# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Eva Fischer Fodor' 'Ioana Brie' 'Luminita Dumitrescu' 'Evamarie Hey-Hawkins' 'Peter Lonnecke' 'Natalia Moldovan' 'Olga Soritau' 'Piroska Virag' _publ_contact_author_name 'Eva Fischer Fodor' _publ_contact_author_email FISCHER.EVA@IOCN.RO _publ_section_title ; The CellScan Technology for In Vitro Studies on Novel Platinum Complexes with Organoarsenic Ligands ; # Attachment 'cif.txt' data_c1696fin _database_code_depnum_ccdc_archive 'CCDC 693566' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H42 As2 I2 O2 Pt' _chemical_formula_weight 1177.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.3016(16) _cell_length_b 18.216(3) _cell_length_c 12.156(2) _cell_angle_alpha 90.00 _cell_angle_beta 106.261(3) _cell_angle_gamma 90.00 _cell_volume 1977.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 899 _cell_measurement_theta_min 3.20 _cell_measurement_theta_max 28.78 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.978 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 6.805 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3431 _exptl_absorpt_correction_T_max 0.5494 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12871 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 29.40 _reflns_number_total 4868 _reflns_number_gt 4021 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SIR92 (Giacovazzo 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick,1997)' _computing_molecular_graphics 'ORTEP3 for Windows (L. J. Farrugia, 1997)' _computing_publication_material 'WINGX (L.J. Farrugia,1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.1252P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4868 _refine_ls_number_parameters 225 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0271 _refine_ls_wR_factor_ref 0.0685 _refine_ls_wR_factor_gt 0.0645 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.0000 0.0000 0.0000 0.02150(6) Uani 1 2 d S . . I1 I 0.15253(3) -0.119056(16) -0.00145(2) 0.03733(8) Uani 1 1 d . . . As1 As 0.02385(4) -0.01221(2) 0.20271(3) 0.02368(9) Uani 1 1 d . . . O1 O 0.2691(4) 0.09515(17) 0.2411(3) 0.0421(8) Uani 1 1 d . . . C1 C 0.0446(5) 0.0786(2) 0.2891(3) 0.0278(8) Uani 1 1 d . . . C2 C 0.1672(5) 0.1240(2) 0.2907(4) 0.0318(9) Uani 1 1 d . . . C3 C 0.1798(5) 0.1923(2) 0.3447(4) 0.0388(10) Uani 1 1 d . . . H3 H 0.2601 0.2237 0.3450 0.047 Uiso 1 1 calc R . . C4 C 0.0724(5) 0.2134(2) 0.3980(4) 0.0414(11) Uani 1 1 d . . . H4 H 0.0815 0.2591 0.4352 0.050 Uiso 1 1 calc R . . C5 C -0.0471(5) 0.1687(3) 0.3974(4) 0.0423(11) Uani 1 1 d . . . H5 H -0.1185 0.1836 0.4344 0.051 Uiso 1 1 calc R . . C6 C -0.0610(5) 0.1020(3) 0.3423(4) 0.0352(9) Uani 1 1 d . . . H6 H -0.1436 0.0718 0.3406 0.042 Uiso 1 1 calc R . . C7 C 0.3899(5) 0.1397(3) 0.2243(4) 0.0396(10) Uani 1 1 d . . . H7 H 0.4383 0.1666 0.2959 0.047 Uiso 1 1 calc R . . C8 C 0.4987(5) 0.0829(3) 0.2013(4) 0.0478(12) Uani 1 1 d . . . H8A H 0.5294 0.0496 0.2660 0.072 Uiso 1 1 calc R . . H8B H 0.5861 0.1076 0.1904 0.072 Uiso 1 1 calc R . . H8C H 0.4498 0.0553 0.1328 0.072 Uiso 1 1 calc R . . C9 C 0.3357(8) 0.1938(3) 0.1273(5) 0.0620(16) Uani 1 1 d . . . H9A H 0.2901 0.1674 0.0569 0.093 Uiso 1 1 calc R . . H9B H 0.4198 0.2223 0.1183 0.093 Uiso 1 1 calc R . . H9C H 0.2624 0.2265 0.1444 0.093 Uiso 1 1 calc R . . C10 C -0.1586(4) -0.0549(2) 0.2215(3) 0.0294(8) Uani 1 1 d . . . C11 C -0.1687(5) -0.0777(3) 0.3286(4) 0.0377(10) Uani 1 1 d . . . H11 H -0.0860 -0.0722 0.3935 0.045 Uiso 1 1 calc R . . C12 C -0.2996(5) -0.1081(3) 0.3394(4) 0.0433(11) Uani 1 1 d . . . H12 H -0.3067 -0.1227 0.4118 0.052 Uiso 1 1 calc R . . C13 C -0.4208(5) -0.1173(3) 0.2438(5) 0.0461(12) Uani 1 1 d . . . H13 H -0.5101 -0.1381 0.2513 0.055 Uiso 1 1 calc R . . C14 C -0.4102(5) -0.0960(3) 0.1377(4) 0.0434(11) Uani 1 1 d . . . H14 H -0.4919 -0.1034 0.0727 0.052 Uiso 1 1 calc R . . C15 C -0.2808(5) -0.0638(2) 0.1257(4) 0.0363(10) Uani 1 1 d . . . H15 H -0.2755 -0.0481 0.0532 0.044 Uiso 1 1 calc R . . C16 C 0.1701(4) -0.0763(2) 0.3045(3) 0.0265(8) Uani 1 1 d . . . C17 C 0.2832(5) -0.0498(2) 0.3945(4) 0.0335(9) Uani 1 1 d . . . H17 H 0.2947 0.0011 0.4064 0.040 Uiso 1 1 calc R . . C18 C 0.3804(5) -0.0978(3) 0.4675(4) 0.0413(11) Uani 1 1 d . . . H18 H 0.4581 -0.0792 0.5283 0.050 Uiso 1 1 calc R . . C19 C 0.3638(5) -0.1725(3) 0.4516(4) 0.0426(11) Uani 1 1 d . . . H19 H 0.4295 -0.2049 0.5016 0.051 Uiso 1 1 calc R . . C20 C 0.2502(5) -0.1997(2) 0.3618(4) 0.0404(10) Uani 1 1 d . . . H20 H 0.2386 -0.2506 0.3502 0.048 Uiso 1 1 calc R . . C21 C 0.1531(5) -0.1515(2) 0.2889(4) 0.0334(9) Uani 1 1 d . . . H21 H 0.0750 -0.1700 0.2284 0.040 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02380(10) 0.02030(10) 0.02150(10) 0.00050(7) 0.00818(7) -0.00048(8) I1 0.04537(17) 0.03372(16) 0.03511(16) 0.00337(11) 0.01492(13) 0.01093(12) As1 0.02640(19) 0.02376(19) 0.02183(19) 0.00061(14) 0.00829(15) -0.00100(14) O1 0.0434(18) 0.0314(16) 0.059(2) -0.0044(14) 0.0264(16) -0.0061(14) C1 0.032(2) 0.0256(19) 0.025(2) -0.0016(15) 0.0073(16) 0.0035(16) C2 0.037(2) 0.027(2) 0.032(2) -0.0022(16) 0.0116(18) 0.0017(17) C3 0.041(2) 0.031(2) 0.041(3) -0.0055(18) 0.006(2) -0.0034(19) C4 0.054(3) 0.031(2) 0.033(2) -0.0079(17) 0.000(2) 0.013(2) C5 0.044(3) 0.050(3) 0.033(2) -0.007(2) 0.010(2) 0.017(2) C6 0.034(2) 0.042(2) 0.029(2) -0.0014(18) 0.0085(18) 0.0034(19) C7 0.038(2) 0.039(2) 0.040(3) 0.0010(19) 0.007(2) -0.009(2) C8 0.029(2) 0.073(4) 0.041(3) 0.000(2) 0.010(2) 0.010(2) C9 0.103(5) 0.035(3) 0.046(3) 0.011(2) 0.017(3) 0.017(3) C10 0.028(2) 0.032(2) 0.030(2) 0.0029(16) 0.0100(17) -0.0003(16) C11 0.039(2) 0.046(3) 0.028(2) 0.0058(18) 0.0099(19) -0.001(2) C12 0.047(3) 0.049(3) 0.042(3) 0.016(2) 0.025(2) 0.002(2) C13 0.038(2) 0.050(3) 0.055(3) 0.007(2) 0.021(2) -0.006(2) C14 0.029(2) 0.058(3) 0.041(3) -0.002(2) 0.008(2) -0.012(2) C15 0.035(2) 0.045(3) 0.029(2) 0.0009(18) 0.0094(18) -0.0065(19) C16 0.028(2) 0.0285(19) 0.025(2) 0.0034(15) 0.0113(16) 0.0014(15) C17 0.034(2) 0.035(2) 0.031(2) -0.0015(17) 0.0076(18) -0.0035(18) C18 0.032(2) 0.053(3) 0.034(2) 0.005(2) 0.0007(19) -0.003(2) C19 0.043(3) 0.049(3) 0.036(3) 0.015(2) 0.013(2) 0.015(2) C20 0.054(3) 0.030(2) 0.043(3) 0.0054(19) 0.023(2) 0.004(2) C21 0.040(2) 0.029(2) 0.029(2) -0.0007(16) 0.0067(18) -0.0028(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 As1 2.4217(6) . ? Pt1 As1 2.4217(6) 3 ? Pt1 I1 2.5943(4) 3 ? Pt1 I1 2.5943(4) . ? As1 C10 1.937(4) . ? As1 C1 1.940(4) . ? As1 C16 1.950(4) . ? O1 C2 1.363(5) . ? O1 C7 1.446(5) . ? C1 C6 1.386(6) . ? C1 C2 1.405(6) . ? C2 C3 1.396(6) . ? C3 C4 1.388(7) . ? C4 C5 1.376(7) . ? C5 C6 1.377(6) . ? C7 C9 1.511(6) . ? C7 C8 1.528(7) . ? C10 C15 1.391(6) . ? C10 C11 1.395(6) . ? C11 C12 1.378(6) . ? C12 C13 1.384(7) . ? C13 C14 1.376(7) . ? C14 C15 1.383(6) . ? C16 C17 1.375(6) . ? C16 C21 1.386(6) . ? C17 C18 1.385(6) . ? C18 C19 1.378(7) . ? C19 C20 1.380(7) . ? C20 C21 1.387(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag As1 Pt1 As1 180.000(17) . 3 ? As1 Pt1 I1 87.955(11) . 3 ? As1 Pt1 I1 92.045(11) 3 3 ? As1 Pt1 I1 92.045(11) . . ? As1 Pt1 I1 87.955(11) 3 . ? I1 Pt1 I1 180.000(16) 3 . ? C10 As1 C1 103.65(17) . . ? C10 As1 C16 99.42(16) . . ? C1 As1 C16 102.75(17) . . ? C10 As1 Pt1 108.84(12) . . ? C1 As1 Pt1 116.08(12) . . ? C16 As1 Pt1 123.35(11) . . ? C2 O1 C7 120.6(3) . . ? C6 C1 C2 119.4(4) . . ? C6 C1 As1 122.6(3) . . ? C2 C1 As1 117.8(3) . . ? O1 C2 C3 125.1(4) . . ? O1 C2 C1 115.4(3) . . ? C3 C2 C1 119.5(4) . . ? C4 C3 C2 119.3(4) . . ? C5 C4 C3 121.3(4) . . ? C4 C5 C6 119.4(4) . . ? C5 C6 C1 121.1(4) . . ? O1 C7 C9 111.9(4) . . ? O1 C7 C8 103.1(4) . . ? C9 C7 C8 113.1(4) . . ? C15 C10 C11 119.6(4) . . ? C15 C10 As1 119.1(3) . . ? C11 C10 As1 121.3(3) . . ? C12 C11 C10 120.0(4) . . ? C11 C12 C13 120.2(4) . . ? C14 C13 C12 119.8(4) . . ? C13 C14 C15 120.8(4) . . ? C14 C15 C10 119.5(4) . . ? C17 C16 C21 119.2(4) . . ? C17 C16 As1 122.5(3) . . ? C21 C16 As1 118.2(3) . . ? C16 C17 C18 120.3(4) . . ? C19 C18 C17 120.4(4) . . ? C18 C19 C20 119.7(4) . . ? C19 C20 C21 119.7(4) . . ? C16 C21 C20 120.6(4) . . ? _diffrn_measured_fraction_theta_max 0.893 _diffrn_reflns_theta_full 29.40 _diffrn_measured_fraction_theta_full 0.893 _refine_diff_density_max 1.014 _refine_diff_density_min -1.436 _refine_diff_density_rms 0.130 data_c1825fin _database_code_depnum_ccdc_archive 'CCDC 693567' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H42 As2 Cl10 O2 Pt' _chemical_formula_weight 1278.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M p-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.191(3) _cell_length_b 11.690(3) _cell_length_c 13.444(4) _cell_angle_alpha 114.160(4) _cell_angle_beta 92.344(4) _cell_angle_gamma 105.966(4) _cell_volume 1247.6(6) _cell_formula_units_Z 1 _cell_measurement_temperature 210(2) _cell_measurement_reflns_used 977 _cell_measurement_theta_min 3.08 _cell_measurement_theta_max 29.24 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.701 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 624 _exptl_absorpt_coefficient_mu 4.697 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3331 _exptl_absorpt_correction_T_max 0.4535 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 210(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'ccd diffractometer (AXS Bruker)' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13002 _diffrn_reflns_av_R_equivalents 0.0230 _diffrn_reflns_av_sigmaI/netI 0.0285 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 29.24 _reflns_number_total 6044 _reflns_number_gt 5489 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick,1997)' _computing_molecular_graphics 'ORTEP3 for Windows (L. J. Farrugia, 1997)' _computing_publication_material 'WINGX (L.J. Farrugia,1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.6279P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6044 _refine_ls_number_parameters 260 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0384 _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0809 _refine_ls_wR_factor_gt 0.0788 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.5000 0.5000 0.5000 0.02385(6) Uani 1 2 d S . . As1 As 0.50736(4) 0.71124(3) 0.50882(3) 0.02513(8) Uani 1 1 d . . . Cl1 Cl 0.30310(10) 0.40405(9) 0.34990(8) 0.0363(2) Uani 1 1 d . . . Cl2 Cl 0.2299(4) 0.5413(2) 0.0646(2) 0.1301(10) Uani 1 1 d . . . Cl3 Cl 0.0662(2) 0.29286(18) 0.07039(14) 0.0902(5) Uani 1 1 d . . . Cl4 Cl 0.5050(3) 0.28624(17) 0.06330(14) 0.0903(6) Uani 1 1 d . . . Cl5 Cl 0.2746(3) 0.02697(18) -0.03862(15) 0.0993(6) Uani 1 1 d . . . O1 O 0.2523(3) 0.6695(3) 0.6259(3) 0.0459(7) Uani 1 1 d . . . C1 C 0.3053(4) 0.7239(4) 0.4797(3) 0.0295(7) Uani 1 1 d . . . C2 C 0.1990(4) 0.6957(4) 0.5441(3) 0.0344(8) Uani 1 1 d . . . C3 C 0.0496(5) 0.6974(5) 0.5227(4) 0.0478(10) Uani 1 1 d . . . H3 H -0.0237 0.6773 0.5649 0.057 Uiso 1 1 calc R . . C4 C 0.0109(5) 0.7288(5) 0.4389(4) 0.0547(12) Uani 1 1 d . . . H4 H -0.0896 0.7296 0.4244 0.066 Uiso 1 1 calc R . . C5 C 0.1156(5) 0.7587(5) 0.3764(4) 0.0496(11) Uani 1 1 d . . . H5 H 0.0875 0.7814 0.3206 0.059 Uiso 1 1 calc R . . C6 C 0.2646(5) 0.7554(4) 0.3961(3) 0.0379(8) Uani 1 1 d . . . H6 H 0.3368 0.7744 0.3529 0.045 Uiso 1 1 calc R . . C7 C 0.1523(6) 0.6523(6) 0.7007(4) 0.0632(14) Uani 1 1 d . . . H7A H 0.1314 0.7343 0.7426 0.095 Uiso 1 1 calc R . . H7B H 0.2009 0.6281 0.7512 0.095 Uiso 1 1 calc R . . H7C H 0.0566 0.5827 0.6593 0.095 Uiso 1 1 calc R . . C8 C 0.6083(4) 0.8730(4) 0.6415(3) 0.0306(7) Uani 1 1 d . . . C9 C 0.5280(5) 0.9595(4) 0.6946(3) 0.0393(9) Uani 1 1 d . . . H9 H 0.4240 0.9390 0.6666 0.047 Uiso 1 1 calc R . . C10 C 0.6018(6) 1.0761(4) 0.7889(4) 0.0486(11) Uani 1 1 d . . . H10 H 0.5475 1.1346 0.8242 0.058 Uiso 1 1 calc R . . C11 C 0.7535(6) 1.1063(5) 0.8308(4) 0.0537(12) Uani 1 1 d . . . H11 H 0.8024 1.1849 0.8950 0.064 Uiso 1 1 calc R . . C12 C 0.8344(5) 1.0209(4) 0.7782(4) 0.0494(11) Uani 1 1 d . . . H12 H 0.9379 1.0415 0.8073 0.059 Uiso 1 1 calc R . . C13 C 0.7629(5) 0.9047(4) 0.6825(3) 0.0393(9) Uani 1 1 d . . . H13 H 0.8187 0.8482 0.6458 0.047 Uiso 1 1 calc R . . C14 C 0.6097(4) 0.7450(4) 0.3952(3) 0.0297(7) Uani 1 1 d . . . C15 C 0.6943(5) 0.8726(4) 0.4129(4) 0.0392(9) Uani 1 1 d . . . H15 H 0.7025 0.9451 0.4808 0.047 Uiso 1 1 calc R . . C16 C 0.7666(5) 0.8920(5) 0.3296(4) 0.0485(11) Uani 1 1 d . . . H16 H 0.8246 0.9779 0.3416 0.058 Uiso 1 1 calc R . . C17 C 0.7539(5) 0.7863(5) 0.2297(4) 0.0529(12) Uani 1 1 d . . . H17 H 0.8025 0.8001 0.1736 0.063 Uiso 1 1 calc R . . C18 C 0.6701(6) 0.6607(6) 0.2122(4) 0.0614(14) Uani 1 1 d . . . H18 H 0.6608 0.5888 0.1436 0.074 Uiso 1 1 calc R . . C19 C 0.5985(5) 0.6389(5) 0.2956(3) 0.0461(10) Uani 1 1 d . . . H19 H 0.5432 0.5525 0.2838 0.055 Uiso 1 1 calc R . . C20 C 0.1426(11) 0.4618(7) 0.1374(5) 0.100(3) Uani 1 1 d . . . H20A H 0.0597 0.4972 0.1653 0.119 Uiso 1 1 calc R . . H20B H 0.2176 0.4846 0.2020 0.119 Uiso 1 1 calc R . . C21 C 0.3888(9) 0.1551(6) 0.0843(5) 0.0752(17) Uani 1 1 d . . . H21A H 0.4539 0.1210 0.1167 0.090 Uiso 1 1 calc R . . H21B H 0.3225 0.1876 0.1370 0.090 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02041(9) 0.02547(10) 0.02880(10) 0.01311(7) 0.00475(6) 0.00999(7) As1 0.02172(17) 0.02661(18) 0.03066(18) 0.01383(15) 0.00625(14) 0.01084(14) Cl1 0.0322(4) 0.0347(5) 0.0399(5) 0.0172(4) -0.0039(4) 0.0073(4) Cl2 0.200(3) 0.0916(15) 0.1111(16) 0.0535(13) 0.0691(18) 0.0459(17) Cl3 0.0891(12) 0.0792(11) 0.0706(10) 0.0215(8) -0.0093(9) 0.0009(9) Cl4 0.1214(15) 0.0653(9) 0.0673(9) 0.0244(8) 0.0282(9) 0.0101(9) Cl5 0.1329(17) 0.0672(10) 0.0776(11) 0.0303(9) 0.0093(11) 0.0055(10) O1 0.0396(16) 0.064(2) 0.0538(17) 0.0386(16) 0.0220(14) 0.0231(15) C1 0.0244(16) 0.0298(17) 0.0386(19) 0.0157(15) 0.0087(14) 0.0136(14) C2 0.0291(18) 0.0346(19) 0.042(2) 0.0156(16) 0.0092(15) 0.0145(15) C3 0.030(2) 0.053(3) 0.065(3) 0.026(2) 0.0174(19) 0.0180(19) C4 0.032(2) 0.066(3) 0.079(3) 0.036(3) 0.010(2) 0.028(2) C5 0.042(2) 0.059(3) 0.059(3) 0.031(2) 0.003(2) 0.028(2) C6 0.0324(19) 0.041(2) 0.046(2) 0.0210(18) 0.0051(16) 0.0165(16) C7 0.057(3) 0.085(4) 0.059(3) 0.044(3) 0.028(2) 0.018(3) C8 0.0324(18) 0.0286(17) 0.0325(17) 0.0156(14) 0.0059(14) 0.0085(14) C9 0.044(2) 0.036(2) 0.037(2) 0.0125(16) 0.0069(17) 0.0168(18) C10 0.063(3) 0.035(2) 0.042(2) 0.0097(18) 0.009(2) 0.019(2) C11 0.067(3) 0.038(2) 0.041(2) 0.0100(19) 0.001(2) 0.007(2) C12 0.038(2) 0.046(2) 0.054(3) 0.023(2) -0.006(2) -0.0017(19) C13 0.034(2) 0.038(2) 0.046(2) 0.0206(18) 0.0048(17) 0.0092(17) C14 0.0213(15) 0.0381(19) 0.0373(18) 0.0205(16) 0.0081(14) 0.0140(14) C15 0.042(2) 0.037(2) 0.052(2) 0.0252(18) 0.0195(18) 0.0212(18) C16 0.042(2) 0.051(3) 0.070(3) 0.041(2) 0.021(2) 0.017(2) C17 0.043(2) 0.071(3) 0.052(3) 0.037(3) 0.017(2) 0.013(2) C18 0.059(3) 0.063(3) 0.041(2) 0.013(2) 0.017(2) 0.002(3) C19 0.040(2) 0.045(2) 0.039(2) 0.0116(18) 0.0112(18) 0.0022(18) C20 0.154(8) 0.074(4) 0.059(4) 0.030(3) 0.002(4) 0.021(5) C21 0.109(5) 0.064(4) 0.057(3) 0.031(3) 0.017(3) 0.026(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 Cl1 2.3102(10) . ? Pt1 Cl1 2.3102(10) 2_666 ? Pt1 As1 2.4050(7) . ? Pt1 As1 2.4050(7) 2_666 ? As1 C8 1.938(4) . ? As1 C1 1.940(3) . ? As1 C14 1.944(4) . ? Cl2 C20 1.693(7) . ? Cl3 C20 1.713(7) . ? Cl4 C21 1.745(6) . ? Cl5 C21 1.744(6) . ? O1 C2 1.363(5) . ? O1 C7 1.428(5) . ? C1 C6 1.385(5) . ? C1 C2 1.392(5) . ? C2 C3 1.399(5) . ? C3 C4 1.381(7) . ? C4 C5 1.370(7) . ? C5 C6 1.398(6) . ? C8 C13 1.392(5) . ? C8 C9 1.393(5) . ? C9 C10 1.390(6) . ? C10 C11 1.374(7) . ? C11 C12 1.387(7) . ? C12 C13 1.394(6) . ? C14 C19 1.379(6) . ? C14 C15 1.394(5) . ? C15 C16 1.391(6) . ? C16 C17 1.375(7) . ? C17 C18 1.373(7) . ? C18 C19 1.398(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Pt1 Cl1 180.0 . 2_666 ? Cl1 Pt1 As1 87.66(3) . . ? Cl1 Pt1 As1 92.34(3) 2_666 . ? Cl1 Pt1 As1 92.34(3) . 2_666 ? Cl1 Pt1 As1 87.66(3) 2_666 2_666 ? As1 Pt1 As1 180.0 . 2_666 ? C8 As1 C1 103.36(16) . . ? C8 As1 C14 102.45(16) . . ? C1 As1 C14 103.37(15) . . ? C8 As1 Pt1 120.60(11) . . ? C1 As1 Pt1 113.36(11) . . ? C14 As1 Pt1 111.79(11) . . ? C2 O1 C7 117.7(4) . . ? C6 C1 C2 120.4(3) . . ? C6 C1 As1 122.1(3) . . ? C2 C1 As1 117.4(3) . . ? O1 C2 C1 115.6(3) . . ? O1 C2 C3 124.9(4) . . ? C1 C2 C3 119.5(4) . . ? C4 C3 C2 119.3(4) . . ? C5 C4 C3 121.6(4) . . ? C4 C5 C6 119.5(4) . . ? C1 C6 C5 119.7(4) . . ? C13 C8 C9 119.7(4) . . ? C13 C8 As1 120.0(3) . . ? C9 C8 As1 120.3(3) . . ? C10 C9 C8 119.9(4) . . ? C11 C10 C9 120.5(4) . . ? C10 C11 C12 120.0(4) . . ? C11 C12 C13 120.3(4) . . ? C8 C13 C12 119.6(4) . . ? C19 C14 C15 119.9(4) . . ? C19 C14 As1 118.5(3) . . ? C15 C14 As1 121.6(3) . . ? C16 C15 C14 119.6(4) . . ? C17 C16 C15 120.4(4) . . ? C18 C17 C16 119.9(4) . . ? C17 C18 C19 120.5(5) . . ? C14 C19 C18 119.6(4) . . ? Cl2 C20 Cl3 117.7(4) . . ? Cl5 C21 Cl4 112.1(3) . . ? _diffrn_measured_fraction_theta_max 0.892 _diffrn_reflns_theta_full 29.24 _diffrn_measured_fraction_theta_full 0.892 _refine_diff_density_max 2.527 _refine_diff_density_min -1.441 _refine_diff_density_rms 0.127 data_s005_fin _database_code_depnum_ccdc_archive 'CCDC 693568' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 As2 Cl2 O2 Pt' _chemical_formula_weight 910.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2410(7) _cell_length_b 15.9426(12) _cell_length_c 18.6195(12) _cell_angle_alpha 83.834(8) _cell_angle_beta 84.727(8) _cell_angle_gamma 85.694(9) _cell_volume 3296.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 27.95 _exptl_crystal_description prism _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.835 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1760 _exptl_absorpt_coefficient_mu 6.443 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.3590 _exptl_absorpt_correction_T_max 0.5651 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Stoe IPDS area detector' _diffrn_measurement_method '\f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22550 _diffrn_reflns_av_R_equivalents 0.0410 _diffrn_reflns_av_sigmaI/netI 0.1410 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 28.00 _reflns_number_total 14616 _reflns_number_gt 8027 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE IPDS software' _computing_cell_refinement 'STOE IPDS software' _computing_data_reduction 'STOE IPDS software, STOE X-RED' _computing_structure_solution SHELXS-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP3 for Windows (L. J. Farrugia, 1997)' _computing_publication_material 'WINGX (L.J. Farrugia,1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14616 _refine_ls_number_parameters 775 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0763 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_ref 0.0605 _refine_ls_wR_factor_gt 0.0551 _refine_ls_goodness_of_fit_ref 0.706 _refine_ls_restrained_S_all 0.706 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.23813(2) 0.391903(17) 0.514776(15) 0.03059(8) Uani 1 1 d . . . As1 As 0.19274(6) 0.24893(4) 0.54447(4) 0.03346(17) Uani 1 1 d . . . As2 As 0.27999(6) 0.38378(4) 0.38970(4) 0.03329(17) Uani 1 1 d . . . Cl1 Cl 0.19387(14) 0.40276(11) 0.63950(9) 0.0403(4) Uani 1 1 d . . . Cl2 Cl 0.27719(15) 0.53502(11) 0.50110(10) 0.0423(4) Uani 1 1 d . . . O1 O -0.0435(4) 0.3446(3) 0.5316(3) 0.0494(14) Uani 1 1 d . . . H1O H -0.0039 0.3845 0.5385 0.074 Uiso 1 1 calc R . . O2 O 0.0402(4) 0.4744(3) 0.3906(3) 0.0537(15) Uani 1 1 d . . . H2O H 0.0495 0.4621 0.4343 0.081 Uiso 1 1 calc R . . C1 C 0.0490(5) 0.2379(4) 0.6089(4) 0.0321(16) Uani 1 1 d . . . C2 C -0.0520(6) 0.2892(4) 0.5931(4) 0.0378(18) Uani 1 1 d . . . C3 C -0.1596(6) 0.2819(4) 0.6376(4) 0.0408(19) Uani 1 1 d . . . H3 H -0.2277 0.3174 0.6270 0.049 Uiso 1 1 calc R . . C4 C -0.1642(6) 0.2224(5) 0.6965(4) 0.046(2) Uani 1 1 d . . . H4 H -0.2360 0.2172 0.7263 0.055 Uiso 1 1 calc R . . C5 C -0.0646(6) 0.1700(5) 0.7127(4) 0.0431(19) Uani 1 1 d . . . H5 H -0.0685 0.1289 0.7529 0.052 Uiso 1 1 calc R . . C6 C 0.0407(6) 0.1787(4) 0.6689(4) 0.0385(18) Uani 1 1 d . . . H6 H 0.1087 0.1435 0.6802 0.046 Uiso 1 1 calc R . . C7 C 0.3216(5) 0.1893(4) 0.5969(4) 0.0336(16) Uani 1 1 d . . . C8 C 0.4108(5) 0.2356(5) 0.6141(4) 0.0399(18) Uani 1 1 d . . . H8 H 0.4069 0.2945 0.6024 0.048 Uiso 1 1 calc R . . C9 C 0.5092(6) 0.1948(5) 0.6495(4) 0.048(2) Uani 1 1 d . . . H9 H 0.5720 0.2259 0.6602 0.057 Uiso 1 1 calc R . . C10 C 0.5107(7) 0.1100(5) 0.6676(4) 0.055(2) Uani 1 1 d . . . H10 H 0.5742 0.0832 0.6927 0.067 Uiso 1 1 calc R . . C11 C 0.4230(7) 0.0621(5) 0.6507(5) 0.063(3) Uani 1 1 d . . . H11 H 0.4272 0.0033 0.6633 0.076 Uiso 1 1 calc R . . C12 C 0.3252(6) 0.1024(5) 0.6135(4) 0.047(2) Uani 1 1 d . . . H12 H 0.2647 0.0707 0.6006 0.057 Uiso 1 1 calc R . . C13 C 0.1662(7) 0.1695(5) 0.4771(4) 0.0441(19) Uani 1 1 d . . . C14 C 0.0497(8) 0.1558(6) 0.4636(5) 0.064(3) Uani 1 1 d . . . H14 H -0.0160 0.1884 0.4833 0.076 Uiso 1 1 calc R . . C15 C 0.0328(10) 0.0912(6) 0.4193(6) 0.086(3) Uani 1 1 d . . . H15 H -0.0451 0.0794 0.4108 0.104 Uiso 1 1 calc R . . C16 C 0.1329(12) 0.0443(7) 0.3877(6) 0.094(4) Uani 1 1 d . . . H16 H 0.1220 0.0022 0.3577 0.112 Uiso 1 1 calc R . . C17 C 0.2427(11) 0.0610(7) 0.4014(6) 0.093(4) Uani 1 1 d . . . H17 H 0.3086 0.0293 0.3809 0.112 Uiso 1 1 calc R . . C18 C 0.2636(8) 0.1223(6) 0.4439(5) 0.068(3) Uani 1 1 d . . . H18 H 0.3426 0.1331 0.4510 0.082 Uiso 1 1 calc R . . C19 C 0.1438(5) 0.3534(4) 0.3467(4) 0.0329(16) Uani 1 1 d . . . C20 C 0.0363(6) 0.4026(5) 0.3582(4) 0.0386(18) Uani 1 1 d . . . C21 C -0.0698(6) 0.3788(5) 0.3360(4) 0.049(2) Uani 1 1 d . . . H21 H -0.1413 0.4121 0.3445 0.059 Uiso 1 1 calc R . . C22 C -0.0708(6) 0.3066(6) 0.3018(4) 0.055(2) Uani 1 1 d . . . H22 H -0.1430 0.2907 0.2872 0.066 Uiso 1 1 calc R . . C23 C 0.0331(7) 0.2577(5) 0.2887(4) 0.054(2) Uani 1 1 d . . . H23 H 0.0326 0.2086 0.2650 0.065 Uiso 1 1 calc R . . C24 C 0.1405(6) 0.2822(5) 0.3113(4) 0.0424(19) Uani 1 1 d . . . H24 H 0.2118 0.2490 0.3019 0.051 Uiso 1 1 calc R . . C25 C 0.4123(6) 0.3040(5) 0.3626(4) 0.045(2) Uani 1 1 d . . . C26 C 0.4862(7) 0.2739(6) 0.4164(5) 0.072(3) Uani 1 1 d . . . H26 H 0.4699 0.2875 0.4643 0.086 Uiso 1 1 calc R . . C27 C 0.5905(8) 0.2200(7) 0.3947(7) 0.093(4) Uani 1 1 d . . . H27 H 0.6435 0.1979 0.4293 0.112 Uiso 1 1 calc R . . C28 C 0.6121(7) 0.2013(6) 0.3255(7) 0.078(3) Uani 1 1 d . . . H28 H 0.6783 0.1647 0.3125 0.093 Uiso 1 1 calc R . . C29 C 0.5379(7) 0.2352(5) 0.2744(5) 0.062(2) Uani 1 1 d . . . H29 H 0.5551 0.2229 0.2262 0.075 Uiso 1 1 calc R . . C30 C 0.4396(6) 0.2865(5) 0.2919(4) 0.049(2) Uani 1 1 d . . . H30 H 0.3903 0.3100 0.2558 0.059 Uiso 1 1 calc R . . C31 C 0.3377(5) 0.4852(4) 0.3334(4) 0.0337(16) Uani 1 1 d . . . C32 C 0.4521(6) 0.5062(5) 0.3428(4) 0.049(2) Uani 1 1 d . . . H32 H 0.4979 0.4738 0.3768 0.059 Uiso 1 1 calc R . . C33 C 0.4977(6) 0.5751(5) 0.3015(5) 0.050(2) Uani 1 1 d . . . H33 H 0.5746 0.5903 0.3086 0.060 Uiso 1 1 calc R . . C34 C 0.4342(6) 0.6221(4) 0.2502(4) 0.0441(19) Uani 1 1 d . . . H34 H 0.4677 0.6683 0.2219 0.053 Uiso 1 1 calc R . . C35 C 0.3206(6) 0.6007(5) 0.2407(4) 0.0426(19) Uani 1 1 d . . . H35 H 0.2765 0.6329 0.2056 0.051 Uiso 1 1 calc R . . C36 C 0.2701(6) 0.5328(4) 0.2817(4) 0.0366(18) Uani 1 1 d . . . H36 H 0.1923 0.5188 0.2751 0.044 Uiso 1 1 calc R . . Pt2 Pt 0.964950(19) 0.157614(15) 0.090483(14) 0.01998(6) Uani 1 1 d . . . As3 As 1.16512(5) 0.18573(4) 0.05216(3) 0.02106(14) Uani 1 1 d . . . As4 As 0.87176(5) 0.26473(4) 0.01235(3) 0.02005(14) Uani 1 1 d . . . Cl3 Cl 1.02758(13) 0.03996(10) 0.16774(9) 0.0325(4) Uani 1 1 d . . . Cl4 Cl 0.76882(12) 0.12518(10) 0.12982(10) 0.0355(4) Uani 1 1 d . . . O3 O 1.1662(4) 0.0455(3) -0.0377(3) 0.0419(12) Uani 1 1 d . . . H3O H 1.1598 0.0054 -0.0619 0.063 Uiso 1 1 calc R . . O4 O 0.9010(3) 0.1127(3) -0.0679(3) 0.0389(12) Uani 1 1 d . . . H4O H 0.9235 0.0863 -0.1033 0.058 Uiso 1 1 calc R . . C37 C 1.2073(4) 0.1872(4) -0.0508(3) 0.0222(14) Uani 1 1 d . . . C38 C 1.1993(5) 0.1130(4) -0.0822(3) 0.0237(14) Uani 1 1 d . . . C39 C 1.2258(5) 0.1121(5) -0.1572(4) 0.0384(18) Uani 1 1 d . . . H39 H 1.2190 0.0626 -0.1793 0.046 Uiso 1 1 calc R . . C40 C 1.2619(5) 0.1847(5) -0.1981(4) 0.0385(18) Uani 1 1 d . . . H40 H 1.2811 0.1837 -0.2483 0.046 Uiso 1 1 calc R . . C41 C 1.2704(5) 0.2577(4) -0.1676(4) 0.0332(17) Uani 1 1 d . . . H41 H 1.2950 0.3066 -0.1963 0.040 Uiso 1 1 calc R . . C42 C 1.2422(4) 0.2590(4) -0.0935(4) 0.0264(15) Uani 1 1 d . . . H42 H 1.2468 0.3093 -0.0721 0.032 Uiso 1 1 calc R . . C43 C 1.2917(5) 0.1149(4) 0.0979(3) 0.0259(15) Uani 1 1 d . . . C44 C 1.3928(5) 0.0886(4) 0.0546(4) 0.0275(15) Uani 1 1 d . . . H44 H 1.3929 0.0948 0.0039 0.033 Uiso 1 1 calc R . . C45 C 1.4934(5) 0.0531(4) 0.0878(4) 0.0338(17) Uani 1 1 d . . . H45 H 1.5611 0.0332 0.0594 0.041 Uiso 1 1 calc R . . C46 C 1.4938(5) 0.0470(4) 0.1624(4) 0.0387(19) Uani 1 1 d . . . H46 H 1.5623 0.0241 0.1847 0.046 Uiso 1 1 calc R . . C47 C 1.3931(5) 0.0747(4) 0.2042(4) 0.0371(18) Uani 1 1 d . . . H47 H 1.3929 0.0698 0.2550 0.045 Uiso 1 1 calc R . . C48 C 1.2935(5) 0.1095(4) 0.1713(4) 0.0321(16) Uani 1 1 d . . . H48 H 1.2261 0.1297 0.1998 0.038 Uiso 1 1 calc R . . C49 C 1.2182(5) 0.2904(4) 0.0779(3) 0.0260(15) Uani 1 1 d . . . C50 C 1.3438(5) 0.3011(4) 0.0675(4) 0.0321(16) Uani 1 1 d . . . H50 H 1.3954 0.2624 0.0429 0.038 Uiso 1 1 calc R . . C51 C 1.3881(6) 0.3679(5) 0.0936(4) 0.0419(19) Uani 1 1 d . . . H51 H 1.4705 0.3755 0.0862 0.050 Uiso 1 1 calc R . . C52 C 1.3164(7) 0.4227(4) 0.1296(4) 0.048(2) Uani 1 1 d . . . H52 H 1.3500 0.4673 0.1481 0.058 Uiso 1 1 calc R . . C53 C 1.1953(7) 0.4157(4) 0.1404(4) 0.044(2) Uani 1 1 d . . . H53 H 1.1458 0.4556 0.1648 0.053 Uiso 1 1 calc R . . C54 C 1.1465(6) 0.3472(4) 0.1140(4) 0.0376(18) Uani 1 1 d . . . H54 H 1.0637 0.3408 0.1215 0.045 Uiso 1 1 calc R . . C55 C 0.7544(5) 0.2179(4) -0.0394(4) 0.0257(15) Uani 1 1 d . . . C56 C 0.7859(5) 0.1479(4) -0.0751(4) 0.0259(15) Uani 1 1 d . . . C57 C 0.7067(5) 0.1162(4) -0.1171(4) 0.0353(17) Uani 1 1 d . . . H57 H 0.7294 0.0680 -0.1413 0.042 Uiso 1 1 calc R . . C58 C 0.5953(5) 0.1562(4) -0.1226(4) 0.0366(18) Uani 1 1 d . . . H58 H 0.5420 0.1360 -0.1518 0.044 Uiso 1 1 calc R . . C59 C 0.5607(5) 0.2256(4) -0.0859(4) 0.0344(17) Uani 1 1 d . . . H59 H 0.4833 0.2517 -0.0891 0.041 Uiso 1 1 calc R . . C60 C 0.6396(5) 0.2570(4) -0.0445(3) 0.0281(15) Uani 1 1 d . . . H60 H 0.6161 0.3046 -0.0196 0.034 Uiso 1 1 calc R . . C61 C 0.9553(4) 0.3319(4) -0.0660(3) 0.0253(15) Uani 1 1 d . . . C62 C 0.9575(5) 0.3118(4) -0.1381(4) 0.0265(15) Uani 1 1 d . . . H62 H 0.9232 0.2626 -0.1477 0.032 Uiso 1 1 calc R . . C63 C 1.0090(5) 0.3631(4) -0.1941(4) 0.0330(17) Uani 1 1 d . . . H63 H 1.0078 0.3499 -0.2421 0.040 Uiso 1 1 calc R . . C64 C 1.0619(5) 0.4334(4) -0.1808(4) 0.0331(16) Uani 1 1 d . . . H64 H 1.0985 0.4675 -0.2197 0.040 Uiso 1 1 calc R . . C65 C 1.0629(5) 0.4550(4) -0.1113(4) 0.0329(16) Uani 1 1 d . . . H65 H 1.0990 0.5038 -0.1024 0.039 Uiso 1 1 calc R . . C66 C 1.0090(5) 0.4031(4) -0.0543(4) 0.0249(14) Uani 1 1 d . . . H66 H 1.0096 0.4172 -0.0066 0.030 Uiso 1 1 calc R . . C67 C 0.7813(5) 0.3510(4) 0.0646(4) 0.0275(16) Uani 1 1 d . . . C68 C 0.7329(5) 0.4250(4) 0.0256(4) 0.0286(15) Uani 1 1 d . . . H68 H 0.7466 0.4332 -0.0252 0.034 Uiso 1 1 calc R . . C69 C 0.6649(5) 0.4855(4) 0.0632(4) 0.0337(17) Uani 1 1 d . . . H69 H 0.6311 0.5341 0.0375 0.040 Uiso 1 1 calc R . . C70 C 0.6473(5) 0.4745(4) 0.1369(4) 0.0360(17) Uani 1 1 d . . . H70 H 0.6016 0.5159 0.1616 0.043 Uiso 1 1 calc R . . C71 C 0.6958(5) 0.4032(4) 0.1757(4) 0.0401(18) Uani 1 1 d . . . H71 H 0.6838 0.3962 0.2265 0.048 Uiso 1 1 calc R . . C72 C 0.7621(5) 0.3424(4) 0.1387(4) 0.0297(15) Uani 1 1 d . . . H72 H 0.7949 0.2939 0.1650 0.036 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03079(14) 0.03386(17) 0.02567(17) -0.00310(13) -0.00338(12) 0.00869(11) As1 0.0373(3) 0.0343(4) 0.0270(4) -0.0025(3) -0.0028(3) 0.0082(3) As2 0.0363(3) 0.0352(4) 0.0267(4) -0.0017(3) -0.0024(3) 0.0058(3) Cl1 0.0431(9) 0.0518(11) 0.0253(10) -0.0080(8) -0.0016(8) 0.0069(8) Cl2 0.0484(9) 0.0346(10) 0.0434(12) -0.0062(9) -0.0048(9) 0.0041(8) O1 0.049(3) 0.046(3) 0.049(4) 0.007(3) -0.005(3) 0.007(2) O2 0.057(3) 0.060(4) 0.045(4) -0.014(3) -0.008(3) 0.007(3) C1 0.033(3) 0.033(4) 0.028(4) -0.005(3) -0.001(3) 0.009(3) C2 0.045(4) 0.032(4) 0.035(5) 0.002(3) -0.001(4) 0.003(3) C3 0.032(4) 0.038(4) 0.052(5) -0.003(4) -0.008(4) 0.005(3) C4 0.039(4) 0.048(5) 0.052(6) -0.008(4) 0.003(4) -0.007(3) C5 0.050(4) 0.045(5) 0.033(5) 0.004(4) -0.001(4) -0.008(4) C6 0.039(4) 0.035(4) 0.040(5) 0.002(4) -0.011(4) 0.006(3) C7 0.039(4) 0.034(4) 0.025(4) 0.000(3) 0.001(3) 0.006(3) C8 0.035(4) 0.051(5) 0.031(5) -0.003(4) 0.003(3) 0.003(3) C9 0.042(4) 0.053(5) 0.046(5) 0.001(4) -0.004(4) 0.005(4) C10 0.053(5) 0.055(6) 0.057(6) -0.004(4) -0.018(4) 0.024(4) C11 0.080(6) 0.027(4) 0.077(7) 0.003(4) -0.018(5) 0.028(4) C12 0.053(4) 0.039(5) 0.048(5) -0.003(4) -0.005(4) 0.009(3) C13 0.064(5) 0.049(5) 0.017(4) 0.000(4) 0.004(4) -0.009(4) C14 0.081(6) 0.068(6) 0.049(6) -0.016(5) -0.023(5) -0.009(5) C15 0.125(9) 0.074(7) 0.070(8) -0.019(6) -0.017(7) -0.041(7) C16 0.157(11) 0.073(8) 0.056(8) -0.029(6) 0.002(8) -0.016(8) C17 0.131(9) 0.069(7) 0.084(9) -0.041(7) -0.006(7) 0.019(7) C18 0.093(6) 0.071(7) 0.042(6) -0.025(5) -0.001(5) 0.011(5) C19 0.039(4) 0.030(4) 0.028(4) 0.003(3) 0.001(3) -0.002(3) C20 0.048(4) 0.039(4) 0.028(5) 0.000(4) -0.008(4) -0.001(3) C21 0.043(4) 0.067(6) 0.037(5) 0.003(4) -0.006(4) -0.003(4) C22 0.043(4) 0.085(7) 0.037(5) 0.007(5) -0.013(4) -0.013(4) C23 0.071(5) 0.056(5) 0.040(5) -0.016(4) -0.015(4) -0.005(4) C24 0.051(4) 0.041(4) 0.037(5) -0.007(4) -0.011(4) 0.004(3) C25 0.037(4) 0.040(5) 0.055(6) -0.004(4) 0.000(4) 0.007(3) C26 0.055(5) 0.085(7) 0.065(7) 0.017(5) 0.002(5) 0.021(5) C27 0.065(6) 0.104(9) 0.094(10) 0.028(7) 0.005(6) 0.031(6) C28 0.051(5) 0.064(6) 0.110(10) -0.021(7) 0.039(6) 0.017(4) C29 0.059(5) 0.056(6) 0.068(7) -0.020(5) 0.034(5) -0.007(4) C30 0.059(4) 0.042(5) 0.044(6) -0.018(4) 0.015(4) 0.005(4) C31 0.040(4) 0.032(4) 0.029(4) -0.008(3) -0.003(3) 0.003(3) C32 0.037(4) 0.058(5) 0.052(6) -0.006(4) -0.006(4) 0.005(4) C33 0.039(4) 0.054(5) 0.060(6) -0.013(5) 0.005(4) -0.013(4) C34 0.056(5) 0.029(4) 0.046(6) -0.005(4) 0.009(4) -0.005(3) C35 0.058(5) 0.034(4) 0.032(5) 0.001(4) -0.003(4) 0.012(4) C36 0.047(4) 0.028(4) 0.035(5) -0.004(3) -0.014(4) 0.006(3) Pt2 0.01870(11) 0.01850(13) 0.02230(16) -0.00138(11) -0.00038(11) -0.00103(9) As3 0.0186(3) 0.0205(3) 0.0238(4) -0.0014(3) -0.0016(3) -0.0006(2) As4 0.0182(3) 0.0193(3) 0.0224(4) -0.0020(3) -0.0011(3) -0.0009(2) Cl3 0.0322(8) 0.0272(9) 0.0353(11) 0.0069(7) -0.0021(7) 0.0023(6) Cl4 0.0230(7) 0.0345(10) 0.0465(12) 0.0020(8) 0.0053(7) -0.0053(6) O3 0.047(3) 0.036(3) 0.044(4) -0.006(3) -0.003(3) -0.008(2) O4 0.035(2) 0.033(3) 0.051(3) -0.019(2) -0.012(2) 0.013(2) C37 0.017(3) 0.025(3) 0.023(4) 0.001(3) 0.001(3) 0.001(2) C38 0.027(3) 0.020(3) 0.026(4) -0.003(3) -0.005(3) -0.003(2) C39 0.028(3) 0.054(5) 0.036(5) -0.019(4) -0.009(3) 0.003(3) C40 0.027(3) 0.059(5) 0.028(5) -0.001(4) -0.003(3) -0.002(3) C41 0.022(3) 0.044(4) 0.032(5) 0.010(3) -0.002(3) -0.005(3) C42 0.016(3) 0.030(4) 0.031(4) 0.002(3) -0.003(3) 0.003(2) C43 0.029(3) 0.023(3) 0.026(4) 0.003(3) -0.006(3) -0.002(3) C44 0.025(3) 0.027(4) 0.030(4) -0.003(3) 0.001(3) -0.002(3) C45 0.025(3) 0.027(4) 0.048(5) -0.001(3) -0.001(3) 0.001(3) C46 0.030(3) 0.028(4) 0.059(6) 0.004(4) -0.019(4) -0.002(3) C47 0.038(4) 0.038(4) 0.038(5) -0.003(3) -0.020(3) 0.003(3) C48 0.034(3) 0.034(4) 0.028(4) -0.007(3) -0.001(3) 0.002(3) C49 0.032(3) 0.023(3) 0.023(4) 0.002(3) -0.004(3) -0.002(3) C50 0.035(3) 0.032(4) 0.029(4) -0.005(3) 0.002(3) -0.008(3) C51 0.032(3) 0.043(5) 0.052(5) -0.010(4) -0.004(3) -0.008(3) C52 0.063(5) 0.030(4) 0.060(6) -0.010(4) -0.028(4) -0.012(4) C53 0.060(5) 0.031(4) 0.041(5) -0.010(4) -0.010(4) 0.014(4) C54 0.034(3) 0.035(4) 0.044(5) -0.004(3) -0.016(3) 0.010(3) C55 0.021(3) 0.020(3) 0.035(4) 0.008(3) -0.005(3) -0.005(2) C56 0.033(3) 0.012(3) 0.032(4) -0.002(3) -0.003(3) -0.001(2) C57 0.037(3) 0.031(4) 0.038(5) -0.002(3) -0.004(3) -0.003(3) C58 0.031(3) 0.042(4) 0.041(5) 0.000(4) -0.014(3) -0.017(3) C59 0.019(3) 0.048(4) 0.037(5) -0.001(4) -0.010(3) 0.001(3) C60 0.021(3) 0.034(4) 0.031(4) -0.015(3) 0.002(3) -0.003(3) C61 0.017(3) 0.029(3) 0.033(4) -0.011(3) -0.008(3) 0.004(2) C62 0.027(3) 0.020(3) 0.034(4) -0.005(3) -0.002(3) -0.008(3) C63 0.035(3) 0.047(4) 0.016(4) 0.000(3) -0.001(3) -0.002(3) C64 0.028(3) 0.034(4) 0.034(5) 0.007(3) 0.000(3) 0.003(3) C65 0.028(3) 0.032(4) 0.038(5) -0.003(3) 0.003(3) -0.005(3) C66 0.028(3) 0.022(3) 0.024(4) -0.002(3) 0.001(3) 0.000(3) C67 0.022(3) 0.023(3) 0.041(5) -0.011(3) -0.011(3) -0.003(2) C68 0.031(3) 0.029(4) 0.026(4) -0.006(3) 0.000(3) -0.001(3) C69 0.034(3) 0.019(4) 0.047(5) -0.001(3) -0.005(3) 0.002(3) C70 0.029(3) 0.027(4) 0.054(6) -0.017(4) 0.007(3) -0.005(3) C71 0.039(4) 0.046(5) 0.036(5) -0.005(4) 0.000(3) -0.009(3) C72 0.035(3) 0.029(4) 0.025(4) -0.001(3) -0.003(3) -0.007(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 Cl2 2.3386(18) . ? Pt1 As2 2.3487(8) . ? Pt1 Cl1 2.3519(17) . ? Pt1 As1 2.3692(8) . ? As1 C1 1.929(7) . ? As1 C13 1.932(7) . ? As1 C7 1.951(6) . ? As2 C19 1.908(6) . ? As2 C25 1.949(7) . ? As2 C31 1.949(7) . ? O1 C2 1.370(8) . ? O2 C20 1.356(8) . ? C1 C6 1.384(9) . ? C1 C2 1.384(8) . ? C2 C3 1.406(10) . ? C3 C4 1.371(10) . ? C4 C5 1.382(9) . ? C5 C6 1.381(10) . ? C7 C8 1.368(9) . ? C7 C12 1.386(9) . ? C8 C9 1.420(8) . ? C9 C10 1.356(11) . ? C10 C11 1.370(11) . ? C11 C12 1.428(9) . ? C13 C14 1.394(10) . ? C13 C18 1.413(11) . ? C14 C15 1.421(12) . ? C15 C16 1.420(14) . ? C16 C17 1.334(14) . ? C17 C18 1.368(12) . ? C19 C24 1.378(9) . ? C19 C20 1.403(9) . ? C20 C21 1.388(9) . ? C21 C22 1.375(11) . ? C22 C23 1.371(10) . ? C23 C24 1.409(9) . ? C25 C30 1.377(10) . ? C25 C26 1.383(10) . ? C26 C27 1.452(12) . ? C27 C28 1.350(14) . ? C28 C29 1.363(12) . ? C29 C30 1.361(10) . ? C31 C32 1.384(9) . ? C31 C36 1.404(8) . ? C32 C33 1.375(11) . ? C33 C34 1.369(10) . ? C34 C35 1.379(9) . ? C35 C36 1.383(10) . ? Pt2 Cl4 2.3361(15) . ? Pt2 Cl3 2.3434(15) . ? Pt2 As3 2.3581(6) . ? Pt2 As4 2.3681(6) . ? As3 C37 1.930(6) . ? As3 C49 1.935(6) . ? As3 C43 1.949(5) . ? As4 C61 1.929(7) . ? As4 C55 1.940(6) . ? As4 C67 1.942(6) . ? O3 C38 1.340(7) . ? O4 C56 1.383(6) . ? C37 C42 1.382(8) . ? C37 C38 1.386(8) . ? C38 C39 1.401(9) . ? C39 C40 1.383(10) . ? C40 C41 1.362(9) . ? C41 C42 1.389(9) . ? C43 C48 1.362(8) . ? C43 C44 1.396(8) . ? C44 C45 1.392(7) . ? C45 C46 1.382(9) . ? C46 C47 1.386(10) . ? C47 C48 1.378(7) . ? C49 C54 1.357(9) . ? C49 C50 1.428(8) . ? C50 C51 1.362(9) . ? C51 C52 1.335(10) . ? C52 C53 1.369(10) . ? C53 C54 1.411(9) . ? C55 C56 1.368(8) . ? C55 C60 1.396(7) . ? C56 C57 1.393(8) . ? C57 C58 1.369(8) . ? C58 C59 1.375(9) . ? C59 C60 1.382(8) . ? C61 C66 1.372(8) . ? C61 C62 1.409(8) . ? C62 C63 1.368(9) . ? C63 C64 1.363(9) . ? C64 C65 1.376(9) . ? C65 C66 1.395(9) . ? C67 C72 1.370(9) . ? C67 C68 1.417(8) . ? C68 C69 1.392(9) . ? C69 C70 1.362(9) . ? C70 C71 1.384(9) . ? C71 C72 1.382(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl2 Pt1 As2 90.96(5) . . ? Cl2 Pt1 Cl1 88.17(7) . . ? As2 Pt1 Cl1 178.79(5) . . ? Cl2 Pt1 As1 172.72(5) . . ? As2 Pt1 As1 96.32(3) . . ? Cl1 Pt1 As1 84.55(5) . . ? C1 As1 C13 99.7(3) . . ? C1 As1 C7 105.9(3) . . ? C13 As1 C7 101.7(3) . . ? C1 As1 Pt1 112.23(19) . . ? C13 As1 Pt1 126.5(2) . . ? C7 As1 Pt1 108.8(2) . . ? C19 As2 C25 106.7(3) . . ? C19 As2 C31 107.7(3) . . ? C25 As2 C31 98.5(3) . . ? C19 As2 Pt1 111.3(2) . . ? C25 As2 Pt1 115.4(2) . . ? C31 As2 Pt1 116.09(19) . . ? C6 C1 C2 118.2(6) . . ? C6 C1 As1 123.0(4) . . ? C2 C1 As1 118.8(5) . . ? O1 C2 C1 117.3(6) . . ? O1 C2 C3 121.9(6) . . ? C1 C2 C3 120.7(6) . . ? C4 C3 C2 119.3(6) . . ? C3 C4 C5 120.9(7) . . ? C6 C5 C4 119.1(7) . . ? C5 C6 C1 121.9(6) . . ? C8 C7 C12 121.0(6) . . ? C8 C7 As1 117.9(5) . . ? C12 C7 As1 121.0(5) . . ? C7 C8 C9 120.2(7) . . ? C10 C9 C8 118.6(7) . . ? C9 C10 C11 122.4(6) . . ? C10 C11 C12 119.2(7) . . ? C7 C12 C11 118.5(7) . . ? C14 C13 C18 119.7(8) . . ? C14 C13 As1 119.7(6) . . ? C18 C13 As1 120.6(6) . . ? C13 C14 C15 118.2(9) . . ? C16 C15 C14 120.4(10) . . ? C17 C16 C15 118.9(10) . . ? C16 C17 C18 122.9(10) . . ? C17 C18 C13 119.8(9) . . ? C24 C19 C20 117.6(6) . . ? C24 C19 As2 124.7(5) . . ? C20 C19 As2 117.4(5) . . ? O2 C20 C21 121.4(6) . . ? O2 C20 C19 117.7(6) . . ? C21 C20 C19 120.9(7) . . ? C22 C21 C20 120.3(7) . . ? C23 C22 C21 120.4(7) . . ? C22 C23 C24 119.1(7) . . ? C19 C24 C23 121.7(6) . . ? C30 C25 C26 121.3(7) . . ? C30 C25 As2 121.8(5) . . ? C26 C25 As2 116.4(6) . . ? C25 C26 C27 116.4(9) . . ? C28 C27 C26 120.8(9) . . ? C27 C28 C29 120.1(7) . . ? C30 C29 C28 121.3(9) . . ? C29 C30 C25 120.0(8) . . ? C32 C31 C36 120.4(7) . . ? C32 C31 As2 117.5(5) . . ? C36 C31 As2 122.0(5) . . ? C33 C32 C31 119.0(7) . . ? C34 C33 C32 121.8(7) . . ? C33 C34 C35 119.0(7) . . ? C34 C35 C36 121.3(6) . . ? C35 C36 C31 118.5(6) . . ? Cl4 Pt2 Cl3 87.04(6) . . ? Cl4 Pt2 As3 178.10(5) . . ? Cl3 Pt2 As3 91.16(4) . . ? Cl4 Pt2 As4 84.21(4) . . ? Cl3 Pt2 As4 170.38(4) . . ? As3 Pt2 As4 97.55(2) . . ? C37 As3 C49 104.9(3) . . ? C37 As3 C43 105.4(2) . . ? C49 As3 C43 94.5(2) . . ? C37 As3 Pt2 115.29(15) . . ? C49 As3 Pt2 116.08(18) . . ? C43 As3 Pt2 117.95(19) . . ? C61 As4 C55 100.6(2) . . ? C61 As4 C67 101.9(3) . . ? C55 As4 C67 104.6(2) . . ? C61 As4 Pt2 124.44(14) . . ? C55 As4 Pt2 110.49(17) . . ? C67 As4 Pt2 112.60(19) . . ? C42 C37 C38 119.7(6) . . ? C42 C37 As3 122.6(5) . . ? C38 C37 As3 117.6(5) . . ? O3 C38 C37 116.8(6) . . ? O3 C38 C39 123.8(6) . . ? C37 C38 C39 119.4(6) . . ? C40 C39 C38 119.3(7) . . ? C41 C40 C39 121.6(7) . . ? C40 C41 C42 119.1(7) . . ? C37 C42 C41 120.9(6) . . ? C48 C43 C44 120.4(5) . . ? C48 C43 As3 119.0(4) . . ? C44 C43 As3 118.7(5) . . ? C45 C44 C43 119.1(6) . . ? C46 C45 C44 119.9(6) . . ? C45 C46 C47 120.0(5) . . ? C48 C47 C46 119.9(6) . . ? C43 C48 C47 120.6(6) . . ? C54 C49 C50 118.8(6) . . ? C54 C49 As3 123.8(5) . . ? C50 C49 As3 116.8(4) . . ? C51 C50 C49 119.2(6) . . ? C52 C51 C50 121.2(6) . . ? C51 C52 C53 121.8(7) . . ? C52 C53 C54 118.4(6) . . ? C49 C54 C53 120.6(6) . . ? C56 C55 C60 118.9(5) . . ? C56 C55 As4 119.7(4) . . ? C60 C55 As4 121.3(5) . . ? C55 C56 O4 115.8(5) . . ? C55 C56 C57 121.2(5) . . ? O4 C56 C57 123.0(5) . . ? C58 C57 C56 119.1(6) . . ? C57 C58 C59 120.7(5) . . ? C58 C59 C60 120.0(5) . . ? C59 C60 C55 120.0(6) . . ? C66 C61 C62 117.7(6) . . ? C66 C61 As4 121.3(5) . . ? C62 C61 As4 120.8(4) . . ? C63 C62 C61 120.7(6) . . ? C64 C63 C62 120.2(6) . . ? C63 C64 C65 121.0(7) . . ? C64 C65 C66 118.6(6) . . ? C61 C66 C65 121.7(6) . . ? C72 C67 C68 118.6(6) . . ? C72 C67 As4 121.8(4) . . ? C68 C67 As4 119.6(5) . . ? C69 C68 C67 119.4(6) . . ? C70 C69 C68 120.4(6) . . ? C69 C70 C71 120.8(6) . . ? C72 C71 C70 119.1(7) . . ? C67 C72 C71 121.7(6) . . ? _diffrn_measured_fraction_theta_max 0.918 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.918 _refine_diff_density_max 1.134 _refine_diff_density_min -1.420 _refine_diff_density_rms 0.131 #------------------------------------------------------------------------------# # END OF DATA BLOCK # #------------------------------------------------------------------------------#