Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Henderson, William' 'Hor, T.S. Andy' 'Vittal, Jagadese J.' 'Yeo, Jeremy S. L.' _publ_contact_author_name 'Prof T.S Andy Hor' _publ_contact_author_address ; Prof T.S Andy Hor Department of Chemistry Natinal University of Singapore Faculty of Science 3 Science Drive 3 117543 SINGAPORE ; _publ_contact_author_email 'ANDYHOR@NUS.EDU.SG' _publ_section_title ; Exploring the Lewis basicity of the metalloligand [Pt2(u-Se)2(PPh3)4] on metal substrates by electrospray mass spectrometry. Synthesis, characterization and structural studies of new platinum selenido phosphine complexes containing the {Pt2Se} core ; data_202 _database_code_CSD 165971 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C73 H66 Cd Cl4 O2 P4 Pt2 Se2' _chemical_formula_weight 1901.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 17.2097(12) _cell_length_b 11.8079(9) _cell_length_c 17.6063(12) _cell_angle_alpha 90.00 _cell_angle_beta 105.918(2) _cell_angle_gamma 90.00 _cell_volume 3440.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 4367 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'long rod, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.835 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1840 _exptl_absorpt_coefficient_mu 5.714 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.2362 _exptl_absorpt_correction_T_max 0.3783 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19576 _diffrn_reflns_av_R_equivalents 0.0812 _diffrn_reflns_av_sigmaI/netI 0.0848 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6053 _reflns_number_gt 4460 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0350P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6053 _refine_ls_number_parameters 398 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.0841 _refine_ls_wR_factor_gt 0.0798 _refine_ls_goodness_of_fit_ref 0.931 _refine_ls_restrained_S_all 0.931 _refine_ls_shift/su_max 0.056 _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 0.784371(15) 0.20055(2) 0.668006(14) 0.02640(9) Uani 1 1 d . . . Se1 Se 0.65697(4) 0.13883(6) 0.69268(4) 0.03114(18) Uani 1 1 d . . . Cd1 Cd 0.7500 -0.04112(7) 0.7500 0.0523(2) Uani 1 2 d S . . Cl1 Cl 0.79860(18) -0.1548(2) 0.65684(16) 0.0819(8) Uani 1 1 d . . . P1 P 0.71897(10) 0.24753(17) 0.54143(10) 0.0305(4) Uani 1 1 d . . . P2 P 0.91253(10) 0.25398(17) 0.66921(10) 0.0327(4) Uani 1 1 d . . . C1A C 0.7591(4) 0.1617(6) 0.4738(4) 0.0319(17) Uani 1 1 d . . . C2A C 0.7749(4) 0.0505(7) 0.4937(4) 0.0413(19) Uani 1 1 d . . . H2A H 0.7631 0.0225 0.5393 0.050 Uiso 1 1 calc R . . C3A C 0.8077(4) -0.0225(7) 0.4488(5) 0.046(2) Uani 1 1 d . . . H3A H 0.8183 -0.0986 0.4637 0.055 Uiso 1 1 calc R . . C4A C 0.8241(5) 0.0188(9) 0.3830(6) 0.060(3) Uani 1 1 d . . . H4A H 0.8445 -0.0302 0.3510 0.072 Uiso 1 1 calc R . . C5A C 0.8114(5) 0.1316(9) 0.3620(5) 0.052(2) Uani 1 1 d . . . H5A H 0.8258 0.1596 0.3177 0.062 Uiso 1 1 calc R . . C6A C 0.7771(4) 0.2040(7) 0.4070(4) 0.0422(19) Uani 1 1 d . . . H6A H 0.7663 0.2801 0.3921 0.051 Uiso 1 1 calc R . . C1B C 0.7225(4) 0.3972(6) 0.5182(4) 0.0336(17) Uani 1 1 d . . . C2B C 0.6872(5) 0.4404(7) 0.4421(4) 0.047(2) Uani 1 1 d . . . H2B H 0.6628 0.3912 0.4004 0.056 Uiso 1 1 calc R . . C3B C 0.6886(6) 0.5563(9) 0.4289(6) 0.069(3) Uani 1 1 d . . . H3B H 0.6648 0.5858 0.3783 0.083 Uiso 1 1 calc R . . C4B C 0.7251(6) 0.6289(8) 0.4907(7) 0.070(3) Uani 1 1 d . . . H4B H 0.7265 0.7071 0.4811 0.084 Uiso 1 1 calc R . . C5B C 0.7591(5) 0.5886(8) 0.5652(6) 0.062(2) Uani 1 1 d . . . H5B H 0.7832 0.6383 0.6066 0.075 Uiso 1 1 calc R . . C6B C 0.7572(5) 0.4716(7) 0.5785(5) 0.048(2) Uani 1 1 d . . . H6B H 0.7801 0.4433 0.6296 0.058 Uiso 1 1 calc R . . C1C C 0.6100(4) 0.2232(6) 0.5075(4) 0.0337(17) Uani 1 1 d . . . C2C C 0.5767(4) 0.1279(7) 0.4658(4) 0.0431(19) Uani 1 1 d . . . H2C H 0.6105 0.0713 0.4548 0.052 Uiso 1 1 calc R . . C3C C 0.4930(5) 0.1157(8) 0.4399(5) 0.057(2) Uani 1 1 d . . . H3C H 0.4708 0.0509 0.4109 0.069 Uiso 1 1 calc R . . C4C C 0.4427(5) 0.1958(9) 0.4559(5) 0.062(3) Uani 1 1 d . . . H4C H 0.3864 0.1866 0.4379 0.075 Uiso 1 1 calc R . . C5C C 0.4756(5) 0.2914(9) 0.4991(5) 0.063(3) Uani 1 1 d . . . H5C H 0.4416 0.3467 0.5111 0.076 Uiso 1 1 calc R . . C6C C 0.5585(4) 0.3048(8) 0.5241(4) 0.050(2) Uani 1 1 d . . . H6C H 0.5804 0.3699 0.5528 0.061 Uiso 1 1 calc R . . C1D C 0.9432(4) 0.2694(7) 0.5769(4) 0.0358(18) Uani 1 1 d . . . C2D C 0.9272(4) 0.3692(7) 0.5338(4) 0.046(2) Uani 1 1 d . . . H2D H 0.9012 0.4294 0.5518 0.056 Uiso 1 1 calc R . . C3D C 0.9497(5) 0.3806(8) 0.4642(5) 0.055(2) Uani 1 1 d . . . H3D H 0.9372 0.4476 0.4345 0.066 Uiso 1 1 calc R . . C4D C 0.9895(5) 0.2957(10) 0.4387(5) 0.063(3) Uani 1 1 d . . . H4D H 1.0073 0.3056 0.3931 0.076 Uiso 1 1 calc R . . C5D C 1.0039(5) 0.1948(9) 0.4799(5) 0.061(3) Uani 1 1 d . . . H5D H 1.0297 0.1350 0.4613 0.073 Uiso 1 1 calc R . . C6D C 0.9804(4) 0.1812(7) 0.5488(4) 0.047(2) Uani 1 1 d . . . H6D H 0.9898 0.1121 0.5764 0.056 Uiso 1 1 calc R . . C1E C 0.9864(4) 0.1503(8) 0.7221(4) 0.042(2) Uani 1 1 d . . . C2E C 0.9697(5) 0.0378(8) 0.7056(5) 0.049(2) Uani 1 1 d . . . H2E H 0.9207 0.0167 0.6695 0.059 Uiso 1 1 calc R . . C3E C 1.0254(6) -0.0465(9) 0.7425(5) 0.064(3) Uani 1 1 d . . . H3E H 1.0136 -0.1235 0.7318 0.077 Uiso 1 1 calc R . . C4E C 1.0967(6) -0.0142(12) 0.7941(5) 0.073(3) Uani 1 1 d . . . H4E H 1.1353 -0.0692 0.8178 0.088 Uiso 1 1 calc R . . C5E C 1.1125(6) 0.0990(13) 0.8115(6) 0.089(4) Uani 1 1 d . . . H5E H 1.1611 0.1203 0.8482 0.107 Uiso 1 1 calc R . . C6E C 1.0580(5) 0.1805(9) 0.7760(5) 0.060(3) Uani 1 1 d . . . H6E H 1.0694 0.2572 0.7883 0.072 Uiso 1 1 calc R . . C1F C 0.9418(4) 0.3886(6) 0.7201(4) 0.0368(18) Uani 1 1 d . . . C2F C 1.0075(5) 0.4506(8) 0.7127(4) 0.052(2) Uani 1 1 d . . . H2F H 1.0401 0.4213 0.6825 0.063 Uiso 1 1 calc R . . C3F C 1.0265(6) 0.5560(9) 0.7494(5) 0.067(3) Uani 1 1 d . . . H3F H 1.0703 0.5981 0.7424 0.080 Uiso 1 1 calc R . . C4F C 0.9799(6) 0.5979(8) 0.7962(5) 0.064(3) Uani 1 1 d . . . H4F H 0.9928 0.6680 0.8220 0.076 Uiso 1 1 calc R . . C5F C 0.9166(6) 0.5381(8) 0.8046(5) 0.059(2) Uani 1 1 d . . . H5F H 0.8850 0.5672 0.8361 0.070 Uiso 1 1 calc R . . C6F C 0.8966(5) 0.4331(7) 0.7674(4) 0.047(2) Uani 1 1 d . . . H6F H 0.8522 0.3924 0.7744 0.056 Uiso 1 1 calc R . . C1S C 0.7500 0.574(2) 0.2500 0.274(10) Uiso 0.50 2 d SPD A -1 H1SA H 0.7763 0.6034 0.3030 0.411 Uiso 0.25 1 calc PR A -1 H1SB H 0.7791 0.6034 0.2134 0.411 Uiso 0.25 1 calc PR A -1 Cl1A Cl 0.7500 0.439(2) 0.2500 0.274(10) Uiso 0.50 2 d SPD A -1 Cl2A Cl 0.6577(4) 0.613(2) 0.2227(19) 0.274(10) Uiso 0.25 1 d PD A -1 C2S C 0.785(4) 0.7717(19) 0.310(3) 0.223(7) Uiso 0.25 1 d PD B -2 H2SA H 0.7468 0.8107 0.3331 0.335 Uiso 0.25 1 calc PR B -2 H2SB H 0.8190 0.8285 0.2939 0.335 Uiso 0.25 1 calc PR B -2 Cl1B Cl 0.739(4) 0.695(2) 0.237(2) 0.223(7) Uiso 0.25 1 d PD B -2 Cl2B Cl 0.8401(16) 0.686(2) 0.3730(14) 0.223(7) Uiso 0.25 1 d PD B -2 O1S O 0.7039(13) 0.6868(16) 0.1891(10) 0.110(4) Uiso 0.50 1 d P C -3 O2S O 0.7316(12) 0.4960(14) 0.2330(11) 0.110(4) Uiso 0.50 1 d P D -3 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 0.02670(15) 0.02839(16) 0.02160(14) -0.00176(12) 0.00242(10) 0.00021(12) Se1 0.0294(4) 0.0372(5) 0.0241(4) -0.0018(3) 0.0026(3) -0.0042(3) Cd1 0.0646(6) 0.0292(5) 0.0554(6) 0.000 0.0035(4) 0.000 Cl1 0.114(2) 0.0407(15) 0.0885(18) -0.0259(13) 0.0243(16) 0.0013(14) P1 0.0297(10) 0.0348(11) 0.0242(10) -0.0031(8) 0.0026(8) 0.0004(8) P2 0.0273(10) 0.0440(12) 0.0246(10) 0.0017(8) 0.0034(8) -0.0032(8) C1A 0.028(4) 0.036(5) 0.026(4) -0.013(3) -0.001(3) -0.006(3) C2A 0.036(4) 0.047(6) 0.037(5) -0.009(4) 0.005(3) -0.002(4) C3A 0.038(4) 0.051(6) 0.049(5) -0.012(4) 0.011(4) 0.003(4) C4A 0.037(5) 0.075(8) 0.065(6) -0.037(5) 0.010(4) -0.003(5) C5A 0.048(5) 0.074(7) 0.036(5) -0.015(5) 0.014(4) -0.008(5) C6A 0.035(4) 0.056(6) 0.032(4) -0.003(4) 0.002(3) 0.001(4) C1B 0.034(4) 0.032(5) 0.033(4) 0.001(3) 0.006(3) 0.001(3) C2B 0.054(5) 0.045(6) 0.039(5) 0.003(4) 0.009(4) 0.008(4) C3B 0.081(7) 0.056(7) 0.074(7) 0.027(5) 0.028(6) 0.018(5) C4B 0.084(7) 0.017(5) 0.117(9) 0.006(5) 0.040(7) 0.008(5) C5B 0.057(6) 0.048(7) 0.077(7) -0.010(5) 0.009(5) 0.000(5) C6B 0.053(5) 0.036(5) 0.050(5) -0.012(4) 0.004(4) -0.002(4) C1C 0.039(4) 0.044(5) 0.017(3) 0.002(3) 0.005(3) 0.000(3) C2C 0.036(4) 0.050(6) 0.041(5) -0.003(4) 0.008(4) -0.002(4) C3C 0.049(5) 0.072(7) 0.045(5) -0.006(4) 0.002(4) -0.023(5) C4C 0.031(5) 0.102(9) 0.048(5) 0.014(5) 0.002(4) -0.004(5) C5C 0.034(5) 0.088(8) 0.066(6) -0.002(6) 0.011(4) 0.015(5) C6C 0.042(5) 0.061(6) 0.044(5) -0.005(4) 0.005(4) 0.007(4) C1D 0.028(4) 0.052(6) 0.025(4) 0.002(3) 0.002(3) -0.011(3) C2D 0.047(5) 0.048(6) 0.038(5) -0.002(4) 0.003(4) -0.011(4) C3D 0.068(6) 0.059(7) 0.036(5) 0.005(4) 0.009(4) -0.023(5) C4D 0.055(5) 0.100(9) 0.036(5) -0.003(6) 0.016(4) -0.020(6) C5D 0.055(5) 0.087(8) 0.046(5) -0.005(5) 0.022(4) 0.003(5) C6D 0.045(5) 0.061(6) 0.035(4) 0.002(4) 0.011(4) 0.010(4) C1E 0.031(4) 0.066(6) 0.032(4) 0.009(4) 0.014(3) 0.005(4) C2E 0.044(5) 0.066(7) 0.042(5) 0.011(4) 0.019(4) 0.019(4) C3E 0.080(7) 0.070(7) 0.057(6) 0.018(5) 0.044(6) 0.030(5) C4E 0.055(7) 0.123(11) 0.046(6) 0.036(6) 0.023(5) 0.050(7) C5E 0.053(6) 0.143(13) 0.064(7) 0.021(8) 0.004(5) 0.036(8) C6E 0.033(5) 0.091(8) 0.050(5) 0.014(5) 0.001(4) 0.005(5) C1F 0.041(4) 0.039(5) 0.027(4) 0.001(3) 0.003(3) -0.009(3) C2F 0.048(5) 0.071(7) 0.036(5) -0.007(4) 0.008(4) -0.022(4) C3F 0.072(6) 0.082(8) 0.037(5) -0.001(5) -0.001(5) -0.039(6) C4F 0.089(7) 0.049(6) 0.041(5) -0.002(4) -0.003(5) -0.020(5) C5F 0.069(6) 0.055(6) 0.045(5) -0.010(4) 0.004(4) -0.005(5) C6F 0.056(5) 0.044(6) 0.035(5) -0.002(4) 0.002(4) -0.006(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.2727(17) . ? Pt1 P2 2.2885(18) . ? Pt1 Se1 2.4595(7) . ? Pt1 Se1 2.4916(7) 2_656 ? Pt1 Cd1 3.3235(8) . ? Se1 Pt1 2.4917(7) 2_656 ? Se1 Cd1 2.6852(10) . ? Cd1 Cl1 2.438(2) . ? Cd1 Cl1 2.438(2) 2_656 ? Cd1 Se1 2.6852(10) 2_656 ? Cd1 Pt1 3.3235(8) 2_656 ? P1 C1B 1.818(8) . ? P1 C1C 1.828(7) . ? P1 C1A 1.836(7) . ? P2 C1F 1.826(8) . ? P2 C1E 1.826(8) . ? P2 C1D 1.850(7) . ? C1A C2A 1.367(10) . ? C1A C6A 1.389(10) . ? C2A C3A 1.389(10) . ? C3A C4A 1.356(12) . ? C4A C5A 1.384(12) . ? C5A C6A 1.401(11) . ? C1B C6B 1.383(10) . ? C1B C2B 1.406(9) . ? C2B C3B 1.389(12) . ? C3B C4B 1.393(13) . ? C4B C5B 1.366(12) . ? C5B C6B 1.403(12) . ? C1C C2C 1.380(10) . ? C1C C6C 1.393(10) . ? C2C C3C 1.395(10) . ? C3C C4C 1.363(12) . ? C4C C5C 1.392(12) . ? C5C C6C 1.381(11) . ? C1D C6D 1.383(10) . ? C1D C2D 1.388(10) . ? C2D C3D 1.389(10) . ? C3D C4D 1.360(13) . ? C4D C5D 1.382(13) . ? C5D C6D 1.389(11) . ? C1E C2E 1.373(11) . ? C1E C6E 1.380(11) . ? C2E C3E 1.410(11) . ? C3E C4E 1.366(14) . ? C4E C5E 1.382(15) . ? C5E C6E 1.369(13) . ? C1F C2F 1.383(10) . ? C1F C6F 1.389(10) . ? C2F C3F 1.399(12) . ? C3F C4F 1.389(13) . ? C4F C5F 1.341(12) . ? C5F C6F 1.401(11) . ? C1S Cl2A 1.594(5) . ? C1S Cl1A 1.599(5) . ? C2S Cl1B 1.599(5) . ? C2S Cl2B 1.602(5) . ? 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 P1 Pt1 P2 99.13(6) . . ? P1 Pt1 Se1 91.13(5) . . ? P2 Pt1 Se1 169.60(5) . . ? P1 Pt1 Se1 174.08(5) . 2_656 ? P2 Pt1 Se1 86.69(5) . 2_656 ? Se1 Pt1 Se1 83.08(3) . 2_656 ? P1 Pt1 Cd1 122.43(5) . . ? P2 Pt1 Cd1 121.24(5) . . ? Se1 Pt1 Cd1 52.799(18) . . ? Se1 Pt1 Cd1 52.669(18) 2_656 . ? Pt1 Se1 Pt1 86.97(2) . 2_656 ? Pt1 Se1 Cd1 80.35(2) . . ? Pt1 Se1 Cd1 79.78(2) 2_656 . ? Cl1 Cd1 Cl1 113.20(14) . 2_656 ? Cl1 Cd1 Se1 114.16(7) . 2_656 ? Cl1 Cd1 Se1 117.51(7) 2_656 2_656 ? Cl1 Cd1 Se1 117.51(7) . . ? Cl1 Cd1 Se1 114.16(7) 2_656 . ? Se1 Cd1 Se1 75.38(4) 2_656 . ? Cl1 Cd1 Pt1 92.62(7) . . ? Cl1 Cd1 Pt1 154.11(7) 2_656 . ? Se1 Cd1 Pt1 47.547(19) 2_656 . ? Se1 Cd1 Pt1 46.851(19) . . ? Cl1 Cd1 Pt1 154.11(7) . 2_656 ? Cl1 Cd1 Pt1 92.61(7) 2_656 2_656 ? Se1 Cd1 Pt1 46.851(19) 2_656 2_656 ? Se1 Cd1 Pt1 47.547(19) . 2_656 ? Pt1 Cd1 Pt1 61.674(18) . 2_656 ? C1B P1 C1C 100.0(3) . . ? C1B P1 C1A 110.4(3) . . ? C1C P1 C1A 103.7(3) . . ? C1B P1 Pt1 114.8(2) . . ? C1C P1 Pt1 118.0(2) . . ? C1A P1 Pt1 109.1(2) . . ? C1F P2 C1E 105.9(4) . . ? C1F P2 C1D 103.8(3) . . ? C1E P2 C1D 100.8(3) . . ? C1F P2 Pt1 112.3(2) . . ? C1E P2 Pt1 110.8(3) . . ? C1D P2 Pt1 121.7(2) . . ? C2A C1A C6A 119.1(7) . . ? C2A C1A P1 116.6(6) . . ? C6A C1A P1 124.2(6) . . ? C1A C2A C3A 122.3(8) . . ? C4A C3A C2A 118.3(9) . . ? C3A C4A C5A 121.4(8) . . ? C4A C5A C6A 119.7(8) . . ? C1A C6A C5A 119.1(8) . . ? C6B C1B C2B 118.9(7) . . ? C6B C1B P1 118.6(6) . . ? C2B C1B P1 122.4(6) . . ? C3B C2B C1B 119.6(8) . . ? C2B C3B C4B 120.1(9) . . ? C5B C4B C3B 121.2(9) . . ? C4B C5B C6B 118.7(9) . . ? C1B C6B C5B 121.5(8) . . ? C2C C1C C6C 118.7(7) . . ? C2C C1C P1 122.7(6) . . ? C6C C1C P1 118.5(6) . . ? C1C C2C C3C 119.9(8) . . ? C4C C3C C2C 121.2(8) . . ? C3C C4C C5C 119.3(8) . . ? C6C C5C C4C 119.9(8) . . ? C5C C6C C1C 120.9(8) . . ? C6D C1D C2D 119.1(7) . . ? C6D C1D P2 120.8(6) . . ? C2D C1D P2 120.1(6) . . ? C1D C2D C3D 120.2(8) . . ? C4D C3D C2D 120.5(9) . . ? C3D C4D C5D 119.7(8) . . ? C4D C5D C6D 120.4(9) . . ? C1D C6D C5D 120.0(8) . . ? C2E C1E C6E 119.4(8) . . ? C2E C1E P2 117.7(6) . . ? C6E C1E P2 122.9(7) . . ? C1E C2E C3E 120.6(8) . . ? C4E C3E C2E 118.9(10) . . ? C3E C4E C5E 120.2(9) . . ? C6E C5E C4E 120.7(10) . . ? C5E C6E C1E 120.2(10) . . ? C2F C1F C6F 117.5(7) . . ? C2F C1F P2 122.6(6) . . ? C6F C1F P2 119.9(6) . . ? C1F C2F C3F 121.5(8) . . ? C4F C3F C2F 119.4(8) . . ? C5F C4F C3F 119.8(9) . . ? C4F C5F C6F 121.1(9) . . ? C1F C6F C5F 120.7(8) . . ? Cl2A C1S Cl1A 106.6(5) . . ? Cl1B C2S Cl2B 105.7(5) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.612 _refine_diff_density_min -1.920 _refine_diff_density_rms 0.210 data_055 _database_code_CSD 165972 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C73 H62 Cl2 F0 N2 O6 P4 Pb Pt2 Se2' _chemical_formula_weight 2013.32 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' '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' 'Se' 'Se' -0.0929 2.2259 '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' 'Pb' 'Pb' -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 '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 12.1770(2) _cell_length_b 16.8986(3) _cell_length_c 17.5281(3) _cell_angle_alpha 75.202(1) _cell_angle_beta 87.163(1) _cell_angle_gamma 89.219(1) _cell_volume 3482.9(1) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 7653 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'rectangular shape, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.920 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1924 _exptl_absorpt_coefficient_mu 7.685 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.4229 _exptl_absorpt_correction_T_max 0.6409 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16730 _diffrn_reflns_av_R_equivalents 0.0417 _diffrn_reflns_av_sigmaI/netI 0.1037 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11571 _reflns_number_gt 8176 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0210P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00011(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 11571 _refine_ls_number_parameters 830 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0892 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.0973 _refine_ls_wR_factor_gt 0.0853 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pb1 Pb 0.46196(4) 0.75659(3) 0.29231(3) 0.03961(14) Uani 1 1 d . . . Pt1 Pt 0.69938(3) 0.71838(2) 0.17164(2) 0.02165(11) Uani 1 1 d . . . Pt2 Pt 0.71888(3) 0.79358(2) 0.33384(2) 0.02031(11) Uani 1 1 d . . . Se1 Se 0.64173(9) 0.84720(6) 0.20178(6) 0.0270(3) Uani 1 1 d . . . Se2 Se 0.65313(9) 0.66305(6) 0.31405(6) 0.0282(3) Uani 1 1 d . . . P1 P 0.7409(2) 0.78120(16) 0.04244(15) 0.0250(6) Uani 1 1 d . . . P2 P 0.7423(2) 0.58603(15) 0.16871(15) 0.0248(6) Uani 1 1 d . . . P3 P 0.7694(2) 0.92587(15) 0.32698(15) 0.0237(6) Uani 1 1 d . . . P4 P 0.7995(2) 0.72573(15) 0.44765(14) 0.0222(6) Uani 1 1 d . . . N1 N 0.3265(10) 0.6878(9) 0.1755(9) 0.073(4) Uani 1 1 d . . . O1 O 0.4029(10) 0.7362(6) 0.1605(5) 0.075(3) Uani 1 1 d . . . O2 O 0.2927(11) 0.6630(9) 0.2462(9) 0.151(7) Uani 1 1 d . . . O3 O 0.2933(9) 0.6541(7) 0.1260(7) 0.105(4) Uani 1 1 d . . . N2 N 0.4262(8) 0.7703(6) 0.4729(6) 0.038(2) Uani 1 1 d . . . O4 O 0.4445(7) 0.7007(5) 0.4609(5) 0.056(2) Uani 1 1 d . . . O5 O 0.4457(7) 0.8316(5) 0.4169(4) 0.046(2) Uani 1 1 d . . . O6 O 0.3903(7) 0.7762(5) 0.5375(4) 0.052(2) Uani 1 1 d . . . C1A C 0.7194(9) 0.8915(6) 0.0092(5) 0.029(3) Uani 1 1 d . . . C2A C 0.7915(11) 0.9449(7) 0.0279(6) 0.044(3) Uani 1 1 d . . . H2A H 0.8511 0.9227 0.0585 0.053 Uiso 1 1 calc R . . C3A C 0.7817(13) 1.0282(7) 0.0048(7) 0.058(4) Uani 1 1 d . . . H3A H 0.8339 1.0622 0.0182 0.069 Uiso 1 1 calc R . . C4A C 0.6914(12) 1.0614(8) -0.0394(8) 0.055(4) Uani 1 1 d . . . H4A H 0.6826 1.1185 -0.0561 0.067 Uiso 1 1 calc R . . C5A C 0.6154(12) 1.0103(8) -0.0585(8) 0.060(4) Uani 1 1 d . . . H5A H 0.5552 1.0324 -0.0884 0.072 Uiso 1 1 calc R . . C6A C 0.6289(9) 0.9264(7) -0.0329(6) 0.040(3) Uani 1 1 d . . . H6A H 0.5756 0.8919 -0.0442 0.048 Uiso 1 1 calc R . . C1B C 0.8860(10) 0.7750(6) 0.0142(6) 0.034(3) Uani 1 1 d . . . C2B C 0.9264(11) 0.8038(7) -0.0652(7) 0.049(3) Uani 1 1 d . . . H2B H 0.8785 0.8278 -0.1051 0.058 Uiso 1 1 calc R . . C3B C 1.0372(12) 0.7963(8) -0.0831(8) 0.063(4) Uani 1 1 d . . . H3B H 1.0639 0.8125 -0.1360 0.076 Uiso 1 1 calc R . . C4B C 1.1075(12) 0.7659(8) -0.0256(9) 0.064(4) Uani 1 1 d . . . H4B H 1.1829 0.7628 -0.0389 0.077 Uiso 1 1 calc R . . C5B C 1.0706(11) 0.7393(7) 0.0525(8) 0.053(3) Uani 1 1 d . . . H5B H 1.1199 0.7172 0.0920 0.064 Uiso 1 1 calc R . . C6B C 0.9600(10) 0.7457(6) 0.0713(7) 0.038(3) Uani 1 1 d . . . H6B H 0.9348 0.7295 0.1245 0.046 Uiso 1 1 calc R . . C1C C 0.6586(9) 0.7378(6) -0.0201(6) 0.031(3) Uani 1 1 d . . . C2C C 0.6969(10) 0.7109(6) -0.0847(6) 0.039(3) Uani 1 1 d . . . H2C H 0.7718 0.7176 -0.1006 0.047 Uiso 1 1 calc R . . C3C C 0.6299(12) 0.6751(7) -0.1260(6) 0.046(3) Uani 1 1 d . . . H3C H 0.6592 0.6561 -0.1687 0.055 Uiso 1 1 calc R . . C4C C 0.5179(12) 0.6666(7) -0.1054(7) 0.051(4) Uani 1 1 d . . . H4C H 0.4708 0.6429 -0.1341 0.061 Uiso 1 1 calc R . . C5C C 0.4775(11) 0.6943(6) -0.0406(7) 0.047(3) Uani 1 1 d . . . H5CA H 0.4022 0.6895 -0.0256 0.056 Uiso 1 1 calc R . . C6C C 0.5476(10) 0.7287(6) 0.0010(6) 0.036(3) Uani 1 1 d . . . H6C H 0.5195 0.7464 0.0447 0.043 Uiso 1 1 calc R . . C1D C 0.7620(9) 0.5551(5) 0.0749(5) 0.023(2) Uani 1 1 d . . . C2D C 0.8621(10) 0.5691(6) 0.0332(6) 0.037(3) Uani 1 1 d . . . H2D H 0.9184 0.5960 0.0515 0.044 Uiso 1 1 calc R . . C3D C 0.8793(11) 0.5437(7) -0.0353(7) 0.049(3) Uani 1 1 d . . . H3D H 0.9473 0.5544 -0.0637 0.058 Uiso 1 1 calc R . . C4D C 0.8012(11) 0.5042(7) -0.0619(7) 0.047(3) Uani 1 1 d . . . H4D H 0.8153 0.4864 -0.1080 0.056 Uiso 1 1 calc R . . C5D C 0.6995(11) 0.4894(7) -0.0219(6) 0.046(3) Uani 1 1 d . . . H5D H 0.6440 0.4629 -0.0413 0.055 Uiso 1 1 calc R . . C6D C 0.6807(10) 0.5145(6) 0.0476(6) 0.036(3) Uani 1 1 d . . . H6D H 0.6126 0.5037 0.0759 0.043 Uiso 1 1 calc R . . C1E C 0.8674(8) 0.5478(6) 0.2153(5) 0.023(2) Uani 1 1 d . . . C2E C 0.9107(10) 0.4701(6) 0.2127(7) 0.044(3) Uani 1 1 d . . . H2E H 0.8724 0.4366 0.1877 0.053 Uiso 1 1 calc R . . C3E C 1.0101(11) 0.4432(8) 0.2471(8) 0.054(4) Uani 1 1 d . . . H3E H 1.0365 0.3908 0.2466 0.065 Uiso 1 1 calc R . . C4E C 1.0689(11) 0.4905(7) 0.2809(7) 0.049(4) Uani 1 1 d . . . H4E H 1.1360 0.4715 0.3031 0.059 Uiso 1 1 calc R . . C5E C 1.0307(10) 0.5668(8) 0.2829(6) 0.049(3) Uani 1 1 d . . . H5E H 1.0729 0.6007 0.3051 0.058 Uiso 1 1 calc R . . C6E C 0.9306(9) 0.5940(7) 0.2523(6) 0.036(3) Uani 1 1 d . . . H6E H 0.9042 0.6452 0.2566 0.043 Uiso 1 1 calc R . . C1F C 0.6311(9) 0.5211(5) 0.2222(6) 0.025(3) Uani 1 1 d . . . C2F C 0.6486(10) 0.4574(6) 0.2876(6) 0.035(3) Uani 1 1 d . . . H2F H 0.7202 0.4456 0.3049 0.042 Uiso 1 1 calc R . . C3F C 0.5614(13) 0.4109(8) 0.3277(7) 0.058(4) Uani 1 1 d . . . H3F H 0.5742 0.3683 0.3726 0.069 Uiso 1 1 calc R . . C4F C 0.4578(12) 0.4258(8) 0.3033(8) 0.054(4) Uani 1 1 d . . . H4F H 0.3993 0.3928 0.3302 0.065 Uiso 1 1 calc R . . C5F C 0.4385(11) 0.4897(8) 0.2387(7) 0.054(4) Uani 1 1 d . . . H5F H 0.3665 0.5008 0.2217 0.064 Uiso 1 1 calc R . . C6F C 0.5249(10) 0.5375(7) 0.1987(6) 0.038(3) Uani 1 1 d . . . H6F H 0.5112 0.5816 0.1552 0.046 Uiso 1 1 calc R . . C1G C 0.9003(8) 0.9528(6) 0.2715(6) 0.025(2) Uani 1 1 d . . . C2G C 0.9675(10) 1.0127(7) 0.2856(6) 0.038(3) Uani 1 1 d . . . H2G H 0.9456 1.0408 0.3237 0.046 Uiso 1 1 calc R . . C3G C 1.0676(10) 1.0310(7) 0.2429(6) 0.047(3) Uani 1 1 d . . . H3G H 1.1132 1.0715 0.2526 0.057 Uiso 1 1 calc R . . C4G C 1.1004(10) 0.9909(8) 0.1873(7) 0.048(3) Uani 1 1 d . . . H4G H 1.1681 1.0038 0.1589 0.057 Uiso 1 1 calc R . . C5G C 1.0343(11) 0.9318(7) 0.1728(7) 0.050(3) Uani 1 1 d . . . H5G H 1.0571 0.9039 0.1347 0.060 Uiso 1 1 calc R . . C6G C 0.9346(9) 0.9128(6) 0.2140(6) 0.037(3) Uani 1 1 d . . . H6G H 0.8894 0.8727 0.2032 0.044 Uiso 1 1 calc R . . C1H C 0.6693(9) 0.9981(6) 0.2744(6) 0.027(3) Uani 1 1 d . . . C2H C 0.6988(9) 1.0611(6) 0.2077(6) 0.032(3) Uani 1 1 d . . . H2H H 0.7726 1.0678 0.1889 0.039 Uiso 1 1 calc R . . C3H C 0.6193(11) 1.1129(7) 0.1700(7) 0.043(3) Uani 1 1 d . . . H3H H 0.6391 1.1546 0.1248 0.052 Uiso 1 1 calc R . . C4H C 0.5129(11) 1.1049(7) 0.1970(7) 0.044(3) Uani 1 1 d . . . H4H H 0.4598 1.1419 0.1714 0.053 Uiso 1 1 calc R . . C5H C 0.4823(9) 1.0428(7) 0.2619(7) 0.038(3) Uani 1 1 d . . . H5H H 0.4084 1.0369 0.2806 0.045 Uiso 1 1 calc R . . C6H C 0.5601(9) 0.9896(6) 0.2990(6) 0.033(3) Uani 1 1 d . . . H6H H 0.5384 0.9462 0.3423 0.039 Uiso 1 1 calc R . . C1I C 0.7861(9) 0.9595(5) 0.4170(6) 0.025(2) Uani 1 1 d . . . C2I C 0.7094(10) 1.0116(6) 0.4410(6) 0.039(3) Uani 1 1 d . . . H2I H 0.6496 1.0323 0.4100 0.046 Uiso 1 1 calc R . . C3I C 0.7236(11) 1.0324(7) 0.5126(6) 0.045(3) Uani 1 1 d . . . H3I H 0.6736 1.0683 0.5290 0.054 Uiso 1 1 calc R . . C4I C 0.8095(11) 1.0011(7) 0.5588(7) 0.049(3) Uani 1 1 d . . . H4I H 0.8170 1.0143 0.6072 0.059 Uiso 1 1 calc R . . C5I C 0.8856(10) 0.9494(6) 0.5339(6) 0.040(3) Uani 1 1 d . . . H5I H 0.9450 0.9279 0.5651 0.048 Uiso 1 1 calc R . . C6I C 0.8726(9) 0.9303(6) 0.4628(6) 0.034(3) Uani 1 1 d . . . H6I H 0.9247 0.8964 0.4455 0.041 Uiso 1 1 calc R . . C1J C 0.9480(8) 0.7420(5) 0.4338(6) 0.026(2) Uani 1 1 d . . . C2J C 0.9938(10) 0.7511(6) 0.3583(6) 0.039(3) Uani 1 1 d . . . H2J H 0.9481 0.7464 0.3180 0.047 Uiso 1 1 calc R . . C3J C 1.1027(10) 0.7664(7) 0.3405(7) 0.049(3) Uani 1 1 d . . . H3J H 1.1321 0.7703 0.2891 0.059 Uiso 1 1 calc R . . C4J C 1.1706(10) 0.7765(7) 0.3995(7) 0.048(3) Uani 1 1 d . . . H4J H 1.2452 0.7896 0.3872 0.057 Uiso 1 1 calc R . . C5J C 1.1294(10) 0.7674(8) 0.4728(7) 0.055(4) Uani 1 1 d . . . H5J H 1.1759 0.7725 0.5125 0.066 Uiso 1 1 calc R . . C6J C 1.0171(9) 0.7502(7) 0.4919(6) 0.039(3) Uani 1 1 d . . . H6J H 0.9889 0.7443 0.5440 0.047 Uiso 1 1 calc R . . C1K C 0.7524(9) 0.7510(6) 0.5400(5) 0.026(2) Uani 1 1 d . . . C2K C 0.7997(9) 0.7165(6) 0.6105(6) 0.030(3) Uani 1 1 d . . . H2K H 0.8574 0.6787 0.6119 0.037 Uiso 1 1 calc R . . C3K C 0.7640(10) 0.7364(7) 0.6791(6) 0.043(3) Uani 1 1 d . . . H3K H 0.7969 0.7131 0.7271 0.052 Uiso 1 1 calc R . . C4K C 0.6781(10) 0.7921(7) 0.6752(6) 0.045(3) Uani 1 1 d . . . H4K H 0.6545 0.8080 0.7210 0.054 Uiso 1 1 calc R . . C5K C 0.6277(10) 0.8236(7) 0.6074(6) 0.042(3) Uani 1 1 d . . . H5K H 0.5672 0.8587 0.6073 0.051 Uiso 1 1 calc R . . C6K C 0.6637(9) 0.8052(6) 0.5382(6) 0.032(3) Uani 1 1 d . . . H6K H 0.6295 0.8284 0.4907 0.038 Uiso 1 1 calc R . . C1L C 0.7825(9) 0.6149(6) 0.4762(6) 0.032(3) Uani 1 1 d . . . C2L C 0.6800(10) 0.5840(6) 0.5068(6) 0.040(3) Uani 1 1 d . . . H2L H 0.6224 0.6195 0.5139 0.048 Uiso 1 1 calc R . . C3L C 0.6639(11) 0.4999(7) 0.5266(7) 0.050(4) Uani 1 1 d . . . H3L H 0.5963 0.4779 0.5501 0.061 Uiso 1 1 calc R . . C4L C 0.7473(12) 0.4484(8) 0.5118(8) 0.060(4) Uani 1 1 d . . . H4L H 0.7354 0.3916 0.5246 0.072 Uiso 1 1 calc R . . C5L C 0.8446(11) 0.4791(7) 0.4794(8) 0.053(4) Uani 1 1 d . . . H5L H 0.8995 0.4435 0.4681 0.063 Uiso 1 1 calc R . . C6L C 0.8657(10) 0.5625(6) 0.4623(6) 0.039(3) Uani 1 1 d . . . H6L H 0.9353 0.5832 0.4416 0.047 Uiso 1 1 calc R . . C1S C 0.2371(15) 0.7675(10) 0.7017(9) 0.100(6) Uani 1 1 d . . . H1SA H 0.2724 0.7395 0.6645 0.120 Uiso 1 1 calc R . . H1SB H 0.2724 0.8210 0.6933 0.120 Uiso 1 1 calc R . . Cl1 Cl 0.0978(5) 0.7818(3) 0.6825(3) 0.1006(15) Uani 1 1 d . . . Cl2 Cl 0.2570(4) 0.7106(3) 0.7976(3) 0.0932(14) 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 Pb1 0.0259(3) 0.0602(3) 0.0379(3) -0.0226(2) 0.0017(2) 0.0002(2) Pt1 0.0240(3) 0.0215(2) 0.0204(2) -0.00726(17) -0.00031(18) 0.00127(17) Pt2 0.0208(2) 0.0206(2) 0.0206(2) -0.00750(17) -0.00013(17) 0.00085(17) Se1 0.0340(7) 0.0240(6) 0.0249(5) -0.0093(5) -0.0058(5) 0.0071(5) Se2 0.0377(7) 0.0244(6) 0.0233(5) -0.0082(5) 0.0026(5) -0.0052(5) P1 0.0283(17) 0.0254(15) 0.0218(14) -0.0068(12) -0.0010(12) 0.0016(12) P2 0.0297(18) 0.0218(14) 0.0232(14) -0.0068(12) 0.0001(12) 0.0023(12) P3 0.0251(17) 0.0232(14) 0.0235(14) -0.0070(12) -0.0023(12) 0.0006(12) P4 0.0199(16) 0.0251(14) 0.0218(14) -0.0061(12) -0.0018(12) -0.0005(12) N1 0.025(8) 0.119(12) 0.100(11) -0.074(10) -0.006(8) 0.008(7) O1 0.082(9) 0.106(9) 0.047(6) -0.040(6) 0.004(6) -0.006(7) O2 0.131(13) 0.188(14) 0.180(13) -0.144(12) 0.093(11) -0.098(10) O3 0.068(8) 0.139(10) 0.150(10) -0.109(9) -0.053(7) 0.035(7) N2 0.023(6) 0.049(7) 0.048(7) -0.018(6) -0.010(5) -0.003(5) O4 0.064(7) 0.039(5) 0.062(6) -0.007(5) 0.004(5) 0.005(5) O5 0.058(6) 0.039(5) 0.036(5) -0.003(4) 0.012(4) -0.002(4) O6 0.052(6) 0.069(6) 0.034(5) -0.016(4) 0.009(4) 0.008(5) C1A 0.040(8) 0.027(6) 0.021(6) -0.009(5) 0.008(5) 0.005(5) C2A 0.071(10) 0.037(7) 0.023(6) -0.006(5) 0.007(6) -0.014(6) C3A 0.096(13) 0.027(7) 0.047(8) -0.006(6) 0.020(8) -0.010(7) C4A 0.066(11) 0.035(8) 0.058(9) -0.006(7) 0.037(8) -0.002(7) C5A 0.045(10) 0.060(9) 0.067(9) -0.004(8) 0.009(8) 0.020(8) C6A 0.031(8) 0.047(8) 0.041(7) -0.010(6) -0.006(6) 0.004(6) C1B 0.042(8) 0.019(6) 0.040(7) -0.006(5) 0.006(6) -0.003(5) C2B 0.056(10) 0.039(7) 0.050(8) -0.009(6) 0.001(7) 0.006(6) C3B 0.044(10) 0.083(11) 0.059(9) -0.017(8) 0.021(8) -0.001(8) C4B 0.030(9) 0.074(10) 0.087(11) -0.020(9) 0.015(9) -0.010(7) C5B 0.045(9) 0.053(8) 0.062(9) -0.014(7) -0.011(7) -0.004(7) C6B 0.036(8) 0.037(7) 0.037(7) 0.000(6) 0.001(6) 0.005(6) C1C 0.036(8) 0.031(6) 0.021(6) -0.001(5) 0.002(5) 0.000(5) C2C 0.047(8) 0.039(7) 0.035(7) -0.014(6) 0.000(6) -0.002(6) C3C 0.075(11) 0.037(7) 0.030(7) -0.016(6) -0.008(7) -0.006(7) C4C 0.083(12) 0.035(7) 0.038(7) -0.008(6) -0.034(7) 0.000(7) C5C 0.052(9) 0.028(7) 0.051(8) 0.006(6) -0.008(7) -0.012(6) C6C 0.048(9) 0.024(6) 0.037(7) -0.009(5) -0.012(6) 0.004(6) C1D 0.029(7) 0.018(5) 0.020(5) -0.003(4) -0.004(5) 0.007(5) C2D 0.042(8) 0.037(7) 0.032(6) -0.009(5) 0.003(6) 0.008(6) C3D 0.054(10) 0.053(8) 0.041(7) -0.020(6) 0.014(7) 0.004(7) C4D 0.053(10) 0.052(8) 0.041(7) -0.023(6) -0.003(7) 0.013(7) C5D 0.055(9) 0.040(7) 0.046(7) -0.017(6) -0.003(7) -0.011(6) C6D 0.042(8) 0.038(7) 0.028(6) -0.012(5) 0.011(6) 0.001(6) C1E 0.029(7) 0.022(5) 0.014(5) 0.001(4) -0.002(5) 0.016(5) C2E 0.045(9) 0.028(6) 0.061(8) -0.017(6) 0.004(7) 0.004(6) C3E 0.040(9) 0.045(8) 0.072(9) -0.009(7) 0.004(8) 0.015(7) C4E 0.042(9) 0.046(8) 0.048(8) 0.004(7) 0.007(7) 0.017(7) C5E 0.037(8) 0.067(9) 0.039(7) -0.005(7) -0.020(6) 0.004(7) C6E 0.035(8) 0.038(7) 0.034(6) -0.005(5) -0.004(6) 0.008(6) C1F 0.035(7) 0.012(5) 0.029(6) -0.005(5) 0.007(5) 0.000(5) C2F 0.041(8) 0.031(6) 0.032(6) -0.008(5) 0.011(6) 0.001(5) C3F 0.071(12) 0.053(9) 0.043(8) -0.005(7) 0.014(8) 0.004(8) C4F 0.064(11) 0.048(8) 0.053(9) -0.020(7) 0.021(8) -0.023(7) C5F 0.048(9) 0.067(9) 0.054(8) -0.033(8) 0.013(7) -0.017(7) C6F 0.040(8) 0.045(7) 0.032(6) -0.013(6) 0.000(6) 0.001(6) C1G 0.019(6) 0.028(6) 0.028(6) -0.006(5) -0.002(5) 0.003(5) C2G 0.037(8) 0.042(7) 0.032(6) -0.005(6) -0.010(6) -0.003(6) C3G 0.038(8) 0.064(9) 0.033(7) 0.003(6) -0.007(6) -0.025(7) C4G 0.036(8) 0.068(9) 0.033(7) -0.002(7) 0.005(6) -0.007(7) C5G 0.058(10) 0.049(8) 0.044(7) -0.017(6) 0.010(7) -0.003(7) C6G 0.030(7) 0.041(7) 0.041(7) -0.013(6) 0.004(6) -0.003(5) C1H 0.030(7) 0.027(6) 0.031(6) -0.017(5) -0.011(5) 0.005(5) C2H 0.032(7) 0.031(6) 0.035(6) -0.010(5) 0.000(5) 0.009(5) C3H 0.050(9) 0.035(7) 0.040(7) -0.002(6) -0.007(6) 0.004(6) C4H 0.053(9) 0.042(7) 0.039(7) -0.010(6) -0.014(6) 0.023(7) C5H 0.027(7) 0.041(7) 0.051(8) -0.022(6) -0.001(6) 0.004(6) C6H 0.027(7) 0.030(6) 0.039(7) -0.006(5) -0.002(6) 0.004(5) C1I 0.031(7) 0.017(5) 0.030(6) -0.010(5) 0.002(5) -0.012(5) C2I 0.050(9) 0.032(6) 0.033(6) -0.006(5) -0.005(6) 0.010(6) C3I 0.075(11) 0.037(7) 0.030(7) -0.022(6) 0.004(7) 0.007(7) C4I 0.070(10) 0.051(8) 0.034(7) -0.020(6) -0.019(7) -0.016(7) C5I 0.055(9) 0.033(7) 0.034(7) -0.008(6) -0.017(6) -0.007(6) C6I 0.035(8) 0.027(6) 0.037(7) 0.000(5) -0.006(6) -0.005(5) C1J 0.027(7) 0.018(5) 0.034(6) -0.011(5) -0.007(5) 0.009(5) C2J 0.037(8) 0.042(7) 0.042(7) -0.020(6) -0.005(6) 0.002(6) C3J 0.039(9) 0.067(9) 0.039(7) -0.010(7) 0.007(7) 0.010(7) C4J 0.021(7) 0.063(9) 0.059(9) -0.018(7) 0.002(7) 0.003(6) C5J 0.035(9) 0.084(10) 0.049(8) -0.021(7) -0.003(7) -0.001(7) C6J 0.028(8) 0.059(8) 0.032(6) -0.016(6) 0.003(6) 0.006(6) C1K 0.030(7) 0.025(6) 0.022(6) -0.003(5) -0.003(5) -0.006(5) C2K 0.025(7) 0.031(6) 0.033(6) -0.006(5) -0.001(5) 0.005(5) C3K 0.045(9) 0.057(8) 0.024(6) -0.005(6) 0.001(6) 0.002(7) C4K 0.055(9) 0.048(8) 0.029(7) -0.010(6) 0.019(6) -0.002(7) C5K 0.049(9) 0.045(7) 0.031(7) -0.011(6) 0.013(6) 0.008(6) C6K 0.035(7) 0.023(6) 0.031(6) 0.003(5) 0.001(5) -0.002(5) C1L 0.037(7) 0.024(6) 0.028(6) 0.002(5) 0.003(5) 0.002(5) C2L 0.040(8) 0.028(6) 0.053(8) -0.010(6) 0.003(6) -0.011(6) C3L 0.048(9) 0.040(8) 0.056(8) 0.000(6) 0.013(7) -0.029(6) C4L 0.058(11) 0.038(8) 0.087(11) -0.019(8) -0.025(9) 0.003(7) C5L 0.039(9) 0.029(7) 0.095(11) -0.021(7) -0.015(8) 0.017(6) C6L 0.041(8) 0.029(6) 0.050(7) -0.013(6) -0.012(6) 0.011(6) C1S 0.110(17) 0.101(14) 0.097(13) -0.045(11) 0.035(13) -0.025(12) Cl1 0.138(5) 0.087(3) 0.088(3) -0.038(3) -0.034(3) 0.014(3) Cl2 0.098(4) 0.081(3) 0.115(3) -0.049(3) -0.032(3) 0.005(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 Pb1 O1 2.559(9) . ? Pb1 Se2 2.7825(12) . ? Pb1 O5 2.790(7) . ? Pb1 Se1 2.8567(12) . ? Pb1 O4 2.860(8) . ? Pb1 O2 2.883(12) . ? Pb1 Pt2 3.3495(6) . ? Pt1 P1 2.277(3) . ? Pt1 P2 2.302(3) . ? Pt1 Se1 2.4535(10) . ? Pt1 Se2 2.4710(10) . ? Pt2 P4 2.292(3) . ? Pt2 P3 2.298(3) . ? Pt2 Se2 2.4685(11) . ? Pt2 Se1 2.4864(11) . ? P1 C1C 1.812(11) . ? P1 C1B 1.819(11) . ? P1 C1A 1.825(10) . ? P2 C1E 1.798(10) . ? P2 C1F 1.818(10) . ? P2 C1D 1.852(9) . ? P3 C1H 1.822(10) . ? P3 C1G 1.826(10) . ? P3 C1I 1.829(10) . ? P4 C1L 1.823(10) . ? P4 C1J 1.829(11) . ? P4 C1K 1.840(9) . ? N1 O1 1.221(14) . ? N1 O3 1.237(14) . ? N1 O2 1.254(16) . ? N2 O6 1.222(10) . ? N2 O5 1.248(10) . ? N2 O4 1.262(11) . ? C1A C2A 1.376(15) . ? C1A C6A 1.394(14) . ? C2A C3A 1.366(14) . ? C3A C4A 1.404(18) . ? C4A C5A 1.383(19) . ? C5A C6A 1.385(15) . ? C1B C6B 1.372(15) . ? C1B C2B 1.418(14) . ? C2B C3B 1.381(16) . ? C3B C4B 1.350(18) . ? C4B C5B 1.381(16) . ? C5B C6B 1.380(15) . ? C1C C2C 1.383(13) . ? C1C C6C 1.383(15) . ? C2C C3C 1.362(16) . ? C3C C4C 1.393(17) . ? C4C C5C 1.400(15) . ? C5C C6C 1.374(16) . ? C1D C2D 1.381(13) . ? C1D C6D 1.383(15) . ? C2D C3D 1.380(14) . ? C3D C4D 1.338(17) . ? C4D C5D 1.385(15) . ? C5D C6D 1.395(13) . ? C1E C6E 1.395(15) . ? C1E C2E 1.419(13) . ? C2E C3E 1.397(17) . ? C3E C4E 1.342(18) . ? C4E C5E 1.373(15) . ? C5E C6E 1.381(15) . ? C1F C6F 1.379(15) . ? C1F C2F 1.381(13) . ? C2F C3F 1.380(15) . ? C3F C4F 1.352(18) . ? C4F C5F 1.378(16) . ? C5F C6F 1.383(15) . ? C1G C2G 1.387(15) . ? C1G C6G 1.394(13) . ? C2G C3G 1.395(14) . ? C3G C4G 1.363(15) . ? C4G C5G 1.372(17) . ? C5G C6G 1.380(15) . ? C1H C6H 1.375(14) . ? C1H C2H 1.401(13) . ? C2H C3H 1.373(14) . ? C3H C4H 1.354(15) . ? C4H C5H 1.377(14) . ? C5H C6H 1.365(14) . ? C1I C6I 1.366(14) . ? C1I C2I 1.398(13) . ? C2I C3I 1.406(14) . ? C3I C4I 1.371(16) . ? C4I C5I 1.394(15) . ? C5I C6I 1.382(14) . ? C1J C2J 1.382(13) . ? C1J C6J 1.386(14) . ? C2J C3J 1.361(15) . ? C3J C4J 1.399(16) . ? C4J C5J 1.328(14) . ? C5J C6J 1.408(15) . ? C1K C2K 1.376(13) . ? C1K C6K 1.402(13) . ? C2K C3K 1.378(13) . ? C3K C4K 1.390(15) . ? C4K C5K 1.346(15) . ? C5K C6K 1.377(13) . ? C1L C2L 1.387(14) . ? C1L C6L 1.390(13) . ? C2L C3L 1.388(14) . ? C3L C4L 1.386(16) . ? C4L C5L 1.339(16) . ? C5L C6L 1.389(15) . ? C1S Cl2 1.736(17) . ? C1S Cl1 1.748(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Pb1 Se2 101.2(2) . . ? O1 Pb1 O5 152.7(3) . . ? Se2 Pb1 O5 105.68(17) . . ? O1 Pb1 Se1 85.4(3) . . ? Se2 Pb1 Se1 69.99(3) . . ? O5 Pb1 Se1 99.61(16) . . ? O1 Pb1 O4 146.7(3) . . ? Se2 Pb1 O4 81.70(17) . . ? O5 Pb1 O4 44.7(2) . . ? Se1 Pb1 O4 125.61(19) . . ? O1 Pb1 O2 45.3(3) . . ? Se2 Pb1 O2 108.7(3) . . ? O5 Pb1 O2 126.2(3) . . ? Se1 Pb1 O2 130.5(3) . . ? O4 Pb1 O2 102.0(4) . . ? O1 Pb1 Pt2 125.6(2) . . ? Se2 Pb1 Pt2 46.34(2) . . ? O5 Pb1 Pt2 72.99(17) . . ? Se1 Pb1 Pt2 46.40(2) . . ? O4 Pb1 Pt2 80.40(18) . . ? O2 Pb1 Pt2 154.7(3) . . ? P1 Pt1 P2 98.58(9) . . ? P1 Pt1 Se1 92.66(7) . . ? P2 Pt1 Se1 168.73(7) . . ? P1 Pt1 Se2 174.66(7) . . ? P2 Pt1 Se2 86.66(7) . . ? Se1 Pt1 Se2 82.12(3) . . ? P4 Pt2 P3 100.39(9) . . ? P4 Pt2 Se2 90.84(7) . . ? P3 Pt2 Se2 168.55(7) . . ? P4 Pt2 Se1 170.33(7) . . ? P3 Pt2 Se1 87.09(7) . . ? Se2 Pt2 Se1 81.51(4) . . ? P4 Pt2 Pb1 123.30(7) . . ? P3 Pt2 Pb1 119.02(7) . . ? Se2 Pt2 Pb1 54.64(3) . . ? Se1 Pt2 Pb1 56.30(3) . . ? Pt1 Se1 Pt2 87.53(3) . . ? Pt1 Se1 Pb1 86.36(3) . . ? Pt2 Se1 Pb1 77.30(3) . . ? Pt2 Se2 Pt1 87.54(3) . . ? Pt2 Se2 Pb1 79.02(3) . . ? Pt1 Se2 Pb1 87.68(3) . . ? C1C P1 C1B 109.8(5) . . ? C1C P1 C1A 105.0(5) . . ? C1B P1 C1A 100.2(5) . . ? C1C P1 Pt1 109.7(3) . . ? C1B P1 Pt1 113.4(4) . . ? C1A P1 Pt1 118.0(3) . . ? C1E P2 C1F 107.2(5) . . ? C1E P2 C1D 100.5(4) . . ? C1F P2 C1D 104.2(5) . . ? C1E P2 Pt1 114.4(3) . . ? C1F P2 Pt1 107.2(3) . . ? C1D P2 Pt1 122.2(3) . . ? C1H P3 C1G 105.7(5) . . ? C1H P3 C1I 103.2(4) . . ? C1G P3 C1I 103.5(5) . . ? C1H P3 Pt2 110.7(3) . . ? C1G P3 Pt2 111.8(3) . . ? C1I P3 Pt2 120.7(3) . . ? C1L P4 C1J 105.0(5) . . ? C1L P4 C1K 100.5(4) . . ? C1J P4 C1K 108.5(5) . . ? C1L P4 Pt2 115.9(4) . . ? C1J P4 Pt2 108.5(3) . . ? C1K P4 Pt2 117.6(3) . . ? O1 N1 O3 122.2(15) . . ? O1 N1 O2 117.6(13) . . ? O3 N1 O2 119.3(16) . . ? N1 O1 Pb1 107.1(9) . . ? N1 O2 Pb1 89.9(9) . . ? O6 N2 O5 122.0(10) . . ? O6 N2 O4 120.2(10) . . ? O5 N2 O4 117.8(9) . . ? N2 O4 Pb1 95.7(6) . . ? N2 O5 Pb1 99.6(6) . . ? C2A C1A C6A 116.4(10) . . ? C2A C1A P1 120.4(9) . . ? C6A C1A P1 123.1(9) . . ? C3A C2A C1A 124.0(13) . . ? C2A C3A C4A 118.1(14) . . ? C5A C4A C3A 120.2(13) . . ? C4A C5A C6A 119.3(13) . . ? C5A C6A C1A 121.9(12) . . ? C6B C1B C2B 118.4(11) . . ? C6B C1B P1 119.7(8) . . ? C2B C1B P1 121.8(9) . . ? C3B C2B C1B 119.1(12) . . ? C4B C3B C2B 120.8(13) . . ? C3B C4B C5B 121.1(13) . . ? C6B C5B C4B 118.8(13) . . ? C1B C6B C5B 121.6(11) . . ? C2C C1C C6C 117.5(11) . . ? C2C C1C P1 126.2(9) . . ? C6C C1C P1 116.3(8) . . ? C3C C2C C1C 122.3(12) . . ? C2C C3C C4C 120.2(11) . . ? C3C C4C C5C 118.3(11) . . ? C6C C5C C4C 120.1(12) . . ? C5C C6C C1C 121.6(11) . . ? C2D C1D C6D 119.0(9) . . ? C2D C1D P2 119.3(8) . . ? C6D C1D P2 121.6(8) . . ? C3D C2D C1D 120.0(11) . . ? C4D C3D C2D 121.3(12) . . ? C3D C4D C5D 120.4(11) . . ? C4D C5D C6D 119.1(12) . . ? C1D C6D C5D 120.2(10) . . ? C6E C1E C2E 116.0(10) . . ? C6E C1E P2 122.4(7) . . ? C2E C1E P2 121.5(8) . . ? C3E C2E C1E 120.2(11) . . ? C4E C3E C2E 121.5(12) . . ? C3E C4E C5E 119.9(13) . . ? C4E C5E C6E 120.1(12) . . ? C5E C6E C1E 122.2(11) . . ? C6F C1F C2F 118.5(10) . . ? C6F C1F P2 119.2(8) . . ? C2F C1F P2 122.2(9) . . ? C3F C2F C1F 120.3(12) . . ? C4F C3F C2F 121.0(12) . . ? C3F C4F C5F 119.5(13) . . ? C4F C5F C6F 120.0(13) . . ? C1F C6F C5F 120.5(11) . . ? C2G C1G C6G 118.8(10) . . ? C2G C1G P3 121.1(8) . . ? C6G C1G P3 120.1(8) . . ? C1G C2G C3G 119.6(10) . . ? C4G C3G C2G 121.0(11) . . ? C3G C4G C5G 119.8(11) . . ? C4G C5G C6G 120.4(11) . . ? C5G C6G C1G 120.5(11) . . ? C6H C1H C2H 118.2(10) . . ? C6H C1H P3 119.5(8) . . ? C2H C1H P3 122.3(8) . . ? C3H C2H C1H 119.6(10) . . ? C4H C3H C2H 121.0(11) . . ? C3H C4H C5H 120.0(11) . . ? C6H C5H C4H 119.6(11) . . ? C5H C6H C1H 121.5(10) . . ? C6I C1I C2I 119.8(9) . . ? C6I C1I P3 119.1(8) . . ? C2I C1I P3 121.0(9) . . ? C1I C2I C3I 118.5(11) . . ? C4I C3I C2I 120.9(11) . . ? C3I C4I C5I 119.9(10) . . ? C6I C5I C4I 119.1(11) . . ? C1I C6I C5I 121.7(11) . . ? C2J C1J C6J 117.7(10) . . ? C2J C1J P4 117.0(8) . . ? C6J C1J P4 125.2(8) . . ? C3J C2J C1J 122.2(12) . . ? C2J C3J C4J 119.4(11) . . ? C5J C4J C3J 119.9(12) . . ? C4J C5J C6J 121.0(13) . . ? C1J C6J C5J 119.9(10) . . ? C2K C1K C6K 119.6(9) . . ? C2K C1K P4 121.8(8) . . ? C6K C1K P4 118.6(8) . . ? C1K C2K C3K 121.1(10) . . ? C2K C3K C4K 118.1(11) . . ? C5K C4K C3K 121.4(10) . . ? C4K C5K C6K 121.0(11) . . ? C5K C6K C1K 118.7(10) . . ? C2L C1L C6L 120.3(10) . . ? C2L C1L P4 117.7(8) . . ? C6L C1L P4 121.8(9) . . ? C1L C2L C3L 118.8(11) . . ? C4L C3L C2L 120.2(12) . . ? C5L C4L C3L 120.4(12) . . ? C4L C5L C6L 121.1(11) . . ? C5L C6L C1L 119.0(12) . . ? Cl2 C1S Cl1 112.2(8) . . ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 1.206 _refine_diff_density_min -1.354 _refine_diff_density_rms 0.194 data_1004 _database_code_CSD 165973 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H62 Cl2 O8 P4 Pt2 Se2' _chemical_formula_weight 1798.10 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' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 '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 12.8006(12) _cell_length_b 13.6942(12) _cell_length_c 24.217(2) _cell_angle_alpha 103.072(2) _cell_angle_beta 93.836(2) _cell_angle_gamma 114.111(2) _cell_volume 3713.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 6822 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 23.3 _exptl_crystal_description 'mulfaceted block, cut' _exptl_crystal_colour orange _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.608 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1752 _exptl_absorpt_coefficient_mu 4.952 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.3783 _exptl_absorpt_correction_T_max 0.5642 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30240 _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_sigmaI/netI 0.0924 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13071 _reflns_number_gt 8875 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0800P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00023(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 13071 _refine_ls_number_parameters 750 _refine_ls_number_restraints 181 _refine_ls_R_factor_all 0.0874 _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_ref 0.1538 _refine_ls_wR_factor_gt 0.1441 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.30592(3) 0.20703(3) 0.706179(17) 0.03248(14) Uani 1 1 d . . . Pt2 Pt 0.45138(3) 0.48884(3) 0.783473(18) 0.03423(14) Uani 1 1 d . . . Se1 Se 0.24674(9) 0.35358(9) 0.74896(5) 0.0417(3) Uani 1 1 d . . . H1 H 0.1713 0.3573 0.7501 0.050 Uiso 1 1 calc R . . Se2 Se 0.36470(10) 0.31243(9) 0.80868(5) 0.0433(3) Uani 1 1 d . . . H2 H 0.3593 0.2917 0.8454 0.052 Uiso 1 1 calc R . . P1 P 0.2030(2) 0.1398(2) 0.61558(12) 0.0358(6) Uani 1 1 d . . . P2 P 0.3655(2) 0.0721(2) 0.70776(13) 0.0370(7) Uani 1 1 d . . . P4 P 0.4481(3) 0.6331(2) 0.75244(12) 0.0382(7) Uani 1 1 d . . . P3 P 0.6330(3) 0.5647(2) 0.83765(13) 0.0421(7) Uani 1 1 d . . . C1A C 0.1542(10) 0.2364(9) 0.5946(5) 0.041(3) Uani 1 1 d . . . C2A C 0.0431(11) 0.2241(11) 0.5921(6) 0.059(4) Uani 1 1 d . . . H2A H -0.0127 0.1647 0.6028 0.071 Uiso 1 1 calc R . . C3A C 0.0113(15) 0.2999(14) 0.5737(7) 0.086(5) Uani 1 1 d . . . H3A H -0.0656 0.2914 0.5722 0.103 Uiso 1 1 calc R . . C4A C 0.093(2) 0.3868(14) 0.5577(6) 0.089(6) Uani 1 1 d . . . H4A H 0.0713 0.4376 0.5456 0.107 Uiso 1 1 calc R . . C5A C 0.2056(17) 0.3998(12) 0.5592(6) 0.079(5) Uani 1 1 d . . . H5A H 0.2607 0.4586 0.5479 0.094 Uiso 1 1 calc R . . C6A C 0.2370(12) 0.3245(10) 0.5778(5) 0.053(3) Uani 1 1 d . . . H6A H 0.3138 0.3328 0.5792 0.063 Uiso 1 1 calc R . . C1B C 0.0705(9) 0.0168(9) 0.6140(5) 0.038(3) Uani 1 1 d . . . C2B C 0.0327(11) -0.0837(10) 0.5745(5) 0.052(3) Uani 1 1 d . . . H2B H 0.0768 -0.0942 0.5461 0.062 Uiso 1 1 calc R . . C3B C -0.0717(12) -0.1715(10) 0.5761(6) 0.058(4) Uani 1 1 d . . . H3B H -0.1015 -0.2393 0.5469 0.070 Uiso 1 1 calc R . . C4B C -0.1295(11) -0.1590(12) 0.6193(7) 0.069(4) Uani 1 1 d . . . H4B H -0.1982 -0.2193 0.6209 0.083 Uiso 1 1 calc R . . C5B C -0.0895(11) -0.0582(12) 0.6618(6) 0.066(4) Uani 1 1 d . . . H5B H -0.1307 -0.0502 0.6919 0.079 Uiso 1 1 calc R . . C6B C 0.0121(10) 0.0304(11) 0.6590(5) 0.052(3) Uani 1 1 d . . . H6B H 0.0409 0.0990 0.6875 0.063 Uiso 1 1 calc R . . C1C C 0.2799(9) 0.1107(9) 0.5584(5) 0.039(3) Uani 1 1 d . . . C2C C 0.2233(11) 0.0498(10) 0.5025(5) 0.053(3) Uani 1 1 d . . . H2C H 0.1418 0.0204 0.4941 0.064 Uiso 1 1 calc R . . C3C C 0.2808(13) 0.0308(13) 0.4593(6) 0.075(4) Uani 1 1 d . . . H3C H 0.2400 -0.0107 0.4217 0.091 Uiso 1 1 calc R . . C4C C 0.4045(13) 0.0751(14) 0.4721(7) 0.078(4) Uani 1 1 d . . . H4C H 0.4469 0.0598 0.4439 0.093 Uiso 1 1 calc R . . C5C C 0.4593(12) 0.1406(12) 0.5267(6) 0.064(4) Uani 1 1 d . . . H5C H 0.5410 0.1746 0.5352 0.077 Uiso 1 1 calc R . . C6C C 0.3997(10) 0.1577(10) 0.5684(5) 0.051(3) Uani 1 1 d . . . H6C H 0.4408 0.2030 0.6054 0.061 Uiso 1 1 calc R . . C1D C 0.2830(9) -0.0684(9) 0.6568(5) 0.040(3) Uani 1 1 d . . . C2D C 0.1930(11) -0.1481(9) 0.6702(6) 0.055(3) Uani 1 1 d . . . H2D H 0.1716 -0.1335 0.7064 0.065 Uiso 1 1 calc R . . C3D C 0.1314(13) -0.2521(11) 0.6307(6) 0.063(4) Uani 1 1 d . . . H3D H 0.0703 -0.3087 0.6405 0.075 Uiso 1 1 calc R . . C4D C 0.1593(14) -0.2703(11) 0.5796(7) 0.074(5) Uani 1 1 d . . . H4D H 0.1141 -0.3396 0.5526 0.089 Uiso 1 1 calc R . . C5D C 0.2506(14) -0.1936(12) 0.5635(6) 0.071(4) Uani 1 1 d . . . H5D H 0.2714 -0.2111 0.5273 0.085 Uiso 1 1 calc R . . C6D C 0.3113(11) -0.0899(10) 0.6020(5) 0.050(3) Uani 1 1 d . . . H6D H 0.3716 -0.0336 0.5915 0.060 Uiso 1 1 calc R . . C1E C 0.5133(9) 0.1087(9) 0.6994(5) 0.039(3) Uani 1 1 d . . . C2E C 0.5573(11) 0.0301(11) 0.6906(5) 0.051(3) Uani 1 1 d . . . H2E H 0.5080 -0.0449 0.6871 0.062 Uiso 1 1 calc R . . C3E C 0.6750(13) 0.0623(16) 0.6870(6) 0.077(5) Uani 1 1 d . . . H3E H 0.7061 0.0102 0.6834 0.093 Uiso 1 1 calc R . . C4E C 0.7441(12) 0.1705(16) 0.6887(6) 0.079(5) Uani 1 1 d . . . H4E H 0.8223 0.1912 0.6848 0.095 Uiso 1 1 calc R . . C5E C 0.7024(11) 0.2502(13) 0.6961(6) 0.073(4) Uani 1 1 d . . . H5E H 0.7514 0.3239 0.6969 0.087 Uiso 1 1 calc R . . C6E C 0.5874(10) 0.2199(11) 0.7021(5) 0.055(3) Uani 1 1 d . . . H6E H 0.5586 0.2738 0.7081 0.066 Uiso 1 1 calc R . . C1F C 0.3520(9) 0.0471(8) 0.7783(5) 0.036(2) Uani 1 1 d . . . C2F C 0.4409(11) 0.0399(10) 0.8114(5) 0.049(3) Uani 1 1 d . . . H2F H 0.5089 0.0448 0.7972 0.059 Uiso 1 1 calc R . . C3F C 0.4270(14) 0.0258(12) 0.8648(6) 0.070(4) Uani 1 1 d . . . H3F H 0.4860 0.0197 0.8869 0.084 Uiso 1 1 calc R . . C4F C 0.3306(13) 0.0203(12) 0.8873(6) 0.066(4) Uani 1 1 d . . . H4F H 0.3245 0.0125 0.9247 0.079 Uiso 1 1 calc R . . C5F C 0.2431(13) 0.0261(11) 0.8549(6) 0.066(4) Uani 1 1 d . . . H5F H 0.1749 0.0196 0.8693 0.079 Uiso 1 1 calc R . . C6F C 0.2551(10) 0.0414(9) 0.8010(5) 0.047(3) Uani 1 1 d . . . H6F H 0.1958 0.0481 0.7794 0.056 Uiso 1 1 calc R . . C1G C 0.6932(11) 0.4645(10) 0.8414(6) 0.056(3) Uani 1 1 d . . . C2G C 0.6356(13) 0.3867(13) 0.8703(7) 0.078(5) Uani 1 1 d . . . H2G H 0.5691 0.3846 0.8853 0.093 Uiso 1 1 calc R . . C3G C 0.682(2) 0.3096(16) 0.8764(10) 0.110(7) Uani 1 1 d . . . H3G H 0.6451 0.2530 0.8939 0.132 Uiso 1 1 calc R . . C4G C 0.774(2) 0.3194(15) 0.8577(8) 0.094(6) Uani 1 1 d . . . H4G H 0.8035 0.2691 0.8633 0.113 Uiso 1 1 calc R . . C5G C 0.8375(18) 0.3971(18) 0.8294(9) 0.110(7) Uani 1 1 d . . . H5G H 0.9053 0.3987 0.8160 0.132 Uiso 1 1 calc R . . C6G C 0.7933(14) 0.4711(13) 0.8224(6) 0.075(4) Uani 1 1 d . . . H6G H 0.8325 0.5264 0.8044 0.089 Uiso 1 1 calc R . . C1H C 0.7460(9) 0.6707(10) 0.8161(5) 0.046(3) Uani 1 1 d . . . C2H C 0.7636(10) 0.6420(11) 0.7598(6) 0.057(3) Uani 1 1 d . . . H2H H 0.7178 0.5704 0.7349 0.069 Uiso 1 1 calc R . . C3H C 0.8530(12) 0.7241(14) 0.7405(7) 0.070(4) Uani 1 1 d . . . H3H H 0.8662 0.7052 0.7027 0.084 Uiso 1 1 calc R . . C4H C 0.9181(13) 0.8269(14) 0.7748(8) 0.078(4) Uani 1 1 d . . . H4H H 0.9753 0.8793 0.7606 0.094 Uiso 1 1 calc R . . C5H C 0.9021(12) 0.8563(13) 0.8305(8) 0.077(4) Uani 1 1 d . . . H5H H 0.9496 0.9276 0.8552 0.093 Uiso 1 1 calc R . . C6H C 0.8130(11) 0.7776(11) 0.8496(6) 0.059(3) Uani 1 1 d . . . H6H H 0.7988 0.7989 0.8870 0.071 Uiso 1 1 calc R . . C1I C 0.6334(13) 0.6188(10) 0.9135(5) 0.055(3) Uani 1 1 d . . . C2I C 0.7336(15) 0.6620(14) 0.9536(7) 0.095(6) Uani 1 1 d . . . H2I H 0.8029 0.6668 0.9409 0.113 Uiso 1 1 calc R . . C3I C 0.735(2) 0.6969(17) 1.0093(8) 0.112(7) Uani 1 1 d . . . H3I H 0.8047 0.7253 1.0359 0.135 Uiso 1 1 calc R . . C4I C 0.636(3) 0.6912(16) 1.0274(8) 0.118(8) Uani 1 1 d . . . H4I H 0.6384 0.7194 1.0668 0.142 Uiso 1 1 calc R . . C5I C 0.534(2) 0.6459(16) 0.9903(8) 0.108(7) Uani 1 1 d . . . H5I H 0.4648 0.6386 1.0036 0.129 Uiso 1 1 calc R . . C6I C 0.5348(15) 0.6111(11) 0.9327(6) 0.071(4) Uani 1 1 d . . . H6I H 0.4652 0.5812 0.9061 0.085 Uiso 1 1 calc R . . C1J C 0.5476(6) 0.7706(5) 0.7972(3) 0.042(3) Uiso 1 1 d G . . C2J C 0.6248(7) 0.8513(7) 0.7750(3) 0.057(3) Uiso 1 1 d G . . H2J H 0.6258 0.8357 0.7353 0.069 Uiso 1 1 calc R . . C3J C 0.7003(7) 0.9550(6) 0.8116(4) 0.065(4) Uiso 1 1 d G . . H3J H 0.7524 1.0096 0.7966 0.078 Uiso 1 1 calc R . . C4J C 0.6987(7) 0.9781(5) 0.8704(3) 0.069(4) Uiso 1 1 d G . . H4J H 0.7498 1.0482 0.8952 0.083 Uiso 1 1 calc R . . C5J C 0.6216(7) 0.8974(7) 0.8926(2) 0.070(4) Uiso 1 1 d G . . H5J H 0.6205 0.9130 0.9323 0.084 Uiso 1 1 calc R . . C6J C 0.5461(6) 0.7937(6) 0.8560(3) 0.050(3) Uiso 1 1 d G . . H6J H 0.4939 0.7391 0.8710 0.060 Uiso 1 1 calc R . . C1K C 0.3036(9) 0.6315(9) 0.7508(5) 0.039(3) Uani 1 1 d . . . C2K C 0.2828(12) 0.7103(11) 0.7880(6) 0.063(4) Uani 1 1 d . . . H2K H 0.3447 0.7700 0.8150 0.076 Uiso 1 1 calc R . . C3K C 0.1689(14) 0.7025(14) 0.7862(7) 0.076(4) Uani 1 1 d . . . H3K H 0.1544 0.7567 0.8115 0.092 Uiso 1 1 calc R . . C4K C 0.0784(13) 0.6126(14) 0.7459(7) 0.073(4) Uani 1 1 d . . . H4K H 0.0014 0.6032 0.7459 0.087 Uiso 1 1 calc R . . C5K C 0.1009(11) 0.5387(11) 0.7067(6) 0.059(3) Uani 1 1 d . . . H5K H 0.0405 0.4829 0.6774 0.071 Uiso 1 1 calc R . . C6K C 0.2119(10) 0.5450(10) 0.7095(5) 0.046(3) Uani 1 1 d . . . H6K H 0.2256 0.4910 0.6836 0.056 Uiso 1 1 calc R . . C1L C 0.4699(9) 0.6295(9) 0.6791(5) 0.043(3) Uani 1 1 d . . . C2L C 0.4362(11) 0.6912(10) 0.6491(5) 0.050(3) Uani 1 1 d . . . H2L H 0.3981 0.7324 0.6669 0.060 Uiso 1 1 calc R . . C3L C 0.4570(12) 0.6929(12) 0.5951(6) 0.063(4) Uani 1 1 d . . . H3L H 0.4327 0.7348 0.5761 0.076 Uiso 1 1 calc R . . C4L C 0.5118(12) 0.6356(14) 0.5682(6) 0.075(4) Uani 1 1 d . . . H4L H 0.5272 0.6393 0.5311 0.089 Uiso 1 1 calc R . . C5L C 0.5456(13) 0.5718(14) 0.5947(6) 0.077(5) Uani 1 1 d . . . H5L H 0.5819 0.5303 0.5754 0.092 Uiso 1 1 calc R . . C6L C 0.5254(10) 0.5685(11) 0.6516(5) 0.053(3) Uani 1 1 d . . . H6L H 0.5492 0.5259 0.6703 0.064 Uiso 1 1 calc R . . Cl1 Cl 0.0207(3) 0.1946(3) 0.83615(17) 0.0692(10) Uani 1 1 d D . . O1 O -0.0487(10) 0.1704(10) 0.8761(5) 0.130(5) Uiso 1 1 d D . . O2 O 0.1000(15) 0.1505(17) 0.8362(8) 0.121(7) Uiso 0.60 1 d PD . . O3 O 0.0820(18) 0.3115(11) 0.8483(9) 0.148(9) Uiso 0.60 1 d PD . . O4 O -0.0475(15) 0.1545(19) 0.7812(6) 0.134(8) Uiso 0.60 1 d PD . . O2A O 0.1348(13) 0.2733(19) 0.8640(9) 0.110(6) Uiso 0.40 1 d PD . . O3A O -0.019(2) 0.242(2) 0.7989(9) 0.110(6) Uiso 0.40 1 d PD . . O4A O 0.029(2) 0.1020(15) 0.8026(10) 0.110(6) Uiso 0.40 1 d PD . . Cl2 Cl 0.7761(4) 0.4456(4) 0.5893(2) 0.0930(14) Uani 1 1 d D . . O5 O 0.771(2) 0.3347(15) 0.5901(11) 0.155(6) Uiso 0.50 1 d PD . . O6 O 0.761(2) 0.494(2) 0.6419(8) 0.155(6) Uiso 0.50 1 d PD . . O7 O 0.6977(19) 0.425(2) 0.5403(8) 0.155(6) Uiso 0.50 1 d PD . . O8 O 0.8937(15) 0.502(2) 0.5785(11) 0.155(6) Uiso 0.50 1 d PD . . O5A O 0.788(2) 0.5326(17) 0.5668(10) 0.144(5) Uiso 0.50 1 d PD . . O6A O 0.8666(18) 0.487(2) 0.6405(8) 0.144(5) Uiso 0.50 1 d PD . . O7A O 0.769(2) 0.3480(15) 0.5552(10) 0.144(5) Uiso 0.50 1 d PD . . O8A O 0.6696(17) 0.418(2) 0.6169(10) 0.144(5) Uiso 0.50 1 d PD . . 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 0.0303(2) 0.0275(2) 0.0367(3) 0.00849(18) 0.00073(18) 0.01084(18) Pt2 0.0333(2) 0.0282(2) 0.0394(3) 0.00751(18) 0.00286(19) 0.01316(19) Se1 0.0326(6) 0.0346(6) 0.0567(7) 0.0102(5) 0.0051(5) 0.0151(5) Se2 0.0514(7) 0.0323(6) 0.0395(6) 0.0102(5) 0.0010(5) 0.0129(5) P1 0.0321(15) 0.0347(16) 0.0375(16) 0.0088(12) 0.0014(13) 0.0131(13) P2 0.0341(15) 0.0316(15) 0.0451(17) 0.0117(13) 0.0044(13) 0.0140(13) P4 0.0376(16) 0.0326(16) 0.0427(17) 0.0087(13) 0.0060(13) 0.0148(13) P3 0.0393(17) 0.0385(17) 0.0448(17) 0.0107(14) -0.0029(14) 0.0155(14) C1A 0.047(7) 0.037(7) 0.034(6) 0.003(5) -0.010(5) 0.019(6) C2A 0.055(8) 0.051(8) 0.081(10) 0.020(7) 0.009(7) 0.032(7) C3A 0.079(11) 0.075(12) 0.096(12) -0.007(10) -0.029(10) 0.049(10) C4A 0.143(18) 0.055(10) 0.062(10) 0.005(8) -0.028(11) 0.049(12) C5A 0.110(14) 0.056(9) 0.061(9) 0.014(7) -0.020(9) 0.033(9) C6A 0.059(8) 0.042(7) 0.053(8) 0.012(6) -0.002(6) 0.021(6) C1B 0.027(6) 0.033(6) 0.041(6) 0.007(5) -0.006(5) 0.006(5) C2B 0.053(8) 0.045(8) 0.056(8) 0.016(6) 0.003(6) 0.019(6) C3B 0.057(8) 0.036(7) 0.062(9) 0.003(6) -0.009(7) 0.009(6) C4B 0.037(8) 0.058(9) 0.087(11) 0.022(8) 0.000(8) -0.002(7) C5B 0.046(8) 0.081(11) 0.067(9) 0.028(8) 0.018(7) 0.019(8) C6B 0.038(7) 0.055(8) 0.051(8) 0.007(6) 0.003(6) 0.012(6) C1C 0.037(6) 0.048(7) 0.038(6) 0.016(5) 0.004(5) 0.024(5) C2C 0.049(7) 0.059(8) 0.044(7) 0.009(6) 0.006(6) 0.019(6) C3C 0.062(10) 0.101(12) 0.045(8) 0.005(8) 0.014(7) 0.025(9) C4C 0.068(10) 0.096(12) 0.086(12) 0.038(10) 0.041(9) 0.042(9) C5C 0.043(8) 0.085(11) 0.063(9) 0.029(8) 0.013(7) 0.022(7) C6C 0.043(7) 0.057(8) 0.051(7) 0.015(6) 0.009(6) 0.021(6) C1D 0.039(6) 0.030(6) 0.052(7) 0.012(5) 0.006(6) 0.016(5) C2D 0.065(8) 0.029(6) 0.062(8) 0.021(6) 0.001(7) 0.010(6) C3D 0.084(10) 0.042(8) 0.042(8) 0.008(6) -0.008(7) 0.012(7) C4D 0.074(10) 0.030(7) 0.087(12) -0.002(8) -0.033(9) 0.010(7) C5D 0.099(12) 0.058(10) 0.054(8) -0.005(7) -0.012(8) 0.049(9) C6D 0.051(7) 0.042(7) 0.056(8) 0.010(6) 0.007(6) 0.022(6) C1E 0.036(6) 0.041(7) 0.042(6) 0.019(5) 0.004(5) 0.015(5) C2E 0.048(7) 0.066(9) 0.050(7) 0.019(6) 0.012(6) 0.033(7) C3E 0.069(10) 0.142(16) 0.052(9) 0.042(10) 0.024(8) 0.068(11) C4E 0.038(8) 0.123(15) 0.077(11) 0.041(10) 0.018(8) 0.027(10) C5E 0.035(8) 0.081(11) 0.083(11) 0.032(9) 0.011(7) 0.003(7) C6E 0.043(7) 0.064(9) 0.055(8) 0.026(7) 0.005(6) 0.016(6) C1F 0.036(6) 0.025(6) 0.050(7) 0.012(5) 0.010(5) 0.015(5) C2F 0.054(8) 0.054(8) 0.045(7) 0.016(6) 0.010(6) 0.028(6) C3F 0.074(10) 0.077(10) 0.065(10) 0.025(8) -0.008(8) 0.039(9) C4F 0.077(10) 0.080(10) 0.048(8) 0.034(7) 0.017(8) 0.031(9) C5F 0.074(10) 0.062(9) 0.067(9) 0.028(7) 0.028(8) 0.028(8) C6F 0.046(7) 0.036(7) 0.054(8) 0.015(6) 0.004(6) 0.013(6) C1G 0.047(8) 0.046(8) 0.063(8) 0.012(6) -0.012(7) 0.015(6) C2G 0.056(9) 0.070(10) 0.103(12) 0.037(9) -0.012(9) 0.021(8) C3G 0.114(17) 0.078(14) 0.110(17) 0.032(12) -0.026(14) 0.018(13) C4G 0.116(17) 0.050(11) 0.089(14) 0.000(9) -0.004(13) 0.024(11) C5G 0.092(14) 0.128(18) 0.121(16) 0.007(14) -0.006(12) 0.076(14) C6G 0.077(10) 0.090(12) 0.085(11) 0.032(9) 0.007(9) 0.061(10) C1H 0.031(6) 0.053(8) 0.047(7) 0.013(6) -0.003(5) 0.014(6) C2H 0.037(7) 0.061(9) 0.067(9) 0.019(7) 0.000(6) 0.016(6) C3H 0.051(9) 0.104(13) 0.068(10) 0.028(9) 0.017(8) 0.042(9) C4H 0.052(9) 0.075(11) 0.097(13) 0.028(10) 0.024(9) 0.013(8) C5H 0.052(9) 0.060(10) 0.099(13) 0.020(9) 0.002(9) 0.007(7) C6H 0.042(7) 0.051(8) 0.072(9) 0.012(7) 0.009(7) 0.012(6) C1I 0.069(9) 0.042(7) 0.045(7) 0.012(6) 0.000(7) 0.016(7) C2I 0.072(11) 0.108(14) 0.063(11) 0.026(10) -0.014(9) 0.002(10) C3I 0.130(19) 0.114(16) 0.049(12) 0.009(10) -0.010(12) 0.021(14) C4I 0.20(3) 0.085(14) 0.047(11) 0.013(10) 0.023(15) 0.043(17) C5I 0.144(19) 0.102(15) 0.054(11) 0.018(10) 0.028(12) 0.032(13) C6I 0.095(12) 0.056(9) 0.056(9) 0.018(7) 0.022(9) 0.026(8) C1K 0.036(6) 0.041(7) 0.050(7) 0.018(5) 0.010(5) 0.022(5) C2K 0.068(9) 0.060(9) 0.060(8) -0.001(7) -0.001(7) 0.038(8) C3K 0.075(11) 0.089(12) 0.081(11) 0.016(9) 0.011(9) 0.056(10) C4K 0.050(8) 0.102(13) 0.086(11) 0.042(10) 0.018(8) 0.043(9) C5K 0.041(7) 0.056(8) 0.074(9) 0.013(7) -0.002(7) 0.019(6) C6K 0.052(7) 0.046(7) 0.048(7) 0.014(6) 0.002(6) 0.029(6) C1L 0.035(6) 0.038(7) 0.053(7) 0.015(6) 0.004(6) 0.012(5) C2L 0.058(8) 0.046(7) 0.054(8) 0.021(6) 0.011(6) 0.026(6) C3L 0.068(9) 0.072(10) 0.061(9) 0.034(7) 0.018(8) 0.033(8) C4L 0.057(9) 0.123(14) 0.057(9) 0.044(9) 0.017(7) 0.041(10) C5L 0.065(10) 0.100(13) 0.067(10) 0.005(9) 0.015(8) 0.046(9) C6L 0.047(7) 0.062(9) 0.056(8) 0.014(7) 0.004(6) 0.031(7) Cl1 0.0477(19) 0.067(2) 0.090(3) 0.019(2) 0.0257(19) 0.0216(17) Cl2 0.087(3) 0.093(3) 0.098(3) 0.006(2) -0.015(2) 0.054(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 P1 2.260(3) . ? Pt1 P2 2.275(3) . ? Pt1 Se2 2.4604(12) . ? Pt1 Se1 2.4661(12) . ? Pt2 P4 2.282(3) . ? Pt2 P3 2.282(3) . ? Pt2 Se2 2.4510(12) . ? Pt2 Se1 2.4564(12) . ? Se1 Se2 2.3370(16) . ? P1 C1C 1.816(11) . ? P1 C1A 1.826(11) . ? P1 C1B 1.829(11) . ? P2 C1E 1.787(11) . ? P2 C1F 1.823(11) . ? P2 C1D 1.853(11) . ? P4 C1J 1.810(6) . ? P4 C1L 1.810(12) . ? P4 C1K 1.838(11) . ? P3 C1H 1.788(12) . ? P3 C1I 1.818(13) . ? P3 C1G 1.842(13) . ? C1A C2A 1.358(16) . ? C1A C6A 1.406(16) . ? C2A C3A 1.405(18) . ? C3A C4A 1.38(2) . ? C4A C5A 1.38(2) . ? C5A C6A 1.398(18) . ? C1B C2B 1.357(15) . ? C1B C6B 1.384(16) . ? C2B C3B 1.396(17) . ? C3B C4B 1.341(18) . ? C4B C5B 1.391(19) . ? C5B C6B 1.388(17) . ? C1C C6C 1.378(15) . ? C1C C2C 1.385(15) . ? C2C C3C 1.356(17) . ? C3C C4C 1.43(2) . ? C4C C5C 1.367(19) . ? C5C C6C 1.341(17) . ? C1D C2D 1.344(16) . ? C1D C6D 1.398(16) . ? C2D C3D 1.389(17) . ? C3D C4D 1.31(2) . ? C4D C5D 1.37(2) . ? C5D C6D 1.376(17) . ? C1E C2E 1.389(16) . ? C1E C6E 1.411(16) . ? C2E C3E 1.402(18) . ? C3E C4E 1.37(2) . ? C4E C5E 1.38(2) . ? C5E C6E 1.385(18) . ? C1F C6F 1.371(15) . ? C1F C2F 1.397(15) . ? C2F C3F 1.362(18) . ? C3F C4F 1.362(19) . ? C4F C5F 1.364(19) . ? C5F C6F 1.376(17) . ? C1G C6G 1.367(19) . ? C1G C2G 1.391(19) . ? C2G C3G 1.44(2) . ? C3G C4G 1.25(3) . ? C4G C5G 1.40(3) . ? C5G C6G 1.38(2) . ? C1H C6H 1.372(17) . ? C1H C2H 1.392(17) . ? C2H C3H 1.430(19) . ? C3H C4H 1.34(2) . ? C4H C5H 1.37(2) . ? C5H C6H 1.404(19) . ? C1I C6I 1.345(19) . ? C1I C2I 1.375(19) . ? C2I C3I 1.32(2) . ? C3I C4I 1.35(3) . ? C4I C5I 1.35(3) . ? C5I C6I 1.37(2) . ? C1J C2J 1.3900 . ? C1J C6J 1.3900 . ? C2J C3J 1.3900 . ? C3J C4J 1.3900 . ? C4J C5J 1.3900 . ? C5J C6J 1.3900 . ? C1K C2K 1.369(16) . ? C1K C6K 1.397(15) . ? C2K C3K 1.415(19) . ? C3K C4K 1.40(2) . ? C4K C5K 1.360(19) . ? C5K C6K 1.384(16) . ? C1L C6L 1.394(16) . ? C1L C2L 1.399(15) . ? C2L C3L 1.356(17) . ? C3L C4L 1.346(19) . ? C4L C5L 1.37(2) . ? C5L C6L 1.426(18) . ? Cl1 O1 1.361(11) . ? Cl1 O2 1.378(12) . ? Cl1 O4A 1.392(13) . ? Cl1 O4 1.398(12) . ? Cl1 O3A 1.401(13) . ? Cl1 O3 1.413(13) . ? Cl1 O2A 1.416(13) . ? O2 O4A 1.04(3) . ? O2 O2A 1.52(3) . ? O3 O2A 1.10(3) . ? O3 O3A 1.51(3) . ? O4 O3A 1.07(3) . ? O4 O4A 1.56(3) . ? Cl2 O6 1.363(14) . ? Cl2 O7A 1.366(14) . ? Cl2 O5A 1.378(14) . ? Cl2 O7 1.399(14) . ? Cl2 O8 1.457(15) . ? Cl2 O6A 1.467(14) . ? Cl2 O5 1.496(15) . ? Cl2 O8A 1.505(14) . ? O5 O7A 0.91(3) . ? O6 O8A 1.20(3) . ? O6 O6A 1.40(3) . ? O7 O5A 1.41(3) . ? O7 O7A 1.73(3) . ? O8 O6A 1.60(3) . ? O8 O5A 1.60(3) . ? 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 P1 Pt1 P2 99.96(10) . . ? P1 Pt1 Se2 157.72(8) . . ? P2 Pt1 Se2 100.12(8) . . ? P1 Pt1 Se1 101.76(8) . . ? P2 Pt1 Se1 154.85(8) . . ? Se2 Pt1 Se1 56.64(4) . . ? P4 Pt2 P3 103.08(11) . . ? P4 Pt2 Se2 155.00(8) . . ? P3 Pt2 Se2 99.76(8) . . ? P4 Pt2 Se1 99.38(8) . . ? P3 Pt2 Se1 156.35(9) . . ? Se2 Pt2 Se1 56.88(4) . . ? Se2 Se1 Pt2 61.44(4) . . ? Se2 Se1 Pt1 61.56(4) . . ? Pt2 Se1 Pt1 90.68(4) . . ? Se1 Se2 Pt2 61.68(4) . . ? Se1 Se2 Pt1 61.80(4) . . ? Pt2 Se2 Pt1 90.94(4) . . ? C1C P1 C1A 102.7(5) . . ? C1C P1 C1B 111.7(5) . . ? C1A P1 C1B 105.7(5) . . ? C1C P1 Pt1 116.0(3) . . ? C1A P1 Pt1 113.0(3) . . ? C1B P1 Pt1 107.3(4) . . ? C1E P2 C1F 107.3(5) . . ? C1E P2 C1D 104.2(5) . . ? C1F P2 C1D 103.6(5) . . ? C1E P2 Pt1 114.7(4) . . ? C1F P2 Pt1 106.5(3) . . ? C1D P2 Pt1 119.5(3) . . ? C1J P4 C1L 106.9(5) . . ? C1J P4 C1K 104.8(5) . . ? C1L P4 C1K 102.3(5) . . ? C1J P4 Pt2 115.2(3) . . ? C1L P4 Pt2 115.8(4) . . ? C1K P4 Pt2 110.6(4) . . ? C1H P3 C1I 108.1(6) . . ? C1H P3 C1G 103.1(6) . . ? C1I P3 C1G 100.6(6) . . ? C1H P3 Pt2 116.8(4) . . ? C1I P3 Pt2 111.9(5) . . ? C1G P3 Pt2 114.8(4) . . ? C2A C1A C6A 119.7(11) . . ? C2A C1A P1 123.5(10) . . ? C6A C1A P1 116.7(9) . . ? C1A C2A C3A 120.2(14) . . ? C4A C3A C2A 120.0(15) . . ? C5A C4A C3A 120.6(15) . . ? C4A C5A C6A 119.2(16) . . ? C5A C6A C1A 120.3(13) . . ? C2B C1B C6B 120.6(11) . . ? C2B C1B P1 124.4(9) . . ? C6B C1B P1 114.9(8) . . ? C1B C2B C3B 119.9(12) . . ? C4B C3B C2B 119.8(12) . . ? C3B C4B C5B 121.2(13) . . ? C6B C5B C4B 119.0(13) . . ? C1B C6B C5B 119.3(12) . . ? C6C C1C C2C 117.1(11) . . ? C6C C1C P1 120.2(9) . . ? C2C C1C P1 122.5(9) . . ? C3C C2C C1C 122.6(12) . . ? C2C C3C C4C 118.6(13) . . ? C5C C4C C3C 117.9(13) . . ? C6C C5C C4C 121.8(13) . . ? C5C C6C C1C 121.7(12) . . ? C2D C1D C6D 119.3(11) . . ? C2D C1D P2 121.7(9) . . ? C6D C1D P2 119.0(9) . . ? C1D C2D C3D 120.4(13) . . ? C4D C3D C2D 119.3(14) . . ? C3D C4D C5D 123.3(13) . . ? C4D C5D C6D 117.8(14) . . ? C5D C6D C1D 119.8(13) . . ? C2E C1E C6E 119.0(11) . . ? C2E C1E P2 121.5(9) . . ? C6E C1E P2 119.5(9) . . ? C1E C2E C3E 120.2(13) . . ? C4E C3E C2E 119.2(15) . . ? C3E C4E C5E 122.0(14) . . ? C4E C5E C6E 119.0(14) . . ? C5E C6E C1E 120.4(13) . . ? C6F C1F C2F 118.9(11) . . ? C6F C1F P2 119.3(8) . . ? C2F C1F P2 121.7(8) . . ? C3F C2F C1F 118.6(12) . . ? C4F C3F C2F 122.4(13) . . ? C3F C4F C5F 119.2(13) . . ? C4F C5F C6F 119.8(13) . . ? C1F C6F C5F 121.1(12) . . ? C6G C1G C2G 121.2(13) . . ? C6G C1G P3 123.3(11) . . ? C2G C1G P3 115.2(11) . . ? C1G C2G C3G 117.1(17) . . ? C4G C3G C2G 119(2) . . ? C3G C4G C5G 127(2) . . ? C6G C5G C4G 115.3(19) . . ? C1G C6G C5G 120.6(17) . . ? C6H C1H C2H 118.0(12) . . ? C6H C1H P3 125.5(10) . . ? C2H C1H P3 116.5(9) . . ? C1H C2H C3H 118.5(13) . . ? C4H C3H C2H 121.9(14) . . ? C3H C4H C5H 120.4(15) . . ? C4H C5H C6H 118.5(14) . . ? C1H C6H C5H 122.7(14) . . ? C6I C1I C2I 117.9(14) . . ? C6I C1I P3 121.3(11) . . ? C2I C1I P3 120.6(13) . . ? C3I C2I C1I 122.0(19) . . ? C2I C3I C4I 119(2) . . ? C3I C4I C5I 121.7(18) . . ? C4I C5I C6I 118(2) . . ? C1I C6I C5I 121.2(17) . . ? C2J C1J C6J 120.0 . . ? C2J C1J P4 122.5(4) . . ? C6J C1J P4 117.5(4) . . ? C1J C2J C3J 120.0 . . ? C2J C3J C4J 120.0 . . ? C5J C4J C3J 120.0 . . ? C4J C5J C6J 120.0 . . ? C5J C6J C1J 120.0 . . ? C2K C1K C6K 119.4(11) . . ? C2K C1K P4 123.0(9) . . ? C6K C1K P4 117.6(8) . . ? C1K C2K C3K 120.5(13) . . ? C4K C3K C2K 118.6(14) . . ? C5K C4K C3K 120.4(13) . . ? C4K C5K C6K 120.6(13) . . ? C5K C6K C1K 120.2(11) . . ? C6L C1L C2L 118.1(11) . . ? C6L C1L P4 120.6(9) . . ? C2L C1L P4 121.3(9) . . ? C3L C2L C1L 121.6(12) . . ? C4L C3L C2L 121.1(13) . . ? C3L C4L C5L 120.3(13) . . ? C4L C5L C6L 120.0(13) . . ? C1L C6L C5L 118.8(12) . . ? O1 Cl1 O2 112.5(8) . . ? O1 Cl1 O4A 113.2(9) . . ? O2 Cl1 O4A 44.3(11) . . ? O1 Cl1 O4 109.9(9) . . ? O2 Cl1 O4 109.2(9) . . ? O4A Cl1 O4 67.9(12) . . ? O1 Cl1 O3A 111.6(9) . . ? O2 Cl1 O3A 134.9(12) . . ? O4A Cl1 O3A 107.7(10) . . ? O4 Cl1 O3A 44.8(11) . . ? O1 Cl1 O3 108.7(8) . . ? O2 Cl1 O3 108.6(9) . . ? O4A Cl1 O3 136.6(12) . . ? O4 Cl1 O3 107.8(9) . . ? O3A Cl1 O3 65.0(12) . . ? O1 Cl1 O2A 109.8(9) . . ? O2 Cl1 O2A 66.0(12) . . ? O4A Cl1 O2A 107.1(10) . . ? O4 Cl1 O2A 138.1(12) . . ? O3A Cl1 O2A 107.1(10) . . ? O3 Cl1 O2A 45.9(11) . . ? O4A O2 Cl1 68.6(9) . . ? O4A O2 O2A 122.3(15) . . ? Cl1 O2 O2A 58.2(7) . . ? O2A O3 Cl1 67.2(9) . . ? O2A O3 O3A 119.2(14) . . ? Cl1 O3 O3A 57.1(7) . . ? O3A O4 Cl1 67.8(9) . . ? O3A O4 O4A 117.4(15) . . ? Cl1 O4 O4A 55.9(7) . . ? O3 O2A Cl1 66.9(9) . . ? O3 O2A O2 118.4(13) . . ? Cl1 O2A O2 55.8(7) . . ? O4 O3A Cl1 67.5(9) . . ? O4 O3A O3 122.6(13) . . ? Cl1 O3A O3 57.9(7) . . ? O2 O4A Cl1 67.1(9) . . ? O2 O4A O4 119.6(14) . . ? Cl1 O4A O4 56.2(7) . . ? O6 Cl2 O7A 143.4(14) . . ? O6 Cl2 O5A 94.8(15) . . ? O7A Cl2 O5A 120.9(11) . . ? O6 Cl2 O7 119.0(11) . . ? O7A Cl2 O7 77.5(14) . . ? O5A Cl2 O7 61.1(13) . . ? O6 Cl2 O8 113.0(11) . . ? O7A Cl2 O8 88.7(15) . . ? O5A Cl2 O8 68.8(14) . . ? O7 Cl2 O8 108.2(10) . . ? O6 Cl2 O6A 59.0(13) . . ? O7A Cl2 O6A 109.9(10) . . ? O5A Cl2 O6A 109.1(10) . . ? O7 Cl2 O6A 170.2(14) . . ? O8 Cl2 O6A 66.4(13) . . ? O6 Cl2 O5 107.9(10) . . ? O7A Cl2 O5 36.6(13) . . ? O5A Cl2 O5 157.2(13) . . ? O7 Cl2 O5 105.8(10) . . ? O8 Cl2 O5 101.2(10) . . ? O6A Cl2 O5 83.6(13) . . ? O6 Cl2 O8A 49.3(13) . . ? O7A Cl2 O8A 107.4(10) . . ? O5A Cl2 O8A 107.3(10) . . ? O7 Cl2 O8A 83.3(13) . . ? O8 Cl2 O8A 162.2(13) . . ? O6A Cl2 O8A 100.1(9) . . ? O5 Cl2 O8A 88.2(14) . . ? O7A O5 Cl2 63.9(10) . . ? O8A O6 Cl2 71.5(11) . . ? O8A O6 O6A 122.3(19) . . ? Cl2 O6 O6A 64.2(9) . . ? Cl2 O7 O5A 58.7(9) . . ? Cl2 O7 O7A 50.4(8) . . ? O5A O7 O7A 98.4(12) . . ? Cl2 O8 O6A 57.1(8) . . ? Cl2 O8 O5A 53.2(8) . . ? O6A O8 O5A 92.6(12) . . ? Cl2 O5A O7 60.2(9) . . ? Cl2 O5A O8 57.9(9) . . ? O7 O5A O8 100.0(14) . . ? O6 O6A Cl2 56.8(8) . . ? O6 O6A O8 103.2(13) . . ? Cl2 O6A O8 56.5(8) . . ? O5 O7A Cl2 79.5(13) . . ? O5 O7A O7 119(2) . . ? Cl2 O7A O7 52.1(8) . . ? O6 O8A Cl2 59.2(8) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 6.556 _refine_diff_density_min -1.061 _refine_diff_density_rms 0.210