(7) 0.0101(7) 0.8952(6) 0.0275(19) Uani 1.0 2 d . . . C(35) C 0.3236(8) -0.1091(7) 0.8844(6) 0.034(2) Uani 1.0 2 d . . . C(36) C 0.419(4) 0.576(4) 0.3446(18) 0.182(19) Uani 0.5000 2 d . . . C(37) C 0.506(3) 0.520(4) 0.385(2) 0.160(16) Uani 0.5000 2 d . . . C(38) C 0.474(3) 0.529(4) 0.4712(17) 0.119(14) Uani 0.5000 2 d . . . H(2A) H -0.1045 0.4107 1.0880 0.0477 Uiso 1.0 2 calc R . . H(2B) H -0.1766 0.3075 1.0439 0.0477 Uiso 1.0 2 calc R . . H(2C) H -0.1532 0.4133 0.9937 0.0477 Uiso 1.0 2 calc R . . H(4A) H 0.7339 0.2151 0.8078 0.0532 Uiso 1.0 2 calc R . . H(4B) H 0.7046 0.0902 0.8227 0.0532 Uiso 1.0 2 calc R . . H(4C) H 0.7515 0.1730 0.8994 0.0532 Uiso 1.0 2 calc R . . H(6A) H 0.3469 0.0509 1.2542 0.0578 Uiso 1.0 2 calc R . . H(6B) H 0.3381 0.1728 1.2929 0.0578 Uiso 1.0 2 calc R . . H(6C) H 0.4551 0.1341 1.2617 0.0578 Uiso 1.0 2 calc R . . H(9) H 0.2182 0.4903 0.6832 0.0385 Uiso 1.0 2 calc R . . H(10) H 0.1450 0.6574 0.6710 0.0451 Uiso 1.0 2 calc R . . H(12) H -0.1351 0.5490 0.7762 0.0449 Uiso 1.0 2 calc R . . H(13) H -0.0648 0.3805 0.7841 0.0393 Uiso 1.0 2 calc R . . H(14A) H -0.0542 0.7509 0.6641 0.0654 Uiso 1.0 2 calc R . . H(14B) H -0.0001 0.7849 0.7560 0.0654 Uiso 1.0 2 calc R . . H(14C) H -0.1231 0.7266 0.7456 0.0654 Uiso 1.0 2 calc R . . H(15) H -0.0110 0.2627 0.6465 0.0722 Uiso 1.0 2 calc R . . H(16A) H -0.0124 0.0905 0.6048 0.1804 Uiso 1.0 2 calc R . . H(16B) H 0.0053 0.1150 0.5088 0.1804 Uiso 1.0 2 calc R . . H(16C) H -0.1092 0.1407 0.5519 0.1804 Uiso 1.0 2 calc R . . H(17A) H -0.0004 0.3402 0.4868 0.0832 Uiso 1.0 2 calc R . . H(17B) H -0.0151 0.4087 0.5743 0.0832 Uiso 1.0 2 calc R . . H(17C) H -0.1127 0.3229 0.5367 0.0832 Uiso 1.0 2 calc R . . H(18) H 0.2970 0.2619 0.5644 0.0674 Uiso 1.0 2 calc R . . H(19A) H 0.2443 0.4297 0.5367 0.1100 Uiso 1.0 2 calc R . . H(19B) H 0.1492 0.3785 0.4702 0.1100 Uiso 1.0 2 calc R . . H(19C) H 0.2777 0.3681 0.4504 0.1100 Uiso 1.0 2 calc R . . H(20A) H 0.1371 0.1610 0.4447 0.1016 Uiso 1.0 2 calc R . . H(20B) H 0.2229 0.1003 0.5003 0.1016 Uiso 1.0 2 calc R . . H(20C) H 0.2680 0.1762 0.4301 0.1016 Uiso 1.0 2 calc R . . H(22) H 0.1414 0.0287 0.6762 0.0429 Uiso 1.0 2 calc R . . H(23) H 0.1878 -0.1365 0.6105 0.0611 Uiso 1.0 2 calc R . . H(25) H 0.5004 -0.0148 0.5793 0.0654 Uiso 1.0 2 calc R . . H(26) H 0.4578 0.1512 0.6439 0.0483 Uiso 1.0 2 calc R . . H(27A) H 0.4366 -0.2302 0.5800 0.0939 Uiso 1.0 2 calc R . . H(27B) H 0.4007 -0.1921 0.4899 0.0939 Uiso 1.0 2 calc R . . H(27C) H 0.3105 -0.2527 0.5449 0.0939 Uiso 1.0 2 calc R . . H(29A) H 0.3754 0.5860 0.7934 0.0362 Uiso 1.0 2 calc R . . H(29B) H 0.4430 0.5820 0.8811 0.0362 Uiso 1.0 2 calc R . . H(29C) H 0.3169 0.6160 0.8799 0.0362 Uiso 1.0 2 calc R . . H(31A) H 0.0614 -0.0646 0.8178 0.0435 Uiso 1.0 2 calc R . . H(31B) H -0.0511 -0.0327 0.8613 0.0435 Uiso 1.0 2 calc R . . H(31C) H 0.0406 -0.0916 0.9128 0.0435 Uiso 1.0 2 calc R . . H(33A) H 0.2890 0.5657 1.1041 0.0427 Uiso 1.0 2 calc R . . H(33B) H 0.4055 0.5754 1.0587 0.0427 Uiso 1.0 2 calc R . . H(33C) H 0.4003 0.5340 1.1512 0.0427 Uiso 1.0 2 calc R . . H(35A) H 0.2788 -0.1359 0.9297 0.0410 Uiso 1.0 2 calc R . . H(35B) H 0.3966 -0.1398 0.8862 0.0410 Uiso 1.0 2 calc R . . H(35C) H 0.2853 -0.1311 0.8300 0.0410 Uiso 1.0 2 calc R . . H(36A) H 0.4220 0.6519 0.3683 0.2188 Uiso 0.5000 2 calc R . . H(36B) H 0.3456 0.5408 0.3545 0.2188 Uiso 0.5000 2 calc R . . H(36C) H 0.4300 0.5748 0.2840 0.2188 Uiso 0.5000 2 calc R . . H(37A) H 0.5043 0.4427 0.3625 0.1916 Uiso 0.5000 2 calc R . . H(37B) H 0.5804 0.5554 0.3781 0.1916 Uiso 0.5000 2 calc R . . H(38A) H 0.4839 0.6067 0.4913 0.1433 Uiso 0.5000 2 calc R . . H(38B) H 0.3928 0.5081 0.4719 0.1433 Uiso 0.5000 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.02931(18) 0.02260(16) 0.02079(16) 0.00243(13) 0.00178(13) 0.00440(12) Pt(2) 0.02801(17) 0.02045(16) 0.02378(16) 0.00156(13) 0.00007(14) 0.00478(12) Pt(3) 0.02677(17) 0.02237(16) 0.02287(16) 0.00200(13) 0.00235(13) 0.00434(12) Pt(4) 0.02673(17) 0.02523(17) 0.02106(16) 0.00351(13) 0.00093(13) 0.00292(12) O(1) 0.028(4) 0.028(4) 0.038(4) -0.000(3) 0.001(3) -0.001(3) O(2) 0.032(4) 0.036(4) 0.028(4) 0.006(3) 0.005(3) 0.004(3) O(3) 0.041(4) 0.026(4) 0.034(4) 0.004(3) -0.003(3) 0.001(3) O(4) 0.027(4) 0.031(4) 0.040(4) 0.006(3) 0.002(3) 0.008(3) O(5) 0.040(4) 0.035(4) 0.023(3) 0.008(3) -0.004(3) 0.004(3) O(6) 0.036(4) 0.042(4) 0.024(3) 0.006(3) -0.000(3) 0.002(3) O(7) 0.030(4) 0.023(3) 0.026(3) -0.006(3) 0.005(3) 0.003(3) O(8) 0.028(3) 0.019(3) 0.029(3) -0.003(3) -0.001(3) 0.008(3) O(9) 0.030(4) 0.023(3) 0.031(4) -0.001(3) -0.003(3) 0.003(3) O(10) 0.031(4) 0.020(3) 0.023(3) 0.000(3) 0.002(3) 0.009(3) O(11) 0.033(4) 0.029(4) 0.025(3) 0.008(3) -0.002(3) 0.000(3) O(12) 0.035(4) 0.023(3) 0.023(3) -0.001(3) 0.001(3) -0.002(3) O(13) 0.036(4) 0.027(4) 0.025(3) 0.003(3) 0.005(3) 0.008(3) O(14) 0.036(4) 0.024(3) 0.025(3) 0.001(3) -0.002(3) 0.004(3) N(1) 0.038(5) 0.032(4) 0.023(4) 0.005(4) -0.004(4) 0.003(3) N(2) 0.045(5) 0.021(4) 0.026(4) -0.002(4) 0.000(4) 0.006(3) N(3) 0.057(6) 0.038(5) 0.024(4) 0.011(4) -0.001(4) 0.006(4) C(1) 0.027(5) 0.025(5) 0.032(5) -0.001(4) 0.002(4) 0.001(4) C(2) 0.041(6) 0.038(6) 0.041(6) 0.011(5) -0.001(5) -0.003(5) C(3) 0.028(5) 0.029(5) 0.041(6) -0.002(4) 0.011(5) -0.002(4) C(4) 0.031(6) 0.054(7) 0.046(6) 0.005(5) 0.005(5) -0.014(5) C(5) 0.042(6) 0.026(5) 0.025(5) 0.006(4) 0.003(5) -0.000(4) C(6) 0.048(7) 0.077(8) 0.022(5) 0.008(6) 0.003(5) 0.019(5) C(7) 0.048(6) 0.025(5) 0.028(5) 0.003(4) -0.006(5) 0.005(4) C(8) 0.047(6) 0.021(5) 0.031(5) 0.009(4) -0.016(5) 0.005(4) C(9) 0.035(5) 0.036(5) 0.025(5) 0.000(4) -0.004(4) 0.005(4) C(10) 0.064(7) 0.022(5) 0.026(5) -0.003(5) -0.011(5) 0.004(4) C(11) 0.062(7) 0.034(6) 0.025(5) 0.016(5) -0.013(5) 0.001(4) C(12) 0.040(6) 0.043(6) 0.033(5) 0.020(5) 0.000(5) 0.016(5) C(13) 0.030(5) 0.036(5) 0.032(5) 0.002(4) -0.007(4) 0.008(4) C(14) 0.088(10) 0.047(7) 0.031(6) 0.017(6) 0.002(6) 0.009(5) C(15) 0.070(9) 0.040(7) 0.069(8) 0.021(6) -0.032(7) -0.007(6) C(16) 0.148(18) 0.069(11) 0.22(3) 0.036(11) -0.132(17) -0.036(13) C(17) 0.084(10) 0.076(9) 0.051(7) 0.026(8) -0.015(7) 0.016(7) C(18) 0.087(10) 0.060(8) 0.024(5) 0.008(7) -0.001(6) 0.013(5) C(19) 0.170(17) 0.072(10) 0.038(7) 0.035(10) -0.007(9) 0.016(7) C(20) 0.156(16) 0.074(10) 0.028(6) 0.038(10) 0.003(8) 0.005(6) C(21) 0.045(6) 0.035(5) 0.014(4) 0.005(5) -0.005(4) 0.006(4) C(22) 0.046(6) 0.030(5) 0.030(5) 0.007(5) -0.005(5) -0.001(4) C(23) 0.068(8) 0.031(6) 0.052(7) 0.017(6) -0.023(6) -0.006(5) C(24) 0.066(8) 0.047(7) 0.035(6) 0.025(6) -0.006(6) -0.007(5) C(25) 0.069(8) 0.065(8) 0.030(6) 0.028(7) -0.003(6) -0.010(5) C(26) 0.046(6) 0.046(6) 0.029(5) 0.007(5) -0.002(5) 0.001(5) C(27) 0.103(12) 0.063(9) 0.070(9) 0.037(8) 0.015(9) -0.016(7) C(28) 0.037(5) 0.027(5) 0.024(5) 0.007(4) -0.005(4) 0.006(4) C(29) 0.032(5) 0.023(5) 0.035(5) -0.003(4) 0.001(4) 0.006(4) C(30) 0.031(5) 0.025(5) 0.030(5) 0.004(4) 0.014(4) 0.006(4) C(31) 0.040(6) 0.035(5) 0.033(5) -0.008(5) 0.009(5) 0.008(4) C(32) 0.027(5) 0.023(5) 0.028(5) -0.000(4) -0.004(4) 0.001(4) C(33) 0.039(6) 0.025(5) 0.042(6) 0.004(4) -0.001(5) -0.004(4) C(34) 0.029(5) 0.024(5) 0.032(5) 0.002(4) 0.011(4) 0.008(4) C(35) 0.043(6) 0.027(5) 0.033(5) 0.008(4) 0.000(5) 0.004(4) C(36) 0.24(5) 0.22(5) 0.09(3) -0.04(4) 0.12(3) 0.05(3) C(37) 0.11(3) 0.21(4) 0.14(3) -0.09(3) 0.07(2) -0.05(3) C(38) 0.08(3) 0.16(4) 0.11(2) -0.06(3) 0.010(17) -0.06(3) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) Pt(2) 2.4974(5) yes . . Pt(1) Pt(4) 2.5192(5) yes . . Pt(1) O(2) 2.187(7) yes . . Pt(1) O(7) 2.013(6) yes . . Pt(1) O(14) 2.000(6) yes . . Pt(1) N(1) 2.124(7) yes . . Pt(2) Pt(3) 2.5115(5) yes . . Pt(2) O(3) 2.153(7) yes . . Pt(2) O(8) 2.008(5) yes . . Pt(2) O(9) 1.981(6) yes . . Pt(2) N(2) 2.095(7) yes . . Pt(3) Pt(4) 2.4940(6) yes . . Pt(3) O(4) 2.143(6) yes . . Pt(3) O(5) 2.232(6) yes . . Pt(3) O(10) 2.021(5) yes . . Pt(3) O(11) 1.994(6) yes . . Pt(4) O(1) 2.190(6) yes . . Pt(4) O(6) 2.220(6) yes . . Pt(4) O(12) 2.028(6) yes . . Pt(4) O(13) 2.000(6) yes . . O(1) C(3) 1.287(11) yes . . O(2) C(3) 1.253(11) yes . . O(3) C(1) 1.279(11) yes . . O(4) C(1) 1.259(11) yes . . O(5) C(5) 1.261(12) yes . . O(6) C(5) 1.265(11) yes . . O(7) C(28) 1.273(11) yes . . O(8) C(28) 1.282(11) yes . . O(9) C(30) 1.272(11) yes . . O(10) C(30) 1.282(10) yes . . O(11) C(32) 1.279(10) yes . . O(12) C(32) 1.279(11) yes . . O(13) C(34) 1.270(10) yes . . O(14) C(34) 1.291(11) yes . . N(1) C(7) 1.355(13) yes . . N(1) C(21) 1.424(11) yes . . N(2) C(7) 1.356(12) yes . . N(2) C(8) 1.426(12) yes . . N(3) C(7) 1.380(12) yes . . N(3) C(15) 1.486(15) yes . . N(3) C(18) 1.497(14) yes . . C(1) C(2) 1.505(13) yes . . C(3) C(4) 1.503(14) yes . . C(5) C(6) 1.530(13) yes . . C(8) C(9) 1.380(13) yes . . C(8) C(13) 1.372(14) yes . . C(9) C(10) 1.385(13) yes . . C(10) C(11) 1.359(16) yes . . C(11) C(12) 1.387(14) yes . . C(11) C(14) 1.508(15) yes . . C(12) C(13) 1.377(14) yes . . C(15) C(16) 1.483(19) yes . . C(15) C(17) 1.506(18) yes . . C(18) C(19) 1.515(18) yes . . C(18) C(20) 1.514(16) yes . . C(21) C(22) 1.425(13) yes . . C(21) C(26) 1.366(15) yes . . C(22) C(23) 1.392(14) yes . . C(23) C(24) 1.385(17) yes . . C(24) C(25) 1.386(16) yes . . C(24) C(27) 1.513(17) yes . . C(25) C(26) 1.390(15) yes . . C(28) C(29) 1.482(12) yes . . C(30) C(31) 1.482(12) yes . . C(32) C(33) 1.494(12) yes . . C(34) C(35) 1.473(12) yes . . C(36) C(37) 1.46(6) yes . . C(37) C(38) 1.44(5) yes . . C(38) C(38) 1.37(5) yes . 2_666 C(2) H(2A) 0.980 no . . C(2) H(2B) 0.980 no . . C(2) H(2C) 0.980 no . . C(4) H(4A) 0.980 no . . C(4) H(4B) 0.980 no . . C(4) H(4C) 0.980 no . . C(6) H(6A) 0.980 no . . C(6) H(6B) 0.980 no . . C(6) H(6C) 0.980 no . . C(9) H(9) 0.950 no . . C(10) H(10) 0.950 no . . C(12) H(12) 0.950 no . . C(13) H(13) 0.950 no . . C(14) H(14A) 0.980 no . . C(14) H(14B) 0.980 no . . C(14) H(14C) 0.980 no . . C(15) H(15) 1.000 no . . C(16) H(16A) 0.980 no . . C(16) H(16B) 0.980 no . . C(16) H(16C) 0.980 no . . C(17) H(17A) 0.980 no . . C(17) H(17B) 0.980 no . . C(17) H(17C) 0.980 no . . C(18) H(18) 1.000 no . . C(19) H(19A) 0.980 no . . C(19) H(19B) 0.980 no . . C(19) H(19C) 0.980 no . . C(20) H(20A) 0.980 no . . C(20) H(20B) 0.980 no . . C(20) H(20C) 0.980 no . . C(22) H(22) 0.950 no . . C(23) H(23) 0.950 no . . C(25) H(25) 0.950 no . . C(26) H(26) 0.950 no . . C(27) H(27A) 0.980 no . . C(27) H(27B) 0.980 no . . C(27) H(27C) 0.980 no . . C(29) H(29A) 0.980 no . . C(29) H(29B) 0.980 no . . C(29) H(29C) 0.980 no . . C(31) H(31A) 0.980 no . . C(31) H(31B) 0.980 no . . C(31) H(31C) 0.980 no . . C(33) H(33A) 0.980 no . . C(33) H(33B) 0.980 no . . C(33) H(33C) 0.980 no . . C(35) H(35A) 0.980 no . . C(35) H(35B) 0.980 no . . C(35) H(35C) 0.980 no . . C(36) H(36A) 0.980 no . . C(36) H(36B) 0.980 no . . C(36) H(36C) 0.980 no . . C(37) H(37A) 0.990 no . . C(37) H(37B) 0.990 no . . C(38) H(38A) 0.990 no . . C(38) H(38B) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Pt(2) Pt(1) Pt(4) 88.761(15) yes . . . Pt(2) Pt(1) O(2) 171.51(15) yes . . . Pt(2) Pt(1) O(7) 85.52(17) yes . . . Pt(2) Pt(1) O(14) 97.33(17) yes . . . Pt(2) Pt(1) N(1) 86.4(2) yes . . . Pt(4) Pt(1) O(2) 84.86(16) yes . . . Pt(4) Pt(1) O(7) 97.53(15) yes . . . Pt(4) Pt(1) O(14) 85.30(16) yes . . . Pt(4) Pt(1) N(1) 169.9(2) yes . . . O(2) Pt(1) O(7) 89.8(3) yes . . . O(2) Pt(1) O(14) 87.7(3) yes . . . O(2) Pt(1) N(1) 100.7(3) yes . . . O(7) Pt(1) O(14) 176.0(3) yes . . . O(7) Pt(1) N(1) 91.0(3) yes . . . O(14) Pt(1) N(1) 86.5(3) yes . . . Pt(1) Pt(2) Pt(3) 89.067(16) yes . . . Pt(1) Pt(2) O(3) 172.12(16) yes . . . Pt(1) Pt(2) O(8) 85.91(16) yes . . . Pt(1) Pt(2) O(9) 95.75(17) yes . . . Pt(1) Pt(2) N(2) 86.3(2) yes . . . Pt(3) Pt(2) O(3) 85.18(16) yes . . . Pt(3) Pt(2) O(8) 97.97(16) yes . . . Pt(3) Pt(2) O(9) 86.29(17) yes . . . Pt(3) Pt(2) N(2) 173.20(19) yes . . . O(3) Pt(2) O(8) 89.6(3) yes . . . O(3) Pt(2) O(9) 89.3(3) yes . . . O(3) Pt(2) N(2) 99.9(3) yes . . . O(8) Pt(2) O(9) 175.5(3) yes . . . O(8) Pt(2) N(2) 86.7(3) yes . . . O(9) Pt(2) N(2) 89.2(3) yes . . . Pt(2) Pt(3) Pt(4) 89.014(16) yes . . . Pt(2) Pt(3) O(4) 86.93(17) yes . . . Pt(2) Pt(3) O(5) 173.66(16) yes . . . Pt(2) Pt(3) O(10) 85.48(15) yes . . . Pt(2) Pt(3) O(11) 95.84(17) yes . . . Pt(4) Pt(3) O(4) 170.66(16) yes . . . Pt(4) Pt(3) O(5) 86.62(17) yes . . . Pt(4) Pt(3) O(10) 98.75(16) yes . . . Pt(4) Pt(3) O(11) 85.63(18) yes . . . O(4) Pt(3) O(5) 98.1(3) yes . . . O(4) Pt(3) O(10) 89.3(3) yes . . . O(4) Pt(3) O(11) 86.4(3) yes . . . O(5) Pt(3) O(10) 90.6(2) yes . . . O(5) Pt(3) O(11) 88.4(3) yes . . . O(10) Pt(3) O(11) 175.5(3) yes . . . Pt(1) Pt(4) Pt(3) 88.968(16) yes . . . Pt(1) Pt(4) O(1) 87.19(16) yes . . . Pt(1) Pt(4) O(6) 172.48(16) yes . . . Pt(1) Pt(4) O(12) 97.62(16) yes . . . Pt(1) Pt(4) O(13) 86.23(16) yes . . . Pt(3) Pt(4) O(1) 175.48(16) yes . . . Pt(3) Pt(4) O(6) 85.58(17) yes . . . Pt(3) Pt(4) O(12) 86.74(17) yes . . . Pt(3) Pt(4) O(13) 94.36(17) yes . . . O(1) Pt(4) O(6) 98.5(3) yes . . . O(1) Pt(4) O(12) 91.4(3) yes . . . O(1) Pt(4) O(13) 87.8(3) yes . . . O(6) Pt(4) O(12) 87.3(3) yes . . . O(6) Pt(4) O(13) 89.0(3) yes . . . O(12) Pt(4) O(13) 176.0(3) yes . . . Pt(4) O(1) C(3) 117.3(6) yes . . . Pt(1) O(2) C(3) 121.3(6) yes . . . Pt(2) O(3) C(1) 119.9(6) yes . . . Pt(3) O(4) C(1) 118.3(6) yes . . . Pt(3) O(5) C(5) 117.2(6) yes . . . Pt(4) O(6) C(5) 118.6(6) yes . . . Pt(1) O(7) C(28) 120.5(6) yes . . . Pt(2) O(8) C(28) 119.3(5) yes . . . Pt(2) O(9) C(30) 121.0(5) yes . . . Pt(3) O(10) C(30) 119.1(5) yes . . . Pt(3) O(11) C(32) 120.8(6) yes . . . Pt(4) O(12) C(32) 117.4(5) yes . . . Pt(4) O(13) C(34) 120.3(6) yes . . . Pt(1) O(14) C(34) 120.8(5) yes . . . Pt(1) N(1) C(7) 120.1(6) yes . . . Pt(1) N(1) C(21) 112.6(6) yes . . . C(7) N(1) C(21) 122.2(7) yes . . . Pt(2) N(2) C(7) 120.7(6) yes . . . Pt(2) N(2) C(8) 117.0(6) yes . . . C(7) N(2) C(8) 120.3(8) yes . . . C(7) N(3) C(15) 120.4(9) yes . . . C(7) N(3) C(18) 118.3(9) yes . . . C(15) N(3) C(18) 121.3(9) yes . . . O(3) C(1) O(4) 126.2(8) yes . . . O(3) C(1) C(2) 117.3(8) yes . . . O(4) C(1) C(2) 116.5(8) yes . . . O(1) C(3) O(2) 126.1(9) yes . . . O(1) C(3) C(4) 115.1(8) yes . . . O(2) C(3) C(4) 118.8(9) yes . . . O(5) C(5) O(6) 127.4(8) yes . . . O(5) C(5) C(6) 115.9(8) yes . . . O(6) C(5) C(6) 116.7(9) yes . . . N(1) C(7) N(2) 119.2(8) yes . . . N(1) C(7) N(3) 120.8(8) yes . . . N(2) C(7) N(3) 120.0(9) yes . . . N(2) C(8) C(9) 121.0(9) yes . . . N(2) C(8) C(13) 120.9(8) yes . . . C(9) C(8) C(13) 117.8(9) yes . . . C(8) C(9) C(10) 120.8(9) yes . . . C(9) C(10) C(11) 121.1(9) yes . . . C(10) C(11) C(12) 118.3(9) yes . . . C(10) C(11) C(14) 123.1(9) yes . . . C(12) C(11) C(14) 118.6(10) yes . . . C(11) C(12) C(13) 120.5(10) yes . . . C(8) C(13) C(12) 121.3(9) yes . . . N(3) C(15) C(16) 114.3(11) yes . . . N(3) C(15) C(17) 118.5(10) yes . . . C(16) C(15) C(17) 113.5(12) yes . . . N(3) C(18) C(19) 112.8(11) yes . . . N(3) C(18) C(20) 115.6(10) yes . . . C(19) C(18) C(20) 111.4(9) yes . . . N(1) C(21) C(22) 119.5(9) yes . . . N(1) C(21) C(26) 120.3(8) yes . . . C(22) C(21) C(26) 119.7(9) yes . . . C(21) C(22) C(23) 117.6(10) yes . . . C(22) C(23) C(24) 123.0(10) yes . . . C(23) C(24) C(25) 117.6(10) yes . . . C(23) C(24) C(27) 121.4(11) yes . . . C(25) C(24) C(27) 121.0(12) yes . . . C(24) C(25) C(26) 121.1(11) yes . . . C(21) C(26) C(25) 120.9(10) yes . . . O(7) C(28) O(8) 124.2(8) yes . . . O(7) C(28) C(29) 118.4(8) yes . . . O(8) C(28) C(29) 117.4(8) yes . . . O(9) C(30) O(10) 125.0(8) yes . . . O(9) C(30) C(31) 116.0(8) yes . . . O(10) C(30) C(31) 118.8(8) yes . . . O(11) C(32) O(12) 125.8(7) yes . . . O(11) C(32) C(33) 115.6(8) yes . . . O(12) C(32) C(33) 118.5(8) yes . . . O(13) C(34) O(14) 124.3(8) yes . . . O(13) C(34) C(35) 118.4(8) yes . . . O(14) C(34) C(35) 117.2(7) yes . . . C(36) C(37) C(38) 101(3) yes . . . C(37) C(38) C(38) 119(4) yes . . 2_666 C(1) C(2) H(2A) 109.469 no . . . C(1) C(2) H(2B) 109.464 no . . . C(1) C(2) H(2C) 109.460 no . . . H(2A) C(2) H(2B) 109.483 no . . . H(2A) C(2) H(2C) 109.476 no . . . H(2B) C(2) H(2C) 109.474 no . . . C(3) C(4) H(4A) 109.477 no . . . C(3) C(4) H(4B) 109.474 no . . . C(3) C(4) H(4C) 109.471 no . . . H(4A) C(4) H(4B) 109.469 no . . . H(4A) C(4) H(4C) 109.467 no . . . H(4B) C(4) H(4C) 109.469 no . . . C(5) C(6) H(6A) 109.473 no . . . C(5) C(6) H(6B) 109.471 no . . . C(5) C(6) H(6C) 109.474 no . . . H(6A) C(6) H(6B) 109.470 no . . . H(6A) C(6) H(6C) 109.472 no . . . H(6B) C(6) H(6C) 109.467 no . . . C(8) C(9) H(9) 119.577 no . . . C(10) C(9) H(9) 119.573 no . . . C(9) C(10) H(10) 119.440 no . . . C(11) C(10) H(10) 119.437 no . . . C(11) C(12) H(12) 119.730 no . . . C(13) C(12) H(12) 119.726 no . . . C(8) C(13) H(13) 119.339 no . . . C(12) C(13) H(13) 119.329 no . . . C(11) C(14) H(14A) 109.463 no . . . C(11) C(14) H(14B) 109.475 no . . . C(11) C(14) H(14C) 109.470 no . . . H(14A) C(14) H(14B) 109.470 no . . . H(14A) C(14) H(14C) 109.470 no . . . H(14B) C(14) H(14C) 109.480 no . . . N(3) C(15) H(15) 102.486 no . . . C(16) C(15) H(15) 102.490 no . . . C(17) C(15) H(15) 102.481 no . . . C(15) C(16) H(16A) 109.468 no . . . C(15) C(16) H(16B) 109.480 no . . . C(15) C(16) H(16C) 109.470 no . . . H(16A) C(16) H(16B) 109.467 no . . . H(16A) C(16) H(16C) 109.469 no . . . H(16B) C(16) H(16C) 109.474 no . . . C(15) C(17) H(17A) 109.466 no . . . C(15) C(17) H(17B) 109.470 no . . . C(15) C(17) H(17C) 109.469 no . . . H(17A) C(17) H(17B) 109.472 no . . . H(17A) C(17) H(17C) 109.467 no . . . H(17B) C(17) H(17C) 109.484 no . . . N(3) C(18) H(18) 105.343 no . . . C(19) C(18) H(18) 105.346 no . . . C(20) C(18) H(18) 105.346 no . . . C(18) C(19) H(19A) 109.473 no . . . C(18) C(19) H(19B) 109.469 no . . . C(18) C(19) H(19C) 109.467 no . . . H(19A) C(19) H(19B) 109.468 no . . . H(19A) C(19) H(19C) 109.471 no . . . H(19B) C(19) H(19C) 109.479 no . . . C(18) C(20) H(20A) 109.469 no . . . C(18) C(20) H(20B) 109.474 no . . . C(18) C(20) H(20C) 109.468 no . . . H(20A) C(20) H(20B) 109.471 no . . . H(20A) C(20) H(20C) 109.475 no . . . H(20B) C(20) H(20C) 109.471 no . . . C(21) C(22) H(22) 121.201 no . . . C(23) C(22) H(22) 121.216 no . . . C(22) C(23) H(23) 118.494 no . . . C(24) C(23) H(23) 118.492 no . . . C(24) C(25) H(25) 119.436 no . . . C(26) C(25) H(25) 119.425 no . . . C(21) C(26) H(26) 119.553 no . . . C(25) C(26) H(26) 119.560 no . . . C(24) C(27) H(27A) 109.472 no . . . C(24) C(27) H(27B) 109.477 no . . . C(24) C(27) H(27C) 109.469 no . . . H(27A) C(27) H(27B) 109.468 no . . . H(27A) C(27) H(27C) 109.462 no . . . H(27B) C(27) H(27C) 109.479 no . . . C(28) C(29) H(29A) 109.481 no . . . C(28) C(29) H(29B) 109.469 no . . . C(28) C(29) H(29C) 109.467 no . . . H(29A) C(29) H(29B) 109.474 no . . . H(29A) C(29) H(29C) 109.469 no . . . H(29B) C(29) H(29C) 109.467 no . . . C(30) C(31) H(31A) 109.477 no . . . C(30) C(31) H(31B) 109.472 no . . . C(30) C(31) H(31C) 109.470 no . . . H(31A) C(31) H(31B) 109.471 no . . . H(31A) C(31) H(31C) 109.472 no . . . H(31B) C(31) H(31C) 109.466 no . . . C(32) C(33) H(33A) 109.475 no . . . C(32) C(33) H(33B) 109.476 no . . . C(32) C(33) H(33C) 109.466 no . . . H(33A) C(33) H(33B) 109.474 no . . . H(33A) C(33) H(33C) 109.475 no . . . H(33B) C(33) H(33C) 109.462 no . . . C(34) C(35) H(35A) 109.465 no . . . C(34) C(35) H(35B) 109.477 no . . . C(34) C(35) H(35C) 109.475 no . . . H(35A) C(35) H(35B) 109.470 no . . . H(35A) C(35) H(35C) 109.472 no . . . H(35B) C(35) H(35C) 109.469 no . . . C(37) C(36) H(36A) 109.471 no . . . C(37) C(36) H(36B) 109.466 no . . . C(37) C(36) H(36C) 109.471 no . . . H(36A) C(36) H(36B) 109.462 no . . . H(36A) C(36) H(36C) 109.478 no . . . H(36B) C(36) H(36C) 109.479 no . . . C(36) C(37) H(37A) 111.574 no . . . C(36) C(37) H(37B) 111.568 no . . . C(38) C(37) H(37A) 111.573 no . . . C(38) C(37) H(37B) 111.560 no . . . H(37A) C(37) H(37B) 109.374 no . . . C(37) C(38) H(38A) 107.530 no . . . C(37) C(38) H(38B) 107.521 no . . . C(38) C(38) H(38A) 107.522 no 2_666 . . C(38) C(38) H(38B) 107.511 no 2_666 . . H(38A) C(38) H(38B) 107.004 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pt(1) C(26) 3.522(9) no . . Pt(2) C(13) 3.509(10) no . . O(2) O(13) 3.375(9) no . . O(2) C(21) 3.492(11) no . . O(2) C(26) 3.135(11) no . . O(2) C(34) 3.315(11) no . . O(3) O(11) 3.544(9) no . . O(3) C(8) 3.393(11) no . . O(3) C(13) 2.990(11) no . . O(4) O(9) 3.427(8) no . . O(4) C(30) 3.333(10) no . . O(5) O(13) 3.578(8) no . . O(6) O(11) 3.335(9) no . . O(6) C(32) 3.261(11) no . . O(7) O(12) 3.092(8) no . . O(7) N(2) 3.265(10) no . . O(7) C(3) 3.574(11) no . . O(7) C(7) 3.386(11) no . . O(8) O(11) 3.039(8) no . . O(8) O(12) 3.010(8) no . . O(8) C(8) 3.058(11) no . . O(8) C(9) 3.391(10) no . . O(8) C(32) 2.916(10) no . . O(9) O(14) 3.005(9) no . . O(9) N(1) 3.470(10) no . . O(9) C(1) 3.404(10) no . . O(9) C(7) 3.364(11) no . . O(10) O(13) 3.007(9) no . . O(10) O(14) 2.990(8) no . . O(10) C(34) 2.848(11) no . . O(10) C(35) 3.525(11) no . . O(11) C(1) 3.331(11) no . . O(11) C(5) 3.342(11) no . . O(12) C(28) 2.975(10) no . . O(13) C(3) 3.315(11) no . . O(13) C(5) 3.442(10) no . . O(14) C(21) 2.834(10) no . . O(14) C(22) 3.012(11) no . . O(14) C(26) 3.438(11) no . . O(14) C(30) 2.896(11) no . . O(14) C(31) 3.549(11) no . . N(1) C(8) 3.580(12) no . . N(1) C(18) 2.918(13) no . . N(2) C(15) 2.918(14) no . . N(2) C(21) 3.595(12) no . . N(2) C(28) 3.165(11) no . . N(3) C(8) 2.873(12) no . . N(3) C(9) 3.260(12) no . . N(3) C(21) 2.888(13) no . . N(3) C(22) 3.276(12) no . . C(7) C(9) 3.006(13) no . . C(7) C(13) 3.548(14) no . . C(7) C(16) 3.41(2) no . . C(7) C(19) 3.471(16) no . . C(7) C(20) 3.594(14) no . . C(7) C(22) 3.060(13) no . . C(7) C(26) 3.549(15) no . . C(8) C(11) 2.796(14) no . . C(8) C(15) 3.054(14) no . . C(8) C(17) 3.391(15) no . . C(8) C(28) 3.448(13) no . . C(9) C(12) 2.733(14) no . . C(9) C(28) 3.359(13) no . . C(9) C(29) 3.563(12) no . . C(10) C(13) 2.731(13) no . . C(13) C(15) 3.529(15) no . . C(15) C(19) 3.25(2) no . . C(15) C(20) 3.20(2) no . . C(16) C(18) 3.33(3) no . . C(16) C(20) 3.26(3) no . . C(17) C(18) 3.24(2) no . . C(17) C(19) 3.19(3) no . . C(18) C(21) 3.028(15) no . . C(18) C(26) 3.540(16) no . . C(20) C(21) 3.314(15) no . . C(20) C(22) 3.548(15) no . . C(21) C(24) 2.809(14) no . . C(22) C(25) 2.786(16) no . . C(23) C(26) 2.747(15) no . . C(28) C(32) 3.314(12) no . . C(30) C(34) 3.200(13) no . . C(36) C(38) 3.55(5) no . 2_666 O(1) C(33) 3.303(11) no . 2_667 O(1) C(35) 3.333(11) no . 2_657 O(4) C(31) 3.175(11) no . 2_557 O(5) C(14) 3.546(13) no . 2_567 O(5) C(31) 3.502(11) no . 2_557 O(6) C(35) 3.227(12) no . 2_657 O(7) C(33) 3.328(11) no . 2_667 O(8) C(2) 3.073(11) no . 2_567 O(10) C(31) 3.338(11) no . 2_557 O(12) C(29) 3.274(10) no . 2_667 O(12) C(33) 3.449(11) no . 2_667 O(13) O(13) 3.327(9) no . 2_657 C(2) O(8) 3.073(11) no . 2_567 C(3) C(33) 3.442(12) no . 2_667 C(14) O(5) 3.546(13) no . 2_567 C(19) C(38) 3.54(4) no . . C(29) O(12) 3.274(10) no . 2_667 C(31) O(4) 3.175(11) no . 2_557 C(31) O(5) 3.502(11) no . 2_557 C(31) O(10) 3.338(11) no . 2_557 C(33) O(1) 3.303(11) no . 2_667 C(33) O(7) 3.328(11) no . 2_667 C(33) O(12) 3.449(11) no . 2_667 C(33) C(3) 3.442(12) no . 2_667 C(35) O(1) 3.333(11) no . 2_657 C(35) O(6) 3.227(12) no . 2_657 C(38) C(19) 3.54(4) no . . Pt(1) H(26) 3.4300 no . . Pt(2) H(13) 3.3509 no . . O(1) H(4A) 2.9962 no . . O(1) H(4B) 2.9819 no . . O(1) H(4C) 2.3881 no . . O(2) H(4A) 2.6412 no . . O(2) H(4B) 2.6376 no . . O(2) H(4C) 3.1637 no . . O(2) H(26) 2.6999 no . . O(3) H(2A) 3.0064 no . . O(3) H(2B) 3.0070 no . . O(3) H(2C) 2.4266 no . . O(3) H(13) 2.5429 no . . O(4) H(2A) 2.6103 no . . O(4) H(2B) 2.6084 no . . O(4) H(2C) 3.1515 no . . O(5) H(6A) 2.6262 no . . O(5) H(6B) 2.6227 no . . O(5) H(6C) 3.1672 no . . O(6) H(6A) 3.0087 no . . O(6) H(6B) 3.0080 no . . O(6) H(6C) 2.4325 no . . O(7) H(9) 3.3885 no . . O(7) H(29A) 2.6297 no . . O(7) H(29B) 2.6259 no . . O(7) H(29C) 3.1637 no . . O(8) H(9) 3.4735 no . . O(8) H(29A) 2.9967 no . . O(8) H(29B) 2.9881 no . . O(8) H(29C) 2.4084 no . . O(8) H(33B) 3.5471 no . . O(9) H(22) 3.1983 no . . O(9) H(31A) 2.5871 no . . O(9) H(31B) 2.5898 no . . O(9) H(31C) 3.1416 no . . O(10) H(31A) 2.9859 no . . O(10) H(31B) 3.0277 no . . O(10) H(31C) 2.4363 no . . O(10) H(35A) 3.2391 no . . O(11) H(33A) 2.4268 no . . O(11) H(33B) 3.0930 no . . O(11) H(33C) 2.8272 no . . O(12) H(29B) 3.4514 no . . O(12) H(33A) 3.1434 no . . O(12) H(33B) 2.5083 no . . O(12) H(33C) 2.8115 no . . O(13) H(35A) 2.6174 no . . O(13) H(35B) 2.6161 no . . O(13) H(35C) 3.1534 no . . O(14) H(22) 3.1241 no . . O(14) H(31A) 3.2228 no . . O(14) H(35A) 3.0010 no . . O(14) H(35B) 2.9809 no . . O(14) H(35C) 2.4010 no . . N(1) H(18) 2.4450 no . . N(1) H(20B) 3.4930 no . . N(1) H(22) 2.6536 no . . N(1) H(26) 2.5861 no . . N(2) H(9) 2.6152 no . . N(2) H(13) 2.6031 no . . N(2) H(15) 2.3888 no . . N(2) H(17B) 3.5649 no . . N(3) H(9) 3.0967 no . . N(3) H(16A) 2.6955 no . . N(3) H(16B) 2.7081 no . . N(3) H(16C) 3.3245 no . . N(3) H(17A) 2.8021 no . . N(3) H(17B) 2.7878 no . . N(3) H(17C) 3.3810 no . . N(3) H(19A) 2.7040 no . . N(3) H(19B) 2.7176 no . . N(3) H(19C) 3.3428 no . . N(3) H(20A) 2.7682 no . . N(3) H(20B) 2.7531 no . . N(3) H(20C) 3.3709 no . . N(3) H(22) 3.1402 no . . C(7) H(9) 2.8160 no . . C(7) H(15) 2.4168 no . . C(7) H(16A) 3.2634 no . . C(7) H(18) 2.4310 no . . C(7) H(19A) 3.3514 no . . C(7) H(20B) 3.5497 no . . C(7) H(22) 2.9113 no . . C(8) H(10) 3.2560 no . . C(8) H(12) 3.2482 no . . C(8) H(15) 2.4967 no . . C(8) H(17B) 2.7953 no . . C(9) H(13) 3.2180 no . . C(9) H(15) 3.4407 no . . C(9) H(17B) 2.8833 no . . C(9) H(19A) 3.0277 no . . C(9) H(29A) 3.1616 no . . C(9) H(29C) 3.5991 no . . C(10) H(12) 3.2171 no . . C(10) H(14A) 2.7836 no . . C(10) H(14B) 2.7795 no . . C(10) H(14C) 3.3005 no . . C(10) H(17B) 3.1824 no . . C(11) H(9) 3.2399 no . . C(11) H(13) 3.2530 no . . C(11) H(17B) 3.4088 no . . C(12) H(10) 3.2193 no . . C(12) H(14A) 3.1211 no . . C(12) H(14B) 3.1089 no . . C(12) H(14C) 2.5156 no . . C(12) H(17B) 3.3009 no . . C(13) H(9) 3.2183 no . . C(13) H(15) 2.7457 no . . C(13) H(17B) 2.9923 no . . C(14) H(10) 2.6858 no . . C(14) H(12) 2.6280 no . . C(15) H(13) 3.5998 no . . C(15) H(18) 3.3766 no . . C(15) H(19A) 3.5459 no . . C(15) H(19B) 2.9762 no . . C(15) H(20A) 2.9336 no . . C(15) H(20B) 3.4566 no . . C(15) H(22) 3.5563 no . . C(16) H(17A) 2.8333 no . . C(16) H(17B) 3.3134 no . . C(16) H(17C) 2.5951 no . . C(16) H(20A) 2.7805 no . . C(16) H(20B) 3.2615 no . . C(16) H(22) 3.1511 no . . C(17) H(16A) 3.3135 no . . C(17) H(16B) 2.8457 no . . C(17) H(16C) 2.5765 no . . C(17) H(19A) 3.4427 no . . C(17) H(19B) 2.5352 no . . C(17) H(20A) 3.4173 no . . C(18) H(9) 3.5241 no . . C(18) H(15) 3.3475 no . . C(18) H(16B) 3.0816 no . . C(18) H(17A) 2.9948 no . . C(18) H(17B) 3.5120 no . . C(19) H(9) 3.2632 no . . C(19) H(17A) 2.6888 no . . C(19) H(17B) 3.2262 no . . C(19) H(20A) 2.7654 no . . C(19) H(20B) 3.3378 no . . C(19) H(20C) 2.6296 no . . C(20) H(16A) 3.5969 no . . C(20) H(16B) 2.6147 no . . C(20) H(17A) 3.4433 no . . C(20) H(19A) 3.3358 no . . C(20) H(19B) 2.7780 no . . C(20) H(19C) 2.6192 no . . C(21) H(18) 2.5428 no . . C(21) H(20B) 2.6995 no . . C(21) H(23) 3.2674 no . . C(21) H(25) 3.2470 no . . C(22) H(16A) 3.0128 no . . C(22) H(18) 3.5164 no . . C(22) H(20B) 2.7332 no . . C(22) H(26) 3.2725 no . . C(22) H(31A) 3.4125 no . . C(22) H(35C) 3.5878 no . . C(23) H(20B) 3.0039 no . . C(23) H(25) 3.2319 no . . C(23) H(27A) 3.1423 no . . C(23) H(27B) 3.1509 no . . C(23) H(27C) 2.5736 no . . C(23) H(35C) 3.5371 no . . C(24) H(20B) 3.2893 no . . C(24) H(22) 3.2953 no . . C(24) H(26) 3.2689 no . . C(25) H(20B) 3.2753 no . . C(25) H(23) 3.2265 no . . C(25) H(27A) 2.7770 no . . C(25) H(27B) 2.7711 no . . C(25) H(27C) 3.3148 no . . C(26) H(18) 2.8043 no . . C(26) H(20B) 3.0135 no . . C(26) H(22) 3.2740 no . . C(27) H(23) 2.6649 no . . C(27) H(25) 2.6751 no . . C(28) H(9) 3.0971 no . . C(28) H(33B) 3.5333 no . . C(29) H(9) 3.2556 no . . C(29) H(33B) 3.3030 no . . C(31) H(22) 3.5604 no . . C(31) H(35A) 3.4363 no . . C(31) H(35C) 3.4214 no . . C(34) H(31A) 3.5590 no . . C(35) H(31A) 3.3888 no . . C(35) H(31C) 3.4678 no . . C(36) H(38A) 2.4392 no . . C(36) H(38B) 2.2796 no . . C(37) H(38A) 2.6137 no . 2_666 C(37) H(38B) 2.6137 no . 2_666 C(38) H(36A) 2.4136 no . . C(38) H(36B) 2.3964 no . . C(38) H(36C) 3.1152 no . . C(38) H(37A) 2.6540 no . 2_666 C(38) H(37B) 2.7722 no . 2_666 H(2C) H(13) 3.5449 no . . H(9) H(10) 2.3214 no . . H(9) H(17B) 3.3114 no . . H(9) H(18) 3.4889 no . . H(9) H(19A) 2.4388 no . . H(9) H(29A) 2.6925 no . . H(9) H(29C) 3.5322 no . . H(10) H(14A) 2.7327 no . . H(10) H(14B) 2.7545 no . . H(10) H(29A) 3.5371 no . . H(12) H(13) 2.3138 no . . H(12) H(14A) 3.2932 no . . H(12) H(14B) 3.2892 no . . H(12) H(14C) 2.2837 no . . H(13) H(15) 2.6670 no . . H(13) H(17B) 3.4586 no . . H(15) H(16A) 2.1849 no . . H(15) H(16B) 2.7735 no . . H(15) H(16C) 2.2945 no . . H(15) H(17A) 2.7917 no . . H(15) H(17B) 2.2172 no . . H(15) H(17C) 2.3020 no . . H(15) H(22) 3.5823 no . . H(16A) H(17C) 3.4286 no . . H(16A) H(20A) 3.3068 no . . H(16A) H(20B) 3.3307 no . . H(16A) H(22) 2.3429 no . . H(16B) H(17A) 2.8412 no . . H(16B) H(17C) 3.0337 no . . H(16B) H(20A) 1.9885 no . . H(16B) H(20B) 2.6424 no . . H(16B) H(20C) 3.4952 no . . H(16B) H(22) 3.3646 no . . H(16C) H(17A) 2.9888 no . . H(16C) H(17B) 3.4241 no . . H(16C) H(17C) 2.2907 no . . H(16C) H(20A) 3.4730 no . . H(17A) H(19A) 3.1316 no . . H(17A) H(19B) 1.8625 no . . H(17A) H(19C) 3.4138 no . . H(17A) H(20A) 2.9060 no . . H(17B) H(19A) 3.1941 no . . H(17B) H(19B) 2.6506 no . . H(17C) H(19B) 3.4001 no . . H(18) H(19A) 2.2818 no . . H(18) H(19B) 2.8277 no . . H(18) H(19C) 2.3359 no . . H(18) H(20A) 2.8278 no . . H(18) H(20B) 2.2903 no . . H(18) H(20C) 2.3257 no . . H(18) H(26) 2.7719 no . . H(19A) H(20C) 3.4920 no . . H(19B) H(20A) 2.6873 no . . H(19B) H(20C) 3.0053 no . . H(19C) H(20A) 2.9705 no . . H(19C) H(20B) 3.4928 no . . H(19C) H(20C) 2.3695 no . . H(20B) H(22) 3.1702 no . . H(20B) H(23) 3.5370 no . . H(20B) H(26) 3.5724 no . . H(22) H(23) 2.3382 no . . H(22) H(31A) 2.7833 no . . H(23) H(27A) 3.3199 no . . H(23) H(27B) 3.3319 no . . H(23) H(27C) 2.3466 no . . H(25) H(26) 2.3256 no . . H(25) H(27A) 2.7268 no . . H(25) H(27B) 2.7158 no . . H(29B) H(33B) 2.8904 no . . H(29C) H(33B) 3.1001 no . . H(31A) H(35A) 3.3239 no . . H(31A) H(35C) 2.8737 no . . H(31C) H(35A) 2.9606 no . . H(31C) H(35C) 3.3161 no . . H(36A) H(37A) 2.8304 no . . H(36A) H(37B) 2.3235 no . . H(36A) H(38A) 2.2014 no . . H(36A) H(38B) 2.5332 no . . H(36B) H(37A) 2.3349 no . . H(36B) H(37B) 2.8302 no . . H(36B) H(38A) 2.7428 no . . H(36B) H(38B) 2.0169 no . . H(36C) H(37A) 2.3381 no . . H(36C) H(37B) 2.3497 no . . H(36C) H(38A) 3.3400 no . . H(36C) H(38B) 3.2053 no . . H(37A) H(38A) 2.8094 no . . H(37A) H(38A) 2.4569 no . 2_666 H(37A) H(38B) 2.3641 no . . H(37A) H(38B) 2.8878 no . 2_666 H(37B) H(38A) 2.2549 no . . H(37B) H(38A) 3.0798 no . 2_666 H(37B) H(38B) 2.8024 no . . H(37B) H(38B) 2.5916 no . 2_666 H(38A) H(38A) 2.7281 no . 2_666 H(38A) H(38B) 2.2156 no . 2_666 H(38B) H(38B) 2.7280 no . 2_666 Pt(3) H(31B) 3.5670 no . 2_557 Pt(3) H(31C) 3.4644 no . 2_557 Pt(4) H(29B) 3.5778 no . 2_667 Pt(4) H(33B) 3.5118 no . 2_667 Pt(4) H(35B) 3.3771 no . 2_657 O(1) H(2B) 3.4504 no . 1_655 O(1) H(29C) 3.5259 no . 2_667 O(1) H(33A) 3.2682 no . 2_667 O(1) H(33B) 2.6083 no . 2_667 O(1) H(33C) 3.5860 no . 2_667 O(1) H(35A) 2.8956 no . 2_657 O(1) H(35B) 2.9145 no . 2_657 O(2) H(6A) 3.5423 no . 2_657 O(2) H(33B) 3.5809 no . 2_667 O(2) H(33C) 3.5816 no . 2_667 O(2) H(36C) 3.4735 no . 2_666 O(3) H(2A) 3.1337 no . 2_567 O(3) H(2C) 3.4122 no . 2_567 O(4) H(14B) 3.2461 no . 2_567 O(4) H(14C) 3.4224 no . 2_567 O(4) H(31A) 3.5093 no . 2_557 O(4) H(31B) 3.2884 no . 2_557 O(4) H(31C) 2.3542 no . 2_557 O(5) H(4B) 3.2450 no . 2_657 O(5) H(14B) 3.5053 no . 2_567 O(5) H(14C) 2.7486 no . 2_567 O(5) H(31B) 2.7000 no . 2_557 O(5) H(31C) 3.5369 no . 2_557 O(6) H(29B) 3.0985 no . 2_667 O(6) H(35B) 2.2526 no . 2_657 O(7) H(33B) 3.0682 no . 2_667 O(7) H(33C) 2.7021 no . 2_667 O(7) H(36C) 2.8740 no . 2_666 O(7) H(37B) 3.3887 no . 2_666 O(8) H(2A) 2.5908 no . 2_567 O(8) H(2B) 3.4152 no . 2_567 O(8) H(2C) 2.7819 no . 2_567 O(10) H(31B) 2.9903 no . 2_557 O(10) H(31C) 2.9155 no . 2_557 O(11) H(2C) 3.1890 no . 2_567 O(11) H(12) 2.9092 no . 2_567 O(11) H(14C) 3.5382 no . 2_567 O(12) H(29B) 2.3255 no . 2_667 O(12) H(29C) 3.5605 no . 2_667 O(12) H(33B) 2.5453 no . 2_667 O(13) H(35B) 3.5474 no . 2_657 C(1) H(4C) 3.5207 no . 1_455 C(1) H(31C) 3.2540 no . 2_557 C(2) H(4C) 3.3617 no . 1_455 C(2) H(29C) 2.7618 no . 2_567 C(2) H(33A) 3.1350 no . 2_567 C(2) H(35A) 3.4192 no . 2_557 C(3) H(6A) 3.5886 no . 2_657 C(3) H(33A) 3.2728 no . 2_667 C(3) H(33B) 3.0455 no . 2_667 C(3) H(33C) 3.4467 no . 2_667 C(4) H(6A) 3.0396 no . 2_657 C(4) H(33A) 3.3626 no . 2_667 C(4) H(35A) 3.5960 no . 2_657 C(5) H(4B) 3.1660 no . 2_657 C(5) H(14C) 3.4246 no . 2_567 C(5) H(35B) 3.2356 no . 2_657 C(6) H(4B) 2.9347 no . 2_657 C(6) H(20C) 3.2044 no . 1_556 C(6) H(25) 3.4798 no . 2_657 C(6) H(27A) 3.5792 no . 2_657 C(6) H(35B) 3.5777 no . 2_657 C(8) H(2A) 3.3887 no . 2_567 C(9) H(2A) 3.5056 no . 2_567 C(10) H(2A) 3.4689 no . 2_567 C(10) H(17A) 3.2679 no . 2_566 C(11) H(2A) 3.2846 no . 2_567 C(11) H(17A) 3.4265 no . 2_566 C(11) H(19B) 3.5215 no . 2_566 C(12) H(2A) 3.1405 no . 2_567 C(13) H(2A) 3.2034 no . 2_567 C(14) H(17A) 3.4650 no . 2_566 C(14) H(19B) 3.4116 no . 2_566 C(14) H(20A) 3.2505 no . 2_566 C(14) H(31A) 3.0601 no . 1_565 C(14) H(31B) 3.5468 no . 1_565 C(16) H(16B) 3.3013 no . 2_556 C(16) H(23) 3.2901 no . 2_556 C(18) H(37B) 3.3470 no . 2_666 C(19) H(14A) 3.3891 no . 2_566 C(19) H(36B) 3.4911 no . . C(19) H(37B) 3.1109 no . 2_666 C(19) H(38A) 3.5131 no . 2_666 C(19) H(38B) 2.6308 no . . C(20) H(6B) 3.2887 no . 1_554 C(20) H(14A) 3.1101 no . 2_566 C(23) H(10) 3.5868 no . 1_545 C(23) H(16B) 3.5288 no . 2_556 C(23) H(16C) 3.1161 no . 2_556 C(24) H(6C) 3.4016 no . 2_657 C(24) H(16C) 3.5737 no . 2_556 C(24) H(25) 3.5729 no . 2_656 C(25) H(6C) 3.1789 no . 2_657 C(25) H(25) 3.0176 no . 2_656 C(25) H(27B) 3.5106 no . 2_656 C(26) H(27B) 3.3900 no . 2_656 C(27) H(17C) 3.5926 no . 2_556 C(27) H(36A) 3.3465 no . 1_545 C(27) H(38A) 2.8758 no . 1_545 C(28) H(2A) 3.3858 no . 2_567 C(28) H(33B) 3.4815 no . 2_667 C(28) H(33C) 3.2531 no . 2_667 C(29) H(2A) 3.3780 no . 2_567 C(29) H(2B) 3.2886 no . 2_567 C(29) H(33C) 3.1265 no . 2_667 C(29) H(35B) 3.5946 no . 1_565 C(30) H(31C) 3.3700 no . 2_557 C(31) H(14B) 2.7335 no . 1_545 C(32) H(2C) 3.2943 no . 2_567 C(32) H(29B) 2.7471 no . 2_667 C(33) H(2C) 2.9758 no . 2_567 C(33) H(12) 3.5783 no . 2_567 C(33) H(29B) 2.8687 no . 2_667 C(33) H(36C) 3.0754 no . 1_556 C(35) H(2B) 3.2308 no . 2_557 C(35) H(29C) 3.3939 no . 1_545 C(36) H(19C) 3.5535 no . . C(36) H(26) 3.5837 no . 2_666 C(36) H(27B) 3.5732 no . 1_565 C(36) H(33C) 3.0900 no . 1_554 C(37) H(9) 3.5368 no . 2_666 C(37) H(18) 3.5098 no . 2_666 C(37) H(19A) 3.2266 no . 2_666 C(37) H(19C) 3.4522 no . . C(37) H(29A) 3.4366 no . 2_666 C(38) H(19A) 3.1852 no . . C(38) H(19A) 3.4064 no . 2_666 C(38) H(19C) 2.9766 no . . C(38) H(19C) 3.3393 no . 2_666 C(38) H(27A) 3.4011 no . 1_565 C(38) H(27C) 3.5960 no . 1_565 H(2A) O(3) 3.1337 no . 2_567 H(2A) O(8) 2.5908 no . 2_567 H(2A) C(8) 3.3887 no . 2_567 H(2A) C(9) 3.5056 no . 2_567 H(2A) C(10) 3.4689 no . 2_567 H(2A) C(11) 3.2846 no . 2_567 H(2A) C(12) 3.1405 no . 2_567 H(2A) C(13) 3.2034 no . 2_567 H(2A) C(28) 3.3858 no . 2_567 H(2A) C(29) 3.3780 no . 2_567 H(2A) H(12) 3.5352 no . 2_567 H(2A) H(29C) 2.6277 no . 2_567 H(2B) O(1) 3.4504 no . 1_455 H(2B) O(8) 3.4152 no . 2_567 H(2B) C(29) 3.2886 no . 2_567 H(2B) C(35) 3.2308 no . 2_557 H(2B) H(4C) 2.8192 no . 1_455 H(2B) H(29C) 2.3244 no . 2_567 H(2B) H(31C) 3.3280 no . 2_557 H(2B) H(33A) 3.2393 no . 2_567 H(2B) H(33B) 3.5998 no . 2_567 H(2B) H(35A) 2.4544 no . 2_557 H(2B) H(35B) 3.5163 no . 2_557 H(2B) H(35C) 3.3110 no . 2_557 H(2C) O(3) 3.4122 no . 2_567 H(2C) O(8) 2.7819 no . 2_567 H(2C) O(11) 3.1890 no . 2_567 H(2C) C(32) 3.2943 no . 2_567 H(2C) C(33) 2.9758 no . 2_567 H(2C) H(4C) 3.3474 no . 1_455 H(2C) H(29C) 2.8907 no . 2_567 H(2C) H(33A) 2.2627 no . 2_567 H(2C) H(33B) 3.1370 no . 2_567 H(4A) H(6A) 3.4351 no . 2_657 H(4A) H(13) 3.1173 no . 1_655 H(4A) H(33A) 2.9968 no . 2_667 H(4B) O(5) 3.2450 no . 2_657 H(4B) C(5) 3.1660 no . 2_657 H(4B) C(6) 2.9347 no . 2_657 H(4B) H(6A) 2.1052 no . 2_657 H(4B) H(6C) 3.4323 no . 2_657 H(4B) H(31B) 3.4571 no . 1_655 H(4C) C(1) 3.5207 no . 1_655 H(4C) C(2) 3.3617 no . 1_655 H(4C) H(2B) 2.8192 no . 1_655 H(4C) H(2C) 3.3474 no . 1_655 H(4C) H(33A) 3.3081 no . 2_667 H(4C) H(35A) 2.8286 no . 2_657 H(6A) O(2) 3.5423 no . 2_657 H(6A) C(3) 3.5886 no . 2_657 H(6A) C(4) 3.0396 no . 2_657 H(6A) H(4A) 3.4351 no . 2_657 H(6A) H(4B) 2.1052 no . 2_657 H(6A) H(20C) 3.3029 no . 1_556 H(6A) H(25) 3.2546 no . 2_657 H(6B) C(20) 3.2887 no . 1_556 H(6B) H(14C) 3.0098 no . 2_567 H(6B) H(19C) 3.4846 no . 1_556 H(6B) H(20A) 3.4817 no . 1_556 H(6B) H(20C) 2.3691 no . 1_556 H(6B) H(25) 3.5494 no . 2_657 H(6B) H(27A) 3.3373 no . 2_657 H(6C) C(24) 3.4016 no . 2_657 H(6C) C(25) 3.1789 no . 2_657 H(6C) H(4B) 3.4323 no . 2_657 H(6C) H(20C) 3.5920 no . 1_556 H(6C) H(25) 3.0785 no . 2_657 H(6C) H(27A) 2.9385 no . 2_657 H(6C) H(35B) 3.0062 no . 2_657 H(6C) H(35C) 3.4938 no . 2_657 H(9) C(37) 3.5368 no . 2_666 H(9) H(37A) 3.4995 no . 2_666 H(9) H(37B) 2.7202 no . 2_666 H(10) C(23) 3.5868 no . 1_565 H(10) H(17A) 3.0163 no . 2_566 H(10) H(17C) 3.3514 no . 2_566 H(10) H(23) 2.8157 no . 1_565 H(10) H(27C) 3.0895 no . 1_565 H(12) O(11) 2.9092 no . 2_567 H(12) C(33) 3.5783 no . 2_567 H(12) H(2A) 3.5352 no . 2_567 H(12) H(33A) 3.0616 no . 2_567 H(12) H(33C) 3.5428 no . 2_567 H(12) H(36B) 3.3069 no . 2_566 H(13) H(4A) 3.1173 no . 1_455 H(13) H(33A) 3.3590 no . 2_567 H(14A) C(19) 3.3891 no . 2_566 H(14A) C(20) 3.1101 no . 2_566 H(14A) H(16B) 3.3726 no . 2_566 H(14A) H(17A) 2.7030 no . 2_566 H(14A) H(19B) 2.7490 no . 2_566 H(14A) H(19C) 3.3907 no . 2_566 H(14A) H(20A) 2.3475 no . 2_566 H(14A) H(20C) 3.1535 no . 2_566 H(14A) H(23) 3.3093 no . 1_565 H(14A) H(31A) 3.4190 no . 1_565 H(14B) O(4) 3.2461 no . 2_567 H(14B) O(5) 3.5053 no . 2_567 H(14B) C(31) 2.7335 no . 1_565 H(14B) H(23) 3.4392 no . 1_565 H(14B) H(31A) 2.1180 no . 1_565 H(14B) H(31B) 2.8267 no . 1_565 H(14B) H(31C) 2.8443 no . 1_565 H(14C) O(4) 3.4224 no . 2_567 H(14C) O(5) 2.7486 no . 2_567 H(14C) O(11) 3.5382 no . 2_567 H(14C) C(5) 3.4246 no . 2_567 H(14C) H(6B) 3.0098 no . 2_567 H(14C) H(19B) 3.5867 no . 2_566 H(14C) H(20A) 3.4368 no . 2_566 H(14C) H(20C) 3.5789 no . 2_566 H(14C) H(31A) 3.4002 no . 1_565 H(14C) H(31B) 3.4324 no . 1_565 H(16A) H(16B) 3.0205 no . 2_556 H(16A) H(20A) 3.3930 no . 2_556 H(16B) C(16) 3.3013 no . 2_556 H(16B) C(23) 3.5288 no . 2_556 H(16B) H(14A) 3.3726 no . 2_566 H(16B) H(16A) 3.0205 no . 2_556 H(16B) H(16B) 2.8341 no . 2_556 H(16B) H(16C) 3.5599 no . 2_556 H(16B) H(23) 2.9941 no . 2_556 H(16C) C(23) 3.1161 no . 2_556 H(16C) C(24) 3.5737 no . 2_556 H(16C) H(16B) 3.5599 no . 2_556 H(16C) H(20B) 3.2377 no . 2_556 H(16C) H(23) 2.7259 no . 2_556 H(16C) H(27C) 3.2702 no . 2_556 H(17A) C(10) 3.2679 no . 2_566 H(17A) C(11) 3.4265 no . 2_566 H(17A) C(14) 3.4650 no . 2_566 H(17A) H(10) 3.0163 no . 2_566 H(17A) H(14A) 2.7030 no . 2_566 H(17A) H(17B) 3.3221 no . 2_566 H(17A) H(23) 3.5060 no . 2_556 H(17B) H(17A) 3.3221 no . 2_566 H(17B) H(17B) 3.4058 no . 2_566 H(17B) H(19B) 3.2881 no . 2_566 H(17C) C(27) 3.5926 no . 2_556 H(17C) H(10) 3.3514 no . 2_566 H(17C) H(23) 3.2316 no . 2_556 H(17C) H(27C) 2.7323 no . 2_556 H(18) C(37) 3.5098 no . 2_666 H(18) H(36A) 3.5827 no . 2_666 H(18) H(37B) 2.7016 no . 2_666 H(18) H(38A) 3.1907 no . 2_666 H(19A) C(37) 3.2266 no . 2_666 H(19A) C(38) 3.1852 no . . H(19A) C(38) 3.4064 no . 2_666 H(19A) H(36B) 3.5254 no . . H(19A) H(37A) 3.5928 no . 2_666 H(19A) H(37B) 2.4611 no . 2_666 H(19A) H(38A) 3.3700 no . 2_666 H(19A) H(38B) 2.2898 no . . H(19B) C(11) 3.5215 no . 2_566 H(19B) C(14) 3.4116 no . 2_566 H(19B) H(14A) 2.7490 no . 2_566 H(19B) H(14C) 3.5867 no . 2_566 H(19B) H(17B) 3.2881 no . 2_566 H(19B) H(38B) 3.2446 no . . H(19C) C(36) 3.5535 no . . H(19C) C(37) 3.4522 no . . H(19C) C(38) 2.9766 no . . H(19C) C(38) 3.3393 no . 2_666 H(19C) H(6B) 3.4846 no . 1_554 H(19C) H(14A) 3.3907 no . 2_566 H(19C) H(36B) 2.8132 no . . H(19C) H(37A) 3.2183 no . . H(19C) H(37B) 3.2247 no . 2_666 H(19C) H(38A) 2.9743 no . 2_666 H(19C) H(38B) 2.1447 no . . H(20A) C(14) 3.2505 no . 2_566 H(20A) H(6B) 3.4817 no . 1_554 H(20A) H(14A) 2.3475 no . 2_566 H(20A) H(14C) 3.4368 no . 2_566 H(20A) H(16A) 3.3930 no . 2_556 H(20B) H(16C) 3.2377 no . 2_556 H(20C) C(6) 3.2044 no . 1_554 H(20C) H(6A) 3.3029 no . 1_554 H(20C) H(6B) 2.3691 no . 1_554 H(20C) H(6C) 3.5920 no . 1_554 H(20C) H(14A) 3.1535 no . 2_566 H(20C) H(14C) 3.5789 no . 2_566 H(20C) H(25) 3.5361 no . 2_656 H(20C) H(27A) 3.5833 no . 2_656 H(23) C(16) 3.2901 no . 2_556 H(23) H(10) 2.8157 no . 1_545 H(23) H(14A) 3.3093 no . 1_545 H(23) H(14B) 3.4392 no . 1_545 H(23) H(16B) 2.9941 no . 2_556 H(23) H(16C) 2.7259 no . 2_556 H(23) H(17A) 3.5060 no . 2_556 H(23) H(17C) 3.2316 no . 2_556 H(25) C(6) 3.4798 no . 2_657 H(25) C(24) 3.5729 no . 2_656 H(25) C(25) 3.0176 no . 2_656 H(25) H(6A) 3.2546 no . 2_657 H(25) H(6B) 3.5494 no . 2_657 H(25) H(6C) 3.0785 no . 2_657 H(25) H(20C) 3.5361 no . 2_656 H(25) H(25) 2.5840 no . 2_656 H(25) H(27B) 3.0490 no . 2_656 H(26) C(36) 3.5837 no . 2_666 H(26) H(27B) 2.8273 no . 2_656 H(26) H(36A) 2.7735 no . 2_666 H(27A) C(6) 3.5792 no . 2_657 H(27A) C(38) 3.4011 no . 1_545 H(27A) H(6B) 3.3373 no . 2_657 H(27A) H(6C) 2.9385 no . 2_657 H(27A) H(20C) 3.5833 no . 2_656 H(27A) H(36A) 3.5734 no . 1_545 H(27A) H(37A) 2.9731 no . 2_656 H(27A) H(38A) 2.4878 no . 1_545 H(27A) H(38B) 3.5564 no . 1_545 H(27B) C(25) 3.5106 no . 2_656 H(27B) C(26) 3.3900 no . 2_656 H(27B) C(36) 3.5732 no . 1_545 H(27B) H(25) 3.0490 no . 2_656 H(27B) H(26) 2.8273 no . 2_656 H(27B) H(36A) 2.6652 no . 1_545 H(27B) H(38A) 2.7475 no . 1_545 H(27C) C(38) 3.5960 no . 1_545 H(27C) H(10) 3.0895 no . 1_545 H(27C) H(16C) 3.2702 no . 2_556 H(27C) H(17C) 2.7323 no . 2_556 H(27C) H(36A) 3.3318 no . 1_545 H(27C) H(38A) 2.9153 no . 1_545 H(27C) H(38B) 3.3274 no . 1_545 H(29A) C(37) 3.4366 no . 2_666 H(29A) H(33C) 3.2928 no . 2_667 H(29A) H(35B) 3.5920 no . 1_565 H(29A) H(36C) 3.3794 no . 2_666 H(29A) H(37A) 2.9291 no . 2_666 H(29A) H(37B) 3.2159 no . 2_666 H(29B) Pt(4) 3.5778 no . 2_667 H(29B) O(6) 3.0985 no . 2_667 H(29B) O(12) 2.3255 no . 2_667 H(29B) C(32) 2.7471 no . 2_667 H(29B) C(33) 2.8687 no . 2_667 H(29B) H(33B) 2.9462 no . 2_667 H(29B) H(33C) 2.4895 no . 2_667 H(29B) H(35B) 3.5220 no . 1_565 H(29B) H(36C) 3.5981 no . 2_666 H(29C) O(1) 3.5259 no . 2_667 H(29C) O(12) 3.5605 no . 2_667 H(29C) C(2) 2.7618 no . 2_567 H(29C) C(35) 3.3939 no . 1_565 H(29C) H(2A) 2.6277 no . 2_567 H(29C) H(2B) 2.3244 no . 2_567 H(29C) H(2C) 2.8907 no . 2_567 H(29C) H(35A) 3.1830 no . 1_565 H(29C) H(35B) 3.1034 no . 1_565 H(29C) H(35C) 3.3293 no . 1_565 H(31A) O(4) 3.5093 no . 2_557 H(31A) C(14) 3.0601 no . 1_545 H(31A) H(14A) 3.4190 no . 1_545 H(31A) H(14B) 2.1180 no . 1_545 H(31A) H(14C) 3.4002 no . 1_545 H(31B) Pt(3) 3.5670 no . 2_557 H(31B) O(4) 3.2884 no . 2_557 H(31B) O(5) 2.7000 no . 2_557 H(31B) O(10) 2.9903 no . 2_557 H(31B) C(14) 3.5468 no . 1_545 H(31B) H(4B) 3.4571 no . 1_455 H(31B) H(14B) 2.8267 no . 1_545 H(31B) H(14C) 3.4324 no . 1_545 H(31C) Pt(3) 3.4644 no . 2_557 H(31C) O(4) 2.3542 no . 2_557 H(31C) O(5) 3.5369 no . 2_557 H(31C) O(10) 2.9155 no . 2_557 H(31C) C(1) 3.2540 no . 2_557 H(31C) C(30) 3.3700 no . 2_557 H(31C) H(2B) 3.3280 no . 2_557 H(31C) H(14B) 2.8443 no . 1_545 H(33A) O(1) 3.2682 no . 2_667 H(33A) C(2) 3.1350 no . 2_567 H(33A) C(3) 3.2728 no . 2_667 H(33A) C(4) 3.3626 no . 2_667 H(33A) H(2B) 3.2393 no . 2_567 H(33A) H(2C) 2.2627 no . 2_567 H(33A) H(4A) 2.9968 no . 2_667 H(33A) H(4C) 3.3081 no . 2_667 H(33A) H(12) 3.0616 no . 2_567 H(33A) H(13) 3.3590 no . 2_567 H(33A) H(36C) 3.2771 no . 1_556 H(33B) Pt(4) 3.5118 no . 2_667 H(33B) O(1) 2.6083 no . 2_667 H(33B) O(2) 3.5809 no . 2_667 H(33B) O(7) 3.0682 no . 2_667 H(33B) O(12) 2.5453 no . 2_667 H(33B) C(3) 3.0455 no . 2_667 H(33B) C(28) 3.4815 no . 2_667 H(33B) H(2B) 3.5998 no . 2_567 H(33B) H(2C) 3.1370 no . 2_567 H(33B) H(29B) 2.9462 no . 2_667 H(33B) H(33B) 3.5333 no . 2_667 H(33B) H(36C) 3.5984 no . 1_556 H(33C) O(1) 3.5860 no . 2_667 H(33C) O(2) 3.5816 no . 2_667 H(33C) O(7) 2.7021 no . 2_667 H(33C) C(3) 3.4467 no . 2_667 H(33C) C(28) 3.2531 no . 2_667 H(33C) C(29) 3.1265 no . 2_667 H(33C) C(36) 3.0900 no . 1_556 H(33C) H(12) 3.5428 no . 2_567 H(33C) H(29A) 3.2928 no . 2_667 H(33C) H(29B) 2.4895 no . 2_667 H(33C) H(36B) 3.3268 no . 1_556 H(33C) H(36C) 2.1542 no . 1_556 H(35A) O(1) 2.8956 no . 2_657 H(35A) C(2) 3.4192 no . 2_557 H(35A) C(4) 3.5960 no . 2_657 H(35A) H(2B) 2.4544 no . 2_557 H(35A) H(4C) 2.8286 no . 2_657 H(35A) H(29C) 3.1830 no . 1_545 H(35B) Pt(4) 3.3771 no . 2_657 H(35B) O(1) 2.9145 no . 2_657 H(35B) O(6) 2.2526 no . 2_657 H(35B) O(13) 3.5474 no . 2_657 H(35B) C(5) 3.2356 no . 2_657 H(35B) C(6) 3.5777 no . 2_657 H(35B) C(29) 3.5946 no . 1_545 H(35B) H(2B) 3.5163 no . 2_557 H(35B) H(6C) 3.0062 no . 2_657 H(35B) H(29A) 3.5920 no . 1_545 H(35B) H(29B) 3.5220 no . 1_545 H(35B) H(29C) 3.1034 no . 1_545 H(35C) H(2B) 3.3110 no . 2_557 H(35C) H(6C) 3.4938 no . 2_657 H(35C) H(29C) 3.3293 no . 1_545 H(36A) C(27) 3.3465 no . 1_565 H(36A) H(18) 3.5827 no . 2_666 H(36A) H(26) 2.7735 no . 2_666 H(36A) H(27A) 3.5734 no . 1_565 H(36A) H(27B) 2.6652 no . 1_565 H(36A) H(27C) 3.3318 no . 1_565 H(36B) C(19) 3.4911 no . . H(36B) H(12) 3.3069 no . 2_566 H(36B) H(19A) 3.5254 no . . H(36B) H(19C) 2.8132 no . . H(36B) H(33C) 3.3268 no . 1_554 H(36C) O(2) 3.4735 no . 2_666 H(36C) O(7) 2.8740 no . 2_666 H(36C) C(33) 3.0754 no . 1_554 H(36C) H(29A) 3.3794 no . 2_666 H(36C) H(29B) 3.5981 no . 2_666 H(36C) H(33A) 3.2771 no . 1_554 H(36C) H(33B) 3.5984 no . 1_554 H(36C) H(33C) 2.1542 no . 1_554 H(37A) H(9) 3.4995 no . 2_666 H(37A) H(19A) 3.5928 no . 2_666 H(37A) H(19C) 3.2183 no . . H(37A) H(27A) 2.9731 no . 2_656 H(37A) H(29A) 2.9291 no . 2_666 H(37B) O(7) 3.3887 no . 2_666 H(37B) C(18) 3.3470 no . 2_666 H(37B) C(19) 3.1109 no . 2_666 H(37B) H(9) 2.7202 no . 2_666 H(37B) H(18) 2.7016 no . 2_666 H(37B) H(19A) 2.4611 no . 2_666 H(37B) H(19C) 3.2247 no . 2_666 H(37B) H(29A) 3.2159 no . 2_666 H(38A) C(19) 3.5131 no . 2_666 H(38A) C(27) 2.8758 no . 1_565 H(38A) H(18) 3.1907 no . 2_666 H(38A) H(19A) 3.3700 no . 2_666 H(38A) H(19C) 2.9743 no . 2_666 H(38A) H(27A) 2.4878 no . 1_565 H(38A) H(27B) 2.7475 no . 1_565 H(38A) H(27C) 2.9153 no . 1_565 H(38B) C(19) 2.6308 no . . H(38B) H(19A) 2.2898 no . . H(38B) H(19B) 3.2446 no . . H(38B) H(19C) 2.1447 no . . H(38B) H(27A) 3.5564 no . 1_565 H(38B) H(27C) 3.3274 no . 1_565 data_complex_13 _database_code_depnum_ccdc_archive 'CCDC 910750' #TrackingRef 'web_deposit_cif_file_0_shinjitanaka_1352859448.crystals_CCDC.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C87.64 H111.60 Cl9 N4 O28.66 Pt8' _chemical_formula_moiety 'C87.64 H111.60 Cl9 N4 O28.66 Pt8' _chemical_formula_weight 3559.49 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.3807(7) _cell_length_b 15.6662(9) _cell_length_c 18.7973(11) _cell_angle_alpha 64.852(2) _cell_angle_beta 80.337(2) _cell_angle_gamma 82.213(2) _cell_volume 3245.0(4) _cell_formula_units_Z 1 _cell_measurement_reflns_used 29930 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour red _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.821 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1671.72 _exptl_absorpt_coefficient_mu 8.797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.079 _exptl_absorpt_correction_T_max 0.644 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 50725 _diffrn_reflns_av_R_equivalents 0.1335 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14665 _reflns_number_gt 9927 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0863 _refine_ls_wR_factor_ref 0.2435 _refine_ls_number_restraints 74 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 14665 _refine_ls_number_parameters 647 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+33.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 4.220 _refine_diff_density_min -3.650 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.7033 8.3905 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.40357(5) 0.17550(4) 0.10304(3) 0.03750(17) Uani 1.0 2 d . . . Pt2 Pt 0.53782(5) 0.15242(5) 0.19644(3) 0.03997(18) Uani 1.0 2 d . . . Pt3 Pt 0.68437(5) 0.21357(5) 0.08065(4) 0.0446(2) Uani 1.0 2 d . . . Pt4 Pt 0.53906(5) 0.27051(5) -0.00949(4) 0.04356(19) Uani 1.0 2 d . . . Cl1 Cl 0.3729(6) 0.4989(5) 0.3024(4) 0.095(2) Uani 1.0 2 d . . . Cl2 Cl 0.5482(6) 0.6034(7) 0.2998(4) 0.111(3) Uani 1.0 2 d . . . Cl3 Cl 0.3380(6) 0.7015(5) 0.2579(5) 0.106(3) Uani 1.0 2 d . . . Cl4 Cl 0.8766(14) 0.3114(13) 0.2311(9) 0.144(7) Uiso 0.5000 2 d . . . Cl5 Cl 0.8855(14) 0.4741(12) 0.0790(10) 0.145(7) Uiso 0.5000 2 d . . . Cl6 Cl 1.0675(12) 0.3359(13) 0.1187(10) 0.132(6) Uiso 0.5000 2 d . . . O1 O 0.4097(10) 0.3081(9) -0.0861(7) 0.054(3) Uani 1.0 2 d . . . O2 O 0.3027(9) 0.1994(8) 0.0098(6) 0.044(3) Uani 1.0 2 d . . . O3 O 0.6701(9) 0.1157(10) 0.2678(7) 0.056(4) Uani 1.0 2 d . . . O4 O 0.8021(9) 0.1503(10) 0.1621(8) 0.058(4) Uani 1.0 2 d . . . O5 O 0.8027(9) 0.2864(10) -0.0235(8) 0.051(3) Uani 1.0 2 d . . . O6 O 0.6644(11) 0.3573(9) -0.1033(8) 0.062(4) Uani 1.0 2 d . . . O7 O 0.4638(9) 0.0501(8) 0.1058(6) 0.039(3) Uani 1.0 2 d . . . O8 O 0.5547(8) 0.0184(8) 0.2101(6) 0.043(3) Uani 1.0 2 d . . . O9 O 0.5207(8) 0.2846(8) 0.1910(7) 0.047(3) Uani 1.0 2 d . . . O10 O 0.6737(9) 0.3273(9) 0.1044(8) 0.055(4) Uani 1.0 2 d . . . O11 O 0.7087(8) 0.1009(8) 0.0533(7) 0.043(3) Uani 1.0 2 d . . . O12 O 0.5978(9) 0.1672(8) -0.0430(6) 0.042(3) Uani 1.0 2 d . . . O13 O 0.4750(10) 0.3804(8) 0.0175(7) 0.055(4) Uani 1.0 2 d . . . O14 O 0.3336(9) 0.2976(9) 0.1017(7) 0.051(3) Uani 1.0 2 d . . . O15 O 0.125(3) 0.694(3) 0.464(3) 0.079(11) Uani 0.3300 2 d . . . N1 N 0.2956(10) 0.1024(10) 0.2069(8) 0.041(3) Uani 1.0 2 d . . . N2 N 0.4037(9) 0.1234(10) 0.2870(8) 0.040(4) Uani 1.0 2 d . . . C1 C 0.3127(12) 0.1007(11) 0.2751(8) 0.033(3) Uani 1.0 2 d . . . C2 C 0.2188(13) 0.0713(13) 0.3426(9) 0.047(4) Uani 1.0 2 d . . . C3 C 0.1147(12) 0.1229(14) 0.3323(10) 0.055(5) Uani 1.0 2 d . . . C4 C 0.0323(13) 0.0936(15) 0.3975(9) 0.053(5) Uani 1.0 2 d . . . C5 C 0.0472(13) 0.0153(13) 0.4665(8) 0.044(4) Uani 1.0 2 d . . . C6 C 0.1498(13) -0.0353(15) 0.4752(11) 0.059(5) Uani 1.0 2 d . . . C7 C 0.2327(14) -0.0054(15) 0.4132(10) 0.058(5) Uani 1.0 2 d . . . C8 C 0.4054(12) 0.1499(12) 0.3493(8) 0.039(4) Uani 1.0 2 d . . . C9 C 0.3301(14) 0.2236(12) 0.3587(9) 0.046(4) Uani 1.0 2 d . . . C10 C 0.3358(15) 0.2448(14) 0.4214(11) 0.057(5) Uani 1.0 2 d . . . C11 C 0.4120(17) 0.1994(16) 0.4761(11) 0.063(6) Uani 1.0 2 d . . . C12 C 0.4845(16) 0.1315(16) 0.4639(11) 0.063(5) Uani 1.0 2 d . . . C13 C 0.4806(14) 0.1083(13) 0.4017(9) 0.051(5) Uani 1.0 2 d . . . C14 C 0.410(2) 0.2270(17) 0.5469(13) 0.079(7) Uani 1.0 2 d . . . C15 C 0.504(3) 0.1795(19) 0.5929(13) 0.097(9) Uani 1.0 2 d . . . C16 C 0.417(4) 0.3341(19) 0.5166(16) 0.18(2) Uani 1.0 2 d . . . C17 C 0.311(3) 0.187(3) 0.6057(16) 0.159(16) Uani 1.0 2 d . . . C18 C 0.2193(12) 0.0446(11) 0.2024(8) 0.038(4) Uani 1.0 2 d . . . C19 C 0.1371(12) 0.0867(12) 0.1508(9) 0.040(4) Uani 1.0 2 d . . . C20 C 0.0635(12) 0.0296(14) 0.1454(10) 0.048(5) Uani 1.0 2 d . . . C21 C 0.0673(12) -0.0677(12) 0.1901(9) 0.040(4) Uani 1.0 2 d . . . C22 C 0.1477(13) -0.1056(12) 0.2412(10) 0.047(4) Uani 1.0 2 d . . . C23 C 0.2212(12) -0.0518(13) 0.2462(9) 0.045(4) Uani 1.0 2 d . . . C24 C -0.0135(14) -0.1267(15) 0.1770(11) 0.056(5) Uani 1.0 2 d . . . C25 C -0.1278(17) -0.0842(19) 0.1786(18) 0.099(9) Uani 1.0 2 d . . . C26 C -0.014(2) -0.2283(18) 0.2475(16) 0.101(9) Uani 1.0 2 d . . . C27 C 0.035(2) -0.1377(19) 0.1023(14) 0.097(9) Uani 1.0 2 d . . . C28 C 0.3220(14) 0.2604(12) -0.0577(10) 0.045(4) Uani 1.0 2 d . . . C29 C 0.2393(15) 0.2869(15) -0.1137(11) 0.062(5) Uani 1.0 2 d . . . C30 C 0.7678(13) 0.1171(17) 0.2353(12) 0.064(6) Uani 1.0 2 d . . . C31 C 0.8518(15) 0.072(3) 0.2935(14) 0.107(11) Uani 1.0 2 d . . . C32 C 0.7657(16) 0.3386(15) -0.0838(14) 0.063(6) Uani 1.0 2 d . . . C33 C 0.8452(14) 0.4007(14) -0.1554(12) 0.068(6) Uani 1.0 2 d . . . C34 C 0.5215(14) -0.0072(11) 0.1607(9) 0.041(4) Uani 1.0 2 d . . . C35 C 0.5464(13) -0.1063(12) 0.1704(11) 0.051(5) Uani 1.0 2 d . . . C36 C 0.5949(16) 0.3419(14) 0.1507(11) 0.057(5) Uani 1.0 2 d . . . C37 C 0.5865(17) 0.4316(14) 0.1613(13) 0.069(6) Uani 1.0 2 d . . . C38 C 0.6669(14) 0.1026(13) -0.0048(9) 0.044(4) Uani 1.0 2 d . . . C39 C 0.7036(15) 0.0217(13) -0.0266(10) 0.056(5) Uani 1.0 2 d . . . C40 C 0.3865(14) 0.3740(12) 0.0636(10) 0.050(5) Uani 1.0 2 d . . . C41 C 0.3359(16) 0.4584(13) 0.0737(14) 0.081(8) Uani 1.0 2 d . . . C42 C 0.4345(16) 0.6092(14) 0.2550(12) 0.063(5) Uani 1.0 2 d . . . C43 C 0.241(4) 0.681(4) 0.459(4) 0.093(14) Uani 0.3300 2 d . . . C44 C 0.288(5) 0.579(4) 0.479(4) 0.098(19) Uani 0.3300 2 d . . . C45 C 0.065(4) 0.777(3) 0.464(4) 0.086(14) Uani 0.3300 2 d . . . C46 C -0.059(4) 0.779(5) 0.468(4) 0.095(17) Uani 0.3300 2 d . . . C47 C 0.9270(17) 0.3596(17) 0.1414(13) 0.052(9) Uiso 0.5000 2 d . . . H3 H 0.1014 0.1747 0.2837 0.0660 Uiso 1.0 2 calc R . . H4 H -0.0364 0.1295 0.3936 0.0637 Uiso 1.0 2 calc R . . H6 H 0.1621 -0.0890 0.5228 0.0714 Uiso 1.0 2 calc R . . H7 H 0.3027 -0.0392 0.4193 0.0691 Uiso 1.0 2 calc R . . H9 H 0.2780 0.2565 0.3226 0.0550 Uiso 1.0 2 calc R . . H10 H 0.2854 0.2929 0.4283 0.0688 Uiso 1.0 2 calc R . . H12 H 0.5383 0.1000 0.4989 0.0754 Uiso 1.0 2 calc R . . H13 H 0.5327 0.0611 0.3948 0.0607 Uiso 1.0 2 calc R . . H15A H 0.5048 0.1110 0.6102 0.1162 Uiso 1.0 2 calc R . . H15B H 0.4965 0.1941 0.6394 0.1162 Uiso 1.0 2 calc R . . H15C H 0.5730 0.2022 0.5596 0.1162 Uiso 1.0 2 calc R . . H16A H 0.4186 0.3502 0.5614 0.2218 Uiso 1.0 2 calc R . . H16B H 0.3532 0.3675 0.4893 0.2218 Uiso 1.0 2 calc R . . H16C H 0.4845 0.3530 0.4797 0.2218 Uiso 1.0 2 calc R . . H17A H 0.3098 0.2003 0.6522 0.1905 Uiso 1.0 2 calc R . . H17B H 0.3141 0.1183 0.6221 0.1905 Uiso 1.0 2 calc R . . H17C H 0.2436 0.2160 0.5809 0.1905 Uiso 1.0 2 calc R . . H19 H 0.1319 0.1531 0.1202 0.0483 Uiso 1.0 2 calc R . . H20 H 0.0095 0.0582 0.1101 0.0574 Uiso 1.0 2 calc R . . H22 H 0.1513 -0.1715 0.2739 0.0561 Uiso 1.0 2 calc R . . H23 H 0.2757 -0.0816 0.2809 0.0539 Uiso 1.0 2 calc R . . H25A H -0.1763 -0.1231 0.1707 0.1194 Uiso 1.0 2 calc R . . H25B H -0.1313 -0.0203 0.1363 0.1194 Uiso 1.0 2 calc R . . H25C H -0.1515 -0.0811 0.2300 0.1194 Uiso 1.0 2 calc R . . H26A H -0.0653 -0.2657 0.2405 0.1207 Uiso 1.0 2 calc R . . H26B H -0.0369 -0.2223 0.2978 0.1207 Uiso 1.0 2 calc R . . H26C H 0.0601 -0.2598 0.2480 0.1207 Uiso 1.0 2 calc R . . H27A H 0.0384 -0.0753 0.0579 0.1169 Uiso 1.0 2 calc R . . H27B H -0.0106 -0.1766 0.0920 0.1169 Uiso 1.0 2 calc R . . H27C H 0.1095 -0.1685 0.1084 0.1169 Uiso 1.0 2 calc R . . H29A H 0.1701 0.3101 -0.0918 0.0741 Uiso 1.0 2 calc R . . H29B H 0.2270 0.2314 -0.1219 0.0741 Uiso 1.0 2 calc R . . H29C H 0.2662 0.3367 -0.1645 0.0741 Uiso 1.0 2 calc R . . H31A H 0.8382 0.0054 0.3255 0.1282 Uiso 1.0 2 calc R . . H31B H 0.8458 0.1052 0.3282 0.1282 Uiso 1.0 2 calc R . . H31C H 0.9258 0.0766 0.2643 0.1282 Uiso 1.0 2 calc R . . H33A H 0.9018 0.3598 -0.1712 0.0810 Uiso 1.0 2 calc R . . H33B H 0.8802 0.4418 -0.1401 0.0810 Uiso 1.0 2 calc R . . H33C H 0.8038 0.4396 -0.1999 0.0810 Uiso 1.0 2 calc R . . H35A H 0.5130 -0.1488 0.2226 0.0616 Uiso 1.0 2 calc R . . H35B H 0.6262 -0.1206 0.1660 0.0616 Uiso 1.0 2 calc R . . H35C H 0.5167 -0.1152 0.1291 0.0616 Uiso 1.0 2 calc R . . H37A H 0.5780 0.4854 0.1105 0.0831 Uiso 1.0 2 calc R . . H37B H 0.6532 0.4360 0.1808 0.0831 Uiso 1.0 2 calc R . . H37C H 0.5226 0.4324 0.1998 0.0831 Uiso 1.0 2 calc R . . H39A H 0.6840 -0.0374 0.0186 0.0670 Uiso 1.0 2 calc R . . H39B H 0.7834 0.0200 -0.0410 0.0670 Uiso 1.0 2 calc R . . H39C H 0.6676 0.0290 -0.0717 0.0670 Uiso 1.0 2 calc R . . H41A H 0.3179 0.5071 0.0225 0.0968 Uiso 1.0 2 calc R . . H41B H 0.3872 0.4822 0.0943 0.0968 Uiso 1.0 2 calc R . . H41C H 0.2687 0.4428 0.1111 0.0968 Uiso 1.0 2 calc R . . H42 H 0.4594 0.6212 0.1984 0.0751 Uiso 1.0 2 calc R . . H43A H 0.2657 0.7036 0.4946 0.1120 Uiso 0.3300 2 calc R . . H43B H 0.2719 0.7209 0.4039 0.1120 Uiso 0.3300 2 calc R . . H44A H 0.2666 0.5560 0.4428 0.1172 Uiso 0.3300 2 calc R . . H44B H 0.2604 0.5386 0.5336 0.1172 Uiso 0.3300 2 calc R . . H44C H 0.3688 0.5765 0.4738 0.1172 Uiso 0.3300 2 calc R . . H45A H 0.0916 0.8313 0.4158 0.1031 Uiso 0.3300 2 calc R . . H45B H 0.0811 0.7865 0.5102 0.1031 Uiso 0.3300 2 calc R . . H46A H -0.0879 0.7273 0.5171 0.1136 Uiso 0.3300 2 calc R . . H46B H -0.0773 0.7722 0.4224 0.1136 Uiso 0.3300 2 calc R . . H46C H -0.0930 0.8397 0.4683 0.1136 Uiso 0.3300 2 calc R . . H47 H 0.8955 0.3224 0.1188 0.0731 Uani 0.5000 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.0386(4) 0.0458(4) 0.0298(3) -0.0125(3) 0.0089(3) -0.0193(3) Pt2 0.0368(4) 0.0557(4) 0.0360(4) -0.0133(3) 0.0088(3) -0.0290(3) Pt3 0.0392(4) 0.0593(5) 0.0467(4) -0.0167(3) 0.0149(3) -0.0360(4) Pt4 0.0452(4) 0.0456(4) 0.0377(4) -0.0135(3) 0.0146(3) -0.0193(3) Cl1 0.125(6) 0.070(4) 0.073(4) -0.025(4) 0.032(4) -0.026(3) Cl2 0.109(5) 0.163(8) 0.066(4) -0.041(5) 0.000(4) -0.045(5) Cl3 0.122(6) 0.078(5) 0.120(6) -0.009(4) 0.033(5) -0.058(5) O1 0.051(7) 0.058(8) 0.040(7) 0.002(6) 0.007(6) -0.015(6) O2 0.053(7) 0.054(7) 0.020(5) -0.014(6) 0.005(5) -0.009(5) O3 0.048(7) 0.087(10) 0.055(7) -0.004(7) 0.008(6) -0.055(8) O4 0.041(6) 0.092(10) 0.073(9) -0.008(7) 0.007(6) -0.067(8) O5 0.041(7) 0.066(9) 0.048(8) -0.006(6) 0.009(6) -0.028(7) O6 0.064(9) 0.051(8) 0.060(8) -0.015(7) 0.022(7) -0.021(7) O7 0.052(6) 0.044(7) 0.024(5) -0.011(5) 0.003(5) -0.017(5) O8 0.038(6) 0.063(8) 0.035(6) -0.018(6) 0.009(5) -0.028(6) O9 0.032(6) 0.059(8) 0.058(7) -0.017(6) 0.015(5) -0.034(7) O10 0.043(6) 0.055(8) 0.078(9) -0.021(6) 0.018(6) -0.042(7) O11 0.036(6) 0.059(7) 0.048(7) 0.004(5) -0.002(5) -0.039(6) O12 0.045(6) 0.045(7) 0.033(6) -0.015(6) 0.013(5) -0.016(5) O13 0.059(7) 0.033(6) 0.065(8) -0.022(6) 0.030(6) -0.021(6) O14 0.043(6) 0.060(8) 0.050(7) -0.012(6) 0.021(6) -0.029(6) O15 0.13(3) 0.07(2) 0.058(19) -0.04(2) 0.00(2) -0.047(18) N1 0.039(7) 0.056(9) 0.037(7) -0.022(7) 0.004(6) -0.026(7) N2 0.021(6) 0.070(9) 0.045(8) -0.019(6) 0.008(5) -0.039(7) C1 0.037(8) 0.039(8) 0.013(6) -0.001(7) 0.008(6) -0.005(6) C2 0.040(9) 0.066(12) 0.037(9) -0.019(8) 0.011(7) -0.025(9) C3 0.031(8) 0.073(13) 0.044(10) 0.001(9) 0.010(7) -0.015(9) C4 0.038(9) 0.099(15) 0.027(8) -0.006(9) 0.007(7) -0.034(10) C5 0.046(9) 0.068(11) 0.024(8) -0.024(9) 0.011(7) -0.024(8) C6 0.035(9) 0.087(15) 0.047(10) -0.025(9) 0.018(8) -0.021(10) C7 0.041(9) 0.078(14) 0.036(10) 0.000(9) 0.002(8) -0.011(10) C8 0.042(8) 0.056(10) 0.026(7) -0.017(8) 0.006(6) -0.025(8) C9 0.061(10) 0.048(10) 0.023(8) -0.001(8) -0.009(7) -0.009(7) C10 0.060(11) 0.068(13) 0.060(12) -0.015(10) 0.014(9) -0.046(11) C11 0.072(13) 0.081(15) 0.045(11) -0.014(12) 0.001(10) -0.036(11) C12 0.062(12) 0.084(15) 0.050(11) -0.013(11) -0.006(9) -0.033(11) C13 0.058(10) 0.062(12) 0.035(9) 0.007(9) -0.007(8) -0.026(9) C14 0.112(18) 0.086(17) 0.055(13) -0.006(14) -0.010(13) -0.044(13) C15 0.13(3) 0.12(3) 0.053(14) -0.019(18) -0.036(14) -0.037(15) C16 0.44(7) 0.077(19) 0.076(19) -0.03(3) -0.09(3) -0.045(17) C17 0.20(4) 0.24(5) 0.072(19) -0.08(4) 0.05(2) -0.10(3) C18 0.035(8) 0.050(10) 0.028(8) -0.007(7) 0.018(6) -0.023(7) C19 0.044(9) 0.048(10) 0.039(9) -0.008(8) 0.003(7) -0.030(8) C20 0.034(8) 0.078(13) 0.043(9) 0.001(8) 0.002(7) -0.039(10) C21 0.035(8) 0.052(10) 0.041(9) -0.014(8) 0.009(7) -0.027(8) C22 0.045(9) 0.044(10) 0.051(10) -0.013(8) 0.011(8) -0.023(8) C23 0.034(8) 0.068(12) 0.039(9) -0.009(8) 0.003(7) -0.029(9) C24 0.049(10) 0.074(13) 0.058(11) -0.022(10) 0.006(9) -0.038(11) C25 0.063(14) 0.10(2) 0.16(3) -0.009(13) -0.036(16) -0.07(2) C26 0.090(17) 0.10(2) 0.13(3) -0.052(16) 0.006(16) -0.065(19) C27 0.12(2) 0.12(2) 0.087(17) -0.074(17) 0.032(15) -0.069(16) C28 0.057(10) 0.041(9) 0.038(9) -0.002(8) -0.004(8) -0.020(8) C29 0.049(10) 0.079(14) 0.053(11) -0.022(10) 0.004(9) -0.022(11) C30 0.033(9) 0.120(18) 0.085(14) -0.014(10) -0.004(9) -0.084(15) C31 0.033(10) 0.23(4) 0.080(16) 0.011(15) 0.001(10) -0.09(2) C32 0.046(11) 0.064(13) 0.087(16) -0.017(10) 0.030(11) -0.048(13) C33 0.044(10) 0.057(12) 0.081(14) -0.013(9) 0.032(10) -0.021(11) C34 0.058(10) 0.033(8) 0.030(8) -0.016(8) 0.009(7) -0.012(7) C35 0.046(9) 0.054(11) 0.074(12) -0.007(8) 0.000(9) -0.047(10) C36 0.064(12) 0.062(12) 0.056(11) -0.002(10) 0.002(9) -0.038(10) C37 0.069(13) 0.061(13) 0.085(15) -0.018(11) 0.021(11) -0.044(12) C38 0.050(9) 0.058(11) 0.040(9) -0.029(9) 0.018(8) -0.036(9) C39 0.069(12) 0.068(12) 0.047(10) -0.012(10) 0.010(9) -0.044(10) C40 0.050(10) 0.039(9) 0.052(10) -0.009(8) 0.015(8) -0.017(8) C41 0.064(13) 0.047(12) 0.124(19) -0.026(10) 0.041(13) -0.041(13) C42 0.074(13) 0.058(12) 0.053(12) -0.005(11) 0.001(10) -0.024(10) C43 0.13(3) 0.10(3) 0.07(3) -0.04(3) -0.00(3) -0.04(3) C44 0.14(4) 0.11(4) 0.06(4) -0.03(3) 0.03(4) -0.05(4) C45 0.17(3) 0.06(3) 0.04(3) -0.03(3) -0.00(3) -0.03(3) C46 0.17(3) 0.09(4) 0.06(4) 0.01(4) -0.03(4) -0.06(4) H47 0.0627 0.0627 0.0627 0.0000 0.0000 0.0000 #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt1 Pt2 2.5006(10) yes . . Pt1 Pt4 2.5126(8) yes . . Pt1 O2 2.196(12) yes . . Pt1 O7 1.987(12) yes . . Pt1 O14 1.982(13) yes . . Pt1 N1 2.132(11) yes . . Pt2 Pt3 2.5140(8) yes . . Pt2 O3 2.154(13) yes . . Pt2 O8 1.990(13) yes . . Pt2 O9 2.013(14) yes . . Pt2 N2 2.112(11) yes . . Pt3 Pt4 2.4914(10) yes . . Pt3 O4 2.126(12) yes . . Pt3 O5 2.207(11) yes . . Pt3 O10 1.997(16) yes . . Pt3 O11 2.011(14) yes . . Pt4 O1 2.187(13) yes . . Pt4 O6 2.232(12) yes . . Pt4 O12 1.986(13) yes . . Pt4 O13 2.022(13) yes . . Cl1 C42 1.78(2) yes . . Cl2 C42 1.73(3) yes . . Cl3 C42 1.76(3) yes . . Cl4 C47 1.58(3) yes . . Cl5 C47 1.74(3) yes . . Cl6 C47 1.75(3) yes . . O1 C28 1.31(2) yes . . O2 C28 1.228(16) yes . . O3 C30 1.258(19) yes . . O4 C30 1.26(3) yes . . O5 C32 1.20(3) yes . . O6 C32 1.32(3) yes . . O7 C34 1.292(18) yes . . O8 C34 1.30(3) yes . . O9 C36 1.28(2) yes . . O10 C36 1.26(3) yes . . O11 C38 1.27(3) yes . . O12 C38 1.275(18) yes . . O13 C40 1.27(2) yes . . O14 C40 1.30(2) yes . . O15 C43 1.42(6) yes . . O15 C45 1.42(6) yes . . N1 C1 1.32(3) yes . . N1 C18 1.43(3) yes . . N2 C1 1.31(2) yes . . N2 C8 1.40(3) yes . . C1 C2 1.525(19) yes . . C2 C3 1.42(3) yes . . C2 C7 1.38(2) yes . . C3 C4 1.41(2) yes . . C4 C5 1.37(2) yes . . C5 C5 1.524(19) yes . 2_556 C5 C6 1.40(3) yes . . C6 C7 1.38(3) yes . . C8 C9 1.43(3) yes . . C8 C13 1.36(3) yes . . C9 C10 1.37(3) yes . . C10 C11 1.41(3) yes . . C11 C12 1.37(4) yes . . C11 C14 1.56(4) yes . . C12 C13 1.37(4) yes . . C14 C15 1.49(4) yes . . C14 C16 1.54(4) yes . . C14 C17 1.52(4) yes . . C18 C19 1.42(2) yes . . C18 C23 1.38(3) yes . . C19 C20 1.40(3) yes . . C20 C21 1.39(3) yes . . C21 C22 1.39(3) yes . . C21 C24 1.56(3) yes . . C22 C23 1.36(3) yes . . C24 C25 1.48(3) yes . . C24 C26 1.58(3) yes . . C24 C27 1.50(4) yes . . C28 C29 1.49(3) yes . . C30 C31 1.52(3) yes . . C32 C33 1.56(3) yes . . C34 C35 1.48(3) yes . . C36 C37 1.49(4) yes . . C38 C39 1.48(3) yes . . C40 C41 1.46(3) yes . . C43 C44 1.53(7) yes . . C45 C46 1.52(7) yes . . C3 H3 0.950 no . . C4 H4 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C15 H15A 0.980 no . . C15 H15B 0.980 no . . C15 H15C 0.980 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27A 0.980 no . . C27 H27B 0.980 no . . C27 H27C 0.980 no . . C29 H29A 0.980 no . . C29 H29B 0.980 no . . C29 H29C 0.980 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C33 H33A 0.980 no . . C33 H33B 0.980 no . . C33 H33C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . C37 H37A 0.980 no . . C37 H37B 0.980 no . . C37 H37C 0.980 no . . C39 H39A 0.980 no . . C39 H39B 0.980 no . . C39 H39C 0.980 no . . C41 H41A 0.980 no . . C41 H41B 0.980 no . . C41 H41C 0.980 no . . C42 H42 1.000 no . . C43 H43A 0.990 no . . C43 H43B 0.990 no . . C44 H44A 0.980 no . . C44 H44B 0.980 no . . C44 H44C 0.980 no . . C45 H45A 0.990 no . . C45 H45B 0.990 no . . C46 H46A 0.980 no . . C46 H46B 0.980 no . . C46 H46C 0.980 no . . C47 H47 1.000 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Pt2 Pt1 Pt4 88.82(3) yes . . . Pt2 Pt1 O2 173.1(3) yes . . . Pt2 Pt1 O7 86.3(4) yes . . . Pt2 Pt1 O14 96.2(4) yes . . . Pt2 Pt1 N1 85.4(4) yes . . . Pt4 Pt1 O2 84.7(3) yes . . . Pt4 Pt1 O7 96.1(3) yes . . . Pt4 Pt1 O14 86.9(3) yes . . . Pt4 Pt1 N1 172.9(5) yes . . . O2 Pt1 O7 91.9(5) yes . . . O2 Pt1 O14 86.0(5) yes . . . O2 Pt1 N1 101.2(5) yes . . . O7 Pt1 O14 176.2(5) yes . . . O7 Pt1 N1 87.7(5) yes . . . O14 Pt1 N1 89.6(5) yes . . . Pt1 Pt2 Pt3 89.56(3) yes . . . Pt1 Pt2 O3 169.6(4) yes . . . Pt1 Pt2 O8 85.4(4) yes . . . Pt1 Pt2 O9 97.6(4) yes . . . Pt1 Pt2 N2 87.4(4) yes . . . Pt3 Pt2 O3 85.1(3) yes . . . Pt3 Pt2 O8 97.3(3) yes . . . Pt3 Pt2 O9 85.6(3) yes . . . Pt3 Pt2 N2 170.9(4) yes . . . O3 Pt2 O8 86.4(6) yes . . . O3 Pt2 O9 90.9(6) yes . . . O3 Pt2 N2 99.2(5) yes . . . O8 Pt2 O9 175.9(5) yes . . . O8 Pt2 N2 91.0(5) yes . . . O9 Pt2 N2 86.4(6) yes . . . Pt2 Pt3 Pt4 89.00(3) yes . . . Pt2 Pt3 O4 87.6(3) yes . . . Pt2 Pt3 O5 172.3(4) yes . . . Pt2 Pt3 O10 85.8(3) yes . . . Pt2 Pt3 O11 98.4(3) yes . . . Pt4 Pt3 O4 173.8(4) yes . . . Pt4 Pt3 O5 87.8(4) yes . . . Pt4 Pt3 O10 96.8(4) yes . . . Pt4 Pt3 O11 85.8(3) yes . . . O4 Pt3 O5 96.1(5) yes . . . O4 Pt3 O10 88.1(6) yes . . . O4 Pt3 O11 89.5(6) yes . . . O5 Pt3 O10 87.6(6) yes . . . O5 Pt3 O11 88.4(5) yes . . . O10 Pt3 O11 175.1(4) yes . . . Pt1 Pt4 Pt3 89.80(3) yes . . . Pt1 Pt4 O1 87.6(3) yes . . . Pt1 Pt4 O6 175.9(5) yes . . . Pt1 Pt4 O12 96.2(3) yes . . . Pt1 Pt4 O13 85.3(3) yes . . . Pt3 Pt4 O1 175.2(4) yes . . . Pt3 Pt4 O6 87.0(4) yes . . . Pt3 Pt4 O12 86.6(4) yes . . . Pt3 Pt4 O13 97.0(4) yes . . . O1 Pt4 O6 95.8(5) yes . . . O1 Pt4 O12 89.7(5) yes . . . O1 Pt4 O13 86.8(6) yes . . . O6 Pt4 O12 86.1(5) yes . . . O6 Pt4 O13 92.5(5) yes . . . O12 Pt4 O13 176.1(5) yes . . . Pt4 O1 C28 117.4(10) yes . . . Pt1 O2 C28 121.6(13) yes . . . Pt2 O3 C30 119.3(13) yes . . . Pt3 O4 C30 118.1(10) yes . . . Pt3 O5 C32 117.2(12) yes . . . Pt4 O6 C32 114.5(11) yes . . . Pt1 O7 C34 121.0(12) yes . . . Pt2 O8 C34 121.7(9) yes . . . Pt2 O9 C36 119.8(13) yes . . . Pt3 O10 C36 121.0(13) yes . . . Pt3 O11 C38 120.1(11) yes . . . Pt4 O12 C38 120.7(13) yes . . . Pt4 O13 C40 120.5(12) yes . . . Pt1 O14 C40 119.6(11) yes . . . C43 O15 C45 123(5) yes . . . Pt1 N1 C1 118.8(11) yes . . . Pt1 N1 C18 118.3(11) yes . . . C1 N1 C18 122.1(12) yes . . . Pt2 N2 C1 118.8(11) yes . . . Pt2 N2 C8 118.8(10) yes . . . C1 N2 C8 120.8(12) yes . . . N1 C1 N2 123.9(12) yes . . . N1 C1 C2 116.9(14) yes . . . N2 C1 C2 119.2(15) yes . . . C1 C2 C3 119.6(13) yes . . . C1 C2 C7 121.1(14) yes . . . C3 C2 C7 119.3(14) yes . . . C2 C3 C4 116.8(14) yes . . . C3 C4 C5 122.8(15) yes . . . C4 C5 C5 120.2(14) yes . . 2_556 C4 C5 C6 119.5(14) yes . . . C5 C5 C6 120.4(13) yes 2_556 . . C5 C6 C7 118.5(15) yes . . . C2 C7 C6 123.1(16) yes . . . N2 C8 C9 121.1(14) yes . . . N2 C8 C13 121.1(16) yes . . . C9 C8 C13 117.8(18) yes . . . C8 C9 C10 117.8(15) yes . . . C9 C10 C11 124(2) yes . . . C10 C11 C12 117(3) yes . . . C10 C11 C14 120(2) yes . . . C12 C11 C14 123.4(19) yes . . . C11 C12 C13 120.9(19) yes . . . C8 C13 C12 122.9(18) yes . . . C11 C14 C15 112(3) yes . . . C11 C14 C16 110.3(18) yes . . . C11 C14 C17 108(3) yes . . . C15 C14 C16 107(3) yes . . . C15 C14 C17 103.5(19) yes . . . C16 C14 C17 116(3) yes . . . N1 C18 C19 119.7(14) yes . . . N1 C18 C23 122.9(14) yes . . . C19 C18 C23 117.4(17) yes . . . C18 C19 C20 119.6(15) yes . . . C19 C20 C21 122.0(15) yes . . . C20 C21 C22 116.4(18) yes . . . C20 C21 C24 118.6(15) yes . . . C22 C21 C24 124.9(15) yes . . . C21 C22 C23 122.5(15) yes . . . C18 C23 C22 122.1(15) yes . . . C21 C24 C25 112(2) yes . . . C21 C24 C26 108.6(18) yes . . . C21 C24 C27 105.5(16) yes . . . C25 C24 C26 106.6(16) yes . . . C25 C24 C27 116(2) yes . . . C26 C24 C27 108(2) yes . . . O1 C28 O2 126.0(17) yes . . . O1 C28 C29 114.7(13) yes . . . O2 C28 C29 119.3(16) yes . . . O3 C30 O4 128.1(17) yes . . . O3 C30 C31 113.8(17) yes . . . O4 C30 C31 118.1(15) yes . . . O5 C32 O6 132.1(17) yes . . . O5 C32 C33 118.6(17) yes . . . O6 C32 C33 109.2(16) yes . . . O7 C34 O8 122.0(15) yes . . . O7 C34 C35 119.4(18) yes . . . O8 C34 C35 118.5(14) yes . . . O9 C36 O10 125(2) yes . . . O9 C36 C37 116.3(17) yes . . . O10 C36 C37 118.6(17) yes . . . O11 C38 O12 124.6(19) yes . . . O11 C38 C39 115.2(14) yes . . . O12 C38 C39 120.2(18) yes . . . O13 C40 O14 125.0(18) yes . . . O13 C40 C41 118.6(15) yes . . . O14 C40 C41 116.3(15) yes . . . Cl1 C42 Cl2 109.6(10) yes . . . Cl1 C42 Cl3 110.3(11) yes . . . Cl2 C42 Cl3 111.5(15) yes . . . O15 C43 C44 115(4) yes . . . O15 C45 C46 116(5) yes . . . Cl4 C47 Cl5 122.4(17) yes . . . Cl4 C47 Cl6 117.3(15) yes . . . Cl5 C47 Cl6 110.3(13) yes . . . C2 C3 H3 121.619 no . . . C4 C3 H3 121.622 no . . . C3 C4 H4 118.591 no . . . C5 C4 H4 118.604 no . . . C5 C6 H6 120.766 no . . . C7 C6 H6 120.782 no . . . C2 C7 H7 118.473 no . . . C6 C7 H7 118.465 no . . . C8 C9 H9 121.085 no . . . C10 C9 H9 121.084 no . . . C9 C10 H10 118.141 no . . . C11 C10 H10 118.144 no . . . C11 C12 H12 119.530 no . . . C13 C12 H12 119.531 no . . . C8 C13 H13 118.529 no . . . C12 C13 H13 118.529 no . . . C14 C15 H15A 109.470 no . . . C14 C15 H15B 109.467 no . . . C14 C15 H15C 109.473 no . . . H15A C15 H15B 109.460 no . . . H15A C15 H15C 109.481 no . . . H15B C15 H15C 109.475 no . . . C14 C16 H16A 109.475 no . . . C14 C16 H16B 109.471 no . . . C14 C16 H16C 109.468 no . . . H16A C16 H16B 109.469 no . . . H16A C16 H16C 109.472 no . . . H16B C16 H16C 109.472 no . . . C14 C17 H17A 109.478 no . . . C14 C17 H17B 109.468 no . . . C14 C17 H17C 109.466 no . . . H17A C17 H17B 109.480 no . . . H17A C17 H17C 109.479 no . . . H17B C17 H17C 109.457 no . . . C18 C19 H19 120.220 no . . . C20 C19 H19 120.223 no . . . C19 C20 H20 119.002 no . . . C21 C20 H20 118.990 no . . . C21 C22 H22 118.757 no . . . C23 C22 H22 118.745 no . . . C18 C23 H23 118.925 no . . . C22 C23 H23 118.936 no . . . C24 C25 H25A 109.475 no . . . C24 C25 H25B 109.478 no . . . C24 C25 H25C 109.470 no . . . H25A C25 H25B 109.472 no . . . H25A C25 H25C 109.470 no . . . H25B C25 H25C 109.463 no . . . C24 C26 H26A 109.464 no . . . C24 C26 H26B 109.475 no . . . C24 C26 H26C 109.469 no . . . H26A C26 H26B 109.475 no . . . H26A C26 H26C 109.465 no . . . H26B C26 H26C 109.480 no . . . C24 C27 H27A 109.477 no . . . C24 C27 H27B 109.474 no . . . C24 C27 H27C 109.478 no . . . H27A C27 H27B 109.460 no . . . H27A C27 H27C 109.468 no . . . H27B C27 H27C 109.470 no . . . C28 C29 H29A 109.477 no . . . C28 C29 H29B 109.472 no . . . C28 C29 H29C 109.476 no . . . H29A C29 H29B 109.474 no . . . H29A C29 H29C 109.474 no . . . H29B C29 H29C 109.455 no . . . C30 C31 H31A 109.476 no . . . C30 C31 H31B 109.474 no . . . C30 C31 H31C 109.466 no . . . H31A C31 H31B 109.471 no . . . H31A C31 H31C 109.470 no . . . H31B C31 H31C 109.471 no . . . C32 C33 H33A 109.475 no . . . C32 C33 H33B 109.470 no . . . C32 C33 H33C 109.467 no . . . H33A C33 H33B 109.473 no . . . H33A C33 H33C 109.477 no . . . H33B C33 H33C 109.467 no . . . C34 C35 H35A 109.475 no . . . C34 C35 H35B 109.481 no . . . C34 C35 H35C 109.469 no . . . H35A C35 H35B 109.474 no . . . H35A C35 H35C 109.463 no . . . H35B C35 H35C 109.465 no . . . C36 C37 H37A 109.465 no . . . C36 C37 H37B 109.472 no . . . C36 C37 H37C 109.465 no . . . H37A C37 H37B 109.474 no . . . H37A C37 H37C 109.474 no . . . H37B C37 H37C 109.478 no . . . C38 C39 H39A 109.467 no . . . C38 C39 H39B 109.467 no . . . C38 C39 H39C 109.470 no . . . H39A C39 H39B 109.473 no . . . H39A C39 H39C 109.477 no . . . H39B C39 H39C 109.474 no . . . C40 C41 H41A 109.475 no . . . C40 C41 H41B 109.469 no . . . C40 C41 H41C 109.480 no . . . H41A C41 H41B 109.465 no . . . H41A C41 H41C 109.468 no . . . H41B C41 H41C 109.471 no . . . Cl1 C42 H42 108.465 no . . . Cl2 C42 H42 108.459 no . . . Cl3 C42 H42 108.461 no . . . O15 C43 H43A 108.546 no . . . O15 C43 H43B 108.539 no . . . C44 C43 H43A 108.547 no . . . C44 C43 H43B 108.532 no . . . H43A C43 H43B 107.535 no . . . C43 C44 H44A 109.471 no . . . C43 C44 H44B 109.467 no . . . C43 C44 H44C 109.475 no . . . H44A C44 H44B 109.472 no . . . H44A C44 H44C 109.475 no . . . H44B C44 H44C 109.467 no . . . O15 C45 H45A 108.294 no . . . O15 C45 H45B 108.296 no . . . C46 C45 H45A 108.290 no . . . C46 C45 H45B 108.300 no . . . H45A C45 H45B 107.417 no . . . C45 C46 H46A 109.468 no . . . C45 C46 H46B 109.475 no . . . C45 C46 H46C 109.466 no . . . H46A C46 H46B 109.480 no . . . H46A C46 H46C 109.467 no . . . H46B C46 H46C 109.471 no . . . Cl4 C47 H47 100.619 no . . . Cl5 C47 H47 100.608 no . . . Cl6 C47 H47 100.611 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pt1 C19 3.580(16) no . . Pt2 C13 3.579(17) no . . O1 O14 3.436(18) no . . O1 C40 3.35(3) no . . O2 C18 3.467(15) no . . O2 C19 3.087(16) no . . O3 O10 3.430(15) no . . O3 C8 3.451(18) no . . O3 C13 3.11(2) no . . O3 C36 3.38(2) no . . O5 O12 3.50(2) no . . O5 C38 3.39(3) no . . O7 O11 3.128(15) no . . O7 O12 2.974(13) no . . O7 C18 3.250(17) no . . O7 C38 2.945(18) no . . O8 O11 3.089(13) no . . O8 N1 3.298(16) no . . O8 C1 3.346(17) no . . O8 C30 3.42(3) no . . O9 O13 3.071(17) no . . O9 O14 3.019(18) no . . O9 C8 3.065(16) no . . O9 C9 3.460(18) no . . O9 C40 2.88(2) no . . O9 C41 3.52(3) no . . O10 O13 3.008(18) no . . O10 C30 3.36(3) no . . O10 C32 3.47(3) no . . O11 C32 3.60(3) no . . O11 C34 2.983(18) no . . O12 C28 3.53(2) no . . O12 C32 3.37(3) no . . O13 C36 2.92(3) no . . O14 N2 3.553(15) no . . O14 C1 3.405(15) no . . O14 C28 3.31(3) no . . N1 C3 3.06(3) no . . N1 C7 3.50(2) no . . N1 C8 3.57(3) no . . N1 C34 3.27(2) no . . N2 C3 3.536(18) no . . N2 C7 3.096(19) no . . N2 C18 3.59(3) no . . C1 C9 3.00(3) no . . C1 C13 3.46(3) no . . C1 C19 3.54(3) no . . C1 C23 3.05(3) no . . C2 C5 2.80(2) no . . C2 C8 2.81(3) no . . C2 C9 3.05(3) no . . C2 C18 2.84(3) no . . C2 C23 3.15(4) no . . C3 C6 2.83(3) no . . C3 C9 3.48(3) no . . C3 C18 3.19(3) no . . C4 C6 2.92(2) no . 2_556 C4 C7 2.73(3) no . . C7 C8 3.16(3) no . . C7 C23 3.54(3) no . . C8 C11 2.82(4) no . . C9 C12 2.78(3) no . . C10 C13 2.71(3) no . . C10 C16 3.05(5) no . . C10 C17 3.16(4) no . . C12 C15 2.88(4) no . . C12 C17 3.47(5) no . . C18 C21 2.84(3) no . . C19 C22 2.76(3) no . . C20 C23 2.75(3) no . . C20 C25 2.98(4) no . . C20 C27 3.13(4) no . . C22 C26 2.91(4) no . . C22 C27 3.40(4) no . . C34 C38 3.21(2) no . . C36 C40 3.15(3) no . . Cl1 O6 3.526(14) no . 2_665 Cl3 O6 3.407(19) no . 2_665 Cl3 C22 3.507(18) no . 1_565 Cl4 O4 3.57(3) no . . Cl4 C30 3.46(4) no . . Cl4 C31 3.46(4) no . . Cl5 O10 3.56(3) no . . Cl6 O14 3.254(18) no . 1_655 O1 C42 3.26(2) no . 2_665 O2 C39 3.35(3) no . 2_655 O4 Cl4 3.57(3) no . . O4 C20 3.56(2) no . 1_655 O4 C25 3.55(4) no . 1_655 O5 C27 3.51(4) no . 2_655 O6 Cl1 3.526(14) no . 2_665 O6 Cl3 3.407(19) no . 2_665 O6 C41 3.16(3) no . 2_665 O6 C42 3.10(3) no . 2_665 O7 C39 3.30(3) no . 2_655 O10 Cl5 3.56(3) no . . O10 C47 3.47(3) no . . O11 C25 3.50(3) no . 1_655 O13 C37 3.52(2) no . 2_665 O13 C41 3.37(3) no . 2_665 O14 Cl6 3.254(18) no . 1_455 C4 C31 3.34(4) no . 1_455 C6 C45 3.35(6) no . 1_545 C12 C13 3.54(3) no . 2_656 C13 C12 3.54(3) no . 2_656 C17 C46 3.50(7) no . 2_566 C20 O4 3.56(2) no . 1_455 C20 C39 3.56(3) no . 2_655 C22 Cl3 3.507(18) no . 1_545 C25 O4 3.55(4) no . 1_455 C25 O11 3.50(3) no . 1_455 C27 O5 3.51(4) no . 2_655 C30 Cl4 3.46(4) no . . C31 Cl4 3.46(4) no . . C31 C4 3.34(4) no . 1_655 C32 C41 3.33(4) no . 2_665 C33 C41 3.56(4) no . 2_665 C37 O13 3.52(2) no . 2_665 C39 O2 3.35(3) no . 2_655 C39 O7 3.30(3) no . 2_655 C39 C20 3.56(3) no . 2_655 C41 O6 3.16(3) no . 2_665 C41 O13 3.37(3) no . 2_665 C41 C32 3.33(4) no . 2_665 C41 C33 3.56(4) no . 2_665 C42 O1 3.26(2) no . 2_665 C42 O6 3.10(3) no . 2_665 C45 C6 3.35(6) no . 1_565 C46 C17 3.50(7) no . 2_566 C47 O10 3.47(3) no . . Pt1 H19 3.3766 no . . Pt2 H13 3.3718 no . . O1 H29A 2.9814 no . . O1 H29B 2.9914 no . . O1 H29C 2.3724 no . . O2 H19 2.6404 no . . O2 H29A 2.6104 no . . O2 H29B 2.6183 no . . O2 H29C 3.1309 no . . O3 H13 2.5739 no . . O3 H31A 2.5847 no . . O3 H31B 2.5719 no . . O3 H31C 3.1365 no . . O4 H31A 3.0073 no . . O4 H31B 3.0204 no . . O4 H31C 2.4480 no . . O5 H33A 2.6580 no . . O5 H33B 2.6545 no . . O5 H33C 3.1599 no . . O6 H33A 2.9993 no . . O6 H33B 2.9879 no . . O6 H33C 2.3443 no . . O7 H35A 3.0041 no . . O7 H35B 3.0350 no . . O7 H35C 2.4498 no . . O7 H39A 3.3755 no . . O8 H35A 2.6427 no . . O8 H35B 2.6419 no . . O8 H35C 3.1839 no . . O9 H9 3.5040 no . . O9 H37A 2.9813 no . . O9 H37B 2.9866 no . . O9 H37C 2.3935 no . . O9 H41B 3.2332 no . . O10 H37A 2.6362 no . . O10 H37B 2.6204 no . . O10 H37C 3.1579 no . . O11 H35B 3.3996 no . . O11 H39A 2.5812 no . . O11 H39B 2.5785 no . . O11 H39C 3.1389 no . . O12 H39A 3.0141 no . . O12 H39B 3.0196 no . . O12 H39C 2.4592 no . . O13 H37A 3.3387 no . . O13 H41A 2.6045 no . . O13 H41B 2.6006 no . . O13 H41C 3.1386 no . . O14 H19 3.4719 no . . O14 H41A 2.9657 no . . O14 H41B 2.9942 no . . O14 H41C 2.3758 no . . O15 H44A 2.7130 no . . O15 H44B 2.7132 no . . O15 H44C 3.3057 no . . O15 H46A 2.7193 no . . O15 H46B 2.7190 no . . O15 H46C 3.3048 no . . N1 H3 2.9393 no . . N1 H19 2.6399 no . . N1 H23 2.6406 no . . N2 H7 2.9457 no . . N2 H9 2.6784 no . . N2 H13 2.5683 no . . C1 H3 2.7218 no . . C1 H7 2.6608 no . . C1 H9 2.8946 no . . C1 H23 2.9074 no . . C2 H4 3.2679 no . . C2 H6 3.2748 no . . C2 H9 2.9411 no . . C2 H23 3.0350 no . . C3 H7 3.2692 no . . C3 H9 3.0332 no . . C4 H6 3.2573 no . . C4 H6 2.6060 no . 2_556 C5 H3 3.2981 no . . C5 H4 2.6407 no . 2_556 C5 H6 2.7016 no . 2_556 C5 H7 3.2394 no . . C6 H4 3.2470 no . . C6 H4 2.5573 no . 2_556 C7 H3 3.2817 no . . C7 H23 3.1295 no . . C8 H7 3.0461 no . . C8 H10 3.2575 no . . C8 H12 3.2499 no . . C9 H13 3.2561 no . . C10 H12 3.2295 no . . C10 H16B 2.7693 no . . C10 H16C 3.2512 no . . C10 H17B 3.4185 no . . C10 H17C 2.8875 no . . C11 H9 3.3005 no . . C11 H13 3.2307 no . . C11 H15A 2.6764 no . . C11 H15B 3.3698 no . . C11 H15C 2.7506 no . . C11 H16A 3.3870 no . . C11 H16B 2.7386 no . . C11 H16C 2.7094 no . . C11 H17A 3.3439 no . . C11 H17B 2.6361 no . . C11 H17C 2.6831 no . . C12 H10 3.2153 no . . C12 H15A 2.6808 no . . C12 H15C 2.8884 no . . C12 H17B 3.2896 no . . C13 H7 3.2845 no . . C13 H9 3.2607 no . . C14 H10 2.6813 no . . C14 H12 2.7345 no . . C15 H12 2.5166 no . . C15 H16A 2.5926 no . . C15 H16B 3.2884 no . . C15 H16C 2.6567 no . . C15 H17A 2.5168 no . . C15 H17B 2.5466 no . . C15 H17C 3.2273 no . . C16 H10 2.8187 no . . C16 H15A 3.2982 no . . C16 H15B 2.6414 no . . C16 H15C 2.5826 no . . C16 H17A 2.7820 no . . C16 H17B 3.4083 no . . C16 H17C 2.7952 no . . C17 H10 3.0791 no . . C17 H15A 2.5315 no . . C17 H15B 2.5157 no . . C17 H15C 3.2332 no . . C17 H16A 2.7879 no . . C17 H16B 2.7982 no . . C17 H16C 3.4044 no . . C17 H25C 3.2646 no . 2_556 C18 H3 3.1162 no . . C18 H20 3.2934 no . . C18 H22 3.2404 no . . C19 H3 3.2749 no . . C19 H23 3.2527 no . . C20 H22 3.2288 no . . C20 H25B 2.6866 no . . C20 H25C 3.1793 no . . C20 H27A 2.8479 no . . C20 H27C 3.4145 no . . C21 H19 3.2965 no . . C21 H23 3.2598 no . . C21 H25A 3.3663 no . . C21 H25B 2.7056 no . . C21 H25C 2.6988 no . . C21 H26A 3.4021 no . . C21 H26B 2.7259 no . . C21 H26C 2.7398 no . . C21 H27A 2.6226 no . . C21 H27B 3.3099 no . . C21 H27C 2.5865 no . . C22 H20 3.2309 no . . C22 H26B 2.8917 no . . C22 H26C 2.7266 no . . C22 H27C 3.1694 no . . C23 H19 3.2542 no . . C24 H20 2.6579 no . . C24 H22 2.7837 no . . C25 H17A 3.5048 no . 2_556 C25 H20 2.7162 no . . C25 H26A 2.6329 no . . C25 H26B 2.6518 no . . C25 H26C 3.3040 no . . C25 H27A 2.7653 no . . C25 H27B 2.7377 no . . C25 H27C 3.3540 no . . C26 H22 2.5362 no . . C26 H25A 2.6261 no . . C26 H25B 3.3235 no . . C26 H25C 2.6081 no . . C26 H27A 3.3548 no . . C26 H27B 2.6766 no . . C26 H27C 2.6494 no . . C27 H20 3.1061 no . . C27 H22 3.5567 no . . C27 H25A 2.7423 no . . C27 H25B 2.7515 no . . C27 H25C 3.3582 no . . C27 H26A 2.7347 no . . C27 H26B 3.3368 no . . C27 H26C 2.6319 no . . C34 H23 3.4845 no . . C34 H39A 3.2279 no . . C35 H39A 2.9081 no . . C36 H41B 3.1573 no . . C37 H41B 2.8226 no . . C39 H35B 3.3973 no . . C39 H35C 3.5012 no . . C40 H37A 3.5455 no . . C41 H37A 3.3060 no . . C41 H37C 3.4472 no . . C43 H45A 2.7068 no . . C43 H45B 2.7254 no . . C45 H43A 2.6426 no . . C45 H43B 2.8108 no . . H3 H4 2.3615 no . . H3 H9 3.0088 no . . H3 H19 3.1880 no . . H4 H6 1.9733 no . 2_556 H6 H7 2.3161 no . . H7 H13 3.3087 no . . H7 H23 3.0226 no . . H9 H10 2.3055 no . . H10 H16B 2.2626 no . . H10 H16C 3.1779 no . . H10 H17B 3.5470 no . . H10 H17C 2.5845 no . . H12 H13 2.2969 no . . H12 H15A 2.1384 no . . H12 H15B 3.4730 no . . H12 H15C 2.4395 no . . H12 H17B 3.3669 no . . H15A H16A 3.5144 no . . H15A H16C 3.5361 no . . H15A H17A 2.7923 no . . H15A H17B 2.3254 no . . H15A H17C 3.4427 no . . H15B H16A 2.4183 no . . H15B H16B 3.5133 no . . H15B H16C 2.9888 no . . H15B H17A 2.2766 no . . H15B H17B 2.8130 no . . H15B H17C 3.4162 no . . H15C H16A 2.8075 no . . H15C H16B 3.4997 no . . H15C H16C 2.4243 no . . H15C H17A 3.4256 no . . H15C H17B 3.4563 no . . H16A H17A 2.6309 no . . H16A H17C 3.0923 no . . H16B H17A 3.0881 no . . H16B H17C 2.6563 no . . H17A H25A 3.2477 no . 2_556 H17A H25C 2.8725 no . 2_556 H17A H26B 3.3629 no . 2_556 H17B H25C 3.0312 no . 2_556 H17C H25C 3.3634 no . 2_556 H17C H26B 3.1507 no . 2_556 H19 H20 2.3426 no . . H20 H25A 3.5777 no . . H20 H25B 2.1378 no . . H20 H25C 3.0501 no . . H20 H27A 2.6255 no . . H22 H23 2.2766 no . . H22 H26A 3.4916 no . . H22 H26B 2.4722 no . . H22 H26C 2.1467 no . . H22 H27C 3.2187 no . . H23 H35A 3.1627 no . . H25A H26A 2.4257 no . . H25A H26B 2.9332 no . . H25A H26C 3.5143 no . . H25A H27A 3.0696 no . . H25A H27B 2.5828 no . . H25B H26A 3.5458 no . . H25B H26B 3.5522 no . . H25B H27A 2.6229 no . . H25B H27B 3.0410 no . . H25C H26A 2.8793 no . . H25C H26B 2.4269 no . . H25C H26C 3.5097 no . . H26A H27B 2.5518 no . . H26A H27C 3.0077 no . . H26B H27B 3.5879 no . . H26B H27C 3.5171 no . . H26C H27A 3.5403 no . . H26C H27B 2.8938 no . . H26C H27C 2.4124 no . . H35B H39A 2.5301 no . . H35C H39A 2.6798 no . . H37A H41B 2.4419 no . . H37C H41B 2.6067 no . . H43A H44A 2.8635 no . . H43A H44B 2.3756 no . . H43A H44C 2.3568 no . . H43A H45A 2.8682 no . . H43A H45B 2.5083 no . . H43B H44A 2.3755 no . . H43B H44B 2.8634 no . . H43B H44C 2.3566 no . . H43B H45A 2.6710 no . . H43B H45B 3.1820 no . . H45A H46A 2.8531 no . . H45A H46B 2.3637 no . . H45A H46C 2.3422 no . . H45B H46A 2.3636 no . . H45B H46B 2.8532 no . . H45B H46C 2.3425 no . . Pt4 H42 3.2169 no . 2_665 Cl1 H10 3.2837 no . . Cl1 H16B 3.2156 no . . Cl1 H16C 3.5282 no . . Cl1 H33C 2.9488 no . 2_665 Cl1 H37C 2.8679 no . . Cl1 H44A 3.1648 no . . Cl2 H16A 3.0910 no . 2_666 Cl2 H29C 3.0378 no . 2_665 Cl2 H35A 3.5117 no . 1_565 Cl2 H44C 3.5274 no . . Cl3 H22 2.9029 no . 1_565 Cl3 H23 3.5723 no . 1_565 Cl3 H26C 3.4345 no . 1_565 Cl3 H33C 3.5907 no . 2_665 Cl3 H35A 3.1949 no . 1_565 Cl3 H43B 2.8617 no . . Cl3 H44A 3.2923 no . . Cl4 H3 3.2904 no . 1_655 Cl4 H4 3.3895 no . 1_655 Cl4 H31B 3.0010 no . . Cl4 H31C 3.4450 no . . Cl4 H37B 3.1930 no . . Cl5 H29A 3.4600 no . 2_665 Cl5 H37B 3.1519 no . . Cl5 H41A 3.3162 no . 2_665 Cl6 H3 3.1105 no . 1_655 Cl6 H19 2.8557 no . 1_655 Cl6 H41C 3.1359 no . 1_655 O1 H35C 3.4204 no . 2_655 O1 H37A 3.0900 no . 2_665 O1 H42 2.3799 no . 2_665 O2 H39A 2.7854 no . 2_655 O2 H39B 3.5160 no . 2_655 O2 H39C 3.2465 no . 2_655 O3 H17B 3.3550 no . 2_656 O4 H20 2.9969 no . 1_655 O4 H25B 2.9027 no . 1_655 O4 H25C 3.2939 no . 1_655 O4 H47 2.8167 no . . O5 H27B 3.2881 no . 2_655 O5 H27C 2.9188 no . 2_655 O5 H41A 3.3810 no . 2_665 O5 H47 3.3587 no . . O6 H37A 3.5988 no . 2_665 O6 H41A 3.1381 no . 2_665 O6 H41B 2.5792 no . 2_665 O6 H41C 3.2848 no . 2_665 O6 H42 2.4340 no . 2_665 O7 H39A 3.2836 no . 2_655 O7 H39C 2.4830 no . 2_655 O8 H15A 3.1316 no . 2_656 O8 H15B 3.3835 no . 2_656 O8 H17B 3.4935 no . 2_656 O10 H41A 2.6754 no . 2_665 O10 H47 2.7915 no . . O11 H25A 3.5115 no . 1_655 O11 H25B 2.7321 no . 1_655 O11 H27A 3.5367 no . 2_655 O11 H27C 3.3224 no . 2_655 O12 H35C 2.7366 no . 2_655 O12 H42 3.4421 no . 2_665 O13 H37A 2.5490 no . 2_665 O13 H41A 3.1136 no . 2_665 O13 H41B 2.8115 no . 2_665 O15 H22 3.2738 no . 1_565 N2 H15A 3.4758 no . 2_656 C3 H31B 3.3950 no . 1_455 C3 H31C 3.1438 no . 1_455 C4 H31B 2.7860 no . 1_455 C4 H31C 3.1384 no . 1_455 C4 H45B 3.1233 no . 2_566 C4 H46C 3.3346 no . 2_566 C5 H45A 3.3548 no . 1_545 C5 H45B 3.3027 no . 1_545 C5 H45B 3.4562 no . 2_566 C5 H46C 3.4326 no . 1_545 C5 H46C 3.1528 no . 2_566 C6 H31B 3.3878 no . 2_656 C6 H45A 2.9665 no . 1_545 C6 H45B 2.8017 no . 1_545 C6 H46C 3.5988 no . 2_566 C7 H12 3.3646 no . 2_656 C7 H15A 3.4888 no . 2_656 C7 H15C 3.5516 no . 2_656 C7 H45A 3.2675 no . 1_545 C7 H45B 3.5966 no . 1_545 C10 H46A 3.1349 no . 2_566 C10 H46C 3.4267 no . 2_566 C12 H7 3.4737 no . 2_656 C12 H12 3.4324 no . 2_656 C12 H13 3.0617 no . 2_656 C13 H12 3.0118 no . 2_656 C13 H15A 3.5145 no . 2_656 C15 H7 3.0697 no . 2_656 C15 H35A 3.2645 no . 2_656 C15 H43A 3.3846 no . 2_666 C15 H43B 3.3803 no . 2_666 C16 H44A 3.5353 no . . C16 H44C 3.5166 no . . C16 H44C 3.2238 no . 2_666 C17 H31A 3.3960 no . 2_656 C17 H46B 2.9590 no . 2_566 C17 H46C 3.3789 no . 2_566 C18 H39B 3.5892 no . 2_655 C18 H39C 3.1854 no . 2_655 C19 H31C 3.0606 no . 1_455 C19 H39B 3.1354 no . 2_655 C19 H39C 3.3536 no . 2_655 C20 H31C 2.8675 no . 1_455 C20 H39B 2.7736 no . 2_655 C20 H39C 3.5424 no . 2_655 C21 H31C 3.3032 no . 1_455 C21 H39B 2.9464 no . 2_655 C22 H39B 3.4110 no . 2_655 C22 H39C 3.4459 no . 2_655 C22 H43B 3.5330 no . 1_545 C22 H45A 2.9813 no . 1_545 C23 H39C 3.2257 no . 2_655 C23 H43B 3.5931 no . 1_545 C23 H45A 3.1957 no . 1_545 C24 H39B 3.5579 no . 2_655 C25 H29B 3.3549 no . 2_555 C25 H31A 3.5377 no . 1_455 C25 H35B 3.2382 no . 1_455 C26 H33A 3.0491 no . 2_655 C26 H46B 3.2515 no . 1_545 C27 H27A 3.5491 no . 2_555 C27 H33A 3.1875 no . 2_655 C27 H39B 2.8668 no . 2_655 C28 H35B 3.5106 no . 2_655 C28 H35C 3.3814 no . 2_655 C28 H39A 3.2590 no . 2_655 C28 H42 3.5429 no . 2_665 C29 H25A 3.3905 no . 2_555 C29 H27B 3.3926 no . 2_555 C29 H35B 3.3128 no . 2_655 C30 H25B 3.3981 no . 1_655 C30 H25C 3.1682 no . 1_655 C30 H47 3.4455 no . . C31 H4 2.9852 no . 1_655 C31 H6 3.5492 no . 2_656 C31 H17B 3.4898 no . 2_656 C31 H25C 3.1085 no . 1_655 C32 H27C 3.0652 no . 2_655 C32 H41A 3.0877 no . 2_665 C32 H41B 3.1180 no . 2_665 C32 H41C 3.2187 no . 2_665 C33 H26C 3.3404 no . 2_655 C33 H27C 3.3484 no . 2_655 C33 H41B 3.4962 no . 2_665 C33 H41C 3.0168 no . 2_665 C34 H39C 3.2286 no . 2_655 C35 H15B 3.2141 no . 2_656 C35 H25A 3.4074 no . 1_655 C35 H29B 3.4216 no . 2_655 C35 H39C 3.2878 no . 2_655 C36 H41A 3.2137 no . 2_665 C37 H41A 3.2213 no . 2_665 C37 H42 3.4499 no . . C38 H27C 3.1270 no . 2_655 C38 H35C 3.4543 no . 2_655 C39 H27A 3.3062 no . 2_655 C39 H27C 3.2012 no . 2_655 C39 H35C 3.4032 no . 2_655 C40 H37A 3.0672 no . 2_665 C41 H33B 3.2501 no . 2_665 C41 H33C 3.5027 no . 2_665 C41 H37A 3.2122 no . 2_665 C42 H33C 3.5593 no . 2_665 C42 H37C 3.3439 no . . C43 H15C 3.0190 no . 2_666 C43 H22 3.5224 no . 1_565 C44 H16A 3.5176 no . . C44 H16B 3.2283 no . . C44 H16C 3.4490 no . 2_666 C45 H4 3.5032 no . 2_566 C45 H6 3.1859 no . 1_565 C45 H22 3.3321 no . 1_565 C45 H26B 3.5602 no . 1_565 C46 H10 3.1691 no . 2_566 C46 H17C 2.5820 no . 2_566 C46 H26B 3.1814 no . 1_565 C47 H37B 3.5051 no . . H3 Cl4 3.2904 no . 1_455 H3 Cl6 3.1105 no . 1_455 H3 H31B 3.3423 no . 1_455 H3 H31C 2.9784 no . 1_455 H4 Cl4 3.3895 no . 1_455 H4 C31 2.9852 no . 1_455 H4 C45 3.5032 no . 2_566 H4 H31A 3.3794 no . 1_455 H4 H31B 2.2210 no . 1_455 H4 H31C 3.0013 no . 1_455 H4 H45B 2.6088 no . 2_566 H4 H46C 3.4962 no . 2_566 H6 C31 3.5492 no . 2_656 H6 C45 3.1859 no . 1_545 H6 H31B 2.6900 no . 2_656 H6 H43A 3.5485 no . 1_545 H6 H45A 3.0637 no . 1_545 H6 H45B 2.4228 no . 1_545 H7 C12 3.4737 no . 2_656 H7 C15 3.0697 no . 2_656 H7 H12 2.5321 no . 2_656 H7 H15A 2.5710 no . 2_656 H7 H15C 2.7056 no . 2_656 H7 H45A 3.5435 no . 1_545 H9 H46A 3.5770 no . 2_566 H10 Cl1 3.2837 no . . H10 C46 3.1691 no . 2_566 H10 H46A 2.4952 no . 2_566 H10 H46B 3.3771 no . 2_566 H10 H46C 3.1811 no . 2_566 H12 C7 3.3646 no . 2_656 H12 C12 3.4324 no . 2_656 H12 C13 3.0118 no . 2_656 H12 H7 2.5321 no . 2_656 H12 H12 3.3763 no . 2_656 H12 H13 2.6182 no . 2_656 H13 C12 3.0617 no . 2_656 H13 H12 2.6182 no . 2_656 H13 H13 3.5863 no . 2_656 H13 H15A 2.8391 no . 2_656 H13 H17B 3.2722 no . 2_656 H15A O8 3.1316 no . 2_656 H15A N2 3.4758 no . 2_656 H15A C7 3.4888 no . 2_656 H15A C13 3.5145 no . 2_656 H15A H7 2.5710 no . 2_656 H15A H13 2.8391 no . 2_656 H15A H23 3.5374 no . 2_656 H15A H35A 3.4042 no . 2_656 H15B O8 3.3835 no . 2_656 H15B C35 3.2141 no . 2_656 H15B H23 3.3371 no . 2_656 H15B H35A 2.3660 no . 2_656 H15B H35B 3.4702 no . 2_656 H15B H43A 3.5969 no . 2_666 H15B H43B 3.1602 no . 2_666 H15C C7 3.5516 no . 2_656 H15C C43 3.0190 no . 2_666 H15C H7 2.7056 no . 2_656 H15C H23 3.4899 no . 2_656 H15C H43A 2.4572 no . 2_666 H15C H43B 2.7160 no . 2_666 H15C H44C 3.4081 no . 2_666 H16A Cl2 3.0910 no . 2_666 H16A C44 3.5176 no . . H16A H44A 3.5443 no . . H16A H44B 3.2066 no . . H16A H44C 3.2315 no . . H16A H44C 2.8768 no . 2_666 H16B Cl1 3.2156 no . . H16B C44 3.2283 no . . H16B H44A 2.8100 no . . H16B H44B 3.1522 no . . H16B H44C 3.1899 no . . H16C Cl1 3.5282 no . . H16C C44 3.4490 no . 2_666 H16C H43A 3.1588 no . 2_666 H16C H44C 3.5607 no . . H16C H44C 2.6804 no . 2_666 H17A H35A 3.2626 no . 2_656 H17A H35B 3.2993 no . 2_656 H17A H46B 3.3069 no . 2_566 H17B O3 3.3550 no . 2_656 H17B O8 3.4935 no . 2_656 H17B C31 3.4898 no . 2_656 H17B H13 3.2722 no . 2_656 H17B H31A 2.6511 no . 2_656 H17B H46B 3.2372 no . 2_566 H17B H46C 3.3071 no . 2_566 H17C C46 2.5820 no . 2_566 H17C H31A 3.3642 no . 2_656 H17C H46A 2.6897 no . 2_566 H17C H46B 2.0510 no . 2_566 H17C H46C 2.6064 no . 2_566 H19 Cl6 2.8557 no . 1_455 H19 H31C 3.3214 no . 1_455 H19 H39B 3.5788 no . 2_655 H20 O4 2.9969 no . 1_455 H20 H27A 3.2043 no . 2_555 H20 H27B 3.4459 no . 2_555 H20 H31C 3.0287 no . 1_455 H20 H39B 3.0243 no . 2_655 H22 Cl3 2.9029 no . 1_545 H22 O15 3.2738 no . 1_545 H22 C43 3.5224 no . 1_545 H22 C45 3.3321 no . 1_545 H22 H43B 2.8432 no . 1_545 H22 H45A 2.6620 no . 1_545 H22 H46B 3.5374 no . 1_545 H23 Cl3 3.5723 no . 1_545 H23 H15A 3.5374 no . 2_656 H23 H15B 3.3371 no . 2_656 H23 H15C 3.4899 no . 2_656 H23 H43B 2.9734 no . 1_545 H23 H45A 3.0736 no . 1_545 H25A O11 3.5115 no . 1_455 H25A C29 3.3905 no . 2_555 H25A C35 3.4074 no . 1_455 H25A H29B 2.4320 no . 2_555 H25A H35B 2.4560 no . 1_455 H25A H39A 3.2766 no . 1_455 H25B O4 2.9027 no . 1_455 H25B O11 2.7321 no . 1_455 H25B C30 3.3981 no . 1_455 H25B H27A 3.3621 no . 2_555 H25B H31C 3.5429 no . 1_455 H25B H35B 3.4305 no . 1_455 H25B H39A 3.5452 no . 1_455 H25B H39B 3.4406 no . 1_455 H25C O4 3.2939 no . 1_455 H25C C30 3.1682 no . 1_455 H25C C31 3.1085 no . 1_455 H25C H31A 2.6502 no . 1_455 H25C H31C 3.1042 no . 1_455 H25C H35B 3.4076 no . 1_455 H25C H46B 3.5616 no . 1_545 H26A H29B 3.0747 no . 2_555 H26A H29C 3.5722 no . 2_555 H26A H33A 2.8110 no . 2_655 H26B C45 3.5602 no . 1_545 H26B C46 3.1814 no . 1_545 H26B H45A 3.3587 no . 1_545 H26B H46B 2.2780 no . 1_545 H26C Cl3 3.4345 no . 1_545 H26C C33 3.3404 no . 2_655 H26C H33A 2.5005 no . 2_655 H26C H33C 3.4578 no . 2_655 H27A O11 3.5367 no . 2_655 H27A C27 3.5491 no . 2_555 H27A C39 3.3062 no . 2_655 H27A H20 3.2043 no . 2_555 H27A H25B 3.3621 no . 2_555 H27A H27A 2.6331 no . 2_555 H27A H39B 2.4012 no . 2_655 H27B O5 3.2881 no . 2_655 H27B C29 3.3926 no . 2_555 H27B H20 3.4459 no . 2_555 H27B H29A 3.0663 no . 2_555 H27B H29B 2.8181 no . 2_555 H27B H33A 2.8743 no . 2_655 H27C O5 2.9188 no . 2_655 H27C O11 3.3224 no . 2_655 H27C C32 3.0652 no . 2_655 H27C C33 3.3484 no . 2_655 H27C C38 3.1270 no . 2_655 H27C C39 3.2012 no . 2_655 H27C H33A 2.7286 no . 2_655 H27C H39B 2.5569 no . 2_655 H27C H39C 3.5458 no . 2_655 H29A Cl5 3.4600 no . 2_665 H29A H27B 3.0663 no . 2_555 H29B C25 3.3549 no . 2_555 H29B C35 3.4216 no . 2_655 H29B H25A 2.4320 no . 2_555 H29B H26A 3.0747 no . 2_555 H29B H27B 2.8181 no . 2_555 H29B H35B 2.6195 no . 2_655 H29B H35C 3.4498 no . 2_655 H29B H39A 3.0025 no . 2_655 H29C Cl2 3.0378 no . 2_665 H29C H26A 3.5722 no . 2_555 H29C H35B 3.4757 no . 2_655 H29C H42 3.4509 no . 2_665 H31A C17 3.3960 no . 2_656 H31A C25 3.5377 no . 1_655 H31A H4 3.3794 no . 1_655 H31A H17B 2.6511 no . 2_656 H31A H17C 3.3642 no . 2_656 H31A H25C 2.6502 no . 1_655 H31A H46B 3.4222 no . 1_645 H31A H46C 2.9861 no . 1_645 H31B Cl4 3.0010 no . . H31B C3 3.3950 no . 1_655 H31B C4 2.7860 no . 1_655 H31B C6 3.3878 no . 2_656 H31B H3 3.3423 no . 1_655 H31B H4 2.2210 no . 1_655 H31B H6 2.6900 no . 2_656 H31C Cl4 3.4450 no . . H31C C3 3.1438 no . 1_655 H31C C4 3.1384 no . 1_655 H31C C19 3.0606 no . 1_655 H31C C20 2.8675 no . 1_655 H31C C21 3.3032 no . 1_655 H31C H3 2.9784 no . 1_655 H31C H4 3.0013 no . 1_655 H31C H19 3.3214 no . 1_655 H31C H20 3.0287 no . 1_655 H31C H25B 3.5429 no . 1_655 H31C H25C 3.1042 no . 1_655 H33A C26 3.0491 no . 2_655 H33A C27 3.1875 no . 2_655 H33A H26A 2.8110 no . 2_655 H33A H26C 2.5005 no . 2_655 H33A H27B 2.8743 no . 2_655 H33A H27C 2.7286 no . 2_655 H33B C41 3.2501 no . 2_665 H33B H41A 3.2702 no . 2_665 H33B H41B 3.4598 no . 2_665 H33B H41C 2.5613 no . 2_665 H33C Cl1 2.9488 no . 2_665 H33C Cl3 3.5907 no . 2_665 H33C C41 3.5027 no . 2_665 H33C C42 3.5593 no . 2_665 H33C H26C 3.4578 no . 2_655 H33C H41B 3.2781 no . 2_665 H33C H41C 2.9418 no . 2_665 H33C H42 3.5081 no . 2_665 H35A Cl2 3.5117 no . 1_545 H35A Cl3 3.1949 no . 1_545 H35A C15 3.2645 no . 2_656 H35A H15A 3.4042 no . 2_656 H35A H15B 2.3660 no . 2_656 H35A H17A 3.2626 no . 2_656 H35B C25 3.2382 no . 1_655 H35B C28 3.5106 no . 2_655 H35B C29 3.3128 no . 2_655 H35B H15B 3.4702 no . 2_656 H35B H17A 3.2993 no . 2_656 H35B H25A 2.4560 no . 1_655 H35B H25B 3.4305 no . 1_655 H35B H25C 3.4076 no . 1_655 H35B H29B 2.6195 no . 2_655 H35B H29C 3.4757 no . 2_655 H35C O1 3.4204 no . 2_655 H35C O12 2.7366 no . 2_655 H35C C28 3.3814 no . 2_655 H35C C38 3.4543 no . 2_655 H35C C39 3.4032 no . 2_655 H35C H29B 3.4498 no . 2_655 H35C H39C 2.6361 no . 2_655 H37A O1 3.0900 no . 2_665 H37A O6 3.5988 no . 2_665 H37A O13 2.5490 no . 2_665 H37A C40 3.0672 no . 2_665 H37A C41 3.2122 no . 2_665 H37A H41A 2.5745 no . 2_665 H37A H42 3.2767 no . . H37B Cl4 3.1930 no . . H37B Cl5 3.1519 no . . H37B C47 3.5051 no . . H37B H41A 3.5007 no . 2_665 H37B H42 3.5976 no . . H37B H47 3.5595 no . . H37C Cl1 2.8679 no . . H37C C42 3.3439 no . . H37C H42 2.9448 no . . H39A O2 2.7854 no . 2_655 H39A O7 3.2836 no . 2_655 H39A C28 3.2590 no . 2_655 H39A H25A 3.2766 no . 1_655 H39A H25B 3.5452 no . 1_655 H39A H29B 3.0025 no . 2_655 H39B O2 3.5160 no . 2_655 H39B C18 3.5892 no . 2_655 H39B C19 3.1354 no . 2_655 H39B C20 2.7736 no . 2_655 H39B C21 2.9464 no . 2_655 H39B C22 3.4110 no . 2_655 H39B C24 3.5579 no . 2_655 H39B C27 2.8668 no . 2_655 H39B H19 3.5788 no . 2_655 H39B H20 3.0243 no . 2_655 H39B H25B 3.4406 no . 1_655 H39B H27A 2.4012 no . 2_655 H39B H27C 2.5569 no . 2_655 H39C O2 3.2465 no . 2_655 H39C O7 2.4830 no . 2_655 H39C C18 3.1854 no . 2_655 H39C C19 3.3536 no . 2_655 H39C C20 3.5424 no . 2_655 H39C C22 3.4459 no . 2_655 H39C C23 3.2257 no . 2_655 H39C C34 3.2286 no . 2_655 H39C C35 3.2878 no . 2_655 H39C H27C 3.5458 no . 2_655 H39C H35C 2.6361 no . 2_655 H41A Cl5 3.3162 no . 2_665 H41A O5 3.3810 no . 2_665 H41A O6 3.1381 no . 2_665 H41A O10 2.6754 no . 2_665 H41A O13 3.1136 no . 2_665 H41A C32 3.0877 no . 2_665 H41A C36 3.2137 no . 2_665 H41A C37 3.2213 no . 2_665 H41A H33B 3.2702 no . 2_665 H41A H37A 2.5745 no . 2_665 H41A H37B 3.5007 no . 2_665 H41B O6 2.5792 no . 2_665 H41B O13 2.8115 no . 2_665 H41B C32 3.1180 no . 2_665 H41B C33 3.4962 no . 2_665 H41B H33B 3.4598 no . 2_665 H41B H33C 3.2781 no . 2_665 H41C Cl6 3.1359 no . 1_455 H41C O6 3.2848 no . 2_665 H41C C32 3.2187 no . 2_665 H41C C33 3.0168 no . 2_665 H41C H33B 2.5613 no . 2_665 H41C H33C 2.9418 no . 2_665 H42 Pt4 3.2169 no . 2_665 H42 O1 2.3799 no . 2_665 H42 O6 2.4340 no . 2_665 H42 O12 3.4421 no . 2_665 H42 C28 3.5429 no . 2_665 H42 C37 3.4499 no . . H42 H29C 3.4509 no . 2_665 H42 H33C 3.5081 no . 2_665 H42 H37A 3.2767 no . . H42 H37B 3.5976 no . . H42 H37C 2.9448 no . . H43A C15 3.3846 no . 2_666 H43A H6 3.5485 no . 1_565 H43A H15B 3.5969 no . 2_666 H43A H15C 2.4572 no . 2_666 H43A H16C 3.1588 no . 2_666 H43B Cl3 2.8617 no . . H43B C15 3.3803 no . 2_666 H43B C22 3.5330 no . 1_565 H43B C23 3.5931 no . 1_565 H43B H15B 3.1602 no . 2_666 H43B H15C 2.7160 no . 2_666 H43B H22 2.8432 no . 1_565 H43B H23 2.9734 no . 1_565 H44A Cl1 3.1648 no . . H44A Cl3 3.2923 no . . H44A C16 3.5353 no . . H44A H16A 3.5443 no . . H44A H16B 2.8100 no . . H44B H16A 3.2066 no . . H44B H16B 3.1522 no . . H44C Cl2 3.5274 no . . H44C C16 3.5166 no . . H44C C16 3.2238 no . 2_666 H44C H15C 3.4081 no . 2_666 H44C H16A 3.2315 no . . H44C H16A 2.8768 no . 2_666 H44C H16B 3.1899 no . . H44C H16C 3.5607 no . . H44C H16C 2.6804 no . 2_666 H45A C5 3.3548 no . 1_565 H45A C6 2.9665 no . 1_565 H45A C7 3.2675 no . 1_565 H45A C22 2.9813 no . 1_565 H45A C23 3.1957 no . 1_565 H45A H6 3.0637 no . 1_565 H45A H7 3.5435 no . 1_565 H45A H22 2.6620 no . 1_565 H45A H23 3.0736 no . 1_565 H45A H26B 3.3587 no . 1_565 H45B C4 3.1233 no . 2_566 H45B C5 3.3027 no . 1_565 H45B C5 3.4562 no . 2_566 H45B C6 2.8017 no . 1_565 H45B C7 3.5966 no . 1_565 H45B H4 2.6088 no . 2_566 H45B H6 2.4228 no . 1_565 H46A C10 3.1349 no . 2_566 H46A H9 3.5770 no . 2_566 H46A H10 2.4952 no . 2_566 H46A H17C 2.6897 no . 2_566 H46B C17 2.9590 no . 2_566 H46B C26 3.2515 no . 1_565 H46B H10 3.3771 no . 2_566 H46B H17A 3.3069 no . 2_566 H46B H17B 3.2372 no . 2_566 H46B H17C 2.0510 no . 2_566 H46B H22 3.5374 no . 1_565 H46B H25C 3.5616 no . 1_565 H46B H26B 2.2780 no . 1_565 H46B H31A 3.4222 no . 1_465 H46C C4 3.3346 no . 2_566 H46C C5 3.4326 no . 1_565 H46C C5 3.1528 no . 2_566 H46C C6 3.5988 no . 2_566 H46C C10 3.4267 no . 2_566 H46C C17 3.3789 no . 2_566 H46C H4 3.4962 no . 2_566 H46C H10 3.1811 no . 2_566 H46C H17B 3.3071 no . 2_566 H46C H17C 2.6064 no . 2_566 H46C H31A 2.9861 no . 1_465 H47 O4 2.8167 no . . H47 O5 3.3587 no . . H47 O10 2.7915 no . . H47 C30 3.4455 no . . H47 H37B 3.5595 no . . #============================================================================== # End of CIF #==============================================================================