# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email chem0021@waikato.ac.nz _publ_contact_author_name 'Brian K Nicholson' loop_ _publ_author_name O.T.Ujam S.M.Devoy W.Henderson B.K.Nicholson T.S.A.Hor # Attachment 'complex 8 sdnpsq_revised.cif' data_sdnpsq _database_code_depnum_ccdc_archive 'CCDC 844717' #TrackingRef 'complex 8 sdnpsq_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C63 H52 Cl1 N4 O4 P3 Pt2 S2, C1 H2 Cl2' _chemical_formula_sum 'C64 H54 Cl3 N4 O4 P3 Pt2 S2' _chemical_formula_weight 1596.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1803(8) _cell_length_b 15.4820(10) _cell_length_c 19.2062(14) _cell_angle_alpha 112.021(2) _cell_angle_beta 106.941(2) _cell_angle_gamma 90.752(3) _cell_volume 3442.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 7709 _cell_measurement_theta_min 2 _cell_measurement_theta_max 28 _exptl_crystal_description 'thin plate' _exptl_crystal_colour red _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.540 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1564 _exptl_absorpt_coefficient_mu 4.352 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6232 _exptl_absorpt_correction_T_max 0.9578 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(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 'Bruker APEXII CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35154 _diffrn_reflns_av_R_equivalents 0.0609 _diffrn_reflns_av_sigmaI/netI 0.0873 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11716 _reflns_number_gt 8014 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEXII v1.0-27 ' _computing_cell_refinement 'APEXII v1.0-27 ' _computing_data_reduction 'APEXII v1.0-27 ' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows and Mercury 3.0' _computing_publication_material 'WinGX v1.64.05 (Farrugia, 2003)' _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. Intensity data were weak and affected by a large absorption coefficient, so refinement was not straightforward.Ellipsoids were restrained using the SIMU and DELU options of SHELX, but four non-H atoms remained non-positive-definite so were included with isotropic factors. Large voids in the lattice, presumably containing disordered solvent molecules, could not be sensibly modelled so were accounted for using the SQUEEZE routine of PLATON (P. Van Der Sluis and A. L. Spek, Acta Cryst A46 (1990) 194) The large residual peaks were all close to Pt atoms, presumably ripples arising from a less-than-ideal absorption correction. ; _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^)+(0.0891P)^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 11716 _refine_ls_number_parameters 719 _refine_ls_number_restraints 531 _refine_ls_R_factor_all 0.0911 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.1716 _refine_ls_wR_factor_gt 0.1608 _refine_ls_goodness_of_fit_ref 1.157 _refine_ls_restrained_S_all 1.132 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.16190(3) 0.19038(3) 0.40889(2) 0.01353(14) Uani 1 1 d . . . Pt2 Pt -0.09681(3) 0.16306(3) 0.26665(2) 0.01559(14) Uani 1 1 d . . . Cl1 Cl -0.2260(2) 0.2018(2) 0.33575(17) 0.0243(6) Uani 1 1 d . . . N1 N 0.0724(7) 0.2552(7) 0.1687(5) 0.023(2) Uani 1 1 d U . . N2 N 0.1069(7) 0.3476(7) 0.1812(6) 0.024(2) Uani 1 1 d U . . H2A H 0.1303 0.3920 0.2293 0.029 Uiso 1 1 calc R . . N3 N 0.2026(8) 0.5301(7) 0.2005(7) 0.029(2) Uani 1 1 d U . . N4 N 0.0632(9) 0.4280(8) -0.0861(7) 0.034(3) Uani 1 1 d U . . O1 O 0.2450(7) 0.6017(6) 0.2023(5) 0.037(2) Uani 1 1 d . . . O2 O 0.2056(7) 0.5200(6) 0.2620(5) 0.034(2) Uani 1 1 d . . . O3 O 0.1133(8) 0.5013(7) -0.0772(6) 0.048(3) Uani 1 1 d . . . O4 O -0.0017(8) 0.3742(7) -0.1476(5) 0.038(2) Uani 1 1 d . . . P1 P 0.1948(2) 0.3019(2) 0.53501(17) 0.0147(6) Uani 1 1 d . . . P2 P 0.2799(2) 0.0945(2) 0.44018(18) 0.0171(6) Uani 1 1 d . . . P3 P -0.2063(2) 0.0458(2) 0.15954(18) 0.0204(7) Uani 1 1 d . . . S1 S 0.0313(2) 0.28270(19) 0.37122(16) 0.0174(6) Uiso 1 1 d . . . S2 S 0.1335(2) 0.09985(19) 0.27669(16) 0.0187(6) Uiso 1 1 d . . . C1 C 0.0876(9) 0.3227(7) 0.3106(6) 0.017(2) Uani 1 1 d U . . H1A H 0.0546 0.3776 0.3045 0.021 Uiso 1 1 calc R . . H1B H 0.1657 0.3423 0.3367 0.021 Uiso 1 1 calc R . . C2 C 0.0259(8) 0.1492(8) 0.2208(7) 0.017(2) Uani 1 1 d U . . H2 H -0.0001 0.1064 0.1633 0.020 Uiso 1 1 calc R . . C3 C 0.0666(8) 0.2443(8) 0.2305(6) 0.018(2) Uani 1 1 d U . . C11 C 0.1032(9) 0.3659(8) 0.1179(7) 0.022(2) Uani 1 1 d U . . C12 C 0.1478(9) 0.4546(8) 0.1241(7) 0.025(2) Uani 1 1 d U . . C13 C 0.1321(9) 0.4726(9) 0.0553(7) 0.029(3) Uani 1 1 d U . . H13 H 0.1567 0.5328 0.0594 0.035 Uiso 1 1 calc R . . C14 C 0.0820(9) 0.4039(8) -0.0164(7) 0.026(3) Uiso 1 1 d U . . C15 C 0.0379(10) 0.3161(9) -0.0277(8) 0.030(3) Uani 1 1 d U . . H15 H -0.0007 0.2704 -0.0788 0.036 Uiso 1 1 calc R . . C16 C 0.0544(9) 0.2988(8) 0.0424(7) 0.026(3) Uani 1 1 d U . . H16 H 0.0304 0.2377 0.0368 0.031 Uiso 1 1 calc R . . C111 C 0.0870(8) 0.3055(7) 0.5782(7) 0.017(2) Uani 1 1 d U . . C112 C -0.0092(9) 0.2453(8) 0.5326(7) 0.019(2) Uani 1 1 d U . . H112 H -0.0203 0.2049 0.4788 0.023 Uiso 1 1 calc R . . C113 C -0.0878(9) 0.2454(8) 0.5669(7) 0.022(2) Uani 1 1 d U . . H113 H -0.1519 0.2024 0.5373 0.026 Uiso 1 1 calc R . . C114 C -0.0744(10) 0.3075(8) 0.6442(7) 0.026(3) Uani 1 1 d U . . H114 H -0.1289 0.3074 0.6674 0.032 Uiso 1 1 calc R . . C115 C 0.0204(9) 0.3702(8) 0.6872(7) 0.024(2) Uani 1 1 d U . . H115 H 0.0285 0.4147 0.7391 0.029 Uiso 1 1 calc R . . C116 C 0.1017(9) 0.3688(8) 0.6563(7) 0.020(2) Uani 1 1 d U . . H116 H 0.1671 0.4098 0.6871 0.024 Uiso 1 1 calc R . . C121 C 0.3125(9) 0.3116(7) 0.6182(6) 0.018(2) Uani 1 1 d U . . C122 C 0.3105(10) 0.2595(8) 0.6650(7) 0.024(2) Uani 1 1 d U . . H122 H 0.2475 0.2181 0.6514 0.028 Uiso 1 1 calc R . . C123 C 0.3949(9) 0.2664(9) 0.7284(7) 0.033(3) Uani 1 1 d U . . H123 H 0.3914 0.2296 0.7578 0.039 Uiso 1 1 calc R . . C124 C 0.4854(10) 0.3275(9) 0.7494(8) 0.031(3) Uiso 1 1 d U . . H124 H 0.5443 0.3344 0.7946 0.037 Uiso 1 1 calc R . . C125 C 0.4915(11) 0.3794(9) 0.7049(8) 0.039(3) Uani 1 1 d U . . H125 H 0.5553 0.4201 0.7190 0.047 Uiso 1 1 calc R . . C126 C 0.4063(9) 0.3723(8) 0.6411(7) 0.026(3) Uani 1 1 d U . . H126 H 0.4110 0.4092 0.6119 0.031 Uiso 1 1 calc R . . C131 C 0.2111(8) 0.4144(7) 0.5275(6) 0.017(2) Uani 1 1 d U . . C132 C 0.2844(9) 0.4296(8) 0.4931(7) 0.022(2) Uani 1 1 d U . . H132 H 0.3293 0.3834 0.4779 0.026 Uiso 1 1 calc R . . C133 C 0.2936(10) 0.5132(8) 0.4801(8) 0.030(3) Uani 1 1 d U . . H133 H 0.3437 0.5230 0.4560 0.036 Uiso 1 1 calc R . . C134 C 0.2291(9) 0.5797(8) 0.5029(7) 0.026(3) Uani 1 1 d U . . H134 H 0.2366 0.6369 0.4961 0.031 Uiso 1 1 calc R . . C135 C 0.1543(9) 0.5652(8) 0.5352(7) 0.024(3) Uani 1 1 d U . . H135 H 0.1082 0.6111 0.5484 0.029 Uiso 1 1 calc R . . C136 C 0.1446(8) 0.4833(8) 0.5491(6) 0.018(2) Uani 1 1 d U . . H136 H 0.0936 0.4743 0.5728 0.021 Uiso 1 1 calc R . . C211 C 0.2487(9) 0.0467(8) 0.5051(6) 0.018(2) Uani 1 1 d U . . C212 C 0.1552(8) 0.0629(8) 0.5230(6) 0.019(2) Uani 1 1 d U . . H212 H 0.1070 0.0968 0.4993 0.023 Uiso 1 1 calc R . . C213 C 0.1302(9) 0.0308(8) 0.5749(6) 0.024(2) Uani 1 1 d U . . H213 H 0.0656 0.0435 0.5870 0.029 Uiso 1 1 calc R . . C214 C 0.1978(9) -0.0191(8) 0.6092(7) 0.024(2) Uani 1 1 d U . . H214 H 0.1813 -0.0390 0.6463 0.029 Uiso 1 1 calc R . . C215 C 0.2915(9) -0.0406(7) 0.5893(7) 0.021(2) Uani 1 1 d U . . H215 H 0.3369 -0.0779 0.6106 0.025 Uiso 1 1 calc R . . C216 C 0.3167(9) -0.0071(7) 0.5385(7) 0.020(2) Uani 1 1 d U . . H216 H 0.3808 -0.0203 0.5258 0.025 Uiso 1 1 calc R . . C221 C 0.4152(8) 0.1548(8) 0.4835(7) 0.018(2) Uani 1 1 d U . . C222 C 0.4452(9) 0.2069(8) 0.4437(7) 0.025(3) Uani 1 1 d U . . H222 H 0.3962 0.2071 0.3964 0.030 Uiso 1 1 calc R . . C223 C 0.5480(9) 0.2581(9) 0.4751(7) 0.029(3) Uani 1 1 d U . . H223 H 0.5706 0.2901 0.4475 0.034 Uiso 1 1 calc R . . C224 C 0.6170(9) 0.2619(9) 0.5470(8) 0.030(3) Uani 1 1 d U . . H224 H 0.6865 0.2970 0.5685 0.036 Uiso 1 1 calc R . . C225 C 0.5852(9) 0.2155(8) 0.5865(7) 0.024(2) Uani 1 1 d U . . H225 H 0.6323 0.2198 0.6361 0.029 Uiso 1 1 calc R . . C226 C 0.4850(9) 0.1622(7) 0.5554(7) 0.020(2) Uani 1 1 d U . . H226 H 0.4642 0.1304 0.5839 0.024 Uiso 1 1 calc R . . C231 C 0.2850(9) -0.0110(8) 0.3569(6) 0.018(2) Uani 1 1 d U . . C232 C 0.1993(9) -0.0832(8) 0.3211(7) 0.024(2) Uani 1 1 d U . . H232 H 0.1417 -0.0776 0.3423 0.028 Uiso 1 1 calc R . . C233 C 0.1962(10) -0.1636(9) 0.2550(7) 0.029(3) Uani 1 1 d U . . H233 H 0.1352 -0.2105 0.2299 0.035 Uiso 1 1 calc R . . C234 C 0.2807(11) -0.1748(9) 0.2264(8) 0.034(3) Uani 1 1 d U . . H234 H 0.2786 -0.2297 0.1815 0.041 Uiso 1 1 calc R . . C235 C 0.3691(11) -0.1069(9) 0.2623(8) 0.035(3) Uani 1 1 d U . . H235 H 0.4287 -0.1161 0.2433 0.042 Uiso 1 1 calc R . . C236 C 0.3712(10) -0.0232(8) 0.3275(7) 0.025(2) Uani 1 1 d U . . H236 H 0.4313 0.0244 0.3512 0.030 Uiso 1 1 calc R . . C311 C -0.1838(8) 0.0345(8) 0.0667(6) 0.018(2) Uani 1 1 d U . . C312 C -0.1667(9) -0.0507(8) 0.0154(7) 0.027(3) Uani 1 1 d U . . H312 H -0.1666 -0.1049 0.0274 0.032 Uiso 1 1 calc R . . C313 C -0.1496(9) -0.0553(9) -0.0547(7) 0.031(3) Uani 1 1 d U . . H313 H -0.1368 -0.1130 -0.0900 0.037 Uiso 1 1 calc R . . C314 C -0.1512(10) 0.0232(10) -0.0726(7) 0.033(3) Uani 1 1 d U . . H314 H -0.1434 0.0189 -0.1214 0.040 Uiso 1 1 calc R . . C315 C -0.1644(9) 0.1087(9) -0.0188(7) 0.027(3) Uani 1 1 d U . . H315 H -0.1631 0.1635 -0.0299 0.032 Uiso 1 1 calc R . . C316 C -0.1793(9) 0.1134(8) 0.0505(7) 0.023(2) Uani 1 1 d U . . H316 H -0.1865 0.1722 0.0878 0.028 Uiso 1 1 calc R . . C321 C -0.3488(9) 0.0566(8) 0.1429(7) 0.027(3) Uani 1 1 d U . . C322 C -0.4039(12) 0.0973(12) 0.0910(9) 0.054(4) Uani 1 1 d U . . H322 H -0.3683 0.1175 0.0622 0.065 Uiso 1 1 calc R . . C323 C -0.5100(11) 0.1075(11) 0.0825(9) 0.051(4) Uani 1 1 d U . . H323 H -0.5481 0.1331 0.0462 0.062 Uiso 1 1 calc R . . C324 C -0.5618(10) 0.0811(10) 0.1258(9) 0.046(3) Uani 1 1 d U . . H324 H -0.6353 0.0872 0.1188 0.056 Uiso 1 1 calc R . . C325 C -0.5059(10) 0.0460(10) 0.1791(9) 0.046(3) Uani 1 1 d U . . H325 H -0.5406 0.0318 0.2113 0.055 Uiso 1 1 calc R . . C326 C -0.3991(10) 0.0304(9) 0.1880(8) 0.037(3) Uani 1 1 d U . . H326 H -0.3626 0.0029 0.2233 0.046 Uiso 1 1 calc R . . C331 C -0.1959(9) -0.0693(8) 0.1657(7) 0.023(2) Uani 1 1 d U . . C332 C -0.2770(11) -0.1455(9) 0.1193(8) 0.033(3) Uani 1 1 d U . . H332 H -0.3374 -0.1382 0.0813 0.040 Uiso 1 1 calc R . . C333 C -0.2727(10) -0.2300(9) 0.1264(8) 0.035(3) Uani 1 1 d U . . H333 H -0.3297 -0.2802 0.0945 0.042 Uiso 1 1 calc R . . C334 C -0.1847(10) -0.2414(8) 0.1804(8) 0.030(3) Uani 1 1 d U . . H334 H -0.1803 -0.3004 0.1850 0.036 Uiso 1 1 calc R . . C335 C -0.1036(10) -0.1686(8) 0.2277(7) 0.025(2) Uani 1 1 d U . . H335 H -0.0448 -0.1759 0.2667 0.030 Uiso 1 1 calc R . . C336 C -0.1081(9) -0.0819(8) 0.2179(7) 0.023(2) Uani 1 1 d U . . H336 H -0.0496 -0.0327 0.2479 0.027 Uiso 1 1 calc R . . C83 C -0.2453(14) 0.3460(11) 0.2312(10) 0.060(5) Uani 1 1 d . . . H83A H -0.2026 0.3481 0.2837 0.072 Uiso 1 1 calc R . . H83B H -0.2794 0.2803 0.1976 0.072 Uiso 1 1 calc R . . Cl2 Cl -0.1611(3) 0.3785(3) 0.1890(2) 0.0523(10) Uani 1 1 d . . . Cl3 Cl -0.3456(3) 0.4185(3) 0.2428(3) 0.0714(13) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0127(2) 0.0148(2) 0.0192(3) 0.01201(19) 0.00639(19) 0.00887(18) Pt2 0.0169(2) 0.0156(2) 0.0208(3) 0.0129(2) 0.00748(19) 0.00952(19) Cl1 0.0256(15) 0.0227(15) 0.0338(18) 0.0155(14) 0.0167(13) 0.0080(13) N1 0.024(5) 0.022(5) 0.024(5) 0.009(4) 0.008(4) 0.000(4) N2 0.025(5) 0.018(5) 0.031(5) 0.014(4) 0.005(4) 0.003(4) N3 0.020(5) 0.026(5) 0.048(6) 0.026(5) 0.006(5) 0.010(4) N4 0.042(7) 0.042(7) 0.043(6) 0.032(6) 0.028(6) 0.028(6) O1 0.023(5) 0.028(5) 0.059(6) 0.031(5) -0.005(4) 0.003(4) O2 0.042(5) 0.028(5) 0.038(6) 0.016(4) 0.016(4) 0.012(4) O3 0.052(6) 0.058(7) 0.066(7) 0.054(6) 0.025(5) 0.017(6) O4 0.050(6) 0.046(6) 0.032(6) 0.028(5) 0.016(5) 0.030(5) P1 0.0110(14) 0.0170(14) 0.0231(16) 0.0147(13) 0.0062(12) 0.0117(12) P2 0.0125(14) 0.0185(15) 0.0254(17) 0.0136(13) 0.0065(13) 0.0080(13) P3 0.0216(16) 0.0175(15) 0.0247(17) 0.0118(13) 0.0064(14) 0.0078(13) C1 0.018(6) 0.020(5) 0.021(5) 0.017(4) 0.004(5) 0.012(5) C2 0.012(5) 0.022(5) 0.020(6) 0.010(5) 0.008(5) 0.006(5) C3 0.018(6) 0.022(5) 0.025(6) 0.018(4) 0.010(5) 0.012(5) C11 0.026(6) 0.023(5) 0.033(5) 0.020(4) 0.019(5) 0.017(5) C12 0.027(6) 0.022(5) 0.037(6) 0.019(4) 0.014(5) 0.016(5) C13 0.031(7) 0.032(6) 0.049(6) 0.036(5) 0.022(5) 0.019(5) C15 0.034(7) 0.030(6) 0.034(6) 0.020(5) 0.012(6) 0.015(5) C16 0.030(7) 0.023(5) 0.034(5) 0.020(5) 0.010(5) 0.010(5) C111 0.017(5) 0.015(5) 0.029(6) 0.016(4) 0.011(5) 0.010(4) C112 0.022(6) 0.018(6) 0.022(6) 0.011(4) 0.010(4) 0.006(4) C113 0.014(5) 0.025(6) 0.029(6) 0.016(5) 0.002(5) -0.002(5) C114 0.024(5) 0.036(7) 0.037(6) 0.023(5) 0.022(5) 0.008(5) C115 0.032(6) 0.031(6) 0.013(6) 0.012(5) 0.009(4) 0.008(5) C116 0.019(5) 0.015(5) 0.029(6) 0.013(4) 0.005(5) 0.006(5) C121 0.018(5) 0.014(5) 0.023(6) 0.007(5) 0.008(4) 0.009(4) C122 0.028(6) 0.024(6) 0.022(6) 0.011(5) 0.009(5) 0.018(5) C123 0.028(7) 0.042(7) 0.035(7) 0.026(6) 0.007(5) 0.022(6) C125 0.026(6) 0.029(7) 0.042(8) -0.001(6) 0.001(5) -0.005(6) C126 0.023(6) 0.016(6) 0.042(7) 0.013(5) 0.013(5) 0.017(5) C131 0.011(5) 0.014(5) 0.019(6) 0.005(5) -0.002(4) -0.001(4) C132 0.021(6) 0.017(5) 0.032(7) 0.013(5) 0.011(5) 0.009(5) C133 0.025(6) 0.028(6) 0.046(8) 0.021(6) 0.014(6) 0.005(5) C134 0.023(6) 0.016(5) 0.044(8) 0.017(5) 0.010(5) 0.008(5) C135 0.022(6) 0.014(5) 0.039(7) 0.013(5) 0.009(5) 0.008(5) C136 0.008(5) 0.024(6) 0.024(6) 0.013(5) 0.004(4) 0.008(4) C211 0.022(6) 0.020(6) 0.017(6) 0.013(5) 0.008(5) 0.010(5) C212 0.011(5) 0.020(6) 0.026(6) 0.011(5) 0.003(5) 0.005(5) C213 0.019(6) 0.031(7) 0.019(6) 0.008(5) 0.004(5) 0.003(5) C214 0.023(6) 0.029(6) 0.027(7) 0.016(5) 0.010(5) 0.002(5) C215 0.020(5) 0.017(6) 0.031(7) 0.021(5) 0.001(5) 0.006(5) C216 0.018(6) 0.018(6) 0.033(7) 0.018(5) 0.009(5) 0.009(5) C221 0.010(5) 0.017(6) 0.025(6) 0.001(5) 0.011(4) -0.006(4) C222 0.020(5) 0.021(6) 0.047(7) 0.027(6) 0.010(5) 0.012(5) C223 0.018(6) 0.031(7) 0.045(7) 0.025(6) 0.009(5) 0.003(5) C224 0.009(5) 0.029(7) 0.050(8) 0.017(6) 0.003(5) 0.000(5) C225 0.012(5) 0.030(7) 0.022(6) 0.009(5) -0.004(4) 0.007(5) C226 0.022(5) 0.013(5) 0.028(6) 0.008(5) 0.011(5) 0.008(4) C231 0.023(6) 0.018(5) 0.022(6) 0.016(4) 0.009(5) 0.013(4) C232 0.022(5) 0.020(5) 0.035(7) 0.016(5) 0.010(5) 0.013(4) C233 0.037(6) 0.027(6) 0.027(6) 0.018(5) 0.006(5) 0.008(5) C234 0.054(7) 0.026(6) 0.033(7) 0.017(5) 0.021(6) 0.020(5) C235 0.050(7) 0.028(6) 0.042(8) 0.018(5) 0.032(6) 0.021(5) C236 0.026(6) 0.023(5) 0.036(7) 0.021(5) 0.013(5) 0.011(5) C311 0.011(5) 0.024(6) 0.019(6) 0.011(4) 0.001(5) 0.007(5) C312 0.025(6) 0.020(5) 0.031(7) 0.005(5) 0.010(5) 0.003(5) C313 0.025(6) 0.027(6) 0.031(6) -0.001(5) 0.011(6) 0.004(6) C314 0.024(6) 0.047(7) 0.024(7) 0.010(5) 0.008(5) 0.003(6) C315 0.020(6) 0.031(6) 0.032(7) 0.017(5) 0.005(5) 0.003(5) C316 0.028(6) 0.022(5) 0.022(6) 0.012(5) 0.006(5) 0.008(5) C321 0.020(6) 0.018(6) 0.036(7) 0.003(5) 0.009(5) 0.010(5) C322 0.046(7) 0.087(11) 0.065(10) 0.053(8) 0.036(7) 0.040(8) C323 0.026(6) 0.066(10) 0.058(10) 0.031(8) -0.002(6) 0.019(7) C324 0.008(6) 0.050(9) 0.065(10) 0.010(7) 0.004(6) 0.013(6) C325 0.025(6) 0.050(9) 0.070(10) 0.026(7) 0.023(7) 0.019(6) C326 0.031(6) 0.034(7) 0.055(9) 0.024(6) 0.017(6) 0.021(6) C331 0.032(6) 0.022(5) 0.019(6) 0.010(5) 0.012(5) 0.009(5) C332 0.038(7) 0.026(6) 0.033(7) 0.014(5) 0.004(5) 0.003(5) C333 0.032(6) 0.021(6) 0.047(8) 0.013(6) 0.009(5) 0.000(5) C334 0.030(6) 0.024(6) 0.053(8) 0.024(6) 0.026(5) 0.011(5) C335 0.029(6) 0.024(6) 0.032(7) 0.017(5) 0.017(5) 0.011(5) C336 0.026(6) 0.022(5) 0.029(7) 0.014(5) 0.015(5) 0.008(5) C83 0.085(12) 0.051(10) 0.077(12) 0.040(9) 0.052(10) 0.053(9) Cl2 0.052(2) 0.038(2) 0.073(3) 0.023(2) 0.027(2) 0.0171(18) Cl3 0.056(3) 0.074(3) 0.109(4) 0.050(3) 0.042(3) 0.042(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.273(3) . ? Pt1 P1 2.295(3) . ? Pt1 S2 2.305(3) . ? Pt1 S1 2.376(3) . ? Pt2 C2 2.034(10) . ? Pt2 P3 2.238(3) . ? Pt2 S1 2.338(3) . ? Pt2 Cl1 2.402(3) . ? N1 C3 1.284(13) . ? N1 N2 1.404(12) . ? N2 C11 1.336(14) . ? N3 O1 1.219(12) . ? N3 O2 1.238(12) . ? N3 C12 1.454(16) . ? N4 O4 1.214(13) . ? N4 O3 1.233(13) . ? N4 C14 1.476(15) . ? P1 C131 1.815(11) . ? P1 C121 1.831(11) . ? P1 C111 1.834(10) . ? P2 C221 1.804(10) . ? P2 C211 1.805(11) . ? P2 C231 1.828(11) . ? P3 C321 1.833(12) . ? P3 C331 1.835(12) . ? P3 C311 1.836(11) . ? S1 C1 1.823(11) . ? S2 C2 1.872(11) . ? C1 C3 1.502(15) . ? C2 C3 1.485(15) . ? C11 C16 1.381(16) . ? C11 C12 1.436(16) . ? C12 C13 1.408(16) . ? C13 C14 1.347(17) . ? C14 C15 1.384(16) . ? C15 C16 1.426(16) . ? C111 C112 1.398(15) . ? C111 C116 1.404(15) . ? C112 C113 1.380(15) . ? C113 C114 1.390(16) . ? C114 C115 1.396(17) . ? C115 C116 1.365(15) . ? C121 C126 1.396(15) . ? C121 C122 1.421(15) . ? C122 C123 1.357(16) . ? C123 C124 1.372(17) . ? C124 C125 1.393(18) . ? C125 C126 1.367(17) . ? C131 C132 1.382(15) . ? C131 C136 1.408(15) . ? C132 C133 1.416(16) . ? C133 C134 1.370(16) . ? C134 C135 1.365(16) . ? C135 C136 1.402(15) . ? C211 C212 1.375(14) . ? C211 C216 1.412(14) . ? C212 C213 1.380(15) . ? C213 C214 1.372(16) . ? C214 C215 1.404(15) . ? C215 C216 1.376(15) . ? C221 C226 1.381(16) . ? C221 C222 1.422(15) . ? C222 C223 1.401(16) . ? C223 C224 1.393(17) . ? C224 C225 1.362(17) . ? C225 C226 1.387(15) . ? C231 C232 1.392(15) . ? C231 C236 1.393(15) . ? C232 C233 1.395(16) . ? C233 C234 1.366(17) . ? C234 C235 1.375(18) . ? C235 C236 1.418(16) . ? C311 C316 1.373(15) . ? C311 C312 1.387(15) . ? C312 C313 1.403(17) . ? C313 C314 1.382(19) . ? C314 C315 1.390(17) . ? C315 C316 1.378(16) . ? C321 C326 1.395(17) . ? C321 C322 1.406(18) . ? C322 C323 1.378(19) . ? C323 C324 1.38(2) . ? C324 C325 1.37(2) . ? C325 C326 1.403(17) . ? C331 C336 1.364(16) . ? C331 C332 1.397(17) . ? C332 C333 1.366(17) . ? C333 C334 1.377(18) . ? C334 C335 1.369(16) . ? C335 C336 1.423(15) . ? C83 Cl2 1.720(16) . ? C83 Cl3 1.755(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 97.42(10) . . ? P2 Pt1 S2 88.77(10) . . ? P1 Pt1 S2 170.17(10) . . ? P2 Pt1 S1 176.69(10) . . ? P1 Pt1 S1 84.99(9) . . ? S2 Pt1 S1 89.15(10) . . ? C2 Pt2 P3 93.3(3) . . ? C2 Pt2 S1 80.4(3) . . ? P3 Pt2 S1 173.74(10) . . ? C2 Pt2 Cl1 171.3(3) . . ? P3 Pt2 Cl1 95.21(11) . . ? S1 Pt2 Cl1 91.03(10) . . ? C3 N1 N2 115.1(9) . . ? C11 N2 N1 118.1(10) . . ? O1 N3 O2 121.6(11) . . ? O1 N3 C12 118.9(10) . . ? O2 N3 C12 119.5(10) . . ? O4 N4 O3 125.4(11) . . ? O4 N4 C14 116.9(11) . . ? O3 N4 C14 117.7(12) . . ? C131 P1 C121 102.9(5) . . ? C131 P1 C111 106.5(5) . . ? C121 P1 C111 101.4(5) . . ? C131 P1 Pt1 105.5(4) . . ? C121 P1 Pt1 123.1(3) . . ? C111 P1 Pt1 115.8(4) . . ? C221 P2 C211 110.1(5) . . ? C221 P2 C231 104.3(5) . . ? C211 P2 C231 102.6(5) . . ? C221 P2 Pt1 111.0(4) . . ? C211 P2 Pt1 112.7(4) . . ? C231 P2 Pt1 115.6(4) . . ? C321 P3 C331 103.4(6) . . ? C321 P3 C311 105.2(5) . . ? C331 P3 C311 106.8(5) . . ? C321 P3 Pt2 114.1(4) . . ? C331 P3 Pt2 112.9(4) . . ? C311 P3 Pt2 113.5(4) . . ? C1 S1 Pt2 96.9(4) . . ? C1 S1 Pt1 100.8(3) . . ? Pt2 S1 Pt1 99.45(10) . . ? C2 S2 Pt1 105.6(4) . . ? C3 C1 S1 109.4(7) . . ? C3 C2 S2 110.4(7) . . ? C3 C2 Pt2 107.5(7) . . ? S2 C2 Pt2 108.8(5) . . ? N1 C3 C2 117.8(10) . . ? N1 C3 C1 124.6(10) . . ? C2 C3 C1 117.2(9) . . ? N2 C11 C16 120.4(10) . . ? N2 C11 C12 122.8(11) . . ? C16 C11 C12 116.8(10) . . ? C13 C12 C11 119.9(11) . . ? C13 C12 N3 118.4(10) . . ? C11 C12 N3 121.6(10) . . ? C14 C13 C12 119.7(11) . . ? C13 C14 C15 124.1(12) . . ? C13 C14 N4 117.3(11) . . ? C15 C14 N4 118.3(11) . . ? C14 C15 C16 115.6(12) . . ? C11 C16 C15 123.6(11) . . ? C112 C111 C116 120.8(10) . . ? C112 C111 P1 119.4(8) . . ? C116 C111 P1 119.8(8) . . ? C113 C112 C111 118.9(10) . . ? C112 C113 C114 120.9(10) . . ? C113 C114 C115 119.0(10) . . ? C116 C115 C114 121.5(11) . . ? C115 C116 C111 118.8(10) . . ? C126 C121 C122 116.6(10) . . ? C126 C121 P1 122.6(9) . . ? C122 C121 P1 120.8(9) . . ? C123 C122 C121 122.7(12) . . ? C122 C123 C124 119.0(12) . . ? C123 C124 C125 120.4(12) . . ? C126 C125 C124 120.4(12) . . ? C125 C126 C121 120.9(12) . . ? C132 C131 C136 118.8(10) . . ? C132 C131 P1 119.0(8) . . ? C136 C131 P1 121.9(8) . . ? C131 C132 C133 120.9(11) . . ? C134 C133 C132 119.0(11) . . ? C135 C134 C133 121.1(11) . . ? C134 C135 C136 120.7(10) . . ? C135 C136 C131 119.4(10) . . ? C212 C211 C216 118.4(10) . . ? C212 C211 P2 119.0(8) . . ? C216 C211 P2 122.5(8) . . ? C211 C212 C213 120.9(11) . . ? C214 C213 C212 120.7(11) . . ? C213 C214 C215 119.7(11) . . ? C216 C215 C214 119.3(10) . . ? C215 C216 C211 120.9(10) . . ? C226 C221 C222 118.9(10) . . ? C226 C221 P2 124.8(8) . . ? C222 C221 P2 115.8(9) . . ? C223 C222 C221 119.2(11) . . ? C224 C223 C222 119.9(11) . . ? C225 C224 C223 120.2(11) . . ? C224 C225 C226 120.9(11) . . ? C221 C226 C225 120.7(11) . . ? C232 C231 C236 118.1(10) . . ? C232 C231 P2 118.6(8) . . ? C236 C231 P2 123.2(9) . . ? C231 C232 C233 121.4(11) . . ? C234 C233 C232 120.0(12) . . ? C233 C234 C235 120.3(12) . . ? C234 C235 C236 120.1(12) . . ? C231 C236 C235 120.0(11) . . ? C316 C311 C312 120.2(11) . . ? C316 C311 P3 118.6(9) . . ? C312 C311 P3 121.1(9) . . ? C311 C312 C313 118.8(11) . . ? C314 C313 C312 120.6(11) . . ? C313 C314 C315 119.6(12) . . ? C316 C315 C314 119.7(12) . . ? C311 C316 C315 121.0(11) . . ? C326 C321 C322 120.8(11) . . ? C326 C321 P3 118.0(9) . . ? C322 C321 P3 121.0(10) . . ? C323 C322 C321 119.3(14) . . ? C322 C323 C324 121.0(14) . . ? C325 C324 C323 119.2(12) . . ? C324 C325 C326 122.3(14) . . ? C321 C326 C325 117.3(13) . . ? C336 C331 C332 118.0(11) . . ? C336 C331 P3 120.0(9) . . ? C332 C331 P3 122.0(9) . . ? C333 C332 C331 122.4(12) . . ? C332 C333 C334 119.1(12) . . ? C335 C334 C333 120.6(11) . . ? C334 C335 C336 119.5(12) . . ? C331 C336 C335 120.2(11) . . ? Cl2 C83 Cl3 112.9(8) . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 5.280 _refine_diff_density_min -3.237 _refine_diff_density_rms 0.332 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.500 0.500 0.000 596.8 160.2 _platon_squeeze_details ; ? ; # Attachment 'complex 5 xujdp_revised.cif' data_ujdp _database_code_depnum_ccdc_archive 'CCDC 844718' #TrackingRef 'complex 5 xujdp_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C75 H63 O P4 PT2 S2, (F6 P), 2(C H2 CL2)' _chemical_formula_sum 'C77 H67 Cl4 F6 O P5 Pt2 S2' _chemical_formula_weight 1873.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M 'p 2(1)/N' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 19.577(13) _cell_length_b 14.693(10) _cell_length_c 26.924(18) _cell_angle_alpha 90.00 _cell_angle_beta 110.392(7) _cell_angle_gamma 90.00 _cell_volume 7259(8) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9750 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _exptl_crystal_description BLOCK _exptl_crystal_colour ORANGE _exptl_crystal_size_max .34 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.714 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3688 _exptl_absorpt_coefficient_mu 4.226 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.652 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Bruker APEXII CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 91680 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.0319 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 27.89 _reflns_number_total 17315 _reflns_number_gt 15162 _reflns_threshold_expression >2\s(I) _computing_data_collection 'APEXII v1.0-27 ' _computing_cell_refinement 'APEXII v1.0-27 ' _computing_data_reduction 'APEXII v1.0-27 ' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows and Mercury 3.0' _computing_publication_material 'WinGX v1.64.05 (Farrugia, 2003)' _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^ > 2\s(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. All non-H atoms were treated anisotropically, H atoms were included in calculated positions as ariding model. ; _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^)+(0.0210P)^2^+12.1962P] 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 17315 _refine_ls_number_parameters 874 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0314 _refine_ls_R_factor_gt 0.0244 _refine_ls_wR_factor_ref 0.0565 _refine_ls_wR_factor_gt 0.0539 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.014 _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 Pt2 Pt 0.586187(5) 0.175598(7) 0.884925(4) 0.01003(3) Uani 1 1 d . . . Pt1 Pt 0.489906(5) -0.034169(7) 0.854467(4) 0.01047(3) Uani 1 1 d . . . P1 P 0.37843(4) -0.06232(5) 0.79001(3) 0.01262(14) Uani 1 1 d . . . P2 P 0.54361(4) -0.17430(5) 0.85614(3) 0.01208(14) Uani 1 1 d . . . P3 P 0.66541(4) 0.16875(5) 0.83647(3) 0.01192(14) Uani 1 1 d . . . P4 P 0.56016(4) 0.32798(5) 0.87598(3) 0.01119(13) Uani 1 1 d . . . S1 S 0.60546(4) 0.01986(4) 0.90832(3) 0.01261(13) Uani 1 1 d . . . S2 S 0.43962(4) 0.09026(5) 0.88318(3) 0.01518(14) Uani 1 1 d . . . O1 O 0.56209(16) 0.1426(2) 1.01986(9) 0.0430(7) Uani 1 1 d . . . C1 C 0.51478(15) 0.15805(18) 0.92654(11) 0.0133(5) Uani 1 1 d . . . H1 H 0.4969 0.2172 0.9336 0.016 Uiso 1 1 calc R . . C2 C 0.59484(17) 0.0247(2) 0.97291(11) 0.0185(6) Uani 1 1 d . . . H2A H 0.5668 -0.0273 0.9772 0.022 Uiso 1 1 calc R . . H2B H 0.6423 0.0226 1.0008 0.022 Uiso 1 1 calc R . . C3 C 0.55614(16) 0.1118(2) 0.97702(11) 0.0183(6) Uani 1 1 d . . . C111 C 0.32131(16) -0.0017(2) 0.68331(12) 0.0193(6) Uani 1 1 d . . . H111 H 0.3132 -0.0629 0.6744 0.023 Uiso 1 1 calc R . . C112 C 0.30156(17) 0.0644(2) 0.64345(12) 0.0238(7) Uani 1 1 d . . . H112 H 0.2808 0.0468 0.6082 0.029 Uiso 1 1 calc R . . C113 C 0.31268(17) 0.1558(2) 0.65600(13) 0.0240(7) Uani 1 1 d . . . H113 H 0.2999 0.1995 0.6294 0.029 Uiso 1 1 calc R . . C114 C 0.34306(17) 0.1814(2) 0.70875(13) 0.0216(6) Uani 1 1 d . . . H114 H 0.3498 0.2428 0.7176 0.026 Uiso 1 1 calc R . . C115 C 0.36364(16) 0.1158(2) 0.74864(12) 0.0186(6) Uani 1 1 d . . . H115 H 0.3846 0.1339 0.7838 0.022 Uiso 1 1 calc R . . C116 C 0.35317(15) 0.02350(19) 0.73643(11) 0.0148(6) Uani 1 1 d . . . C121 C 0.40831(17) -0.1818(2) 0.72016(11) 0.0187(6) Uani 1 1 d . . . H121 H 0.4435 -0.1391 0.7204 0.022 Uiso 1 1 calc R . . C122 C 0.39836(18) -0.2580(2) 0.68798(12) 0.0243(7) Uani 1 1 d . . . H122 H 0.4267 -0.2663 0.6669 0.029 Uiso 1 1 calc R . . C123 C 0.34575(19) -0.3216(2) 0.68747(13) 0.0265(7) Uani 1 1 d . . . H123 H 0.3383 -0.3724 0.6657 0.032 Uiso 1 1 calc R . . C124 C 0.30461(17) -0.3094(2) 0.71923(13) 0.0231(7) Uani 1 1 d . . . H124 H 0.2695 -0.3524 0.7188 0.028 Uiso 1 1 calc R . . C125 C 0.31486(16) -0.23341(19) 0.75204(11) 0.0176(6) Uani 1 1 d . . . H125 H 0.2873 -0.2263 0.7738 0.021 Uiso 1 1 calc R . . C126 C 0.36648(15) -0.16819(19) 0.75206(11) 0.0148(6) Uani 1 1 d . . . C131 C 0.31527(16) -0.0785(2) 0.86782(12) 0.0180(6) Uani 1 1 d . . . H131 H 0.3628 -0.0835 0.8916 0.022 Uiso 1 1 calc R . . C132 C 0.25688(17) -0.0876(2) 0.88560(12) 0.0211(6) Uani 1 1 d . . . H132 H 0.2657 -0.0992 0.9213 0.025 Uiso 1 1 calc R . . C133 C 0.18615(16) -0.0797(2) 0.85101(12) 0.0195(6) Uani 1 1 d . . . H133 H 0.1474 -0.0867 0.8631 0.023 Uiso 1 1 calc R . . C134 C 0.17304(16) -0.0610(2) 0.79777(12) 0.0189(6) Uani 1 1 d . . . H134 H 0.1254 -0.0542 0.7745 0.023 Uiso 1 1 calc R . . C135 C 0.23055(16) -0.05259(19) 0.77929(11) 0.0164(6) Uani 1 1 d . . . H135 H 0.2215 -0.0407 0.7436 0.020 Uiso 1 1 calc R . . C136 C 0.30243(15) -0.06202(19) 0.81438(11) 0.0137(5) Uani 1 1 d . . . C211 C 0.62663(16) -0.2802(2) 0.81023(13) 0.0211(6) Uani 1 1 d . . . H211 H 0.6313 -0.3231 0.8366 0.025 Uiso 1 1 calc R . . C212 C 0.65770(17) -0.2959(2) 0.77205(14) 0.0267(7) Uani 1 1 d . . . H212 H 0.6827 -0.3499 0.7726 0.032 Uiso 1 1 calc R . . C213 C 0.65199(17) -0.2321(2) 0.73311(13) 0.0278(7) Uani 1 1 d . . . H213 H 0.6725 -0.2437 0.7073 0.033 Uiso 1 1 calc R . . C214 C 0.61578(17) -0.1508(2) 0.73244(13) 0.0260(7) Uani 1 1 d . . . H214 H 0.6123 -0.1075 0.7065 0.031 Uiso 1 1 calc R . . C215 C 0.58478(16) -0.1344(2) 0.77071(12) 0.0192(6) Uani 1 1 d . . . H215 H 0.5615 -0.0793 0.7707 0.023 Uiso 1 1 calc R . . C216 C 0.58797(15) -0.19898(19) 0.80888(11) 0.0155(6) Uani 1 1 d . . . C221 C 0.43740(16) -0.2593(2) 0.88417(11) 0.0182(6) Uani 1 1 d . . . H221 H 0.4405 -0.2070 0.9043 0.022 Uiso 1 1 calc R . . C222 C 0.38955(18) -0.3282(2) 0.88538(12) 0.0222(6) Uani 1 1 d . . . H222 H 0.3611 -0.3223 0.9066 0.027 Uiso 1 1 calc R . . C223 C 0.38410(17) -0.4059(2) 0.85482(12) 0.0219(6) Uani 1 1 d . . . H223 H 0.3520 -0.4522 0.8555 0.026 Uiso 1 1 calc R . . C224 C 0.42642(16) -0.4142(2) 0.82344(12) 0.0194(6) Uani 1 1 d . . . H224 H 0.4226 -0.4662 0.8029 0.023 Uiso 1 1 calc R . . C225 C 0.47485(16) -0.34561(19) 0.82220(11) 0.0161(6) Uani 1 1 d . . . H225 H 0.5031 -0.3517 0.8009 0.019 Uiso 1 1 calc R . . C226 C 0.48084(15) -0.26785(19) 0.85305(11) 0.0134(5) Uani 1 1 d . . . C231 C 0.59995(18) -0.2018(2) 0.96659(12) 0.0216(6) Uani 1 1 d . . . H231 H 0.5516 -0.2061 0.9644 0.026 Uiso 1 1 calc R . . C232 C 0.6553(2) -0.2061(2) 1.01573(12) 0.0261(7) Uani 1 1 d . . . H232 H 0.6436 -0.2116 1.0463 0.031 Uiso 1 1 calc R . . C233 C 0.7273(2) -0.2022(2) 1.01958(14) 0.0347(9) Uani 1 1 d . . . H233 H 0.7642 -0.2062 1.0525 0.042 Uiso 1 1 calc R . . C234 C 0.74427(19) -0.1925(3) 0.97414(15) 0.0353(9) Uani 1 1 d . . . H234 H 0.7928 -0.1908 0.9766 0.042 Uiso 1 1 calc R . . C235 C 0.68943(18) -0.1851(2) 0.92481(13) 0.0257(7) Uani 1 1 d . . . H235 H 0.7014 -0.1760 0.8946 0.031 Uiso 1 1 calc R . . C236 C 0.61648(16) -0.19123(18) 0.92052(11) 0.0162(6) Uani 1 1 d . . . C311 C 0.74404(16) 0.0154(2) 0.82160(12) 0.0194(6) Uani 1 1 d . . . H311 H 0.7173 0.0210 0.7856 0.023 Uiso 1 1 calc R . . C312 C 0.79570(17) -0.0534(2) 0.83920(13) 0.0244(7) Uani 1 1 d . . . H312 H 0.8032 -0.0937 0.8150 0.029 Uiso 1 1 calc R . . C313 C 0.83603(17) -0.0622(2) 0.89253(14) 0.0249(7) Uani 1 1 d . . . H313 H 0.8711 -0.1076 0.9040 0.030 Uiso 1 1 calc R . . C314 C 0.82407(16) -0.0032(2) 0.92877(13) 0.0218(6) Uani 1 1 d . . . H314 H 0.8513 -0.0089 0.9646 0.026 Uiso 1 1 calc R . . C315 C 0.77148(15) 0.0645(2) 0.91163(12) 0.0180(6) Uani 1 1 d . . . H315 H 0.7625 0.1023 0.9364 0.022 Uiso 1 1 calc R . . C316 C 0.73195(15) 0.07636(19) 0.85784(11) 0.0145(5) Uani 1 1 d . . . C321 C 0.55280(15) 0.10287(19) 0.74941(11) 0.0165(6) Uani 1 1 d . . . H321 H 0.5323 0.0853 0.7743 0.020 Uiso 1 1 calc R . . C322 C 0.51628(16) 0.0846(2) 0.69581(12) 0.0204(6) Uani 1 1 d . . . H322 H 0.4718 0.0542 0.6851 0.024 Uiso 1 1 calc R . . C323 C 0.54621(18) 0.1116(2) 0.65842(12) 0.0227(7) Uani 1 1 d . . . H323 H 0.5215 0.1005 0.6226 0.027 Uiso 1 1 calc R . . C324 C 0.61296(18) 0.1552(2) 0.67461(12) 0.0223(7) Uani 1 1 d . . . H324 H 0.6331 0.1732 0.6495 0.027 Uiso 1 1 calc R . . C325 C 0.65028(16) 0.1724(2) 0.72790(11) 0.0176(6) Uani 1 1 d . . . H325 H 0.6956 0.2006 0.7385 0.021 Uiso 1 1 calc R . . C326 C 0.61968(15) 0.14730(19) 0.76583(11) 0.0139(5) Uani 1 1 d . . . C331 C 0.78690(16) 0.2803(2) 0.88357(11) 0.0188(6) Uani 1 1 d . . . H331 H 0.8046 0.2327 0.9074 0.023 Uiso 1 1 calc R . . C332 C 0.82547(18) 0.3617(2) 0.89053(13) 0.0251(7) Uani 1 1 d . . . H332 H 0.8687 0.3681 0.9192 0.030 Uiso 1 1 calc R . . C333 C 0.80033(18) 0.4333(2) 0.85533(13) 0.0253(7) Uani 1 1 d . . . H333 H 0.8260 0.4878 0.8606 0.030 Uiso 1 1 calc R . . C334 C 0.73656(17) 0.4229(2) 0.81225(13) 0.0225(7) Uani 1 1 d . . . H334 H 0.7199 0.4703 0.7882 0.027 Uiso 1 1 calc R . . C335 C 0.69726(16) 0.3419(2) 0.80478(12) 0.0176(6) Uani 1 1 d . . . H335 H 0.6546 0.3356 0.7757 0.021 Uiso 1 1 calc R . . C336 C 0.72161(15) 0.26989(19) 0.84082(11) 0.0148(6) Uani 1 1 d . . . C411 C 0.69434(16) 0.3636(2) 0.95396(11) 0.0170(6) Uani 1 1 d . . . H411 H 0.7019 0.3011 0.9536 0.020 Uiso 1 1 calc R . . C412 C 0.74771(17) 0.4190(2) 0.98801(13) 0.0248(7) Uani 1 1 d . . . H412 H 0.7910 0.3935 1.0104 0.030 Uiso 1 1 calc R . . C413 C 0.73690(17) 0.5121(2) 0.98891(13) 0.0237(7) Uani 1 1 d . . . H413 H 0.7732 0.5489 1.0114 0.028 Uiso 1 1 calc R . . C414 C 0.67213(17) 0.5504(2) 0.95643(12) 0.0204(6) Uani 1 1 d . . . H414 H 0.6648 0.6128 0.9574 0.025 Uiso 1 1 calc R . . C415 C 0.61841(16) 0.4959(2) 0.92261(11) 0.0169(6) Uani 1 1 d . . . H415 H 0.5747 0.5217 0.9012 0.020 Uiso 1 1 calc R . . C416 C 0.62939(15) 0.40149(19) 0.92030(11) 0.0140(5) Uani 1 1 d . . . C421 C 0.55789(16) 0.45635(19) 0.79528(11) 0.0162(6) Uani 1 1 d . . . H421 H 0.5799 0.4982 0.8220 0.019 Uiso 1 1 calc R . . C422 C 0.54336(16) 0.4803(2) 0.74279(12) 0.0199(6) Uani 1 1 d . . . H422 H 0.5545 0.5384 0.7343 0.024 Uiso 1 1 calc R . . C423 C 0.51189(16) 0.4169(2) 0.70266(12) 0.0204(6) Uani 1 1 d . . . H423 H 0.5037 0.4322 0.6675 0.025 Uiso 1 1 calc R . . C424 C 0.49287(16) 0.3314(2) 0.71505(12) 0.0187(6) Uani 1 1 d . . . H424 H 0.4714 0.2894 0.6883 0.022 Uiso 1 1 calc R . . C425 C 0.50595(15) 0.3086(2) 0.76760(11) 0.0149(6) Uani 1 1 d . . . H425 H 0.4920 0.2517 0.7758 0.018 Uiso 1 1 calc R . . C426 C 0.53973(15) 0.36998(19) 0.80840(11) 0.0134(5) Uani 1 1 d . . . C431 C 0.48267(16) 0.3934(2) 0.93943(11) 0.0174(6) Uani 1 1 d . . . H431 H 0.5281 0.4056 0.9648 0.021 Uiso 1 1 calc R . . C432 C 0.42007(17) 0.4093(2) 0.95092(12) 0.0209(6) Uani 1 1 d . . . H432 H 0.4236 0.4336 0.9836 0.025 Uiso 1 1 calc R . . C433 C 0.35215(17) 0.3893(2) 0.91404(13) 0.0221(6) Uani 1 1 d . . . H433 H 0.3103 0.4001 0.9220 0.027 Uiso 1 1 calc R . . C434 C 0.34681(16) 0.3533(2) 0.86533(12) 0.0193(6) Uani 1 1 d . . . H434 H 0.3013 0.3389 0.8407 0.023 Uiso 1 1 calc R . . C435 C 0.40949(16) 0.33867(19) 0.85311(12) 0.0167(6) Uani 1 1 d . . . H435 H 0.4056 0.3152 0.8202 0.020 Uiso 1 1 calc R . . C436 C 0.47795(15) 0.35901(18) 0.88987(11) 0.0139(5) Uani 1 1 d . . . P5 P 0.92066(5) 0.21494(6) 1.04134(3) 0.0310(2) Uani 1 1 d . . . F1 F 0.91217(18) 0.2312(3) 1.09673(9) 0.0842(11) Uani 1 1 d . . . F2 F 0.9193(2) 0.1094(2) 1.04736(19) 0.147(2) Uani 1 1 d . . . F3 F 0.83421(12) 0.21413(17) 1.01368(9) 0.0447(6) Uani 1 1 d . . . F4 F 0.92662(16) 0.2042(3) 0.98441(11) 0.0983(14) Uani 1 1 d . . . F5 F 0.92139(14) 0.32154(16) 1.03455(11) 0.0565(7) Uani 1 1 d . . . F6 F 1.00702(14) 0.2174(2) 1.06768(12) 0.0730(9) Uani 1 1 d . . . C4 C 1.00055(19) 0.0802(3) 0.92212(14) 0.0319(8) Uani 1 1 d . . . H4A H 0.9897 0.0991 0.9531 0.038 Uiso 1 1 calc R . . H4B H 0.9936 0.0149 0.9183 0.038 Uiso 1 1 calc R . . Cl1 Cl 0.94050(5) 0.13493(7) 0.86554(4) 0.0390(2) Uani 1 1 d . . . Cl2 Cl 1.09084(6) 0.10676(11) 0.93094(6) 0.0843(5) Uani 1 1 d . . . C5 C 1.0431(4) 0.3674(6) 0.9743(2) 0.099(2) Uani 1 1 d . . . H5A H 1.0448 0.3016 0.9776 0.118 Uiso 1 1 calc R . . H5B H 0.9941 0.3867 0.9702 0.118 Uiso 1 1 calc R . . Cl3 Cl 1.06026(12) 0.39636(13) 0.91811(6) 0.1052(6) Uani 1 1 d . . . Cl4 Cl 1.10243(11) 0.4133(2) 1.03173(7) 0.1345(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt2 0.01237(5) 0.00824(5) 0.01042(5) -0.00035(4) 0.00515(4) -0.00006(4) Pt1 0.01193(5) 0.00857(5) 0.01169(5) -0.00066(4) 0.00511(4) -0.00056(4) P1 0.0132(3) 0.0107(3) 0.0141(3) 0.0001(3) 0.0048(3) -0.0006(3) P2 0.0144(3) 0.0089(3) 0.0140(3) -0.0003(3) 0.0063(3) -0.0005(3) P3 0.0126(3) 0.0118(3) 0.0125(3) -0.0008(3) 0.0059(3) -0.0001(3) P4 0.0141(3) 0.0090(3) 0.0119(3) -0.0004(3) 0.0063(3) 0.0003(3) S1 0.0133(3) 0.0095(3) 0.0152(3) -0.0004(2) 0.0051(3) -0.0003(2) S2 0.0141(3) 0.0130(3) 0.0196(3) -0.0037(3) 0.0074(3) 0.0000(3) O1 0.0639(18) 0.0488(17) 0.0149(11) -0.0018(11) 0.0121(12) 0.0285(15) C1 0.0184(13) 0.0096(13) 0.0141(13) -0.0010(10) 0.0085(11) -0.0016(11) C2 0.0239(15) 0.0152(14) 0.0152(14) 0.0021(11) 0.0053(12) 0.0008(12) C3 0.0232(15) 0.0197(15) 0.0145(13) -0.0014(12) 0.0099(12) -0.0009(12) C111 0.0197(14) 0.0167(14) 0.0200(15) 0.0012(12) 0.0052(12) -0.0011(12) C112 0.0264(16) 0.0245(16) 0.0171(15) 0.0022(13) 0.0033(13) -0.0026(13) C113 0.0208(15) 0.0224(16) 0.0257(16) 0.0100(13) 0.0043(13) 0.0000(13) C114 0.0234(15) 0.0127(14) 0.0295(16) 0.0018(12) 0.0100(13) 0.0004(12) C115 0.0209(14) 0.0152(14) 0.0190(14) 0.0000(12) 0.0059(12) 0.0007(12) C116 0.0134(12) 0.0142(14) 0.0182(14) 0.0026(11) 0.0072(11) 0.0004(11) C121 0.0221(14) 0.0168(15) 0.0165(14) -0.0002(12) 0.0058(12) 0.0009(12) C122 0.0321(17) 0.0236(16) 0.0183(15) -0.0011(13) 0.0101(13) 0.0060(14) C123 0.0368(18) 0.0157(15) 0.0225(16) -0.0027(13) 0.0047(14) 0.0029(14) C124 0.0245(15) 0.0114(14) 0.0273(16) 0.0000(12) 0.0014(13) -0.0031(12) C125 0.0187(14) 0.0143(14) 0.0179(14) 0.0003(11) 0.0039(12) -0.0003(12) C126 0.0164(13) 0.0112(13) 0.0132(13) 0.0002(10) 0.0007(11) 0.0019(11) C131 0.0170(13) 0.0173(15) 0.0186(14) 0.0006(12) 0.0050(12) -0.0026(12) C132 0.0236(15) 0.0245(16) 0.0177(14) -0.0018(12) 0.0102(12) -0.0059(13) C133 0.0189(14) 0.0176(15) 0.0266(16) -0.0025(12) 0.0138(13) -0.0037(12) C134 0.0154(13) 0.0149(14) 0.0252(15) 0.0013(12) 0.0055(12) 0.0000(11) C135 0.0188(14) 0.0140(14) 0.0166(13) 0.0001(11) 0.0064(11) -0.0009(11) C136 0.0149(13) 0.0104(13) 0.0178(13) -0.0006(11) 0.0081(11) -0.0012(11) C211 0.0169(14) 0.0161(15) 0.0331(17) -0.0014(13) 0.0124(13) -0.0001(12) C212 0.0215(15) 0.0226(16) 0.042(2) -0.0108(15) 0.0182(15) -0.0012(13) C213 0.0207(15) 0.041(2) 0.0289(17) -0.0122(15) 0.0179(14) -0.0081(15) C214 0.0217(15) 0.0348(19) 0.0248(16) 0.0003(14) 0.0124(13) -0.0049(14) C215 0.0167(14) 0.0186(15) 0.0225(15) 0.0012(12) 0.0071(12) -0.0013(12) C216 0.0151(13) 0.0142(14) 0.0201(14) -0.0021(11) 0.0098(11) -0.0019(11) C221 0.0219(14) 0.0184(15) 0.0159(14) -0.0021(11) 0.0084(12) -0.0026(12) C222 0.0270(16) 0.0238(16) 0.0199(15) 0.0016(12) 0.0131(13) -0.0063(13) C223 0.0214(15) 0.0149(15) 0.0270(16) 0.0025(12) 0.0055(13) -0.0064(12) C224 0.0201(14) 0.0112(14) 0.0239(15) -0.0014(12) 0.0037(12) -0.0017(12) C225 0.0167(13) 0.0116(13) 0.0193(14) 0.0027(11) 0.0056(11) 0.0035(11) C226 0.0146(13) 0.0107(13) 0.0149(13) 0.0023(10) 0.0050(11) -0.0006(11) C231 0.0258(16) 0.0148(14) 0.0219(15) 0.0010(12) 0.0056(13) 0.0011(12) C232 0.0407(19) 0.0155(15) 0.0174(15) 0.0031(12) 0.0041(14) -0.0016(14) C233 0.0359(19) 0.0300(19) 0.0242(17) 0.0078(15) -0.0073(15) -0.0102(16) C234 0.0218(16) 0.038(2) 0.036(2) 0.0104(17) -0.0020(15) -0.0076(15) C235 0.0243(16) 0.0245(17) 0.0258(16) 0.0071(14) 0.0056(13) -0.0063(14) C236 0.0210(14) 0.0062(12) 0.0179(14) 0.0014(11) 0.0025(11) -0.0006(11) C311 0.0188(14) 0.0201(15) 0.0187(14) -0.0022(12) 0.0058(12) 0.0020(12) C312 0.0257(16) 0.0196(16) 0.0305(17) -0.0018(13) 0.0128(14) 0.0047(13) C313 0.0186(14) 0.0193(16) 0.0356(18) 0.0063(14) 0.0080(13) 0.0060(13) C314 0.0153(14) 0.0217(15) 0.0235(15) 0.0059(13) 0.0006(12) -0.0035(12) C315 0.0165(13) 0.0163(14) 0.0213(15) 0.0012(12) 0.0067(12) -0.0024(12) C316 0.0122(12) 0.0134(13) 0.0189(14) -0.0002(11) 0.0067(11) 0.0011(11) C321 0.0176(13) 0.0134(14) 0.0188(14) 0.0000(11) 0.0069(11) 0.0027(11) C322 0.0186(14) 0.0188(15) 0.0209(15) -0.0028(12) 0.0031(12) 0.0005(12) C323 0.0297(16) 0.0235(16) 0.0122(13) -0.0004(12) 0.0040(12) 0.0062(14) C324 0.0285(16) 0.0228(16) 0.0189(15) 0.0011(12) 0.0123(13) 0.0050(13) C325 0.0183(14) 0.0170(14) 0.0193(14) 0.0003(12) 0.0089(12) 0.0038(12) C326 0.0185(13) 0.0098(13) 0.0129(13) -0.0010(10) 0.0051(11) 0.0037(11) C331 0.0206(14) 0.0223(16) 0.0151(14) -0.0018(12) 0.0081(12) -0.0037(12) C332 0.0227(15) 0.0277(17) 0.0267(17) -0.0062(14) 0.0109(13) -0.0094(14) C333 0.0297(17) 0.0181(15) 0.0351(18) -0.0063(14) 0.0201(15) -0.0095(13) C334 0.0275(16) 0.0162(15) 0.0306(17) 0.0010(13) 0.0188(14) 0.0016(13) C335 0.0167(13) 0.0176(15) 0.0229(15) 0.0010(12) 0.0126(12) 0.0012(12) C336 0.0174(13) 0.0143(14) 0.0164(13) -0.0013(11) 0.0106(11) -0.0017(11) C411 0.0188(14) 0.0161(14) 0.0172(14) -0.0027(11) 0.0077(12) 0.0011(12) C412 0.0196(15) 0.0308(18) 0.0220(16) -0.0062(13) 0.0046(13) 0.0013(14) C413 0.0219(15) 0.0274(17) 0.0239(16) -0.0129(13) 0.0105(13) -0.0085(13) C414 0.0277(16) 0.0142(14) 0.0243(15) -0.0051(12) 0.0153(13) -0.0053(12) C415 0.0216(14) 0.0127(13) 0.0184(14) -0.0009(11) 0.0093(12) -0.0015(12) C416 0.0185(13) 0.0134(13) 0.0120(12) -0.0017(10) 0.0078(11) -0.0016(11) C421 0.0192(14) 0.0136(14) 0.0185(14) 0.0013(11) 0.0101(12) 0.0033(11) C422 0.0221(15) 0.0163(15) 0.0248(15) 0.0060(12) 0.0128(13) 0.0043(12) C423 0.0213(14) 0.0273(17) 0.0141(14) 0.0069(12) 0.0080(12) 0.0069(13) C424 0.0182(14) 0.0208(15) 0.0173(14) -0.0007(12) 0.0065(12) 0.0033(12) C425 0.0137(13) 0.0137(13) 0.0183(14) 0.0021(11) 0.0068(11) 0.0037(11) C426 0.0140(12) 0.0144(14) 0.0129(13) 0.0017(10) 0.0060(10) 0.0031(11) C431 0.0208(14) 0.0153(14) 0.0183(14) 0.0006(11) 0.0094(12) -0.0009(12) C432 0.0294(16) 0.0173(15) 0.0230(15) -0.0023(12) 0.0179(13) -0.0020(13) C433 0.0235(15) 0.0186(15) 0.0320(17) 0.0061(13) 0.0193(14) 0.0030(13) C434 0.0179(14) 0.0174(14) 0.0245(15) 0.0051(12) 0.0096(12) 0.0015(12) C435 0.0181(14) 0.0146(14) 0.0194(14) 0.0022(11) 0.0089(12) 0.0001(11) C436 0.0174(13) 0.0089(12) 0.0201(14) 0.0035(11) 0.0126(11) 0.0010(11) P5 0.0363(5) 0.0274(5) 0.0206(4) -0.0045(4) -0.0009(4) 0.0056(4) F1 0.086(2) 0.142(3) 0.0191(12) -0.0008(15) 0.0114(13) -0.037(2) F2 0.129(3) 0.0254(16) 0.184(4) 0.001(2) -0.073(3) 0.0152(18) F3 0.0373(12) 0.0545(15) 0.0349(12) -0.0073(11) 0.0031(10) -0.0098(11) F4 0.0541(17) 0.197(4) 0.0435(16) -0.052(2) 0.0163(14) 0.016(2) F5 0.0448(14) 0.0348(13) 0.0787(19) 0.0055(13) 0.0075(13) -0.0029(11) F6 0.0374(14) 0.082(2) 0.0734(19) -0.0299(16) -0.0140(13) 0.0267(14) C4 0.0356(19) 0.033(2) 0.0288(18) 0.0051(15) 0.0139(15) 0.0041(16) Cl1 0.0372(5) 0.0470(6) 0.0317(5) 0.0071(4) 0.0107(4) 0.0133(4) Cl2 0.0395(6) 0.1063(11) 0.0770(9) 0.0601(8) -0.0176(6) -0.0322(7) C5 0.074(4) 0.146(7) 0.072(4) -0.019(4) 0.020(3) -0.047(4) Cl3 0.1450(17) 0.0974(13) 0.0551(9) 0.0012(8) 0.0122(10) -0.0200(12) Cl4 0.1080(14) 0.242(3) 0.0686(10) -0.0424(14) 0.0502(10) -0.0985(17) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Pt2 C1 2.090(3) . ? Pt2 P4 2.2902(16) . ? Pt2 P3 2.3510(13) . ? Pt2 S1 2.3684(16) . ? Pt1 P1 2.3034(13) . ? Pt1 P2 2.3051(15) . ? Pt1 S2 2.3323(13) . ? Pt1 S1 2.3589(14) . ? P1 C136 1.823(3) . ? P1 C126 1.831(3) . ? P1 C116 1.849(3) . ? P2 C216 1.810(3) . ? P2 C226 1.826(3) . ? P2 C236 1.838(3) . ? P3 C326 1.825(3) . ? P3 C336 1.828(3) . ? P3 C316 1.830(3) . ? P4 C416 1.817(3) . ? P4 C426 1.829(3) . ? P4 C436 1.832(3) . ? S1 C2 1.823(3) . ? S2 C1 1.823(3) . ? O1 C3 1.207(4) . ? C1 C3 1.483(4) . ? C2 C3 1.511(4) . ? C111 C116 1.396(4) . ? C111 C112 1.399(4) . ? C112 C113 1.383(5) . ? C113 C114 1.387(5) . ? C114 C115 1.393(4) . ? C115 C116 1.394(4) . ? C121 C122 1.387(4) . ? C121 C126 1.392(4) . ? C122 C123 1.387(5) . ? C123 C124 1.376(5) . ? C124 C125 1.394(4) . ? C125 C126 1.392(4) . ? C131 C132 1.391(4) . ? C131 C136 1.393(4) . ? C132 C133 1.378(4) . ? C133 C134 1.392(4) . ? C134 C135 1.386(4) . ? C135 C136 1.402(4) . ? C211 C212 1.384(4) . ? C211 C216 1.407(4) . ? C212 C213 1.381(5) . ? C213 C214 1.385(5) . ? C214 C215 1.387(4) . ? C215 C216 1.384(4) . ? C221 C222 1.387(4) . ? C221 C226 1.392(4) . ? C222 C223 1.390(4) . ? C223 C224 1.380(5) . ? C224 C225 1.392(4) . ? C225 C226 1.393(4) . ? C231 C232 1.389(4) . ? C231 C236 1.395(4) . ? C232 C233 1.378(5) . ? C233 C234 1.383(5) . ? C234 C235 1.391(5) . ? C235 C236 1.395(4) . ? C311 C312 1.391(4) . ? C311 C316 1.404(4) . ? C312 C313 1.383(5) . ? C313 C314 1.384(5) . ? C314 C315 1.389(4) . ? C315 C316 1.395(4) . ? C321 C326 1.390(4) . ? C321 C322 1.395(4) . ? C322 C323 1.388(4) . ? C323 C324 1.383(5) . ? C324 C325 1.388(4) . ? C325 C326 1.401(4) . ? C331 C332 1.391(4) . ? C331 C336 1.399(4) . ? C332 C333 1.387(5) . ? C333 C334 1.385(5) . ? C334 C335 1.393(4) . ? C335 C336 1.403(4) . ? C411 C412 1.389(4) . ? C411 C416 1.395(4) . ? C412 C413 1.385(5) . ? C413 C414 1.384(5) . ? C414 C415 1.382(4) . ? C415 C416 1.408(4) . ? C421 C422 1.386(4) . ? C421 C426 1.396(4) . ? C422 C423 1.397(4) . ? C423 C424 1.383(4) . ? C424 C425 1.388(4) . ? C425 C426 1.397(4) . ? C431 C432 1.384(4) . ? C431 C436 1.400(4) . ? C432 C433 1.386(5) . ? C433 C434 1.384(4) . ? C434 C435 1.394(4) . ? C435 C436 1.393(4) . ? P5 F2 1.561(3) . ? P5 F1 1.575(3) . ? P5 F5 1.578(3) . ? P5 F4 1.585(3) . ? P5 F6 1.590(3) . ? P5 F3 1.594(3) . ? C4 Cl2 1.744(4) . ? C4 Cl1 1.761(4) . ? C5 Cl3 1.713(7) . ? C5 Cl4 1.716(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 C1 Pt2 P4 90.64(8) . . ? C1 Pt2 P3 170.41(8) . . ? P4 Pt2 P3 98.58(3) . . ? C1 Pt2 S1 79.20(8) . . ? P4 Pt2 S1 168.96(3) . . ? P3 Pt2 S1 91.80(3) . . ? P1 Pt1 P2 99.23(4) . . ? P1 Pt1 S2 89.54(5) . . ? P2 Pt1 S2 159.39(3) . . ? P1 Pt1 S1 167.80(3) . . ? P2 Pt1 S1 87.44(4) . . ? S2 Pt1 S1 87.57(5) . . ? C136 P1 C126 103.96(13) . . ? C136 P1 C116 104.43(13) . . ? C126 P1 C116 101.33(14) . . ? C136 P1 Pt1 113.97(11) . . ? C126 P1 Pt1 118.45(9) . . ? C116 P1 Pt1 113.02(10) . . ? C216 P2 C226 107.29(13) . . ? C216 P2 C236 103.36(15) . . ? C226 P2 C236 103.29(13) . . ? C216 P2 Pt1 119.51(10) . . ? C226 P2 Pt1 112.10(11) . . ? C236 P2 Pt1 109.77(10) . . ? C326 P3 C336 105.83(13) . . ? C326 P3 C316 103.67(13) . . ? C336 P3 C316 103.67(14) . . ? C326 P3 Pt2 114.00(11) . . ? C336 P3 Pt2 115.36(10) . . ? C316 P3 Pt2 113.10(10) . . ? C416 P4 C426 107.90(13) . . ? C416 P4 C436 103.02(14) . . ? C426 P4 C436 102.47(13) . . ? C416 P4 Pt2 115.12(10) . . ? C426 P4 Pt2 113.46(9) . . ? C436 P4 Pt2 113.63(9) . . ? C2 S1 Pt1 101.28(11) . . ? C2 S1 Pt2 98.95(10) . . ? Pt1 S1 Pt2 97.58(3) . . ? C1 S2 Pt1 107.51(10) . . ? C3 C1 S2 113.4(2) . . ? C3 C1 Pt2 107.12(19) . . ? S2 C1 Pt2 105.40(14) . . ? C3 C2 S1 109.2(2) . . ? O1 C3 C1 123.0(3) . . ? O1 C3 C2 120.3(3) . . ? C1 C3 C2 116.7(2) . . ? C116 C111 C112 120.4(3) . . ? C113 C112 C111 120.6(3) . . ? C112 C113 C114 119.3(3) . . ? C113 C114 C115 120.5(3) . . ? C114 C115 C116 120.8(3) . . ? C115 C116 C111 118.4(3) . . ? C115 C116 P1 120.1(2) . . ? C111 C116 P1 121.4(2) . . ? C122 C121 C126 121.1(3) . . ? C121 C122 C123 119.5(3) . . ? C124 C123 C122 120.0(3) . . ? C123 C124 C125 120.8(3) . . ? C126 C125 C124 119.7(3) . . ? C121 C126 C125 118.9(3) . . ? C121 C126 P1 118.6(2) . . ? C125 C126 P1 122.4(2) . . ? C132 C131 C136 119.9(3) . . ? C133 C132 C131 120.8(3) . . ? C132 C133 C134 119.6(3) . . ? C135 C134 C133 120.4(3) . . ? C134 C135 C136 119.9(3) . . ? C131 C136 C135 119.4(3) . . ? C131 C136 P1 119.7(2) . . ? C135 C136 P1 120.7(2) . . ? C212 C211 C216 119.6(3) . . ? C213 C212 C211 120.7(3) . . ? C212 C213 C214 120.0(3) . . ? C213 C214 C215 119.6(3) . . ? C216 C215 C214 121.0(3) . . ? C215 C216 C211 119.0(3) . . ? C215 C216 P2 118.4(2) . . ? C211 C216 P2 122.5(2) . . ? C222 C221 C226 120.5(3) . . ? C221 C222 C223 119.9(3) . . ? C224 C223 C222 119.8(3) . . ? C223 C224 C225 120.7(3) . . ? C224 C225 C226 119.7(3) . . ? C221 C226 C225 119.4(3) . . ? C221 C226 P2 116.5(2) . . ? C225 C226 P2 124.0(2) . . ? C232 C231 C236 120.4(3) . . ? C233 C232 C231 120.5(3) . . ? C232 C233 C234 119.5(3) . . ? C233 C234 C235 120.6(3) . . ? C234 C235 C236 120.1(3) . . ? C235 C236 C231 118.8(3) . . ? C235 C236 P2 120.3(2) . . ? C231 C236 P2 120.6(2) . . ? C312 C311 C316 120.4(3) . . ? C313 C312 C311 120.4(3) . . ? C312 C313 C314 119.9(3) . . ? C313 C314 C315 120.1(3) . . ? C314 C315 C316 120.9(3) . . ? C315 C316 C311 118.3(3) . . ? C315 C316 P3 119.7(2) . . ? C311 C316 P3 121.9(2) . . ? C326 C321 C322 120.4(3) . . ? C323 C322 C321 120.1(3) . . ? C324 C323 C322 119.7(3) . . ? C323 C324 C325 120.6(3) . . ? C324 C325 C326 120.1(3) . . ? C321 C326 C325 119.1(3) . . ? C321 C326 P3 118.6(2) . . ? C325 C326 P3 122.3(2) . . ? C332 C331 C336 120.1(3) . . ? C333 C332 C331 120.9(3) . . ? C334 C333 C332 119.4(3) . . ? C333 C334 C335 120.4(3) . . ? C334 C335 C336 120.5(3) . . ? C331 C336 C335 118.7(3) . . ? C331 C336 P3 119.9(2) . . ? C335 C336 P3 121.1(2) . . ? C412 C411 C416 120.0(3) . . ? C413 C412 C411 120.4(3) . . ? C414 C413 C412 120.1(3) . . ? C415 C414 C413 120.0(3) . . ? C414 C415 C416 120.5(3) . . ? C411 C416 C415 118.9(3) . . ? C411 C416 P4 119.5(2) . . ? C415 C416 P4 121.6(2) . . ? C422 C421 C426 120.6(3) . . ? C421 C422 C423 119.9(3) . . ? C424 C423 C422 120.2(3) . . ? C423 C424 C425 119.7(3) . . ? C424 C425 C426 121.0(3) . . ? C421 C426 C425 118.7(3) . . ? C421 C426 P4 124.9(2) . . ? C425 C426 P4 116.4(2) . . ? C432 C431 C436 120.3(3) . . ? C431 C432 C433 120.5(3) . . ? C434 C433 C432 119.8(3) . . ? C433 C434 C435 120.1(3) . . ? C436 C435 C434 120.5(3) . . ? C435 C436 C431 118.9(3) . . ? C435 C436 P4 119.8(2) . . ? C431 C436 P4 120.9(2) . . ? F2 P5 F1 92.4(3) . . ? F2 P5 F5 179.3(2) . . ? F1 P5 F5 88.12(18) . . ? F2 P5 F4 90.6(3) . . ? F1 P5 F4 176.5(2) . . ? F5 P5 F4 88.9(2) . . ? F2 P5 F6 91.72(19) . . ? F1 P5 F6 91.20(17) . . ? F5 P5 F6 88.73(16) . . ? F4 P5 F6 90.49(17) . . ? F2 P5 F3 89.31(18) . . ? F1 P5 F3 89.91(16) . . ? F5 P5 F3 90.24(14) . . ? F4 P5 F3 88.35(15) . . ? F6 P5 F3 178.46(18) . . ? Cl2 C4 Cl1 110.8(2) . . ? Cl3 C5 Cl4 114.8(4) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.89 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.245 _refine_diff_density_min -1.539 _refine_diff_density_rms 0.104 data_ujpb2_sq _database_code_depnum_ccdc_archive 'CCDC 844719' #TrackingRef 'complex 4 ujpb2_sq_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C76 H67 N3 O P4 Pt2 S2, 2(C24 H20 B), C1 H2 Cl2' _chemical_formula_sum 'C125 H109 B2 Cl2 N3 O P4 Pt2 S2' _chemical_formula_weight 2339.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 17.8478(5) _cell_length_b 18.5906(5) _cell_length_c 18.8511(5) _cell_angle_alpha 83.448(2) _cell_angle_beta 70.165(2) _cell_angle_gamma 71.444(2) _cell_volume 5577.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 9302 _cell_measurement_theta_min 2 _cell_measurement_theta_max 22 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2360 _exptl_absorpt_coefficient_mu 2.699 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5675 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(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 'Bruker APEXII CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 139903 _diffrn_reflns_av_R_equivalents 0.1078 _diffrn_reflns_av_sigmaI/netI 0.1241 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 29.13 _reflns_number_total 29702 _reflns_number_gt 17297 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEXII v1.0-27 ' _computing_cell_refinement 'APEXII v1.0-27 ' _computing_data_reduction 'APEXII v1.0-27 ' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows and Mercury 3.0' _computing_publication_material 'WinGX v1.64.05 (Farrugia, 2003)' _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. One CH2Cl2 molecule was reasonably well-defined so was successfully refined with restraints on C-Cl bond lengths, albeit with large ellipsoids. There were apparently other undefined solvents in accessible voids in the lattice so these were dealt with using the SQUEEZE procedure of PLATON (P. Van Der Sluis and A. L. Spek, Acta Cryst A46 (1990) 194) Final residual peaks were adjacent to the Pt atoms or the disordered CH2Cl2. ; _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^)+(0.0359P)^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 29702 _refine_ls_number_parameters 1270 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.1059 _refine_ls_R_factor_gt 0.0535 _refine_ls_wR_factor_ref 0.1112 _refine_ls_wR_factor_gt 0.1008 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt -0.181308(14) 0.297462(11) 0.226296(13) 0.02396(6) Uani 1 1 d . . . Pt2 Pt 0.001135(13) 0.165170(11) 0.217509(13) 0.02271(6) Uani 1 1 d . . . S1 S -0.04787(9) 0.29940(7) 0.21945(8) 0.0265(3) Uani 1 1 d . . . S2 S -0.09685(9) 0.18631(7) 0.15435(8) 0.0271(3) Uani 1 1 d . . . P1 P -0.29734(10) 0.26675(8) 0.23004(9) 0.0280(3) Uani 1 1 d . . . P2 P -0.24687(10) 0.41422(8) 0.27959(9) 0.0278(3) Uani 1 1 d . . . P3 P 0.09371(9) 0.17496(8) 0.27381(9) 0.0260(3) Uani 1 1 d . . . P4 P 0.03641(10) 0.03572(8) 0.21384(9) 0.0270(3) Uani 1 1 d . . . O1 O -0.0610(3) 0.5319(2) -0.0576(3) 0.0589(14) Uani 1 1 d . . . N1 N -0.0693(3) 0.3550(3) 0.0212(3) 0.0368(13) Uani 1 1 d . . . N2 N -0.0603(3) 0.4267(3) 0.0151(3) 0.0418(14) Uani 1 1 d . . . H2 H -0.0431 0.4429 0.0470 0.050 Uiso 1 1 calc R . . N3 N -0.1175(4) 0.4470(3) -0.0812(4) 0.070(2) Uani 1 1 d . . . H3A H -0.1313 0.4738 -0.1190 0.084 Uiso 1 1 calc R . . H3B H -0.1287 0.4037 -0.0682 0.084 Uiso 1 1 calc R . . B1 B -0.7970(5) 0.6056(4) 0.2780(4) 0.0355(17) Uani 1 1 d . . . B2 B -0.4122(5) 0.8314(4) 0.1647(4) 0.0388(18) Uani 1 1 d . . . C1 C -0.0460(4) 0.2291(3) 0.0665(3) 0.0362(15) Uani 1 1 d . . . H1A H 0.0119 0.1954 0.0457 0.043 Uiso 1 1 calc R . . H1B H -0.0751 0.2292 0.0302 0.043 Uiso 1 1 calc R . . C2 C -0.0050(4) 0.3276(3) 0.1216(3) 0.0364(15) Uani 1 1 d . . . H2A H -0.0142 0.3831 0.1197 0.044 Uiso 1 1 calc R . . H2B H 0.0560 0.3025 0.1040 0.044 Uiso 1 1 calc R . . C3 C -0.0417(4) 0.3086(3) 0.0690(3) 0.0339(14) Uani 1 1 d . . . C4 C -0.0796(5) 0.4721(4) -0.0440(4) 0.0513(19) Uani 1 1 d . . . C11 C -0.8145(4) 0.5461(3) 0.3478(3) 0.0332(14) Uani 1 1 d . . . C12 C -0.8628(4) 0.4983(4) 0.3512(4) 0.0461(18) Uani 1 1 d . . . H12 H -0.8857 0.5011 0.3119 0.055 Uiso 1 1 calc R . . C13 C -0.8781(5) 0.4481(4) 0.4088(4) 0.056(2) Uani 1 1 d . . . H13 H -0.9129 0.4185 0.4094 0.067 Uiso 1 1 calc R . . C14 C -0.8452(5) 0.4392(4) 0.4650(4) 0.063(2) Uani 1 1 d . . . H14 H -0.8546 0.4024 0.5036 0.075 Uiso 1 1 calc R . . C15 C -0.7970(5) 0.4853(4) 0.4652(4) 0.0530(19) Uani 1 1 d . . . H15 H -0.7741 0.4807 0.5048 0.064 Uiso 1 1 calc R . . C16 C -0.7827(4) 0.5367(4) 0.4089(4) 0.0403(16) Uani 1 1 d . . . H16 H -0.7500 0.5677 0.4105 0.048 Uiso 1 1 calc R . . C21 C -0.8832(4) 0.6539(4) 0.2593(4) 0.0393(16) Uani 1 1 d . . . C22 C -0.8816(5) 0.6938(4) 0.1930(4) 0.067(2) Uani 1 1 d . . . H22 H -0.8292 0.6877 0.1548 0.080 Uiso 1 1 calc R . . C23 C -0.9528(6) 0.7430(5) 0.1785(5) 0.079(3) Uani 1 1 d . . . H23 H -0.9478 0.7697 0.1319 0.094 Uiso 1 1 calc R . . C24 C -1.0290(6) 0.7522(4) 0.2315(5) 0.064(2) Uani 1 1 d . . . H24 H -1.0780 0.7850 0.2224 0.077 Uiso 1 1 calc R . . C25 C -1.0336(4) 0.7137(4) 0.2974(5) 0.053(2) Uani 1 1 d . . . H25 H -1.0864 0.7196 0.3352 0.064 Uiso 1 1 calc R . . C26 C -0.9620(4) 0.6656(4) 0.3107(4) 0.0439(17) Uani 1 1 d . . . H26 H -0.9678 0.6395 0.3576 0.053 Uiso 1 1 calc R . . C31 C -0.7603(4) 0.6686(3) 0.3001(3) 0.0341(14) Uani 1 1 d . . . C32 C -0.6779(4) 0.6526(4) 0.2981(4) 0.0421(17) Uani 1 1 d . . . H32 H -0.6393 0.6052 0.2787 0.051 Uiso 1 1 calc R . . C33 C -0.6501(4) 0.7029(4) 0.3234(4) 0.0423(17) Uani 1 1 d . . . H33 H -0.5931 0.6897 0.3202 0.051 Uiso 1 1 calc R . . C34 C -0.7035(5) 0.7719(4) 0.3532(4) 0.0480(18) Uani 1 1 d . . . H34 H -0.6847 0.8058 0.3721 0.058 Uiso 1 1 calc R . . C35 C -0.7836(5) 0.7900(4) 0.3549(4) 0.0514(19) Uani 1 1 d . . . H35 H -0.8211 0.8381 0.3736 0.062 Uiso 1 1 calc R . . C36 C -0.8118(4) 0.7400(3) 0.3299(4) 0.0373(15) Uani 1 1 d . . . H36 H -0.8689 0.7546 0.3331 0.045 Uiso 1 1 calc R . . C41 C -0.7278(4) 0.5600(4) 0.2011(4) 0.0382(16) Uani 1 1 d . . . C42 C -0.7125(4) 0.4832(4) 0.1890(4) 0.0460(18) Uani 1 1 d . . . H42 H -0.7413 0.4548 0.2275 0.055 Uiso 1 1 calc R . . C43 C -0.6565(5) 0.4467(4) 0.1226(5) 0.062(2) Uani 1 1 d . . . H43 H -0.6486 0.3944 0.1169 0.074 Uiso 1 1 calc R . . C44 C -0.6128(5) 0.4842(5) 0.0660(5) 0.065(2) Uani 1 1 d . . . H44 H -0.5752 0.4589 0.0207 0.078 Uiso 1 1 calc R . . C45 C -0.6243(5) 0.5587(5) 0.0756(4) 0.064(2) Uani 1 1 d . . . H45 H -0.5933 0.5856 0.0372 0.077 Uiso 1 1 calc R . . C46 C -0.6815(4) 0.5963(4) 0.1419(4) 0.053(2) Uani 1 1 d . . . H46 H -0.6889 0.6487 0.1466 0.064 Uiso 1 1 calc R . . C51 C -0.4461(4) 0.8121(4) 0.2555(4) 0.0423(17) Uani 1 1 d . . . C52 C -0.4933(4) 0.8680(4) 0.3115(4) 0.055(2) Uani 1 1 d . . . H52 H -0.5079 0.9197 0.2961 0.066 Uiso 1 1 calc R . . C53 C -0.5199(5) 0.8510(5) 0.3891(5) 0.070(2) Uani 1 1 d . . . H53 H -0.5498 0.8909 0.4246 0.084 Uiso 1 1 calc R . . C54 C -0.5028(5) 0.7775(6) 0.4135(5) 0.068(2) Uani 1 1 d . . . H54 H -0.5202 0.7657 0.4658 0.082 Uiso 1 1 calc R . . C55 C -0.4598(5) 0.7207(5) 0.3609(5) 0.067(2) Uani 1 1 d . . . H55 H -0.4495 0.6693 0.3772 0.080 Uiso 1 1 calc R . . C56 C -0.4306(5) 0.7375(4) 0.2829(4) 0.055(2) Uani 1 1 d . . . H56 H -0.3997 0.6969 0.2483 0.066 Uiso 1 1 calc R . . C61 C -0.4562(4) 0.7979(3) 0.1191(4) 0.0380(16) Uani 1 1 d . . . C62 C -0.4271(5) 0.7961(4) 0.0409(4) 0.0509(19) Uani 1 1 d . . . H62 H -0.3827 0.8167 0.0149 0.061 Uiso 1 1 calc R . . C63 C -0.4602(5) 0.7652(4) -0.0011(5) 0.062(2) Uani 1 1 d . . . H63 H -0.4380 0.7648 -0.0546 0.075 Uiso 1 1 calc R . . C64 C -0.5250(5) 0.7353(4) 0.0349(5) 0.061(2) Uani 1 1 d . . . H64 H -0.5483 0.7148 0.0065 0.073 Uiso 1 1 calc R . . C65 C -0.5547(5) 0.7356(4) 0.1102(5) 0.055(2) Uani 1 1 d . . . H65 H -0.5988 0.7144 0.1358 0.066 Uiso 1 1 calc R . . C66 C -0.5212(4) 0.7669(3) 0.1514(4) 0.0431(17) Uani 1 1 d . . . H66 H -0.5443 0.7669 0.2048 0.052 Uiso 1 1 calc R . . C71 C -0.4281(4) 0.9221(4) 0.1504(4) 0.0415(16) Uani 1 1 d . . . C72 C -0.3992(5) 0.9638(4) 0.1878(5) 0.065(2) Uani 1 1 d . . . H72 H -0.3692 0.9383 0.2210 0.078 Uiso 1 1 calc R . . C73 C -0.4139(6) 1.0421(5) 0.1767(5) 0.079(3) Uani 1 1 d . . . H73 H -0.3942 1.0688 0.2031 0.094 Uiso 1 1 calc R . . C74 C -0.4556(6) 1.0809(4) 0.1292(5) 0.071(3) Uani 1 1 d . . . H74 H -0.4649 1.1341 0.1222 0.086 Uiso 1 1 calc R . . C75 C -0.4843(4) 1.0417(4) 0.0912(4) 0.0533(19) Uani 1 1 d . . . H75 H -0.5130 1.0676 0.0571 0.064 Uiso 1 1 calc R . . C76 C -0.4709(4) 0.9643(4) 0.1033(4) 0.0427(17) Uani 1 1 d . . . H76 H -0.4925 0.9387 0.0777 0.051 Uiso 1 1 calc R . . C81 C -0.3105(4) 0.7837(4) 0.1331(4) 0.0412(16) Uani 1 1 d . . . C82 C -0.2851(5) 0.7056(4) 0.1162(4) 0.0523(19) Uani 1 1 d . . . H82 H -0.3268 0.6818 0.1223 0.063 Uiso 1 1 calc R . . C83 C -0.2024(5) 0.6625(5) 0.0913(4) 0.063(2) Uani 1 1 d . . . H83 H -0.1885 0.6105 0.0798 0.076 Uiso 1 1 calc R . . C84 C -0.1408(5) 0.6936(5) 0.0831(5) 0.079(3) Uani 1 1 d . . . H84 H -0.0840 0.6633 0.0681 0.095 Uiso 1 1 calc R . . C85 C -0.1621(5) 0.7700(5) 0.0970(5) 0.076(3) Uani 1 1 d . . . H85 H -0.1191 0.7925 0.0900 0.092 Uiso 1 1 calc R . . C86 C -0.2460(4) 0.8155(4) 0.1214(4) 0.058(2) Uani 1 1 d . . . H86 H -0.2589 0.8681 0.1301 0.069 Uiso 1 1 calc R . . C111 C -0.2792(4) 0.2376(3) 0.1352(3) 0.0315(14) Uani 1 1 d . . . C112 C -0.2840(5) 0.1695(4) 0.1201(4) 0.053(2) Uani 1 1 d . . . H112 H -0.2973 0.1347 0.1597 0.063 Uiso 1 1 calc R . . C113 C -0.2691(5) 0.1516(5) 0.0456(5) 0.071(3) Uani 1 1 d . . . H113 H -0.2712 0.1037 0.0349 0.085 Uiso 1 1 calc R . . C114 C -0.2516(5) 0.2013(5) -0.0123(4) 0.062(2) Uani 1 1 d . . . H114 H -0.2434 0.1894 -0.0626 0.074 Uiso 1 1 calc R . . C115 C -0.2464(5) 0.2685(5) 0.0045(5) 0.067(2) Uani 1 1 d . . . H115 H -0.2338 0.3036 -0.0351 0.081 Uiso 1 1 calc R . . C116 C -0.2587(5) 0.2869(4) 0.0764(4) 0.055(2) Uani 1 1 d . . . H116 H -0.2531 0.3337 0.0861 0.067 Uiso 1 1 calc R . . C121 C -0.4040(4) 0.3317(4) 0.2571(4) 0.0407(17) Uani 1 1 d . . . C122 C -0.4365(4) 0.3750(4) 0.2032(5) 0.055(2) Uani 1 1 d . . . H122 H -0.4034 0.3731 0.1516 0.066 Uiso 1 1 calc R . . C123 C -0.5197(5) 0.4216(4) 0.2273(7) 0.080(3) Uani 1 1 d . . . H123 H -0.5423 0.4541 0.1921 0.096 Uiso 1 1 calc R . . C124 C -0.5697(6) 0.4206(6) 0.3028(8) 0.103(5) Uani 1 1 d . . . H124 H -0.6269 0.4496 0.3176 0.123 Uiso 1 1 calc R . . C125 C -0.5376(5) 0.3795(6) 0.3538(6) 0.086(3) Uani 1 1 d . . . H125 H -0.5715 0.3807 0.4051 0.104 Uiso 1 1 calc R . . C126 C -0.4538(5) 0.3344(4) 0.3325(5) 0.062(2) Uani 1 1 d . . . H126 H -0.4311 0.3057 0.3694 0.074 Uiso 1 1 calc R . . C131 C -0.3071(4) 0.1858(3) 0.2925(3) 0.0348(15) Uani 1 1 d . . . C132 C -0.3750(5) 0.1582(4) 0.3051(4) 0.062(2) Uani 1 1 d . . . H132 H -0.4151 0.1807 0.2801 0.074 Uiso 1 1 calc R . . C133 C -0.3833(6) 0.0982(5) 0.3541(5) 0.084(3) Uani 1 1 d . . . H133 H -0.4300 0.0802 0.3630 0.101 Uiso 1 1 calc R . . C134 C -0.3262(6) 0.0636(5) 0.3902(6) 0.088(3) Uani 1 1 d . . . H134 H -0.3325 0.0214 0.4227 0.106 Uiso 1 1 calc R . . C135 C -0.2598(5) 0.0902(4) 0.3794(4) 0.062(2) Uani 1 1 d . . . H135 H -0.2206 0.0674 0.4052 0.075 Uiso 1 1 calc R . . C136 C -0.2499(4) 0.1522(3) 0.3294(4) 0.0396(16) Uani 1 1 d . . . H136 H -0.2036 0.1704 0.3213 0.047 Uiso 1 1 calc R . . C211 C -0.3076(4) 0.4728(3) 0.2229(3) 0.0263(13) Uani 1 1 d . . . C212 C -0.2707(4) 0.4708(3) 0.1459(3) 0.0328(14) Uani 1 1 d . . . H212 H -0.2151 0.4391 0.1250 0.039 Uiso 1 1 calc R . . C213 C -0.3122(4) 0.5138(4) 0.0983(4) 0.0438(17) Uani 1 1 d . . . H213 H -0.2861 0.5103 0.0452 0.053 Uiso 1 1 calc R . . C214 C -0.3920(4) 0.5616(4) 0.1284(4) 0.0477(18) Uani 1 1 d . . . H214 H -0.4203 0.5924 0.0959 0.057 Uiso 1 1 calc R . . C215 C -0.4305(4) 0.5649(3) 0.2047(4) 0.0479(19) Uani 1 1 d . . . H215 H -0.4857 0.5977 0.2251 0.057 Uiso 1 1 calc R . . C216 C -0.3892(4) 0.5203(3) 0.2529(4) 0.0401(16) Uani 1 1 d . . . H216 H -0.4163 0.5223 0.3059 0.048 Uiso 1 1 calc R . . C221 C -0.3102(4) 0.4167(3) 0.3777(3) 0.0324(14) Uani 1 1 d . . . C222 C -0.3490(4) 0.4867(4) 0.4156(4) 0.0490(19) Uani 1 1 d . . . H222 H -0.3449 0.5328 0.3895 0.059 Uiso 1 1 calc R . . C223 C -0.3931(5) 0.4866(5) 0.4913(4) 0.063(2) Uani 1 1 d . . . H223 H -0.4196 0.5334 0.5174 0.076 Uiso 1 1 calc R . . C224 C -0.3997(5) 0.4210(5) 0.5298(4) 0.062(2) Uani 1 1 d . . . H224 H -0.4317 0.4226 0.5818 0.074 Uiso 1 1 calc R . . C225 C -0.3603(5) 0.3532(5) 0.4936(4) 0.057(2) Uani 1 1 d . . . H225 H -0.3640 0.3076 0.5210 0.069 Uiso 1 1 calc R . . C226 C -0.3152(4) 0.3498(4) 0.4178(4) 0.0425(17) Uani 1 1 d . . . H226 H -0.2879 0.3021 0.3932 0.051 Uiso 1 1 calc R . . C231 C -0.1739(4) 0.4635(3) 0.2800(4) 0.0346(15) Uani 1 1 d . . . C232 C -0.1359(4) 0.4436(3) 0.3358(4) 0.0433(17) Uani 1 1 d . . . H232 H -0.1504 0.4071 0.3731 0.052 Uiso 1 1 calc R . . C233 C -0.0774(4) 0.4765(4) 0.3371(5) 0.056(2) Uani 1 1 d . . . H233 H -0.0504 0.4621 0.3744 0.068 Uiso 1 1 calc R . . C234 C -0.0585(5) 0.5306(4) 0.2837(5) 0.062(2) Uani 1 1 d . . . H234 H -0.0185 0.5537 0.2849 0.075 Uiso 1 1 calc R . . C235 C -0.0960(5) 0.5521(4) 0.2287(5) 0.074(3) Uani 1 1 d . . . H235 H -0.0821 0.5894 0.1922 0.088 Uiso 1 1 calc R . . C236 C -0.1552(4) 0.5179(4) 0.2273(4) 0.053(2) Uani 1 1 d . . . H236 H -0.1822 0.5324 0.1900 0.064 Uiso 1 1 calc R . . C311 C 0.1443(3) 0.2405(3) 0.2123(3) 0.0286(13) Uani 1 1 d . . . C312 C 0.1882(4) 0.2192(4) 0.1363(4) 0.0397(16) Uani 1 1 d . . . H312 H 0.1954 0.1700 0.1205 0.048 Uiso 1 1 calc R . . C313 C 0.2210(4) 0.2694(4) 0.0846(4) 0.0488(18) Uani 1 1 d . . . H313 H 0.2503 0.2553 0.0333 0.059 Uiso 1 1 calc R . . C314 C 0.2103(4) 0.3403(4) 0.1090(4) 0.055(2) Uani 1 1 d . . . H314 H 0.2333 0.3750 0.0743 0.066 Uiso 1 1 calc R . . C315 C 0.1669(5) 0.3614(4) 0.1824(4) 0.0483(19) Uani 1 1 d . . . H315 H 0.1598 0.4108 0.1976 0.058 Uiso 1 1 calc R . . C316 C 0.1334(4) 0.3122(3) 0.2349(4) 0.0360(15) Uani 1 1 d . . . H316 H 0.1033 0.3276 0.2857 0.043 Uiso 1 1 calc R . . C321 C 0.0399(4) 0.2198(3) 0.3650(3) 0.0269(13) Uani 1 1 d . . . C322 C 0.0860(4) 0.2357(3) 0.4050(3) 0.0326(14) Uani 1 1 d . . . H322 H 0.1452 0.2206 0.3856 0.039 Uiso 1 1 calc R . . C323 C 0.0452(5) 0.2731(3) 0.4723(3) 0.0409(17) Uani 1 1 d . . . H323 H 0.0763 0.2849 0.4990 0.049 Uiso 1 1 calc R . . C324 C -0.0416(5) 0.2941(3) 0.5020(4) 0.0481(18) Uani 1 1 d . . . H324 H -0.0694 0.3204 0.5485 0.058 Uiso 1 1 calc R . . C325 C -0.0875(4) 0.2766(3) 0.4638(4) 0.0413(16) Uani 1 1 d . . . H325 H -0.1465 0.2893 0.4848 0.050 Uiso 1 1 calc R . . C326 C -0.0468(4) 0.2405(3) 0.3949(3) 0.0333(14) Uani 1 1 d . . . H326 H -0.0782 0.2297 0.3678 0.040 Uiso 1 1 calc R . . C331 C 0.1778(4) 0.0966(3) 0.2900(3) 0.0286(13) Uani 1 1 d . . . C332 C 0.1596(4) 0.0479(3) 0.3502(3) 0.0331(14) Uani 1 1 d . . . H332 H 0.1034 0.0553 0.3814 0.040 Uiso 1 1 calc R . . C333 C 0.2218(4) -0.0107(3) 0.3651(4) 0.0427(17) Uani 1 1 d . . . H333 H 0.2081 -0.0435 0.4067 0.051 Uiso 1 1 calc R . . C334 C 0.3029(4) -0.0228(4) 0.3212(4) 0.053(2) Uani 1 1 d . . . H334 H 0.3454 -0.0636 0.3326 0.063 Uiso 1 1 calc R . . C335 C 0.3236(4) 0.0242(4) 0.2603(4) 0.055(2) Uani 1 1 d . . . H335 H 0.3801 0.0157 0.2294 0.065 Uiso 1 1 calc R . . C336 C 0.2606(4) 0.0843(3) 0.2444(4) 0.0409(16) Uani 1 1 d . . . H336 H 0.2743 0.1169 0.2026 0.049 Uiso 1 1 calc R . . C411 C 0.1480(4) -0.0054(3) 0.1711(3) 0.0308(14) Uani 1 1 d . . . C412 C 0.1945(4) -0.0684(4) 0.2007(4) 0.0439(17) Uani 1 1 d . . . H412 H 0.1686 -0.0909 0.2465 0.053 Uiso 1 1 calc R . . C413 C 0.2779(4) -0.0979(4) 0.1634(4) 0.052(2) Uani 1 1 d . . . H413 H 0.3092 -0.1420 0.1831 0.062 Uiso 1 1 calc R . . C414 C 0.3168(4) -0.0662(4) 0.0995(5) 0.057(2) Uani 1 1 d . . . H414 H 0.3751 -0.0869 0.0753 0.068 Uiso 1 1 calc R . . C415 C 0.2713(4) -0.0035(4) 0.0694(4) 0.0509(19) Uani 1 1 d . . . H415 H 0.2983 0.0187 0.0239 0.061 Uiso 1 1 calc R . . C416 C 0.1873(4) 0.0271(3) 0.1046(3) 0.0387(16) Uani 1 1 d . . . H416 H 0.1561 0.0703 0.0835 0.046 Uiso 1 1 calc R . . C421 C 0.0019(4) -0.0082(3) 0.3049(3) 0.0275(13) Uani 1 1 d . . . C422 C -0.0322(4) 0.0349(3) 0.3703(3) 0.0331(14) Uani 1 1 d . . . H422 H -0.0360 0.0873 0.3675 0.040 Uiso 1 1 calc R . . C423 C -0.0605(4) 0.0013(3) 0.4391(4) 0.0414(16) Uani 1 1 d . . . H423 H -0.0827 0.0305 0.4838 0.050 Uiso 1 1 calc R . . C424 C -0.0568(5) -0.0742(4) 0.4438(4) 0.0510(19) Uani 1 1 d . . . H424 H -0.0755 -0.0972 0.4915 0.061 Uiso 1 1 calc R . . C425 C -0.0259(4) -0.1159(4) 0.3790(4) 0.0474(18) Uani 1 1 d . . . H425 H -0.0256 -0.1673 0.3820 0.057 Uiso 1 1 calc R . . C426 C 0.0044(4) -0.0844(3) 0.3103(4) 0.0367(15) Uani 1 1 d . . . H426 H 0.0273 -0.1144 0.2661 0.044 Uiso 1 1 calc R . . C431 C -0.0098(4) -0.0019(3) 0.1601(4) 0.0331(15) Uani 1 1 d . . . C432 C 0.0365(4) -0.0421(3) 0.0942(4) 0.0436(17) Uani 1 1 d . . . H432 H 0.0949 -0.0490 0.0745 0.052 Uiso 1 1 calc R . . C433 C -0.0004(6) -0.0723(4) 0.0566(4) 0.063(2) Uani 1 1 d . . . H433 H 0.0326 -0.1015 0.0123 0.076 Uiso 1 1 calc R . . C434 C -0.0847(6) -0.0602(4) 0.0833(5) 0.071(3) Uani 1 1 d . . . H434 H -0.1105 -0.0776 0.0550 0.085 Uiso 1 1 calc R . . C435 C -0.1330(5) -0.0233(4) 0.1503(5) 0.060(2) Uani 1 1 d . . . H435 H -0.1908 -0.0186 0.1707 0.072 Uiso 1 1 calc R . . C436 C -0.0949(4) 0.0067(3) 0.1872(4) 0.0470(18) Uani 1 1 d . . . H436 H -0.1280 0.0341 0.2325 0.056 Uiso 1 1 calc R . . Cl1 Cl -0.2486(2) 0.8534(2) 0.3474(3) 0.222(2) Uani 1 1 d DU . . Cl2 Cl -0.2592(2) 0.6897(3) 0.4015(3) 0.211(2) Uani 1 1 d DU . . C91 C -0.2722(7) 0.7683(8) 0.3249(6) 0.178(7) Uani 1 1 d DU . . 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 0.02805(14) 0.01722(12) 0.02868(15) -0.00086(9) -0.01319(11) -0.00493(10) Pt2 0.02484(13) 0.01695(11) 0.02473(14) -0.00145(9) -0.00702(11) -0.00467(10) S1 0.0289(8) 0.0182(7) 0.0336(9) -0.0004(6) -0.0123(7) -0.0062(6) S2 0.0322(8) 0.0206(7) 0.0292(9) -0.0020(6) -0.0118(7) -0.0061(6) P1 0.0305(9) 0.0244(8) 0.0310(9) -0.0040(6) -0.0128(8) -0.0065(7) P2 0.0323(9) 0.0219(8) 0.0332(10) -0.0014(6) -0.0171(8) -0.0063(7) P3 0.0269(8) 0.0229(8) 0.0265(9) -0.0021(6) -0.0074(7) -0.0060(7) P4 0.0311(9) 0.0188(7) 0.0286(9) -0.0031(6) -0.0094(8) -0.0032(7) O1 0.084(4) 0.030(3) 0.069(4) 0.022(2) -0.035(3) -0.023(3) N1 0.038(3) 0.026(3) 0.036(3) 0.003(2) -0.004(3) -0.006(2) N2 0.057(4) 0.029(3) 0.037(3) 0.010(2) -0.018(3) -0.010(3) N3 0.107(6) 0.056(4) 0.078(5) 0.036(4) -0.067(5) -0.037(4) B1 0.039(4) 0.038(4) 0.028(4) -0.010(3) -0.010(4) -0.008(4) B2 0.038(5) 0.034(4) 0.044(5) 0.001(3) -0.014(4) -0.008(4) C1 0.045(4) 0.025(3) 0.034(4) -0.004(3) -0.011(3) -0.004(3) C2 0.044(4) 0.033(3) 0.037(4) 0.007(3) -0.017(3) -0.017(3) C3 0.033(4) 0.029(3) 0.031(4) 0.004(3) -0.001(3) -0.009(3) C4 0.052(5) 0.051(5) 0.044(5) 0.003(4) -0.016(4) -0.006(4) C11 0.034(4) 0.035(3) 0.027(4) -0.004(3) -0.010(3) -0.003(3) C12 0.062(5) 0.046(4) 0.043(5) 0.002(3) -0.027(4) -0.025(4) C13 0.081(6) 0.046(4) 0.057(5) 0.021(4) -0.039(5) -0.033(4) C14 0.093(7) 0.054(5) 0.051(5) 0.016(4) -0.031(5) -0.032(5) C15 0.064(5) 0.061(5) 0.041(5) 0.006(4) -0.026(4) -0.021(4) C16 0.036(4) 0.045(4) 0.043(4) -0.004(3) -0.017(3) -0.012(3) C21 0.045(4) 0.040(4) 0.040(4) -0.007(3) -0.024(4) -0.010(3) C22 0.065(6) 0.069(6) 0.042(5) 0.008(4) -0.018(5) 0.010(4) C23 0.092(7) 0.072(6) 0.059(6) 0.008(5) -0.046(6) 0.013(5) C24 0.068(6) 0.047(5) 0.083(7) -0.009(5) -0.049(6) 0.004(4) C25 0.044(5) 0.044(4) 0.080(6) -0.005(4) -0.032(5) -0.011(4) C26 0.040(4) 0.041(4) 0.056(5) -0.008(3) -0.022(4) -0.010(3) C31 0.038(4) 0.037(4) 0.024(4) 0.001(3) -0.011(3) -0.006(3) C32 0.037(4) 0.045(4) 0.042(4) -0.013(3) -0.015(3) -0.002(3) C33 0.052(5) 0.046(4) 0.038(4) 0.004(3) -0.023(4) -0.019(4) C34 0.058(5) 0.043(4) 0.053(5) -0.002(3) -0.019(4) -0.027(4) C35 0.065(5) 0.035(4) 0.057(5) -0.001(3) -0.019(4) -0.018(4) C36 0.041(4) 0.024(3) 0.047(4) 0.003(3) -0.016(3) -0.009(3) C41 0.038(4) 0.052(4) 0.033(4) -0.007(3) -0.017(3) -0.017(3) C42 0.036(4) 0.053(5) 0.050(5) -0.014(3) -0.017(4) -0.008(3) C43 0.048(5) 0.059(5) 0.087(7) -0.035(5) -0.028(5) -0.011(4) C44 0.041(5) 0.092(7) 0.058(6) -0.043(5) -0.010(4) -0.008(5) C45 0.050(5) 0.103(7) 0.039(5) -0.014(4) -0.010(4) -0.022(5) C46 0.051(5) 0.061(5) 0.049(5) -0.012(4) -0.012(4) -0.019(4) C51 0.032(4) 0.048(4) 0.049(5) 0.003(3) -0.016(4) -0.014(3) C52 0.039(4) 0.060(5) 0.059(6) 0.003(4) -0.017(4) -0.003(4) C53 0.059(6) 0.085(7) 0.046(6) -0.003(5) -0.007(5) -0.003(5) C54 0.065(6) 0.101(7) 0.047(6) 0.001(5) -0.011(5) -0.044(6) C55 0.085(7) 0.067(6) 0.066(6) 0.027(5) -0.032(5) -0.046(5) C56 0.066(5) 0.049(5) 0.054(5) 0.008(4) -0.019(4) -0.028(4) C61 0.031(4) 0.038(4) 0.044(4) 0.007(3) -0.014(3) -0.008(3) C62 0.055(5) 0.043(4) 0.050(5) -0.006(3) -0.017(4) -0.006(4) C63 0.058(5) 0.064(5) 0.058(6) -0.020(4) -0.028(5) 0.009(4) C64 0.068(6) 0.034(4) 0.092(7) -0.012(4) -0.046(6) -0.005(4) C65 0.053(5) 0.032(4) 0.089(7) -0.010(4) -0.034(5) -0.008(3) C66 0.043(4) 0.031(4) 0.054(5) 0.001(3) -0.022(4) -0.002(3) C71 0.043(4) 0.037(4) 0.044(4) -0.007(3) -0.014(4) -0.009(3) C72 0.071(6) 0.046(5) 0.096(7) 0.005(4) -0.047(5) -0.020(4) C73 0.108(8) 0.072(6) 0.086(7) -0.003(5) -0.054(6) -0.042(6) C74 0.100(7) 0.038(5) 0.083(7) 0.001(4) -0.035(6) -0.025(5) C75 0.056(5) 0.047(4) 0.052(5) 0.013(4) -0.012(4) -0.019(4) C76 0.043(4) 0.045(4) 0.039(4) 0.000(3) -0.011(4) -0.014(3) C81 0.033(4) 0.056(5) 0.038(4) 0.009(3) -0.015(3) -0.017(3) C82 0.047(5) 0.047(5) 0.053(5) 0.013(4) -0.015(4) -0.008(4) C83 0.046(5) 0.062(5) 0.058(6) 0.010(4) -0.007(4) 0.002(4) C84 0.047(5) 0.071(6) 0.085(7) 0.040(5) -0.010(5) 0.001(5) C85 0.043(5) 0.087(7) 0.090(7) 0.036(5) -0.014(5) -0.027(5) C86 0.032(4) 0.058(5) 0.072(6) 0.015(4) -0.008(4) -0.013(4) C111 0.033(4) 0.033(3) 0.032(4) -0.005(3) -0.017(3) -0.007(3) C112 0.070(5) 0.053(5) 0.045(5) -0.012(3) -0.020(4) -0.024(4) C113 0.088(7) 0.069(6) 0.066(6) -0.038(5) -0.027(5) -0.021(5) C114 0.059(5) 0.085(6) 0.035(5) -0.017(4) -0.010(4) -0.013(5) C115 0.077(6) 0.090(7) 0.048(5) 0.012(4) -0.029(5) -0.039(5) C116 0.082(6) 0.058(5) 0.044(5) 0.006(4) -0.037(5) -0.031(4) C121 0.031(4) 0.042(4) 0.057(5) -0.021(3) -0.021(4) -0.007(3) C122 0.046(5) 0.039(4) 0.092(7) -0.012(4) -0.039(5) -0.007(4) C123 0.052(6) 0.043(5) 0.167(11) -0.022(6) -0.078(7) 0.009(4) C124 0.045(6) 0.094(8) 0.168(13) -0.081(8) -0.043(7) 0.019(5) C125 0.040(5) 0.120(9) 0.090(8) -0.074(7) -0.012(5) 0.004(5) C126 0.045(5) 0.081(6) 0.060(6) -0.040(4) -0.016(4) -0.008(4) C131 0.038(4) 0.032(3) 0.033(4) 0.001(3) -0.009(3) -0.012(3) C132 0.053(5) 0.079(6) 0.064(6) 0.006(4) -0.012(4) -0.042(5) C133 0.088(7) 0.096(8) 0.087(8) 0.031(6) -0.017(6) -0.075(7) C134 0.101(8) 0.082(7) 0.087(8) 0.014(6) -0.014(7) -0.058(7) C135 0.074(6) 0.047(5) 0.053(5) 0.014(4) -0.017(5) -0.010(4) C136 0.047(4) 0.038(4) 0.034(4) 0.002(3) -0.013(3) -0.014(3) C211 0.038(4) 0.015(3) 0.033(4) 0.001(2) -0.024(3) -0.003(2) C212 0.039(4) 0.024(3) 0.037(4) -0.001(3) -0.018(3) -0.004(3) C213 0.050(4) 0.041(4) 0.039(4) 0.000(3) -0.023(4) -0.005(3) C214 0.056(5) 0.042(4) 0.049(5) 0.000(3) -0.037(4) 0.002(4) C215 0.044(4) 0.026(3) 0.073(6) -0.009(3) -0.034(4) 0.010(3) C216 0.034(4) 0.033(4) 0.051(5) -0.010(3) -0.018(3) 0.003(3) C221 0.032(3) 0.037(4) 0.030(4) -0.009(3) -0.015(3) -0.004(3) C222 0.065(5) 0.035(4) 0.051(5) -0.013(3) -0.030(4) -0.004(4) C223 0.070(6) 0.074(6) 0.043(5) -0.031(4) -0.023(5) -0.002(5) C224 0.053(5) 0.094(7) 0.028(5) -0.015(4) -0.001(4) -0.016(5) C225 0.067(6) 0.077(6) 0.037(5) 0.012(4) -0.019(4) -0.034(5) C226 0.052(4) 0.043(4) 0.040(4) 0.000(3) -0.021(4) -0.016(3) C231 0.034(4) 0.024(3) 0.053(5) -0.004(3) -0.019(3) -0.011(3) C232 0.043(4) 0.027(3) 0.065(5) -0.006(3) -0.030(4) -0.001(3) C233 0.052(5) 0.040(4) 0.089(7) -0.019(4) -0.042(5) -0.002(4) C234 0.057(5) 0.045(5) 0.106(7) -0.012(5) -0.047(5) -0.017(4) C235 0.082(6) 0.063(6) 0.107(8) 0.027(5) -0.057(6) -0.046(5) C236 0.062(5) 0.041(4) 0.076(6) 0.017(4) -0.038(5) -0.029(4) C311 0.021(3) 0.035(3) 0.028(4) 0.005(3) -0.006(3) -0.011(3) C312 0.041(4) 0.038(4) 0.032(4) -0.003(3) -0.007(3) -0.006(3) C313 0.038(4) 0.063(5) 0.035(4) 0.010(3) -0.002(3) -0.016(4) C314 0.049(5) 0.066(5) 0.060(6) 0.032(4) -0.021(4) -0.035(4) C315 0.067(5) 0.044(4) 0.048(5) 0.016(3) -0.025(4) -0.033(4) C316 0.045(4) 0.033(3) 0.038(4) 0.003(3) -0.014(3) -0.022(3) C321 0.033(3) 0.018(3) 0.025(3) -0.001(2) -0.007(3) -0.005(3) C322 0.037(4) 0.027(3) 0.033(4) 0.001(3) -0.011(3) -0.008(3) C323 0.069(5) 0.036(4) 0.026(4) 0.004(3) -0.020(4) -0.023(4) C324 0.074(6) 0.032(4) 0.031(4) -0.007(3) -0.010(4) -0.011(4) C325 0.047(4) 0.036(4) 0.035(4) -0.002(3) -0.008(3) -0.009(3) C326 0.038(4) 0.023(3) 0.035(4) 0.000(3) -0.013(3) -0.004(3) C331 0.028(3) 0.023(3) 0.033(4) -0.008(2) -0.006(3) -0.007(3) C332 0.030(3) 0.033(3) 0.038(4) -0.003(3) -0.009(3) -0.012(3) C333 0.039(4) 0.036(4) 0.044(4) 0.007(3) -0.015(4) 0.000(3) C334 0.033(4) 0.031(4) 0.082(6) 0.007(4) -0.018(4) 0.003(3) C335 0.032(4) 0.043(4) 0.067(6) 0.003(4) -0.005(4) 0.004(3) C336 0.037(4) 0.034(4) 0.045(4) 0.000(3) -0.006(3) -0.009(3) C411 0.027(3) 0.020(3) 0.039(4) -0.014(3) -0.007(3) 0.003(3) C412 0.043(4) 0.046(4) 0.042(4) -0.012(3) -0.014(4) -0.007(4) C413 0.038(4) 0.048(5) 0.057(5) -0.020(4) -0.015(4) 0.009(4) C414 0.024(4) 0.063(5) 0.072(6) -0.038(4) 0.000(4) -0.002(4) C415 0.043(4) 0.053(5) 0.048(5) -0.026(4) 0.002(4) -0.014(4) C416 0.046(4) 0.033(4) 0.029(4) -0.010(3) 0.000(3) -0.012(3) C421 0.032(3) 0.021(3) 0.026(3) -0.001(2) -0.008(3) -0.006(3) C422 0.038(4) 0.029(3) 0.030(4) 0.001(3) -0.008(3) -0.012(3) C423 0.054(4) 0.039(4) 0.027(4) -0.005(3) -0.009(3) -0.012(3) C424 0.071(5) 0.049(4) 0.038(4) 0.013(3) -0.018(4) -0.029(4) C425 0.059(5) 0.032(4) 0.050(5) 0.004(3) -0.015(4) -0.015(4) C426 0.048(4) 0.023(3) 0.036(4) -0.005(3) -0.014(3) -0.004(3) C431 0.047(4) 0.018(3) 0.039(4) 0.001(3) -0.024(3) -0.004(3) C432 0.059(5) 0.032(4) 0.045(5) -0.002(3) -0.021(4) -0.014(3) C433 0.098(7) 0.057(5) 0.051(5) -0.015(4) -0.034(5) -0.028(5) C434 0.111(8) 0.046(5) 0.090(7) 0.003(5) -0.073(7) -0.026(5) C435 0.069(6) 0.039(4) 0.095(7) 0.010(4) -0.050(5) -0.027(4) C436 0.054(5) 0.032(4) 0.063(5) -0.002(3) -0.031(4) -0.010(3) Cl1 0.113(3) 0.136(3) 0.349(7) -0.062(4) 0.001(4) -0.009(3) Cl2 0.108(3) 0.319(6) 0.187(5) 0.073(4) -0.064(3) -0.046(4) C91 0.151(11) 0.39(2) 0.101(10) 0.108(12) -0.084(9) -0.211(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.2745(15) . ? Pt1 P1 2.2942(14) . ? Pt1 S1 2.3525(14) . ? Pt1 S2 2.3772(14) . ? Pt2 P4 2.2884(14) . ? Pt2 P3 2.3053(15) . ? Pt2 S2 2.3451(14) . ? Pt2 S1 2.3672(13) . ? S1 C2 1.827(6) . ? S2 C1 1.827(6) . ? P1 C131 1.817(6) . ? P1 C111 1.820(6) . ? P1 C121 1.833(6) . ? P2 C221 1.807(6) . ? P2 C211 1.809(5) . ? P2 C231 1.816(5) . ? P3 C321 1.809(6) . ? P3 C331 1.813(6) . ? P3 C311 1.819(5) . ? P4 C421 1.809(6) . ? P4 C411 1.812(6) . ? P4 C431 1.814(6) . ? O1 C4 1.236(8) . ? N1 C3 1.287(7) . ? N1 N2 1.379(6) . ? N2 C4 1.389(8) . ? N3 C4 1.328(8) . ? B1 C11 1.631(9) . ? B1 C21 1.648(9) . ? B1 C41 1.656(9) . ? B1 C31 1.660(8) . ? B2 C61 1.624(9) . ? B2 C71 1.625(9) . ? B2 C51 1.648(10) . ? B2 C81 1.672(10) . ? C1 C3 1.511(7) . ? C2 C3 1.484(8) . ? C11 C12 1.406(8) . ? C11 C16 1.419(8) . ? C12 C13 1.361(9) . ? C13 C14 1.347(9) . ? C14 C15 1.395(9) . ? C15 C16 1.359(9) . ? C21 C26 1.375(9) . ? C21 C22 1.375(9) . ? C22 C23 1.402(10) . ? C23 C24 1.359(11) . ? C24 C25 1.352(10) . ? C25 C26 1.391(9) . ? C31 C32 1.393(8) . ? C31 C36 1.402(8) . ? C32 C33 1.381(8) . ? C33 C34 1.376(9) . ? C34 C35 1.350(9) . ? C35 C36 1.378(8) . ? C41 C46 1.394(9) . ? C41 C42 1.396(8) . ? C42 C43 1.393(9) . ? C43 C44 1.358(11) . ? C44 C45 1.359(10) . ? C45 C46 1.404(9) . ? C51 C56 1.400(9) . ? C51 C52 1.412(9) . ? C52 C53 1.409(10) . ? C53 C54 1.363(11) . ? C54 C55 1.375(11) . ? C55 C56 1.418(10) . ? C61 C66 1.384(8) . ? C61 C62 1.387(9) . ? C62 C63 1.394(9) . ? C63 C64 1.378(10) . ? C64 C65 1.338(10) . ? C65 C66 1.391(8) . ? C71 C76 1.380(9) . ? C71 C72 1.412(8) . ? C72 C73 1.399(10) . ? C73 C74 1.355(11) . ? C74 C75 1.384(9) . ? C75 C76 1.388(8) . ? C81 C86 1.399(8) . ? C81 C82 1.414(9) . ? C82 C83 1.380(9) . ? C83 C84 1.354(10) . ? C84 C85 1.381(11) . ? C85 C86 1.410(10) . ? C111 C112 1.362(8) . ? C111 C116 1.381(9) . ? C112 C113 1.397(9) . ? C113 C114 1.364(11) . ? C114 C115 1.362(10) . ? C115 C116 1.364(9) . ? C121 C122 1.389(9) . ? C121 C126 1.393(10) . ? C122 C123 1.406(10) . ? C123 C124 1.402(13) . ? C124 C125 1.328(13) . ? C125 C126 1.404(10) . ? C131 C136 1.375(8) . ? C131 C132 1.401(8) . ? C132 C133 1.377(10) . ? C133 C134 1.367(12) . ? C134 C135 1.370(10) . ? C135 C136 1.419(9) . ? C211 C212 1.374(8) . ? C211 C216 1.399(8) . ? C212 C213 1.381(8) . ? C213 C214 1.379(9) . ? C214 C215 1.367(9) . ? C215 C216 1.398(8) . ? C221 C226 1.392(8) . ? C221 C222 1.409(8) . ? C222 C223 1.377(10) . ? C223 C224 1.363(10) . ? C224 C225 1.363(10) . ? C225 C226 1.379(9) . ? C231 C236 1.374(8) . ? C231 C232 1.392(8) . ? C232 C233 1.377(8) . ? C233 C234 1.376(10) . ? C234 C235 1.375(10) . ? C235 C236 1.404(8) . ? C311 C316 1.381(7) . ? C311 C312 1.412(8) . ? C312 C313 1.384(8) . ? C313 C314 1.380(9) . ? C314 C315 1.368(10) . ? C315 C316 1.383(8) . ? C321 C326 1.392(8) . ? C321 C322 1.400(7) . ? C322 C323 1.370(8) . ? C323 C324 1.394(9) . ? C324 C325 1.385(8) . ? C325 C326 1.383(8) . ? C331 C332 1.383(8) . ? C331 C336 1.394(8) . ? C332 C333 1.366(8) . ? C333 C334 1.362(9) . ? C334 C335 1.380(9) . ? C335 C336 1.398(9) . ? C411 C412 1.385(8) . ? C411 C416 1.389(8) . ? C412 C413 1.367(9) . ? C413 C414 1.345(10) . ? C414 C415 1.378(10) . ? C415 C416 1.371(9) . ? C421 C422 1.393(7) . ? C421 C426 1.395(7) . ? C422 C423 1.377(8) . ? C423 C424 1.378(8) . ? C424 C425 1.372(9) . ? C425 C426 1.367(8) . ? C431 C432 1.381(8) . ? C431 C436 1.390(9) . ? C432 C433 1.379(8) . ? C433 C434 1.365(11) . ? C434 C435 1.376(11) . ? C435 C436 1.380(8) . ? Cl1 C91 1.885(11) . ? Cl2 C91 1.950(10) . ? 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 P2 Pt1 P1 98.20(5) . . ? P2 Pt1 S1 93.98(5) . . ? P1 Pt1 S1 167.12(5) . . ? P2 Pt1 S2 169.79(5) . . ? P1 Pt1 S2 88.83(5) . . ? S1 Pt1 S2 79.65(5) . . ? P4 Pt2 P3 98.78(5) . . ? P4 Pt2 S2 94.66(5) . . ? P3 Pt2 S2 166.22(5) . . ? P4 Pt2 S1 174.29(5) . . ? P3 Pt2 S1 86.67(5) . . ? S2 Pt2 S1 80.01(5) . . ? C2 S1 Pt1 102.69(19) . . ? C2 S1 Pt2 104.3(2) . . ? Pt1 S1 Pt2 90.88(4) . . ? C1 S2 Pt2 100.8(2) . . ? C1 S2 Pt1 100.08(18) . . ? Pt2 S2 Pt1 90.81(5) . . ? C131 P1 C111 107.6(3) . . ? C131 P1 C121 103.1(3) . . ? C111 P1 C121 103.8(3) . . ? C131 P1 Pt1 109.7(2) . . ? C111 P1 Pt1 106.53(19) . . ? C121 P1 Pt1 124.98(18) . . ? C221 P2 C211 110.7(3) . . ? C221 P2 C231 102.6(3) . . ? C211 P2 C231 105.5(3) . . ? C221 P2 Pt1 116.4(2) . . ? C211 P2 Pt1 108.67(18) . . ? C231 P2 Pt1 112.5(2) . . ? C321 P3 C331 103.6(3) . . ? C321 P3 C311 106.7(3) . . ? C331 P3 C311 105.4(3) . . ? C321 P3 Pt2 111.48(19) . . ? C331 P3 Pt2 125.03(17) . . ? C311 P3 Pt2 103.39(19) . . ? C421 P4 C411 109.6(3) . . ? C421 P4 C431 100.9(3) . . ? C411 P4 C431 104.9(3) . . ? C421 P4 Pt2 113.98(18) . . ? C411 P4 Pt2 110.87(18) . . ? C431 P4 Pt2 115.87(19) . . ? C3 N1 N2 118.0(5) . . ? N1 N2 C4 116.9(5) . . ? C11 B1 C21 111.6(5) . . ? C11 B1 C41 110.4(5) . . ? C21 B1 C41 109.0(5) . . ? C11 B1 C31 110.0(5) . . ? C21 B1 C31 106.8(5) . . ? C41 B1 C31 108.8(5) . . ? C61 B2 C71 111.1(6) . . ? C61 B2 C51 110.4(5) . . ? C71 B2 C51 110.9(5) . . ? C61 B2 C81 105.8(5) . . ? C71 B2 C81 111.4(5) . . ? C51 B2 C81 107.1(5) . . ? C3 C1 S2 118.3(4) . . ? C3 C2 S1 114.3(4) . . ? N1 C3 C2 124.9(5) . . ? N1 C3 C1 114.5(5) . . ? C2 C3 C1 120.6(5) . . ? O1 C4 N3 125.2(7) . . ? O1 C4 N2 118.4(6) . . ? N3 C4 N2 116.4(6) . . ? C12 C11 C16 114.1(6) . . ? C12 C11 B1 121.5(5) . . ? C16 C11 B1 124.4(5) . . ? C13 C12 C11 122.5(6) . . ? C14 C13 C12 121.9(7) . . ? C13 C14 C15 118.5(7) . . ? C16 C15 C14 120.2(7) . . ? C15 C16 C11 122.8(6) . . ? C26 C21 C22 113.7(7) . . ? C26 C21 B1 123.9(6) . . ? C22 C21 B1 121.9(6) . . ? C21 C22 C23 123.9(8) . . ? C24 C23 C22 119.6(8) . . ? C25 C24 C23 118.5(8) . . ? C24 C25 C26 120.8(8) . . ? C21 C26 C25 123.4(7) . . ? C32 C31 C36 113.9(6) . . ? C32 C31 B1 123.2(5) . . ? C36 C31 B1 122.6(5) . . ? C33 C32 C31 122.6(6) . . ? C34 C33 C32 121.2(6) . . ? C35 C34 C33 117.9(6) . . ? C34 C35 C36 121.2(7) . . ? C35 C36 C31 123.1(6) . . ? C46 C41 C42 114.4(6) . . ? C46 C41 B1 122.2(6) . . ? C42 C41 B1 123.4(6) . . ? C43 C42 C41 122.5(7) . . ? C44 C43 C42 121.4(7) . . ? C43 C44 C45 118.4(7) . . ? C44 C45 C46 120.6(8) . . ? C41 C46 C45 122.7(7) . . ? C56 C51 C52 114.5(7) . . ? C56 C51 B2 121.7(6) . . ? C52 C51 B2 123.8(6) . . ? C53 C52 C51 123.2(7) . . ? C54 C53 C52 120.3(8) . . ? C53 C54 C55 118.7(8) . . ? C54 C55 C56 121.3(8) . . ? C51 C56 C55 121.8(7) . . ? C66 C61 C62 114.0(6) . . ? C66 C61 B2 125.7(6) . . ? C62 C61 B2 120.3(6) . . ? C61 C62 C63 122.8(7) . . ? C64 C63 C62 120.1(8) . . ? C65 C64 C63 119.1(7) . . ? C64 C65 C66 120.1(7) . . ? C61 C66 C65 123.9(7) . . ? C76 C71 C72 115.0(6) . . ? C76 C71 B2 124.2(6) . . ? C72 C71 B2 120.8(6) . . ? C73 C72 C71 121.0(7) . . ? C74 C73 C72 121.7(7) . . ? C73 C74 C75 118.9(7) . . ? C74 C75 C76 119.3(7) . . ? C71 C76 C75 124.1(6) . . ? C86 C81 C82 115.6(6) . . ? C86 C81 B2 124.5(6) . . ? C82 C81 B2 119.9(5) . . ? C83 C82 C81 122.9(7) . . ? C84 C83 C82 120.7(8) . . ? C83 C84 C85 118.8(8) . . ? C84 C85 C86 121.6(8) . . ? C81 C86 C85 120.4(7) . . ? C112 C111 C116 119.3(6) . . ? C112 C111 P1 122.9(5) . . ? C116 C111 P1 117.7(5) . . ? C111 C112 C113 119.2(7) . . ? C114 C113 C112 121.6(7) . . ? C115 C114 C113 117.8(7) . . ? C114 C115 C116 122.0(8) . . ? C115 C116 C111 120.0(7) . . ? C122 C121 C126 120.2(7) . . ? C122 C121 P1 120.9(6) . . ? C126 C121 P1 118.8(6) . . ? C121 C122 C123 118.1(8) . . ? C124 C123 C122 120.6(9) . . ? C125 C124 C123 120.5(9) . . ? C124 C125 C126 120.5(10) . . ? C121 C126 C125 120.0(8) . . ? C136 C131 C132 119.1(6) . . ? C136 C131 P1 121.1(5) . . ? C132 C131 P1 119.8(5) . . ? C133 C132 C131 119.5(8) . . ? C134 C133 C132 121.9(8) . . ? C133 C134 C135 119.6(8) . . ? C134 C135 C136 119.7(8) . . ? C131 C136 C135 120.3(6) . . ? C212 C211 C216 118.5(6) . . ? C212 C211 P2 117.7(5) . . ? C216 C211 P2 123.8(5) . . ? C211 C212 C213 121.7(6) . . ? C214 C213 C212 119.5(7) . . ? C215 C214 C213 120.3(6) . . ? C214 C215 C216 120.3(7) . . ? C215 C216 C211 119.7(7) . . ? C226 C221 C222 119.5(6) . . ? C226 C221 P2 120.7(5) . . ? C222 C221 P2 119.5(5) . . ? C223 C222 C221 118.4(7) . . ? C224 C223 C222 121.7(7) . . ? C225 C224 C223 119.8(8) . . ? C224 C225 C226 121.1(7) . . ? C225 C226 C221 119.4(6) . . ? C236 C231 C232 120.1(6) . . ? C236 C231 P2 122.2(5) . . ? C232 C231 P2 117.7(5) . . ? C233 C232 C231 120.4(7) . . ? C234 C233 C232 119.2(7) . . ? C235 C234 C233 121.6(7) . . ? C234 C235 C236 119.1(7) . . ? C231 C236 C235 119.6(7) . . ? C316 C311 C312 119.6(5) . . ? C316 C311 P3 122.6(5) . . ? C312 C311 P3 117.5(4) . . ? C313 C312 C311 120.5(6) . . ? C314 C313 C312 118.6(7) . . ? C315 C314 C313 121.0(6) . . ? C314 C315 C316 121.3(6) . . ? C311 C316 C315 119.0(6) . . ? C326 C321 C322 119.7(5) . . ? C326 C321 P3 120.8(4) . . ? C322 C321 P3 119.4(4) . . ? C323 C322 C321 119.6(6) . . ? C322 C323 C324 120.6(6) . . ? C325 C324 C323 120.1(6) . . ? C326 C325 C324 119.6(6) . . ? C325 C326 C321 120.3(6) . . ? C332 C331 C336 118.7(6) . . ? C332 C331 P3 119.1(5) . . ? C336 C331 P3 122.2(5) . . ? C333 C332 C331 120.7(6) . . ? C334 C333 C332 121.1(6) . . ? C333 C334 C335 120.1(7) . . ? C334 C335 C336 119.4(7) . . ? C331 C336 C335 120.1(6) . . ? C412 C411 C416 119.4(6) . . ? C412 C411 P4 122.9(5) . . ? C416 C411 P4 117.7(5) . . ? C413 C412 C411 119.3(7) . . ? C414 C413 C412 121.8(7) . . ? C413 C414 C415 119.4(7) . . ? C416 C415 C414 120.5(7) . . ? C415 C416 C411 119.5(7) . . ? C422 C421 C426 119.0(5) . . ? C422 C421 P4 120.2(4) . . ? C426 C421 P4 120.6(4) . . ? C423 C422 C421 119.7(5) . . ? C422 C423 C424 120.8(6) . . ? C425 C424 C423 119.5(6) . . ? C426 C425 C424 120.9(6) . . ? C425 C426 C421 120.1(6) . . ? C432 C431 C436 117.6(6) . . ? C432 C431 P4 122.8(5) . . ? C436 C431 P4 119.5(5) . . ? C433 C432 C431 121.1(7) . . ? C434 C433 C432 119.5(7) . . ? C433 C434 C435 121.4(7) . . ? C434 C435 C436 118.1(8) . . ? C435 C436 C431 122.0(7) . . ? Cl1 C91 Cl2 110.0(5) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.744 _refine_diff_density_min -1.433 _refine_diff_density_rms 0.150 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.000 0.500 487 231 ' ' 2 0.207 0.825 0.522 20 5 ' ' 3 0.793 0.175 0.478 20 4 ' ' _platon_squeeze_details ; ; # Attachment 'xwhco.cif' data_whco _database_code_depnum_ccdc_archive 'CCDC 844720' #TrackingRef 'xwhco.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C75 H64 O P4 Pt2 S2, 2(C24 H20 B), 0.6C H2 Cl2' _chemical_formula_sum 'C124 H104 B2 Cl2 O P4 Pt2 S2' _chemical_formula_weight 2280.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 14.1462(3) _cell_length_b 14.8139(3) _cell_length_c 26.7666(4) _cell_angle_alpha 79.154(1) _cell_angle_beta 88.571(1) _cell_angle_gamma 76.680(1) _cell_volume 5359.82(18) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2296 _exptl_absorpt_coefficient_mu 2.806 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.33 _exptl_absorpt_correction_T_max 0.64 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44917 _diffrn_reflns_av_R_equivalents 0.2199 _diffrn_reflns_av_sigmaI/netI 0.3308 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 0.77 _diffrn_reflns_theta_max 25.24 _reflns_number_total 18935 _reflns_number_gt 7977 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1364P)^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 18935 _refine_ls_number_parameters 590 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2402 _refine_ls_R_factor_gt 0.1169 _refine_ls_wR_factor_ref 0.3296 _refine_ls_wR_factor_gt 0.2697 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 0.984 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.001 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 0.73274(6) 0.61660(6) 0.28537(3) 0.0229(3) Uani 1 1 d . . . Pt2 Pt 0.76921(6) 0.44368(7) 0.21804(3) 0.0239(3) Uani 1 1 d . . . P1 P 0.7656(4) 0.5902(4) 0.3707(2) 0.0249(14) Uani 1 1 d . . . P2 P 0.7454(4) 0.7692(4) 0.2635(2) 0.0254(14) Uani 1 1 d . . . P3 P 0.8418(4) 0.2882(4) 0.2427(2) 0.0242(14) Uani 1 1 d . . . P4 P 0.7984(4) 0.4621(5) 0.1328(2) 0.0273(15) Uani 1 1 d . . . S1 S 0.6918(4) 0.6076(4) 0.20255(19) 0.0254(13) Uani 1 1 d . . . S2 S 0.7175(4) 0.4604(4) 0.2997(2) 0.0274(14) Uani 1 1 d . . . C1 C 0.5644(15) 0.6043(15) 0.2104(8) 0.029(6) Uiso 1 1 d . . . H1A H 0.5321 0.6564 0.2277 0.034 Uiso 1 1 calc R . . H1B H 0.5336 0.6161 0.1763 0.034 Uiso 1 1 calc R . . C2 C 0.5462(19) 0.5130(19) 0.2403(10) 0.044(7) Uiso 1 1 d . . . C3 C 0.5860(16) 0.4713(17) 0.2936(8) 0.032(6) Uiso 1 1 d . . . H3A H 0.5721 0.4080 0.3040 0.039 Uiso 1 1 calc R . . H3B H 0.5519 0.5116 0.3172 0.039 Uiso 1 1 calc R . . O1 O 0.4965(14) 0.4683(14) 0.2219(7) 0.059(5) Uiso 1 1 d . . . C111 C 0.7858(16) 0.6756(16) 0.4048(8) 0.028(5) Uiso 1 1 d . . . C112 C 0.7208(17) 0.7093(16) 0.4405(8) 0.034(6) Uiso 1 1 d . . . H112 H 0.6599 0.6922 0.4434 0.041 Uiso 1 1 calc R . . C113 C 0.7416(16) 0.7680(16) 0.4729(8) 0.030(6) Uiso 1 1 d . . . H113 H 0.6993 0.7872 0.4990 0.035 Uiso 1 1 calc R . . C114 C 0.8274(18) 0.7947(18) 0.4636(9) 0.043(7) Uiso 1 1 d . . . H114 H 0.8425 0.8367 0.4833 0.052 Uiso 1 1 calc R . . C115 C 0.8927(16) 0.7664(15) 0.4288(8) 0.025(5) Uiso 1 1 d . . . H115 H 0.9519 0.7866 0.4240 0.030 Uiso 1 1 calc R . . C116 C 0.8673(15) 0.7057(15) 0.4003(8) 0.024(5) Uiso 1 1 d . . . H116 H 0.9121 0.6841 0.3757 0.028 Uiso 1 1 calc R . . C121 C 0.8745(17) 0.4976(17) 0.3871(9) 0.033(6) Uiso 1 1 d . . . C122 C 0.9358(14) 0.4623(14) 0.3511(7) 0.017(5) Uiso 1 1 d . . . H122 H 0.9185 0.4853 0.3162 0.020 Uiso 1 1 calc R . . C123 C 1.0212(17) 0.3953(17) 0.3632(9) 0.036(6) Uiso 1 1 d . . . H123 H 1.0623 0.3722 0.3376 0.043 Uiso 1 1 calc R . . C124 C 1.0455(18) 0.3619(17) 0.4163(9) 0.036(6) Uiso 1 1 d . . . H124 H 1.1026 0.3143 0.4268 0.043 Uiso 1 1 calc R . . C125 C 0.9866(17) 0.3990(16) 0.4503(9) 0.036(6) Uiso 1 1 d . . . H125 H 1.0044 0.3777 0.4853 0.043 Uiso 1 1 calc R . . C126 C 0.9018(18) 0.4661(17) 0.4382(9) 0.038(6) Uiso 1 1 d . . . H126 H 0.8625 0.4905 0.4640 0.045 Uiso 1 1 calc R . . C131 C 0.6665(15) 0.5389(15) 0.3973(8) 0.023(5) Uiso 1 1 d . . . C132 C 0.6730(18) 0.4463(17) 0.4186(9) 0.036(6) Uiso 1 1 d . . . H132 H 0.7355 0.4051 0.4244 0.043 Uiso 1 1 calc R . . C133 C 0.5931(16) 0.4107(17) 0.4319(8) 0.030(6) Uiso 1 1 d . . . H133 H 0.6003 0.3451 0.4447 0.036 Uiso 1 1 calc R . . C134 C 0.5046(18) 0.4685(17) 0.4268(9) 0.039(6) Uiso 1 1 d . . . H134 H 0.4494 0.4435 0.4368 0.047 Uiso 1 1 calc R . . C135 C 0.4912(18) 0.5700(17) 0.4061(9) 0.037(6) Uiso 1 1 d . . . H135 H 0.4282 0.6107 0.4032 0.044 Uiso 1 1 calc R . . C136 C 0.5715(14) 0.6046(15) 0.3912(7) 0.021(5) Uiso 1 1 d . . . H136 H 0.5654 0.6696 0.3772 0.025 Uiso 1 1 calc R . . C211 C 0.6939(15) 0.8198(15) 0.1983(8) 0.023(5) Uiso 1 1 d . . . C212 C 0.5972(16) 0.8550(15) 0.1912(8) 0.028(5) Uiso 1 1 d . . . H212 H 0.5557 0.8623 0.2193 0.034 Uiso 1 1 calc R . . C213 C 0.5589(19) 0.8810(18) 0.1400(9) 0.043(7) Uiso 1 1 d . . . H213 H 0.4914 0.9058 0.1333 0.052 Uiso 1 1 calc R . . C214 C 0.6208(17) 0.8694(16) 0.1019(9) 0.032(6) Uiso 1 1 d . . . H214 H 0.5954 0.8829 0.0681 0.038 Uiso 1 1 calc R . . C215 C 0.7185(17) 0.8391(16) 0.1094(9) 0.035(6) Uiso 1 1 d . . . H215 H 0.7606 0.8379 0.0812 0.042 Uiso 1 1 calc R . . C216 C 0.7561(18) 0.8098(17) 0.1588(9) 0.036(6) Uiso 1 1 d . . . H216 H 0.8236 0.7835 0.1650 0.043 Uiso 1 1 calc R . . C221 C 0.6837(15) 0.8407(15) 0.3082(8) 0.022(5) Uiso 1 1 d . . . C222 C 0.5879(17) 0.8360(17) 0.3172(9) 0.036(6) Uiso 1 1 d . . . H222 H 0.5596 0.7981 0.2997 0.043 Uiso 1 1 calc R . . C223 C 0.5322(19) 0.8856(17) 0.3512(9) 0.039(6) Uiso 1 1 d . . . H223 H 0.4680 0.8794 0.3596 0.047 Uiso 1 1 calc R . . C224 C 0.5768(19) 0.9454(19) 0.3725(10) 0.047(7) Uiso 1 1 d . . . H224 H 0.5406 0.9833 0.3946 0.056 Uiso 1 1 calc R . . C225 C 0.6709(17) 0.9510(17) 0.3626(9) 0.034(6) Uiso 1 1 d . . . H225 H 0.6993 0.9900 0.3791 0.041 Uiso 1 1 calc R . . C226 C 0.7228(16) 0.9032(15) 0.3305(8) 0.026(5) Uiso 1 1 d . . . H226 H 0.7865 0.9111 0.3223 0.031 Uiso 1 1 calc R . . C231 C 0.8675(15) 0.7850(15) 0.2585(7) 0.021(5) Uiso 1 1 d . . . C232 C 0.8881(16) 0.8731(15) 0.2405(8) 0.025(5) Uiso 1 1 d . . . H232 H 0.8371 0.9282 0.2326 0.030 Uiso 1 1 calc R . . C233 C 0.9824(17) 0.8784(18) 0.2346(9) 0.037(6) Uiso 1 1 d . . . H233 H 0.9958 0.9382 0.2213 0.044 Uiso 1 1 calc R . . C234 C 1.0597(19) 0.8013(18) 0.2469(9) 0.042(7) Uiso 1 1 d . . . H234 H 1.1250 0.8077 0.2441 0.051 Uiso 1 1 calc R . . C235 C 1.0383(17) 0.7177(17) 0.2629(8) 0.033(6) Uiso 1 1 d . . . H235 H 1.0906 0.6636 0.2697 0.039 Uiso 1 1 calc R . . C236 C 0.9476(16) 0.7049(17) 0.2699(8) 0.031(6) Uiso 1 1 d . . . H236 H 0.9368 0.6437 0.2823 0.037 Uiso 1 1 calc R . . C311 C 0.8104(15) 0.2191(15) 0.2044(8) 0.024(5) Uiso 1 1 d . . . C312 C 0.8640(18) 0.1440(16) 0.1837(8) 0.032(6) Uiso 1 1 d . . . H312 H 0.9324 0.1300 0.1891 0.039 Uiso 1 1 calc R . . C313 C 0.8303(18) 0.0882(17) 0.1570(9) 0.036(6) Uiso 1 1 d . . . H313 H 0.8739 0.0393 0.1441 0.044 Uiso 1 1 calc R . . C314 C 0.7334(18) 0.1038(18) 0.1490(9) 0.041(7) Uiso 1 1 d . . . H314 H 0.7084 0.0654 0.1305 0.049 Uiso 1 1 calc R . . C315 C 0.6715(17) 0.1741(16) 0.1675(8) 0.033(6) Uiso 1 1 d . . . H315 H 0.6035 0.1827 0.1625 0.040 Uiso 1 1 calc R . . C316 C 0.7041(18) 0.2311(19) 0.1924(9) 0.044(7) Uiso 1 1 d . . . H316 H 0.6584 0.2814 0.2031 0.052 Uiso 1 1 calc R . . C321 C 0.9723(15) 0.2663(15) 0.2441(8) 0.022(5) Uiso 1 1 d . . . C322 C 1.0213(16) 0.3342(16) 0.2292(8) 0.030(6) Uiso 1 1 d . . . H322 H 0.9856 0.3971 0.2175 0.036 Uiso 1 1 calc R . . C323 C 1.1181(18) 0.3169(18) 0.2303(9) 0.041(7) Uiso 1 1 d . . . H323 H 1.1513 0.3658 0.2192 0.050 Uiso 1 1 calc R . . C324 C 1.168(2) 0.226(2) 0.2481(10) 0.051(8) Uiso 1 1 d . . . H324 H 1.2365 0.2141 0.2506 0.062 Uiso 1 1 calc R . . C325 C 1.1271(17) 0.1512(18) 0.2623(8) 0.036(6) Uiso 1 1 d . . . H325 H 1.1648 0.0886 0.2722 0.043 Uiso 1 1 calc R . . C326 C 1.0285(17) 0.1724(17) 0.2615(9) 0.037(6) Uiso 1 1 d . . . H326 H 0.9957 0.1232 0.2728 0.045 Uiso 1 1 calc R . . C331 C 0.8096(14) 0.2441(14) 0.3069(7) 0.015(5) Uiso 1 1 d . . . C332 C 0.7234(15) 0.2177(15) 0.3189(8) 0.024(5) Uiso 1 1 d . . . H332 H 0.6825 0.2114 0.2928 0.029 Uiso 1 1 calc R . . C333 C 0.6970(19) 0.2006(18) 0.3688(9) 0.043(7) Uiso 1 1 d . . . H333 H 0.6366 0.1839 0.3763 0.052 Uiso 1 1 calc R . . C334 C 0.7558(19) 0.2068(19) 0.4101(10) 0.051(7) Uiso 1 1 d . . . H334 H 0.7351 0.1957 0.4443 0.061 Uiso 1 1 calc R . . C335 C 0.8421(16) 0.2290(16) 0.3984(8) 0.029(6) Uiso 1 1 d . . . H335 H 0.8858 0.2290 0.4248 0.035 Uiso 1 1 calc R . . C336 C 0.8678(17) 0.2523(16) 0.3469(8) 0.031(6) Uiso 1 1 d . . . H336 H 0.9256 0.2740 0.3392 0.037 Uiso 1 1 calc R . . C411 C 0.6783(15) 0.5101(15) 0.1043(8) 0.025(5) Uiso 1 1 d . . . C412 C 0.6489(15) 0.6066(15) 0.0827(7) 0.023(5) Uiso 1 1 d . . . H412 H 0.6943 0.6455 0.0792 0.027 Uiso 1 1 calc R . . C413 C 0.5532(16) 0.6447(16) 0.0666(8) 0.028(5) Uiso 1 1 d . . . H413 H 0.5329 0.7091 0.0506 0.034 Uiso 1 1 calc R . . C414 C 0.4898(17) 0.5885(16) 0.0740(8) 0.034(6) Uiso 1 1 d . . . H414 H 0.4239 0.6159 0.0641 0.041 Uiso 1 1 calc R . . C415 C 0.5141(15) 0.4959(15) 0.0945(7) 0.023(5) Uiso 1 1 d . . . H415 H 0.4668 0.4590 0.0975 0.028 Uiso 1 1 calc R . . C416 C 0.6099(16) 0.4547(16) 0.1113(8) 0.028(6) Uiso 1 1 d . . . H416 H 0.6280 0.3901 0.1272 0.034 Uiso 1 1 calc R . . C421 C 0.8687(16) 0.5461(16) 0.1124(8) 0.027(5) Uiso 1 1 d . . . C422 C 0.8801(17) 0.5776(17) 0.0602(9) 0.038(6) Uiso 1 1 d . . . H422 H 0.8516 0.5527 0.0357 0.046 Uiso 1 1 calc R . . C423 C 0.9314(17) 0.6429(17) 0.0453(9) 0.036(6) Uiso 1 1 d . . . H423 H 0.9373 0.6632 0.0097 0.043 Uiso 1 1 calc R . . C424 C 0.9763(17) 0.6826(17) 0.0774(9) 0.037(6) Uiso 1 1 d . . . H424 H 1.0113 0.7295 0.0648 0.044 Uiso 1 1 calc R . . C425 C 0.9679(17) 0.6506(17) 0.1301(9) 0.039(6) Uiso 1 1 d . . . H425 H 0.9996 0.6741 0.1540 0.047 Uiso 1 1 calc R . . C426 C 0.9155(15) 0.5876(14) 0.1460(8) 0.022(5) Uiso 1 1 d . . . H426 H 0.9087 0.5689 0.1816 0.027 Uiso 1 1 calc R . . C431 C 0.8562(14) 0.3648(14) 0.1020(7) 0.014(4) Uiso 1 1 d . . . C432 C 0.9571(16) 0.3307(16) 0.1086(8) 0.029(6) Uiso 1 1 d . . . H432 H 0.9918 0.3597 0.1284 0.035 Uiso 1 1 calc R . . C433 C 1.0060(18) 0.2581(17) 0.0877(9) 0.036(6) Uiso 1 1 d . . . H433 H 1.0742 0.2359 0.0930 0.044 Uiso 1 1 calc R . . C434 C 0.9556(17) 0.2160(17) 0.0580(8) 0.032(6) Uiso 1 1 d . . . H434 H 0.9906 0.1651 0.0431 0.039 Uiso 1 1 calc R . . C435 C 0.8556(18) 0.2463(18) 0.0497(9) 0.043(7) Uiso 1 1 d . . . H435 H 0.8219 0.2186 0.0287 0.052 Uiso 1 1 calc R . . C436 C 0.8072(15) 0.3192(14) 0.0737(7) 0.021(5) Uiso 1 1 d . . . H436 H 0.7384 0.3385 0.0706 0.025 Uiso 1 1 calc R . . B5 B 0.7772(18) 0.1823(18) 0.5941(9) 0.023(6) Uiso 1 1 d . . . C511 C 0.7338(18) 0.1665(18) 0.6536(9) 0.040(6) Uiso 1 1 d . . . C512 C 0.7031(18) 0.2420(18) 0.6810(9) 0.041(7) Uiso 1 1 d . . . H512 H 0.7069 0.3039 0.6648 0.049 Uiso 1 1 calc R . . C513 C 0.6670(19) 0.229(2) 0.7315(10) 0.048(7) Uiso 1 1 d . . . H513 H 0.6519 0.2789 0.7499 0.057 Uiso 1 1 calc R . . C514 C 0.6554(18) 0.1413(18) 0.7522(10) 0.042(7) Uiso 1 1 d . . . H514 H 0.6297 0.1285 0.7852 0.050 Uiso 1 1 calc R . . C515 C 0.680(2) 0.077(2) 0.7258(10) 0.055(8) Uiso 1 1 d . . . H515 H 0.6719 0.0161 0.7408 0.066 Uiso 1 1 calc R . . C516 C 0.7180(16) 0.0878(17) 0.6766(9) 0.034(6) Uiso 1 1 d . . . H516 H 0.7323 0.0351 0.6600 0.041 Uiso 1 1 calc R . . C521 C 0.7916(17) 0.2904(17) 0.5810(8) 0.032(6) Uiso 1 1 d . . . C522 C 0.7357(16) 0.3584(15) 0.5426(8) 0.028(5) Uiso 1 1 d . . . H522 H 0.6919 0.3407 0.5220 0.034 Uiso 1 1 calc R . . C523 C 0.7443(17) 0.4497(17) 0.5350(9) 0.034(6) Uiso 1 1 d . . . H523 H 0.7052 0.4947 0.5093 0.041 Uiso 1 1 calc R . . C524 C 0.8081(18) 0.4797(18) 0.5635(9) 0.041(7) Uiso 1 1 d . . . H524 H 0.8113 0.5440 0.5595 0.049 Uiso 1 1 calc R . . C525 C 0.8686(19) 0.4065(18) 0.5995(9) 0.044(7) Uiso 1 1 d . . . H525 H 0.9158 0.4209 0.6193 0.052 Uiso 1 1 calc R . . C526 C 0.8582(16) 0.3188(16) 0.6048(8) 0.027(5) Uiso 1 1 d . . . H526 H 0.9021 0.2717 0.6276 0.033 Uiso 1 1 calc R . . C531 C 0.8861(19) 0.1134(19) 0.5981(10) 0.047(7) Uiso 1 1 d . . . C532 C 0.9427(19) 0.0726(18) 0.6411(10) 0.044(7) Uiso 1 1 d . . . H532 H 0.9129 0.0799 0.6727 0.052 Uiso 1 1 calc R . . C533 C 1.042(2) 0.020(2) 0.6432(12) 0.060(8) Uiso 1 1 d . . . H533 H 1.0787 -0.0042 0.6740 0.072 Uiso 1 1 calc R . . C534 C 1.076(3) 0.010(2) 0.5989(12) 0.076(10) Uiso 1 1 d . . . H534 H 1.1408 -0.0251 0.5989 0.091 Uiso 1 1 calc R . . C535 C 1.032(2) 0.043(2) 0.5517(13) 0.077(10) Uiso 1 1 d . . . H535 H 1.0625 0.0269 0.5215 0.092 Uiso 1 1 calc R . . C536 C 0.937(2) 0.102(2) 0.5512(11) 0.058(8) Uiso 1 1 d . . . H536 H 0.9059 0.1338 0.5197 0.070 Uiso 1 1 calc R . . C541 C 0.7064(15) 0.1502(15) 0.5589(8) 0.024(5) Uiso 1 1 d . . . C542 C 0.6127(17) 0.2025(17) 0.5480(8) 0.034(6) Uiso 1 1 d . . . H542 H 0.5909 0.2576 0.5622 0.041 Uiso 1 1 calc R . . C543 C 0.5499(19) 0.1785(18) 0.5179(9) 0.039(6) Uiso 1 1 d . . . H543 H 0.4870 0.2187 0.5109 0.047 Uiso 1 1 calc R . . C544 C 0.5739(17) 0.0989(16) 0.4973(8) 0.033(6) Uiso 1 1 d . . . H544 H 0.5303 0.0841 0.4753 0.040 Uiso 1 1 calc R . . C545 C 0.6632(19) 0.042(2) 0.5097(10) 0.048(7) Uiso 1 1 d . . . H545 H 0.6815 -0.0168 0.4984 0.058 Uiso 1 1 calc R . . C546 C 0.7298(19) 0.0695(18) 0.5400(9) 0.039(6) Uiso 1 1 d . . . H546 H 0.7929 0.0297 0.5470 0.046 Uiso 1 1 calc R . . C611 C 0.5953(16) 0.7988(16) -0.1600(8) 0.029(6) Uiso 1 1 d . . . B6 B 0.632(2) 0.788(2) -0.1005(10) 0.032(7) Uiso 1 1 d . . . C612 C 0.5974(17) 0.7248(17) -0.1864(9) 0.035(6) Uiso 1 1 d . . . H612 H 0.6258 0.6621 -0.1699 0.042 Uiso 1 1 calc R . . C613 C 0.5611(19) 0.738(2) -0.2340(10) 0.048(7) Uiso 1 1 d . . . H613 H 0.5632 0.6854 -0.2496 0.058 Uiso 1 1 calc R . . C614 C 0.5204(17) 0.8290(17) -0.2611(9) 0.038(6) Uiso 1 1 d . . . H614 H 0.4978 0.8387 -0.2952 0.045 Uiso 1 1 calc R . . C615 C 0.5139(19) 0.908(2) -0.2346(10) 0.048(7) Uiso 1 1 d . . . H615 H 0.4851 0.9703 -0.2516 0.058 Uiso 1 1 calc R . . C616 C 0.5502(17) 0.8934(18) -0.1837(9) 0.041(7) Uiso 1 1 d . . . H616 H 0.5446 0.9445 -0.1662 0.049 Uiso 1 1 calc R . . C621 C 0.6957(15) 0.6747(15) -0.0824(7) 0.021(5) Uiso 1 1 d . . . C622 C 0.7866(17) 0.6402(17) -0.1027(9) 0.039(6) Uiso 1 1 d . . . H622 H 0.8127 0.6840 -0.1264 0.047 Uiso 1 1 calc R . . C623 C 0.8428(17) 0.5468(16) -0.0913(9) 0.034(6) Uiso 1 1 d . . . H623 H 0.9026 0.5282 -0.1077 0.041 Uiso 1 1 calc R . . C624 C 0.8092(16) 0.4858(16) -0.0568(8) 0.029(5) Uiso 1 1 d . . . H624 H 0.8455 0.4223 -0.0484 0.035 Uiso 1 1 calc R . . C625 C 0.7206(17) 0.5133(17) -0.0324(9) 0.037(6) Uiso 1 1 d . . . H625 H 0.6975 0.4688 -0.0077 0.044 Uiso 1 1 calc R . . C626 C 0.6659(18) 0.6089(17) -0.0453(9) 0.039(6) Uiso 1 1 d . . . H626 H 0.6074 0.6278 -0.0279 0.047 Uiso 1 1 calc R . . C631 C 0.5392(16) 0.8079(16) -0.0677(8) 0.029(6) Uiso 1 1 d . . . C632 C 0.5169(19) 0.8865(18) -0.0425(9) 0.044(7) Uiso 1 1 d . . . H632 H 0.5599 0.9277 -0.0446 0.053 Uiso 1 1 calc R . . C633 C 0.4318(18) 0.9032(18) -0.0147(9) 0.040(6) Uiso 1 1 d . . . H633 H 0.4173 0.9582 0.0001 0.048 Uiso 1 1 calc R . . C634 C 0.3693(16) 0.8463(16) -0.0074(8) 0.029(6) Uiso 1 1 d . . . H634 H 0.3142 0.8560 0.0136 0.035 Uiso 1 1 calc R . . C635 C 0.3918(17) 0.7752(17) -0.0325(8) 0.035(6) Uiso 1 1 d . . . H635 H 0.3480 0.7345 -0.0291 0.042 Uiso 1 1 calc R . . C636 C 0.4700(16) 0.7531(16) -0.0626(8) 0.031(6) Uiso 1 1 d . . . H636 H 0.4772 0.7014 -0.0798 0.037 Uiso 1 1 calc R . . C641 C 0.7094(15) 0.8530(15) -0.0951(8) 0.024(5) Uiso 1 1 d . . . C642 C 0.7421(18) 0.9074(18) -0.1325(10) 0.043(7) Uiso 1 1 d . . . H642 H 0.7264 0.9038 -0.1662 0.051 Uiso 1 1 calc R . . C643 C 0.7980(19) 0.9702(19) -0.1262(10) 0.049(7) Uiso 1 1 d . . . H643 H 0.8160 1.0109 -0.1548 0.059 Uiso 1 1 calc R . . C644 C 0.828(2) 0.973(2) -0.0759(10) 0.052(8) Uiso 1 1 d . . . H644 H 0.8640 1.0173 -0.0706 0.063 Uiso 1 1 calc R . . C645 C 0.8052(18) 0.9100(18) -0.0358(10) 0.043(7) Uiso 1 1 d . . . H645 H 0.8308 0.9049 -0.0026 0.051 Uiso 1 1 calc R . . C646 C 0.7433(19) 0.8539(18) -0.0447(10) 0.045(7) Uiso 1 1 d . . . H646 H 0.7224 0.8144 -0.0165 0.054 Uiso 1 1 calc R . . Cl1 Cl 1.2443(12) 0.5307(13) 0.2286(7) 0.107(6) Uiso 0.637(15) 1 d P . . Cl2 Cl 0.2601(15) 0.6818(15) 0.1463(8) 0.130(8) Uiso 0.637(15) 1 d P . . C91 C 0.280(4) 0.576(4) 0.167(2) 0.078(17) Uiso 0.637(15) 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0237(5) 0.0304(6) 0.0104(4) -0.0009(4) -0.0042(4) 0.0004(4) Pt2 0.0279(6) 0.0311(6) 0.0090(5) 0.0009(4) -0.0042(4) -0.0023(5) P1 0.019(3) 0.031(3) 0.022(3) -0.007(3) -0.003(2) 0.001(3) P2 0.020(3) 0.030(3) 0.022(3) -0.003(3) 0.003(2) 0.000(3) P3 0.024(3) 0.030(3) 0.014(3) 0.002(3) -0.003(2) -0.001(3) P4 0.031(4) 0.040(4) 0.013(3) -0.006(3) -0.006(2) -0.009(3) S1 0.032(3) 0.030(3) 0.014(3) -0.005(2) -0.011(2) -0.005(3) S2 0.024(3) 0.038(4) 0.014(3) -0.003(3) -0.007(2) 0.004(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 P2 2.273(6) . ? Pt1 P1 2.285(6) . ? Pt1 S2 2.331(6) . ? Pt1 S1 2.340(5) . ? Pt2 P3 2.273(6) . ? Pt2 P4 2.285(5) . ? Pt2 S2 2.328(5) . ? Pt2 S1 2.385(6) . ? P1 C111 1.77(2) . ? P1 C131 1.81(2) . ? P1 C121 1.81(2) . ? P2 C221 1.82(2) . ? P2 C231 1.79(2) . ? P2 C211 1.86(2) . ? P3 C311 1.71(2) . ? P3 C331 1.805(19) . ? P3 C321 1.80(2) . ? P4 C421 1.77(2) . ? P4 C411 1.81(2) . ? P4 C431 1.82(2) . ? S1 C1 1.82(2) . ? S2 C3 1.84(2) . ? C1 C2 1.51(3) . ? C2 O1 1.24(3) . ? C2 C3 1.51(3) . ? C111 C116 1.32(3) . ? C111 C112 1.39(3) . ? C112 C113 1.42(3) . ? C113 C114 1.36(3) . ? C114 C115 1.35(3) . ? C115 C116 1.39(3) . ? C121 C122 1.38(3) . ? C121 C126 1.39(3) . ? C122 C123 1.38(3) . ? C123 C124 1.44(3) . ? C124 C125 1.33(3) . ? C125 C126 1.37(3) . ? C131 C132 1.37(3) . ? C131 C136 1.46(3) . ? C132 C133 1.37(3) . ? C133 C134 1.34(3) . ? C134 C135 1.47(3) . ? C135 C136 1.37(3) . ? C211 C216 1.37(3) . ? C211 C212 1.35(3) . ? C212 C213 1.44(3) . ? C213 C214 1.34(3) . ? C214 C215 1.36(3) . ? C215 C216 1.39(3) . ? C221 C222 1.39(3) . ? C221 C226 1.41(3) . ? C222 C223 1.39(3) . ? C223 C224 1.41(3) . ? C224 C225 1.37(3) . ? C225 C226 1.32(3) . ? C231 C236 1.43(3) . ? C231 C232 1.40(3) . ? C232 C233 1.36(3) . ? C233 C234 1.38(3) . ? C234 C235 1.33(3) . ? C235 C236 1.34(3) . ? C311 C312 1.39(3) . ? C311 C316 1.51(3) . ? C312 C313 1.36(3) . ? C313 C314 1.35(3) . ? C314 C315 1.36(3) . ? C315 C316 1.33(3) . ? C321 C322 1.34(3) . ? C321 C326 1.43(3) . ? C322 C323 1.33(3) . ? C323 C324 1.37(3) . ? C324 C325 1.35(3) . ? C325 C326 1.36(3) . ? C331 C332 1.38(3) . ? C331 C336 1.41(3) . ? C332 C333 1.37(3) . ? C333 C334 1.43(3) . ? C334 C335 1.35(3) . ? C335 C336 1.41(3) . ? C411 C416 1.39(3) . ? C411 C412 1.41(3) . ? C412 C413 1.39(3) . ? C413 C414 1.35(3) . ? C414 C415 1.35(3) . ? C415 C416 1.40(3) . ? C421 C426 1.43(3) . ? C421 C422 1.41(3) . ? C422 C423 1.34(3) . ? C423 C424 1.37(3) . ? C424 C425 1.41(3) . ? C425 C426 1.32(3) . ? C431 C436 1.40(3) . ? C431 C432 1.40(3) . ? C432 C433 1.35(3) . ? C433 C434 1.40(3) . ? C434 C435 1.39(3) . ? C435 C436 1.40(3) . ? B5 C541 1.60(3) . ? B5 C531 1.63(4) . ? B5 C521 1.63(3) . ? B5 C511 1.69(3) . ? C511 C516 1.28(3) . ? C511 C512 1.43(3) . ? C512 C513 1.43(3) . ? C513 C514 1.35(3) . ? C514 C515 1.27(3) . ? C515 C516 1.41(3) . ? C521 C526 1.34(3) . ? C521 C522 1.41(3) . ? C522 C523 1.36(3) . ? C523 C524 1.39(3) . ? C524 C525 1.43(3) . ? C525 C526 1.32(3) . ? C531 C532 1.38(3) . ? C531 C536 1.45(3) . ? C532 C533 1.44(4) . ? C533 C534 1.29(4) . ? C534 C535 1.37(4) . ? C535 C536 1.42(4) . ? C541 C546 1.35(3) . ? C541 C542 1.38(3) . ? C542 C543 1.36(3) . ? C543 C544 1.36(3) . ? C544 C545 1.36(3) . ? C545 C546 1.43(3) . ? C611 C616 1.43(3) . ? C611 C612 1.41(3) . ? C611 B6 1.66(3) . ? B6 C631 1.57(3) . ? B6 C641 1.63(4) . ? B6 C621 1.70(3) . ? C612 C613 1.35(3) . ? C613 C614 1.40(3) . ? C614 C615 1.46(3) . ? C615 C616 1.43(3) . ? C621 C626 1.39(3) . ? C621 C622 1.41(3) . ? C622 C623 1.41(3) . ? C623 C624 1.32(3) . ? C624 C625 1.41(3) . ? C625 C626 1.43(3) . ? C631 C636 1.40(3) . ? C631 C632 1.42(3) . ? C632 C633 1.40(3) . ? C633 C634 1.34(3) . ? C634 C635 1.33(3) . ? C635 C636 1.37(3) . ? C641 C642 1.31(3) . ? C641 C646 1.45(3) . ? C642 C643 1.39(3) . ? C643 C644 1.43(4) . ? C644 C645 1.37(3) . ? C645 C646 1.39(3) . ? Cl1 C91 1.77(5) 1_655 ? Cl2 C91 1.52(5) . ? C91 Cl1 1.77(5) 1_455 ? 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 P2 Pt1 P1 99.9(2) . . ? P2 Pt1 S2 174.6(2) . . ? P1 Pt1 S2 85.4(2) . . ? P2 Pt1 S1 93.7(2) . . ? P1 Pt1 S1 166.3(2) . . ? S2 Pt1 S1 80.97(19) . . ? P3 Pt2 P4 99.9(2) . . ? P3 Pt2 S2 93.3(2) . . ? P4 Pt2 S2 166.7(2) . . ? P3 Pt2 S1 173.22(19) . . ? P4 Pt2 S1 86.7(2) . . ? S2 Pt2 S1 80.11(19) . . ? C111 P1 C131 111.2(10) . . ? C111 P1 C121 101.4(11) . . ? C131 P1 C121 105.3(10) . . ? C111 P1 Pt1 125.3(8) . . ? C131 P1 Pt1 102.1(7) . . ? C121 P1 Pt1 110.4(8) . . ? C221 P2 C231 107.1(10) . . ? C221 P2 C211 109.9(10) . . ? C231 P2 C211 103.2(10) . . ? C221 P2 Pt1 111.8(7) . . ? C231 P2 Pt1 114.9(7) . . ? C211 P2 Pt1 109.6(7) . . ? C311 P3 C331 107.5(10) . . ? C311 P3 C321 107.3(10) . . ? C331 P3 C321 105.1(9) . . ? C311 P3 Pt2 112.7(8) . . ? C331 P3 Pt2 111.0(7) . . ? C321 P3 Pt2 112.8(7) . . ? C421 P4 C411 107.4(10) . . ? C421 P4 C431 102.7(10) . . ? C411 P4 C431 107.2(10) . . ? C421 P4 Pt2 112.6(8) . . ? C411 P4 Pt2 103.1(7) . . ? C431 P4 Pt2 123.1(7) . . ? C1 S1 Pt1 100.2(7) . . ? C1 S1 Pt2 101.7(7) . . ? Pt1 S1 Pt2 89.96(18) . . ? C3 S2 Pt2 101.7(7) . . ? C3 S2 Pt1 103.7(8) . . ? Pt2 S2 Pt1 91.6(2) . . ? C2 C1 S1 115.1(16) . . ? O1 C2 C3 116(2) . . ? O1 C2 C1 121(2) . . ? C3 C2 C1 123(2) . . ? C2 C3 S2 113.3(16) . . ? C116 C111 C112 116(2) . . ? C116 C111 P1 121.5(18) . . ? C112 C111 P1 122.0(18) . . ? C111 C112 C113 123(2) . . ? C114 C113 C112 115(2) . . ? C115 C114 C113 126(3) . . ? C114 C115 C116 115(2) . . ? C111 C116 C115 125(2) . . ? C122 C121 C126 118(2) . . ? C122 C121 P1 122.8(17) . . ? C126 C121 P1 118.7(18) . . ? C121 C122 C123 123(2) . . ? C122 C123 C124 117(2) . . ? C125 C124 C123 119(2) . . ? C124 C125 C126 124(2) . . ? C125 C126 C121 119(2) . . ? C132 C131 C136 119(2) . . ? C132 C131 P1 126.2(18) . . ? C136 C131 P1 114.2(15) . . ? C131 C132 C133 123(2) . . ? C134 C133 C132 120(2) . . ? C133 C134 C135 121(2) . . ? C136 C135 C134 119(2) . . ? C135 C136 C131 118(2) . . ? C216 C211 C212 123(2) . . ? C216 C211 P2 116.9(17) . . ? C212 C211 P2 120.2(16) . . ? C211 C212 C213 118(2) . . ? C214 C213 C212 118(2) . . ? C213 C214 C215 123(2) . . ? C214 C215 C216 119(2) . . ? C215 C216 C211 119(2) . . ? C222 C221 C226 119(2) . . ? C222 C221 P2 114.9(18) . . ? C226 C221 P2 125.6(16) . . ? C221 C222 C223 121(2) . . ? C224 C223 C222 116(2) . . ? C225 C224 C223 122(3) . . ? C226 C225 C224 121(3) . . ? C225 C226 C221 120(2) . . ? C236 C231 C232 117.8(19) . . ? C236 C231 P2 119.9(17) . . ? C232 C231 P2 122.1(16) . . ? C233 C232 C231 119(2) . . ? C232 C233 C234 123(2) . . ? C235 C234 C233 117(2) . . ? C234 C235 C236 124(2) . . ? C235 C236 C231 119(2) . . ? C312 C311 C316 109(2) . . ? C312 C311 P3 132.6(18) . . ? C316 C311 P3 118.2(17) . . ? C313 C312 C311 128(2) . . ? C312 C313 C314 119(2) . . ? C313 C314 C315 120(3) . . ? C316 C315 C314 121(2) . . ? C315 C316 C311 123(2) . . ? C322 C321 C326 117(2) . . ? C322 C321 P3 123.3(17) . . ? C326 C321 P3 119.5(18) . . ? C321 C322 C323 123(2) . . ? C324 C323 C322 117(3) . . ? C325 C324 C323 125(3) . . ? C324 C325 C326 115(2) . . ? C325 C326 C321 122(2) . . ? C332 C331 C336 118.0(19) . . ? C332 C331 P3 123.4(16) . . ? C336 C331 P3 117.7(16) . . ? C333 C332 C331 120(2) . . ? C332 C333 C334 123(2) . . ? C335 C334 C333 117(2) . . ? C334 C335 C336 120(2) . . ? C331 C336 C335 122(2) . . ? C416 C411 C412 119(2) . . ? C416 C411 P4 119.3(16) . . ? C412 C411 P4 120.4(17) . . ? C413 C412 C411 120(2) . . ? C414 C413 C412 119(2) . . ? C413 C414 C415 124(2) . . ? C414 C415 C416 119(2) . . ? C415 C416 C411 119(2) . . ? C426 C421 C422 116(2) . . ? C426 C421 P4 124.3(16) . . ? C422 C421 P4 120.1(18) . . ? C423 C422 C421 120(2) . . ? C422 C423 C424 125(2) . . ? C423 C424 C425 117(2) . . ? C426 C425 C424 120(2) . . ? C425 C426 C421 123(2) . . ? C436 C431 C432 117.5(19) . . ? C436 C431 P4 124.8(15) . . ? C432 C431 P4 117.7(16) . . ? C433 C432 C431 122(2) . . ? C432 C433 C434 119(2) . . ? C433 C434 C435 122(2) . . ? C436 C435 C434 117(2) . . ? C435 C436 C431 122(2) . . ? C541 B5 C531 111.5(19) . . ? C541 B5 C521 119.2(19) . . ? C531 B5 C521 106.4(19) . . ? C541 B5 C511 106.8(18) . . ? C531 B5 C511 105.3(18) . . ? C521 B5 C511 106.7(19) . . ? C516 C511 C512 114(2) . . ? C516 C511 B5 123(2) . . ? C512 C511 B5 123(2) . . ? C513 C512 C511 123(2) . . ? C514 C513 C512 117(3) . . ? C515 C514 C513 118(3) . . ? C514 C515 C516 126(3) . . ? C511 C516 C515 122(3) . . ? C526 C521 C522 116(2) . . ? C526 C521 B5 122(2) . . ? C522 C521 B5 121(2) . . ? C523 C522 C521 120(2) . . ? C522 C523 C524 123(2) . . ? C523 C524 C525 115(2) . . ? C526 C525 C524 120(3) . . ? C525 C526 C521 126(2) . . ? C532 C531 C536 114(3) . . ? C532 C531 B5 128(2) . . ? C536 C531 B5 118(2) . . ? C531 C532 C533 127(3) . . ? C534 C533 C532 113(3) . . ? C533 C534 C535 130(4) . . ? C534 C535 C536 115(3) . . ? C531 C536 C535 121(3) . . ? C546 C541 C542 115(2) . . ? C546 C541 B5 124(2) . . ? C542 C541 B5 121(2) . . ? C543 C542 C541 123(2) . . ? C542 C543 C544 122(2) . . ? C545 C544 C543 117(3) . . ? C544 C545 C546 120(3) . . ? C541 C546 C545 123(2) . . ? C616 C611 C612 119(2) . . ? C616 C611 B6 114(2) . . ? C612 C611 B6 127(2) . . ? C631 B6 C611 107(2) . . ? C631 B6 C641 115(2) . . ? C611 B6 C641 113.1(19) . . ? C631 B6 C621 110.1(19) . . ? C611 B6 C621 106.3(19) . . ? C641 B6 C621 105.3(19) . . ? C613 C612 C611 123(2) . . ? C612 C613 C614 121(3) . . ? C613 C614 C615 117(2) . . ? C614 C615 C616 121(2) . . ? C611 C616 C615 117(2) . . ? C626 C621 C622 114(2) . . ? C626 C621 B6 124.1(19) . . ? C622 C621 B6 122.2(19) . . ? C623 C622 C621 126(2) . . ? C624 C623 C622 118(2) . . ? C623 C624 C625 121(2) . . ? C624 C625 C626 119(2) . . ? C621 C626 C625 122(2) . . ? C636 C631 C632 115(2) . . ? C636 C631 B6 123(2) . . ? C632 C631 B6 122(2) . . ? C633 C632 C631 120(3) . . ? C632 C633 C634 124(3) . . ? C635 C634 C633 114(2) . . ? C634 C635 C636 128(3) . . ? C635 C636 C631 119(2) . . ? C642 C641 C646 116(2) . . ? C642 C641 B6 126(2) . . ? C646 C641 B6 118(2) . . ? C641 C642 C643 124(3) . . ? C642 C643 C644 119(3) . . ? C645 C644 C643 119(3) . . ? C644 C645 C646 118(3) . . ? C641 C646 C645 123(2) . . ? Cl2 C91 Cl1 122(3) . 1_455 ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 4.995 _refine_diff_density_min -3.239 _refine_diff_density_rms 0.317