# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 186/1205 data_manuscript loop_ _publ_author_name _publ_author_address 'Pierre D. Harvey' ; Department de Chimie, Universite de Sherbrooke Sherbrooke, P.Q J1K 2R1 Canada ; 'Andreas Eichh\"ofer' ; Institut f\"ur Anorganische Chemie der Universit\"at Engesserstrasse, Geb\"aude 30.45 D-76128 Karlsruhe Deutschland ; 'Dieter Fenske' ; Institut f\"ur Anorganische Chemie der Universit\"at Engesserstrasse, Geb\"aude 30.45 D-76128 Karlsruhe Deutschland ; _publ_contact_author 'Pierre D. Harvey' _publ_contact_author_address ; Department de Chimie, Universite de Sherbrooke Sherbrooke, P.Q J1K 2R1 Canada ; _publ_contact_author_email 'pharvey@courrier.usherb.ca' _publ_contact_author_fax '(819)-821-8017' _publ_contact_author_phone '(819)-821-7092' _publ_requested_journal 'J. Chem. Soc. Dalton Trans.' _publ_section_title ; Syntheses and structures of the Mixed-Metal Clusters [Pt2M2Se2Cl2(PPh3)4] (M = Cu, Ag) and [Pd2Au2Se2(SeH)2(PPh3)4]. An Entry to Ternary Clusters ; data_1 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural [Pt2Cu2Se2Cl2(PPh3)4]*2C4H8O _chemical_formula_analytical ? _chemical_formula_sum 'C80 H60 Cl2 Cu2 O2 P4 Pt2 Se2' _chemical_formula_weight 1923.24 _chemical_melting_point ? _chemical_compound_source ? 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' 'Cu' 'Cu' 0.3201 1.2651 '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' '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(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 14.828(3) _cell_length_b 14.221(3) _cell_length_c 18.032(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.62(3) _cell_angle_gamma 90.00 _cell_volume 3710.5(13) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.721 _exptl_crystal_density_method ? _exptl_crystal_F_000 1864 _exptl_absorpt_coefficient_mu 5.509 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKa _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18254 _diffrn_reflns_av_R_equivalents 0.1104 _diffrn_reflns_av_sigmaI/netI 0.0737 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 26.01 _reflns_number_total 7117 _reflns_number_observed 6364 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[s^2^(Fo^2^)+( 0.1256P)^2^+11.2328P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7116 _refine_ls_number_parameters 399 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_obs 0.0632 _refine_ls_wR_factor_all 0.1786 _refine_ls_wR_factor_obs 0.1696 _refine_ls_goodness_of_fit_all 1.013 _refine_ls_goodness_of_fit_obs 1.027 _refine_ls_restrained_S_all 1.020 _refine_ls_restrained_S_obs 1.027 _refine_ls_shift/esd_max 0.015 _refine_ls_shift/esd_mean 0.002 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 0.41114(2) 0.50839(2) 0.059092(14) 0.02223(14) Uani 1 d . . Se1 Se 0.54617(5) 0.41026(5) 0.05028(4) 0.0305(2) Uani 1 d . . Cu1 Cu 0.61870(7) 0.54394(9) 0.10080(6) 0.0468(3) Uani 1 d . . Cl1 Cl 0.6931(2) 0.6666(2) 0.1461(2) 0.0824(10) Uani 1 d . . P1 P 0.37824(12) 0.41209(12) 0.15066(10) 0.0246(4) Uani 1 d . . P2 P 0.30268(12) 0.62360(13) 0.05737(10) 0.0259(4) Uani 1 d . . C1 C 0.2575(5) 0.3738(5) 0.1276(4) 0.0288(14) Uani 1 d . . C2 C 0.2223(5) 0.3495(5) 0.0514(5) 0.035(2) Uani 1 d . . H2 H 0.2598(5) 0.3537(5) 0.0150(5) 0.043 Uiso 1 calc R . C3 C 0.1301(6) 0.3189(6) 0.0299(5) 0.046(2) Uani 1 d . . H3 H 0.1057(6) 0.3010(6) -0.0213(5) 0.055 Uiso 1 calc R . C4 C 0.0752(6) 0.3144(7) 0.0812(6) 0.052(2) Uani 1 d . . H4 H 0.0128(6) 0.2943(7) 0.0655(6) 0.062 Uiso 1 calc R . C5 C 0.1099(5) 0.3389(7) 0.1559(5) 0.046(2) Uani 1 d . . H5 H 0.0714(5) 0.3361(7) 0.1916(5) 0.055 Uiso 1 calc R . C6 C 0.2015(6) 0.3679(6) 0.1791(5) 0.038(2) Uani 1 d . . H6 H 0.2254(6) 0.3837(6) 0.2308(5) 0.045 Uiso 1 calc R . C7 C 0.4049(5) 0.4588(5) 0.2458(4) 0.0287(14) Uani 1 d . . C8 C 0.3909(6) 0.4085(6) 0.3081(4) 0.039(2) Uani 1 d . . H8 H 0.3669(6) 0.3464(6) 0.3016(4) 0.047 Uiso 1 calc R . C9 C 0.4120(6) 0.4492(8) 0.3807(5) 0.052(2) Uani 1 d . . H9 H 0.4001(6) 0.4151(8) 0.4228(5) 0.062 Uiso 1 calc R . C10 C 0.4494(8) 0.5369(9) 0.3916(5) 0.058(3) Uani 1 d . . H10 H 0.4616(8) 0.5642(9) 0.4409(5) 0.069 Uiso 1 calc R . C11 C 0.4695(7) 0.5863(7) 0.3314(6) 0.056(3) Uani 1 d . . H11 H 0.4988(7) 0.6460(7) 0.3393(6) 0.067 Uiso 1 calc R . C12 C 0.4462(6) 0.5475(6) 0.2585(5) 0.039(2) Uani 1 d . . H12 H 0.4586(6) 0.5820(6) 0.2168(5) 0.047 Uiso 1 calc R . C13 C 0.4457(5) 0.3034(5) 0.1613(4) 0.0259(13) Uani 1 d . . C14 C 0.5289(5) 0.2978(6) 0.2142(5) 0.040(2) Uani 1 d . . H14 H 0.5457(5) 0.3472(6) 0.2501(5) 0.048 Uiso 1 calc R . C15 C 0.5878(6) 0.2225(6) 0.2159(6) 0.051(2) Uani 1 d . . H15 H 0.6435(6) 0.2195(6) 0.2538(6) 0.062 Uiso 1 calc R . C16 C 0.5667(7) 0.1529(6) 0.1638(6) 0.052(2) Uani 1 d . . H16 H 0.6077(7) 0.1013(6) 0.1652(6) 0.063 Uiso 1 calc R . C17 C 0.4853(7) 0.1563(7) 0.1082(6) 0.054(2) Uani 1 d . . H17 H 0.4712(7) 0.1082(7) 0.0709(6) 0.065 Uiso 1 calc R . C18 C 0.4250(6) 0.2308(6) 0.1078(5) 0.040(2) Uani 1 d . . H18 H 0.3686(6) 0.2327(6) 0.0707(5) 0.047 Uiso 1 calc R . C19 C 0.3552(5) 0.7354(5) 0.0919(4) 0.034(2) Uani 1 d . . C20 C 0.4497(6) 0.7496(6) 0.1015(5) 0.037(2) Uani 1 d . . H20 H 0.4881(6) 0.6994(6) 0.0922(5) 0.044 Uiso 1 calc R . C21 C 0.4884(7) 0.8360(7) 0.1245(6) 0.053(2) Uani 1 d . . H21 H 0.5531(7) 0.8449(7) 0.1305(6) 0.063 Uiso 1 calc R . C22 C 0.4340(9) 0.9096(7) 0.1388(5) 0.060(3) Uani 1 d . . H22 H 0.4613(9) 0.9688(7) 0.1545(5) 0.072 Uiso 1 calc R . C23 C 0.3395(8) 0.8974(6) 0.1304(5) 0.052(2) Uani 1 d . . H23 H 0.3020(8) 0.9472(6) 0.1417(5) 0.062 Uiso 1 calc R . C24 C 0.3006(7) 0.8112(5) 0.1053(5) 0.043(2) Uani 1 d . . H24 H 0.2355(7) 0.8035(5) 0.0970(5) 0.052 Uiso 1 calc R . C25 C 0.2390(5) 0.6473(6) -0.0397(4) 0.034(2) Uani 1 d . . C26 C 0.1997(5) 0.5725(7) -0.0833(5) 0.044(2) Uani 1 d . . H26 H 0.2035(5) 0.5110(7) -0.0622(5) 0.053 Uiso 1 calc R . C27 C 0.1535(7) 0.5874(10) -0.1601(6) 0.063(3) Uani 1 d . . H27 H 0.1247(7) 0.5366(10) -0.1904(6) 0.076 Uiso 1 calc R . C28 C 0.1512(7) 0.6768(10) -0.1900(6) 0.073(4) Uani 1 d . . H28 H 0.1204(7) 0.6870(10) -0.2413(6) 0.088 Uiso 1 calc R . C29 C 0.1923(7) 0.7512(9) -0.1473(6) 0.063(3) Uani 1 d . . H29 H 0.1908(7) 0.8121(9) -0.1693(6) 0.076 Uiso 1 calc R . C30 C 0.2362(6) 0.7374(7) -0.0717(5) 0.048(2) Uani 1 d . . H30 H 0.2643(6) 0.7889(7) -0.0418(5) 0.058 Uiso 1 calc R . C31 C 0.2127(5) 0.6112(5) 0.1120(5) 0.034(2) Uani 1 d . . C32 C 0.1234(6) 0.5822(6) 0.0773(5) 0.043(2) Uani 1 d . . H32 H 0.1079(6) 0.5690(6) 0.0244(5) 0.052 Uiso 1 calc R . C33 C 0.0563(7) 0.5729(8) 0.1219(7) 0.057(3) Uani 1 d . . H33 H -0.0041(7) 0.5513(8) 0.0994(7) 0.069 Uiso 1 calc R . C34 C 0.0788(8) 0.5950(8) 0.1978(7) 0.062(3) Uani 1 d . . H34 H 0.0330(8) 0.5906(8) 0.2272(7) 0.074 Uiso 1 calc R . C35 C 0.1657(8) 0.6231(7) 0.2313(6) 0.055(3) Uani 1 d . . H35 H 0.1802(8) 0.6365(7) 0.2842(6) 0.065 Uiso 1 calc R . C36 C 0.2336(6) 0.6326(6) 0.1899(5) 0.041(2) Uani 1 d . . H36 H 0.2938(6) 0.6534(6) 0.2140(5) 0.050 Uiso 1 calc R . O1 O 0.6912(6) 0.9687(7) 0.1350(6) 0.079(2) Uiso 1 d . . C37 C 0.7819(9) 0.9359(10) 0.1721(8) 0.075(3) Uiso 1 d . . C38 C 0.8259(10) 0.8953(10) 0.1085(9) 0.084(4) Uiso 1 d . . C39 C 0.7730(13) 0.9439(15) 0.0359(12) 0.115(6) Uiso 1 d . . C40 C 0.6843(13) 0.9713(13) 0.0559(11) 0.103(5) Uiso 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 0.0269(2) 0.0212(2) 0.0201(2) 0.00061(8) 0.00813(13) 0.00056(8) Se1 0.0360(4) 0.0285(4) 0.0315(4) 0.0103(3) 0.0172(3) 0.0084(3) Cu1 0.0457(6) 0.0556(7) 0.0379(6) -0.0133(5) 0.0067(4) -0.0020(5) Cl1 0.0581(15) 0.085(2) 0.092(2) -0.050(2) -0.0085(14) -0.0103(14) P1 0.0292(8) 0.0242(8) 0.0209(8) 0.0018(7) 0.0064(6) -0.0036(6) P2 0.0278(8) 0.0254(9) 0.0259(9) -0.0008(7) 0.0090(7) 0.0045(7) C1 0.028(3) 0.027(3) 0.031(4) 0.005(3) 0.006(3) -0.006(3) C2 0.038(4) 0.032(4) 0.035(4) -0.005(3) 0.005(3) -0.001(3) C3 0.048(5) 0.044(5) 0.041(5) -0.005(4) -0.001(4) -0.004(4) C4 0.032(4) 0.050(5) 0.069(6) 0.007(5) 0.001(4) -0.002(4) C5 0.030(4) 0.056(5) 0.055(5) 0.014(4) 0.018(4) -0.005(4) C6 0.041(4) 0.040(4) 0.036(4) 0.007(3) 0.014(3) -0.011(3) C7 0.034(4) 0.035(4) 0.020(3) -0.004(3) 0.012(3) 0.001(3) C8 0.045(4) 0.048(5) 0.026(4) 0.003(3) 0.009(3) -0.007(4) C9 0.050(5) 0.084(7) 0.021(4) 0.001(4) 0.006(3) -0.017(5) C10 0.075(7) 0.075(7) 0.024(4) -0.016(5) 0.014(4) 0.000(6) C11 0.061(6) 0.048(5) 0.052(6) -0.018(4) -0.003(4) -0.003(4) C12 0.046(4) 0.033(4) 0.035(4) -0.003(3) 0.001(3) -0.009(3) C13 0.035(3) 0.021(3) 0.023(3) 0.007(3) 0.010(3) 0.000(3) C14 0.037(4) 0.045(5) 0.038(4) 0.007(4) 0.009(3) 0.006(3) C15 0.040(4) 0.039(5) 0.071(6) 0.006(5) 0.005(4) 0.009(4) C16 0.060(5) 0.030(4) 0.067(6) 0.014(4) 0.014(5) 0.011(4) C17 0.071(6) 0.037(5) 0.056(6) -0.009(4) 0.019(5) 0.002(4) C18 0.048(4) 0.031(4) 0.039(4) -0.006(3) 0.010(3) -0.004(3) C19 0.046(4) 0.023(3) 0.030(4) 0.000(3) 0.006(3) 0.006(3) C20 0.045(4) 0.033(4) 0.031(4) 0.006(3) 0.008(3) -0.003(3) C21 0.064(6) 0.044(5) 0.045(5) -0.003(4) 0.003(4) -0.020(4) C22 0.106(9) 0.035(5) 0.034(5) -0.004(4) 0.005(5) -0.015(5) C23 0.093(8) 0.029(4) 0.041(5) -0.005(4) 0.030(5) 0.006(4) C24 0.060(5) 0.027(4) 0.047(5) 0.001(3) 0.021(4) 0.011(4) C25 0.029(3) 0.045(4) 0.029(4) 0.004(3) 0.006(3) 0.011(3) C26 0.034(4) 0.059(5) 0.040(4) -0.006(4) 0.009(3) 0.004(4) C27 0.045(5) 0.099(9) 0.041(5) -0.013(6) 0.000(4) -0.008(5) C28 0.052(6) 0.114(11) 0.044(6) 0.009(6) -0.009(5) 0.017(6) C29 0.061(6) 0.086(8) 0.042(5) 0.027(5) 0.008(4) 0.021(6) C30 0.052(5) 0.048(5) 0.040(5) 0.019(4) 0.002(4) 0.013(4) C31 0.034(4) 0.026(3) 0.043(4) 0.004(3) 0.013(3) 0.010(3) C32 0.037(4) 0.050(5) 0.047(5) 0.006(4) 0.018(3) 0.001(4) C33 0.042(5) 0.061(6) 0.077(7) 0.021(5) 0.030(5) 0.013(4) C34 0.068(7) 0.060(6) 0.073(7) 0.028(5) 0.050(6) 0.026(5) C35 0.084(7) 0.049(5) 0.046(5) 0.008(4) 0.047(5) 0.021(5) C36 0.053(5) 0.037(4) 0.035(4) 0.003(3) 0.013(4) 0.009(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.279(2) . ? Pt1 P2 2.291(2) . ? Pt1 Se1 2.4741(8) . ? Pt1 Se1 2.4847(8) 3_665 ? Pt1 Cu1 2.9162(12) 3_665 ? Pt1 Cu1 3.0467(13) . ? Se1 Cu1 2.2743(14) . ? Se1 Pt1 2.4848(8) 3_665 ? Cu1 Cl1 2.129(3) . ? Cu1 Pt1 2.9162(12) 3_665 ? P1 C7 1.802(7) . ? P1 C13 1.829(7) . ? P1 C1 1.830(7) . ? P2 C19 1.820(8) . ? P2 C25 1.829(8) . ? P2 C31 1.832(8) . ? C1 C6 1.378(11) . ? C1 C2 1.403(10) . ? C2 C3 1.406(11) . ? C3 C4 1.361(15) . ? C4 C5 1.377(14) . ? C5 C6 1.392(11) . ? C7 C8 1.384(11) . ? C7 C12 1.400(11) . ? C8 C9 1.403(12) . ? C9 C10 1.36(2) . ? C10 C11 1.38(2) . ? C11 C12 1.397(12) . ? C13 C14 1.386(10) . ? C13 C18 1.400(10) . ? C14 C15 1.379(12) . ? C15 C16 1.354(14) . ? C16 C17 1.391(15) . ? C17 C18 1.386(13) . ? C19 C20 1.388(11) . ? C19 C24 1.401(10) . ? C20 C21 1.381(12) . ? C21 C22 1.38(2) . ? C22 C23 1.39(2) . ? C23 C24 1.388(12) . ? C25 C26 1.375(12) . ? C25 C30 1.403(12) . ? C26 C27 1.420(13) . ? C27 C28 1.38(2) . ? C28 C29 1.37(2) . ? C29 C30 1.390(12) . ? C31 C32 1.398(12) . ? C31 C36 1.404(12) . ? C32 C33 1.415(12) . ? C33 C34 1.37(2) . ? C34 C35 1.36(2) . ? C35 C36 1.384(13) . ? O1 C40 1.41(2) . ? O1 C37 1.44(2) . ? C37 C38 1.55(2) . ? C38 C39 1.53(2) . ? C39 C40 1.49(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 100.30(7) . . ? P1 Pt1 Se1 90.68(5) . . ? P2 Pt1 Se1 167.96(5) . . ? P1 Pt1 Se1 170.75(5) . 3_665 ? P2 Pt1 Se1 87.49(5) . 3_665 ? Se1 Pt1 Se1 82.04(3) . 3_665 ? P1 Pt1 Cu1 123.56(5) . 3_665 ? P2 Pt1 Cu1 102.40(5) . 3_665 ? Se1 Pt1 Cu1 75.09(4) . 3_665 ? Se1 Pt1 Cu1 49.01(3) 3_665 3_665 ? P1 Pt1 Cu1 106.59(5) . . ? P2 Pt1 Cu1 123.57(5) . . ? Se1 Pt1 Cu1 47.26(3) . . ? Se1 Pt1 Cu1 72.53(4) 3_665 . ? Cu1 Pt1 Cu1 102.31(4) 3_665 . ? Cu1 Se1 Pt1 79.70(4) . . ? Cu1 Se1 Pt1 75.44(4) . 3_665 ? Pt1 Se1 Pt1 97.96(3) . 3_665 ? Cl1 Cu1 Se1 176.90(11) . . ? Cl1 Cu1 Pt1 122.87(12) . 3_665 ? Se1 Cu1 Pt1 55.55(3) . 3_665 ? Cl1 Cu1 Pt1 129.90(10) . . ? Se1 Cu1 Pt1 53.03(3) . . ? Pt1 Cu1 Pt1 77.69(4) 3_665 . ? C7 P1 C13 102.1(3) . . ? C7 P1 C1 109.0(3) . . ? C13 P1 C1 104.9(3) . . ? C7 P1 Pt1 115.6(3) . . ? C13 P1 Pt1 112.7(2) . . ? C1 P1 Pt1 111.6(2) . . ? C19 P2 C25 105.0(4) . . ? C19 P2 C31 102.0(4) . . ? C25 P2 C31 104.4(3) . . ? C19 P2 Pt1 111.9(2) . . ? C25 P2 Pt1 111.0(3) . . ? C31 P2 Pt1 121.0(2) . . ? C6 C1 C2 119.7(7) . . ? C6 C1 P1 124.7(6) . . ? C2 C1 P1 115.6(6) . . ? C1 C2 C3 118.5(8) . . ? C4 C3 C2 121.2(8) . . ? C3 C4 C5 120.0(8) . . ? C4 C5 C6 120.1(8) . . ? C1 C6 C5 120.5(8) . . ? C8 C7 C12 118.1(7) . . ? C8 C7 P1 122.8(6) . . ? C12 C7 P1 119.0(6) . . ? C7 C8 C9 120.1(8) . . ? C10 C9 C8 120.9(8) . . ? C9 C10 C11 120.3(8) . . ? C10 C11 C12 119.2(9) . . ? C11 C12 C7 121.3(8) . . ? C14 C13 C18 117.4(7) . . ? C14 C13 P1 120.3(6) . . ? C18 C13 P1 121.2(5) . . ? C15 C14 C13 121.6(8) . . ? C16 C15 C14 120.2(9) . . ? C15 C16 C17 120.5(8) . . ? C18 C17 C16 119.2(9) . . ? C17 C18 C13 121.0(8) . . ? C20 C19 C24 118.2(7) . . ? C20 C19 P2 120.9(6) . . ? C24 C19 P2 120.7(6) . . ? C21 C20 C19 120.5(8) . . ? C22 C21 C20 120.7(10) . . ? C21 C22 C23 120.2(9) . . ? C22 C23 C24 119.0(9) . . ? C23 C24 C19 121.4(9) . . ? C26 C25 C30 120.0(8) . . ? C26 C25 P2 118.1(6) . . ? C30 C25 P2 121.7(7) . . ? C25 C26 C27 119.8(10) . . ? C28 C27 C26 119.0(11) . . ? C29 C28 C27 121.5(10) . . ? C28 C29 C30 119.8(11) . . ? C29 C30 C25 119.9(10) . . ? C32 C31 C36 119.5(8) . . ? C32 C31 P2 121.2(6) . . ? C36 C31 P2 119.4(6) . . ? C31 C32 C33 119.2(9) . . ? C34 C33 C32 119.8(10) . . ? C35 C34 C33 120.8(9) . . ? C34 C35 C36 121.3(9) . . ? C35 C36 C31 119.4(9) . . ? C40 O1 C37 109.4(11) . . ? O1 C37 C38 106.2(11) . . ? C39 C38 C37 104.1(13) . . ? C40 C39 C38 103.1(16) . . ? O1 C40 C39 111.4(15) . . ? _refine_diff_density_max 2.966 _refine_diff_density_min -2.924 _refine_diff_density_rms 0.269 #=END data_2 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural [Pt2Ag2Se2Cl2(PPh3)4]*C6H6*2H2O _chemical_formula_analytical ? _chemical_formula_sum 'C72 H60 Ag2 Cl2 O2 P4 Pt2 Se2' _chemical_formula_weight 1987.88 _chemical_melting_point ? _chemical_compound_source ? 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' 'Ag' 'Ag' -0.8971 1.1015 '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 11.386(2) _cell_length_b 13.490(3) _cell_length_c 14.169(3) _cell_angle_alpha 64.73(3) _cell_angle_beta 80.95(3) _cell_angle_gamma 70.48(3) _cell_volume 1854.7(6) _cell_formula_units_Z 1 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.780 _exptl_crystal_density_method ? _exptl_crystal_F_000 956 _exptl_absorpt_coefficient_mu 5.464 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKa _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6759 _diffrn_reflns_av_R_equivalents 0.0529 _diffrn_reflns_av_sigmaI/netI 0.0387 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 26.04 _reflns_number_total 5205 _reflns_number_observed 4434 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[s^2^(Fo^2^)+( 0.1246P)^2^+9.5278P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5205 _refine_ls_number_parameters 395 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0746 _refine_ls_R_factor_obs 0.0651 _refine_ls_wR_factor_all 0.1990 _refine_ls_wR_factor_obs 0.1850 _refine_ls_goodness_of_fit_all 1.117 _refine_ls_goodness_of_fit_obs 1.130 _refine_ls_restrained_S_all 1.117 _refine_ls_restrained_S_obs 1.130 _refine_ls_shift/esd_max 0.006 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 0.06887(4) -0.09516(4) 0.13376(3) 0.0362(2) Uani 1 d . . Ag1 Ag 0.14263(12) -0.12745(11) -0.06909(9) 0.0586(3) Uani 1 d . . Se1 Se -0.07333(13) -0.09089(11) 0.01551(9) 0.0421(3) Uani 1 d . . Cl1 Cl 0.3311(5) -0.1728(5) -0.1603(5) 0.087(2) Uani 1 d . . P1 P 0.0474(3) -0.2632(3) 0.2640(2) 0.0380(6) Uani 1 d . . P2 P 0.2095(3) -0.0720(3) 0.2189(2) 0.0378(7) Uani 1 d . . C1 C -0.0636(13) -0.3246(9) 0.2462(10) 0.042(3) Uani 1 d . . C2 C -0.1585(15) -0.3486(13) 0.3178(12) 0.053(3) Uani 1 d . . H2 H -0.1710(15) -0.3255(13) 0.3742(12) 0.064 Uiso 1 calc R . C3 C -0.2391(19) -0.4071(16) 0.3103(17) 0.068(5) Uani 1 d . . H3 H -0.3026(19) -0.4255(16) 0.3608(17) 0.082 Uiso 1 calc R . C4 C -0.2172(22) -0.4356(14) 0.2222(20) 0.082(8) Uani 1 d . . H4 H -0.2708(22) -0.4710(14) 0.2120(20) 0.098 Uiso 1 calc R . C5 C -0.1234(19) -0.4146(13) 0.1518(14) 0.061(4) Uani 1 d . . H5 H -0.1105(19) -0.4375(13) 0.0953(14) 0.073 Uiso 1 calc R . C6 C -0.0462(16) -0.3591(11) 0.1629(13) 0.052(4) Uani 1 d . . H6 H 0.0192(16) -0.3443(11) 0.1134(13) 0.062 Uiso 1 calc R . C7 C -0.0097(12) -0.2436(11) 0.3846(10) 0.042(3) Uani 1 d . . C8 C 0.0319(14) -0.3196(12) 0.4824(11) 0.048(3) Uani 1 d . . H8 H 0.0983(14) -0.3879(12) 0.4912(11) 0.058 Uiso 1 calc R . C9 C -0.0233(19) -0.2971(13) 0.5706(11) 0.059(4) Uani 1 d . . H9 H 0.0060(19) -0.3505(13) 0.6384(11) 0.070 Uiso 1 calc R . C10 C -0.1187(16) -0.1986(15) 0.5589(12) 0.059(4) Uani 1 d . . H10 H -0.1552(16) -0.1830(15) 0.6180(12) 0.070 Uiso 1 calc R . C11 C -0.1614(16) -0.1214(15) 0.4587(13) 0.061(4) Uani 1 d . . H11 H -0.2286(16) -0.0538(15) 0.4507(13) 0.073 Uiso 1 calc R . C12 C -0.1082(15) -0.1409(13) 0.3702(11) 0.051(3) Uani 1 d . . H12 H -0.1371(15) -0.0871(13) 0.3024(11) 0.061 Uiso 1 calc R . C13 C 0.1867(13) -0.3858(12) 0.2869(11) 0.046(3) Uani 1 d . . C14 C 0.1906(16) -0.4966(13) 0.3642(13) 0.056(3) Uani 1 d . . H14 H 0.1203(16) -0.5075(13) 0.4088(13) 0.067 Uiso 1 calc R . C15 C 0.2955(16) -0.5886(15) 0.3752(17) 0.067(5) Uani 1 d . . H15 H 0.2974(16) -0.6627(15) 0.4269(17) 0.080 Uiso 1 calc R . C16 C 0.3973(17) -0.5728(13) 0.3112(17) 0.067(5) Uani 1 d . . H16 H 0.4699(17) -0.6364(13) 0.3200(17) 0.080 Uiso 1 calc R . C17 C 0.3967(15) -0.4659(16) 0.2337(16) 0.066(4) Uani 1 d . . H17 H 0.4676(15) -0.4576(16) 0.1892(16) 0.079 Uiso 1 calc R . C18 C 0.2906(13) -0.3689(12) 0.2208(12) 0.049(3) Uani 1 d . . H18 H 0.2897(13) -0.2950(12) 0.1692(12) 0.058 Uiso 1 calc R . C19 C 0.3646(13) -0.1021(11) 0.1646(10) 0.041(3) Uani 1 d . . C20 C 0.4678(14) -0.1056(12) 0.2120(11) 0.047(3) Uani 1 d . . H20 H 0.4553(14) -0.0920(12) 0.2739(11) 0.057 Uiso 1 calc R . C21 C 0.5854(16) -0.1283(14) 0.1693(14) 0.058(4) Uani 1 d . . H21 H 0.6531(16) -0.1274(14) 0.2001(14) 0.069 Uiso 1 calc R . C22 C 0.6058(15) -0.1525(14) 0.0814(16) 0.063(4) Uani 1 d . . H22 H 0.6880(15) -0.1707(14) 0.0538(16) 0.075 Uiso 1 calc R . C23 C 0.5073(16) -0.1505(14) 0.0330(14) 0.059(4) Uani 1 d . . H23 H 0.5213(16) -0.1669(14) -0.0274(14) 0.071 Uiso 1 calc R . C24 C 0.3903(15) -0.1246(11) 0.0742(11) 0.046(3) Uani 1 d . . H24 H 0.3229(15) -0.1216(11) 0.0402(11) 0.056 Uiso 1 calc R . C25 C 0.1661(12) 0.0771(10) 0.2027(8) 0.039(3) Uani 1 d . . C26 C 0.2529(14) 0.1376(11) 0.1726(10) 0.047(3) Uani 1 d . . H26 H 0.3379(14) 0.0993(11) 0.1635(10) 0.056 Uiso 1 calc R . C27 C 0.2175(22) 0.2546(14) 0.1554(14) 0.072(5) Uani 1 d . . H27 H 0.2776(22) 0.2950(14) 0.1355(14) 0.086 Uiso 1 calc R . C28 C 0.0926(21) 0.3096(13) 0.1681(12) 0.067(5) Uani 1 d . . H28 H 0.0666(21) 0.3885(13) 0.1562(12) 0.081 Uiso 1 calc R . C29 C 0.0073(18) 0.2501(16) 0.1977(13) 0.072(6) Uani 1 d . . H29 H -0.0777(18) 0.2890(16) 0.2059(13) 0.086 Uiso 1 calc R . C30 C 0.0413(13) 0.1339(13) 0.2161(11) 0.047(3) Uani 1 d . . H30 H -0.0194(13) 0.0940(13) 0.2374(11) 0.056 Uiso 1 calc R . C31 C 0.2355(12) -0.1526(11) 0.3586(10) 0.042(3) Uani 1 d . . C32 C 0.1700(15) -0.1039(13) 0.4315(10) 0.050(3) Uani 1 d . . H32 H 0.1123(15) -0.0290(13) 0.4068(10) 0.060 Uiso 1 calc R . C33 C 0.1907(15) -0.1660(16) 0.5379(12) 0.057(4) Uani 1 d . . H33 H 0.1454(15) -0.1340(16) 0.5858(12) 0.068 Uiso 1 calc R . C34 C 0.2760(16) -0.2727(14) 0.5742(10) 0.053(3) Uani 1 d . . H34 H 0.2916(16) -0.3137(14) 0.6468(10) 0.063 Uiso 1 calc R . C35 C 0.3412(17) -0.3221(13) 0.5033(11) 0.053(4) Uani 1 d . . H35 H 0.4006(17) -0.3961(13) 0.5280(11) 0.064 Uiso 1 calc R . C36 C 0.3173(15) -0.2616(13) 0.3983(11) 0.052(3) Uani 1 d . . H36 H 0.3589(15) -0.2965(13) 0.3516(11) 0.062 Uiso 1 calc R . C37 C 0.5054(19) 0.0132(17) 0.3975(16) 0.071(4) Uiso 1 d . . C38 C 0.5201(20) 0.0997(17) 0.4214(16) 0.073(4) Uiso 1 d . . C39 C 0.4875(21) -0.0833(19) 0.4745(17) 0.079(5) Uiso 1 d . . O1 O 0.3233(15) -0.4111(13) -0.1343(12) 0.083(4) Uiso 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 0.0363(3) 0.0376(3) 0.0292(3) -0.0083(2) -0.0043(2) -0.0097(2) Ag1 0.0539(7) 0.0664(7) 0.0480(6) -0.0234(6) -0.0035(5) -0.0070(6) Se1 0.0471(8) 0.0419(6) 0.0331(6) -0.0052(5) -0.0099(5) -0.0171(6) Cl1 0.081(3) 0.093(3) 0.102(4) -0.060(3) 0.039(3) -0.036(3) P1 0.036(2) 0.0389(14) 0.0336(14) -0.0107(13) -0.0023(13) -0.0091(14) P2 0.034(2) 0.0434(15) 0.0351(14) -0.0148(14) -0.0079(13) -0.0086(14) C1 0.047(7) 0.024(5) 0.043(6) -0.003(5) -0.009(6) -0.007(5) C2 0.046(8) 0.050(7) 0.051(7) -0.009(7) 0.005(7) -0.016(7) C3 0.061(11) 0.064(9) 0.081(12) -0.022(10) -0.007(10) -0.029(9) C4 0.085(15) 0.042(8) 0.116(18) -0.028(11) -0.061(16) 0.005(10) C5 0.068(11) 0.045(7) 0.058(9) -0.013(8) -0.025(9) -0.002(8) C6 0.060(9) 0.032(6) 0.061(9) -0.012(7) -0.018(8) -0.013(7) C7 0.036(7) 0.045(6) 0.036(6) -0.008(6) 0.004(5) -0.013(6) C8 0.051(8) 0.042(6) 0.045(7) -0.014(6) -0.012(7) -0.004(7) C9 0.086(12) 0.050(7) 0.033(6) -0.002(7) 0.000(7) -0.031(8) C10 0.070(10) 0.074(10) 0.047(7) -0.033(8) 0.015(7) -0.035(9) C11 0.058(9) 0.066(9) 0.059(9) -0.035(9) 0.010(8) -0.011(8) C12 0.052(9) 0.050(7) 0.040(6) -0.010(7) -0.007(7) -0.010(7) C13 0.042(7) 0.043(6) 0.045(7) -0.010(6) -0.010(6) -0.011(6) C14 0.055(9) 0.045(7) 0.055(8) -0.006(7) 0.009(7) -0.023(7) C15 0.043(9) 0.053(8) 0.090(13) -0.022(10) -0.005(9) -0.003(8) C16 0.053(10) 0.038(7) 0.098(13) -0.025(9) -0.025(10) 0.008(8) C17 0.034(7) 0.066(10) 0.092(13) -0.034(11) 0.008(8) -0.011(8) C18 0.038(7) 0.047(7) 0.050(7) -0.013(7) -0.005(6) -0.008(6) C19 0.041(7) 0.038(6) 0.042(6) -0.012(6) 0.005(6) -0.019(6) C20 0.047(8) 0.045(6) 0.044(7) -0.013(6) -0.004(6) -0.013(6) C21 0.049(9) 0.047(7) 0.058(9) -0.003(8) -0.008(8) -0.011(7) C22 0.041(8) 0.044(7) 0.086(12) -0.020(9) 0.014(8) -0.008(7) C23 0.057(9) 0.053(8) 0.062(9) -0.024(8) 0.010(8) -0.014(8) C24 0.061(9) 0.037(6) 0.043(7) -0.009(6) 0.000(6) -0.027(6) C25 0.048(7) 0.040(6) 0.023(5) -0.013(5) -0.002(5) -0.004(6) C26 0.053(8) 0.031(5) 0.035(6) 0.001(5) 0.010(6) -0.010(6) C27 0.111(16) 0.047(8) 0.057(9) -0.017(8) 0.017(10) -0.039(10) C28 0.101(15) 0.040(7) 0.043(7) -0.006(7) 0.005(9) -0.017(9) C29 0.076(12) 0.074(11) 0.051(8) -0.039(9) -0.017(9) 0.018(10) C30 0.039(7) 0.057(7) 0.045(7) -0.020(7) -0.005(6) -0.014(7) C31 0.038(7) 0.040(6) 0.039(6) -0.009(6) -0.009(6) -0.006(6) C32 0.061(9) 0.051(7) 0.033(6) -0.010(6) 0.002(6) -0.020(7) C33 0.060(9) 0.087(11) 0.039(7) -0.029(8) 0.009(7) -0.042(9) C34 0.060(9) 0.068(9) 0.029(6) 0.000(7) -0.003(6) -0.041(8) C35 0.070(11) 0.048(7) 0.034(6) -0.004(6) -0.019(7) -0.016(8) C36 0.052(8) 0.052(7) 0.044(7) -0.015(7) 0.000(7) -0.013(7) _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 2.293(4) . ? Pt1 P2 2.318(3) . ? Pt1 Se1 2.4781(14) . ? Pt1 Se1 2.509(2) 2 ? Pt1 Ag1 3.028(2) 2 ? Pt1 Ag1 3.0366(13) . ? Ag1 Cl1 2.361(5) . ? Ag1 Se1 2.548(2) . ? Ag1 Pt1 3.028(2) 2 ? Se1 Pt1 2.509(2) 2 ? P1 C13 1.818(14) . ? P1 C1 1.823(14) . ? P1 C7 1.826(12) . ? P2 C19 1.799(14) . ? P2 C31 1.822(13) . ? P2 C25 1.823(12) . ? C1 C2 1.38(2) . ? C1 C6 1.41(2) . ? C2 C3 1.44(2) . ? C3 C4 1.42(3) . ? C4 C5 1.36(3) . ? C5 C6 1.39(2) . ? C7 C8 1.37(2) . ? C7 C12 1.42(2) . ? C8 C9 1.41(2) . ? C9 C10 1.37(2) . ? C10 C11 1.40(2) . ? C11 C12 1.39(2) . ? C13 C18 1.41(2) . ? C13 C14 1.42(2) . ? C14 C15 1.38(2) . ? C15 C16 1.37(3) . ? C16 C17 1.39(3) . ? C17 C18 1.42(2) . ? C19 C24 1.40(2) . ? C19 C20 1.42(2) . ? C20 C21 1.37(2) . ? C21 C22 1.38(2) . ? C22 C23 1.39(3) . ? C23 C24 1.36(2) . ? C25 C26 1.39(2) . ? C25 C30 1.40(2) . ? C26 C27 1.41(2) . ? C27 C28 1.39(3) . ? C28 C29 1.37(3) . ? C29 C30 1.40(2) . ? C31 C36 1.37(2) . ? C31 C32 1.44(2) . ? C32 C33 1.39(2) . ? C33 C34 1.37(2) . ? C34 C35 1.42(2) . ? C35 C36 1.38(2) . ? C37 C39 1.35(3) . ? C37 C38 1.41(2) . ? C38 C39 1.39(3) 2_656 ? C39 C38 1.39(3) 2_656 ? 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 96.63(12) . . ? P1 Pt1 Se1 93.47(9) . . ? P2 Pt1 Se1 169.79(9) . . ? P1 Pt1 Se1 174.56(9) . 2 ? P2 Pt1 Se1 88.54(10) . 2 ? Se1 Pt1 Se1 81.42(5) . 2 ? P1 Pt1 Ag1 122.61(9) . 2 ? P2 Pt1 Ag1 105.97(8) . 2 ? Se1 Pt1 Ag1 69.45(5) . 2 ? Se1 Pt1 Ag1 53.82(5) 2 2 ? P1 Pt1 Ag1 109.54(8) . . ? P2 Pt1 Ag1 120.51(9) . . ? Se1 Pt1 Ag1 53.89(4) . . ? Se1 Pt1 Ag1 68.95(4) 2 . ? Ag1 Pt1 Ag1 102.88(4) 2 . ? Cl1 Ag1 Se1 171.59(15) . . ? Cl1 Ag1 Pt1 128.1(2) . 2 ? Se1 Ag1 Pt1 52.62(4) . 2 ? Cl1 Ag1 Pt1 135.9(2) . . ? Se1 Ag1 Pt1 51.79(4) . . ? Pt1 Ag1 Pt1 77.12(4) 2 . ? Pt1 Se1 Pt1 98.58(5) . 2 ? Pt1 Se1 Ag1 74.32(5) . . ? Pt1 Se1 Ag1 73.56(6) 2 . ? C13 P1 C1 99.0(6) . . ? C13 P1 C7 111.0(6) . . ? C1 P1 C7 102.2(6) . . ? C13 P1 Pt1 114.4(5) . . ? C1 P1 Pt1 118.3(4) . . ? C7 P1 Pt1 110.8(5) . . ? C19 P2 C31 102.5(6) . . ? C19 P2 C25 105.6(6) . . ? C31 P2 C25 103.3(5) . . ? C19 P2 Pt1 112.1(4) . . ? C31 P2 Pt1 121.9(5) . . ? C25 P2 Pt1 109.9(4) . . ? C2 C1 C6 118.1(13) . . ? C2 C1 P1 122.0(10) . . ? C6 C1 P1 119.6(11) . . ? C1 C2 C3 122.6(15) . . ? C4 C3 C2 115.4(19) . . ? C5 C4 C3 123.1(16) . . ? C4 C5 C6 119.6(16) . . ? C5 C6 C1 121.1(17) . . ? C8 C7 C12 120.4(11) . . ? C8 C7 P1 125.5(9) . . ? C12 C7 P1 114.0(10) . . ? C7 C8 C9 120.4(12) . . ? C10 C9 C8 120.4(14) . . ? C9 C10 C11 119.1(12) . . ? C12 C11 C10 121.8(14) . . ? C11 C12 C7 117.9(13) . . ? C18 C13 C14 120.1(13) . . ? C18 C13 P1 117.6(11) . . ? C14 C13 P1 122.3(12) . . ? C15 C14 C13 120.5(17) . . ? C16 C15 C14 119.8(18) . . ? C15 C16 C17 121.5(15) . . ? C16 C17 C18 120.3(17) . . ? C13 C18 C17 117.9(15) . . ? C24 C19 C20 116.6(12) . . ? C24 C19 P2 121.9(10) . . ? C20 C19 P2 121.5(9) . . ? C21 C20 C19 120.6(13) . . ? C20 C21 C22 120.3(15) . . ? C21 C22 C23 120.7(14) . . ? C24 C23 C22 118.6(14) . . ? C23 C24 C19 123.1(13) . . ? C26 C25 C30 119.0(11) . . ? C26 C25 P2 121.7(9) . . ? C30 C25 P2 119.2(11) . . ? C25 C26 C27 121.4(14) . . ? C28 C27 C26 118.6(18) . . ? C29 C28 C27 120.1(14) . . ? C28 C29 C30 122.0(15) . . ? C29 C30 C25 119.0(15) . . ? C36 C31 C32 117.5(12) . . ? C36 C31 P2 121.7(10) . . ? C32 C31 P2 120.7(9) . . ? C33 C32 C31 120.3(13) . . ? C34 C33 C32 120.4(13) . . ? C33 C34 C35 120.0(12) . . ? C36 C35 C34 119.3(13) . . ? C31 C36 C35 122.4(13) . . ? C39 C37 C38 120.4(17) . . ? C39 C38 C37 118.0(21) 2_656 . ? C37 C39 C38 121.6(19) . 2_656 ? _refine_diff_density_max 1.764 _refine_diff_density_min -1.967 _refine_diff_density_rms 0.189 #=END data_p-1 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural [PdAuSe(SeH)(PPh3)2]2*2C4H8O _chemical_formula_analytical ? _chemical_formula_sum 'C80 H60 Au2 O2 P4 Pd2 Se4' _chemical_formula_weight 2099.73 _chemical_melting_point ? _chemical_compound_source ? 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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.004(2) _cell_length_b 12.939(3) _cell_length_c 14.452(3) _cell_angle_alpha 70.27(3) _cell_angle_beta 76.32(3) _cell_angle_gamma 82.27(3) _cell_volume 1878.6(7) _cell_formula_units_Z 1 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.856 _exptl_crystal_density_method ? _exptl_crystal_F_000 1002 _exptl_absorpt_coefficient_mu 6.432 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKa _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5160 _diffrn_reflns_av_R_equivalents 0.0732 _diffrn_reflns_av_sigmaI/netI 0.0849 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 22.50 _reflns_number_total 3693 _reflns_number_observed 2657 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 258 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[s^2^(Fo^2^)+( 0.1407P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3435 _refine_ls_number_parameters 399 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1037 _refine_ls_R_factor_obs 0.0747 _refine_ls_wR_factor_all 0.2087 _refine_ls_wR_factor_obs 0.1826 _refine_ls_goodness_of_fit_all 1.011 _refine_ls_goodness_of_fit_obs 1.087 _refine_ls_restrained_S_all 1.036 _refine_ls_restrained_S_obs 1.087 _refine_ls_shift/esd_max -0.156 _refine_ls_shift/esd_mean 0.008 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au1 Au 0.43432(7) 0.69981(6) 0.50309(7) 0.0425(4) Uani 1 d . . Pd1 Pd 0.51824(14) 0.53641(11) 0.36319(12) 0.0361(5) Uani 1 d . . Se1 Se 0.6183(2) 0.5787(2) 0.4825(2) 0.0390(6) Uani 1 d . . Se2 Se 0.3974(2) 0.4950(2) 0.2595(2) 0.0553(7) Uani 1 d . . P1 P 0.2549(5) 0.8057(4) 0.5209(5) 0.0422(15) Uani 1 d . . P2 P 0.6566(5) 0.6351(4) 0.2271(4) 0.0416(15) Uani 1 d . . C1 C 0.8047(19) 0.2007(15) 0.3503(18) 0.043(6) Uani 1 d . . C2 C 0.7501(28) 0.2739(21) 0.2726(20) 0.064(8) Uani 1 d . . H2 H 0.6791(28) 0.3210(21) 0.2867(20) 0.077 Uiso 1 calc R . C3 C 0.8034(31) 0.2761(22) 0.1717(25) 0.074(9) Uani 1 d . . H3 H 0.7649(31) 0.3220(22) 0.1184(25) 0.089 Uiso 1 calc R . C4 C 0.9091(29) 0.2130(24) 0.1515(27) 0.076(10) Uani 1 d . . H4 H 0.9489(29) 0.2214(24) 0.0836(27) 0.091 Uiso 1 calc R . C5 C 0.9577(27) 0.1397(22) 0.2249(33) 0.086(12) Uani 1 d . . H5 H 1.0276(27) 0.0923(22) 0.2094(33) 0.103 Uiso 1 calc R . C6 C 0.9076(24) 0.1324(21) 0.3221(22) 0.061(8) Uani 1 d . . H6 H 0.9436(24) 0.0789(21) 0.3733(22) 0.073 Uiso 1 calc R . C7 C 0.8690(20) 0.2381(18) 0.5183(19) 0.051(7) Uani 1 d . . C8 C 0.8319(18) 0.3274(16) 0.5583(21) 0.048(7) Uani 1 d . . H8 H 0.7476(18) 0.3568(16) 0.5662(21) 0.058 Uiso 1 calc R . C9 C 0.9205(24) 0.3683(21) 0.5843(24) 0.063(8) Uani 1 d . . H9 H 0.8983(24) 0.4313(21) 0.6059(24) 0.076 Uiso 1 calc R . C10 C 1.0377(30) 0.3249(21) 0.5812(20) 0.069(9) Uani 1 d . . H10 H 1.0966(30) 0.3566(21) 0.6005(20) 0.083 Uiso 1 calc R . C11 C 1.0727(22) 0.2353(28) 0.5505(25) 0.082(11) Uani 1 d . . H11 H 1.1549(22) 0.2018(28) 0.5520(25) 0.099 Uiso 1 calc R . C12 C 0.9874(21) 0.1915(22) 0.5162(24) 0.064(8) Uani 1 d . . H12 H 1.0125(21) 0.1304(22) 0.4921(24) 0.076 Uiso 1 calc R . C13 C 0.7314(19) 0.0490(16) 0.5479(17) 0.037(5) Uani 1 d . . C14 C 0.7677(22) -0.0031(18) 0.6356(22) 0.057(7) Uani 1 d . . H14 H 0.8103(22) 0.0360(18) 0.6621(22) 0.068 Uiso 1 calc R . C15 C 0.7445(25) -0.1128(21) 0.6885(27) 0.081(11) Uani 1 d . . H15 H 0.7733(25) -0.1487(21) 0.7492(27) 0.097 Uiso 1 calc R . C16 C 0.6802(26) -0.1678(25) 0.6524(27) 0.071(9) Uani 1 d . . H16 H 0.6631(26) -0.2421(25) 0.6897(27) 0.085 Uiso 1 calc R . C17 C 0.6387(26) -0.1199(22) 0.5636(35) 0.094(15) Uani 1 d . . H17 H 0.5936(26) -0.1613(22) 0.5413(35) 0.113 Uiso 1 calc R . C18 C 0.6631(24) -0.0082(22) 0.5051(23) 0.068(8) Uani 1 d . . H18 H 0.6372(24) 0.0267(22) 0.4431(23) 0.081 Uiso 1 calc R . C19 C 0.6186(22) 0.6704(22) 0.1053(22) 0.070(9) Uani 1 d . . C20 C 0.5818(32) 0.7731(22) 0.0469(20) 0.080(10) Uani 1 d . . H20 H 0.5737(32) 0.8361(22) 0.0680(20) 0.096 Uiso 1 calc R . C21 C 0.5563(48) 0.7791(38) -0.0484(32) 0.137(20) Uani 1 d . . H21 H 0.5302(48) 0.8501(38) -0.0876(32) 0.165 Uiso 1 calc R . C22 C 0.5637(37) 0.7015(42) -0.0887(26) 0.111(16) Uani 1 d . . H22 H 0.5442(37) 0.7139(42) -0.1524(26) 0.133 Uiso 1 calc R . C23 C 0.6033(28) 0.5984(33) -0.0291(25) 0.095(13) Uani 1 d . . H23 H 0.6116(28) 0.5387(33) -0.0549(25) 0.115 Uiso 1 calc R . C24 C 0.6325(23) 0.5753(20) 0.0680(21) 0.064(8) Uani 1 d . . H24 H 0.6589(23) 0.5036(20) 0.1057(21) 0.077 Uiso 1 calc R . C25 C 0.6742(24) 0.7685(17) 0.2375(18) 0.052(7) Uani 1 d . . C26 C 0.5665(26) 0.8329(19) 0.2594(19) 0.064(8) Uani 1 d . . H26 H 0.4871(26) 0.8047(19) 0.2703(19) 0.077 Uiso 1 calc R . C27 C 0.5707(28) 0.9392(20) 0.2660(25) 0.070(9) Uani 1 d . . H27 H 0.4968(28) 0.9833(20) 0.2798(25) 0.084 Uiso 1 calc R . C28 C 0.6924(31) 0.9757(20) 0.2509(22) 0.080(11) Uani 1 d . . H28 H 0.7011(31) 1.0440(20) 0.2591(22) 0.096 Uiso 1 calc R . C29 C 0.7917(26) 0.9166(22) 0.2258(25) 0.078(11) Uani 1 d . . H29 H 0.8712(26) 0.9461(22) 0.2106(25) 0.094 Uiso 1 calc R . C30 C 0.7870(22) 0.8115(17) 0.2204(20) 0.047(6) Uani 1 d . . H30 H 0.8624(22) 0.7700(17) 0.2047(20) 0.056 Uiso 1 calc R . C31 C 0.8177(19) 0.5702(16) 0.2102(17) 0.039(6) Uani 1 d . . C32 C 0.9019(26) 0.5989(25) 0.1221(25) 0.076(10) Uani 1 d . . H32 H 0.8773(26) 0.6568(25) 0.0677(25) 0.091 Uiso 1 calc R . C33 C 1.0149(29) 0.5523(26) 0.1065(26) 0.085(11) Uani 1 d . . H33 H 1.0649(29) 0.5697(26) 0.0405(26) 0.102 Uiso 1 calc R . C34 C 1.0613(24) 0.4774(22) 0.1867(25) 0.066(8) Uani 1 d . . H34 H 1.1433(24) 0.4431(22) 0.1783(25) 0.079 Uiso 1 calc R . C35 C 0.9777(23) 0.4550(19) 0.2832(21) 0.064(8) Uani 1 d . . H35 H 1.0053(23) 0.4082(19) 0.3418(21) 0.076 Uiso 1 calc R . C36 C 0.8595(20) 0.5010(16) 0.2901(19) 0.045(6) Uani 1 d . . H36 H 0.8041(20) 0.4836(16) 0.3539(19) 0.054 Uiso 1 calc R . O1 O 0.2547(54) 0.9651(49) 0.0717(56) 0.253(24) Uiso 1 d . . C37 C 0.1448(68) 0.8831(67) 0.0430(74) 0.212(28) Uiso 1 d . . C38 C 0.1765(58) 0.8089(54) 0.1278(61) 0.171(22) Uiso 1 d . . C39 C 0.2149(81) 0.8424(78) 0.1980(84) 0.247(37) Uiso 1 d . . C40 C 0.1461(60) 0.9600(53) 0.1437(54) 0.172(21) Uiso 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 Au1 0.0441(5) 0.0332(5) 0.0590(7) -0.0228(4) -0.0066(4) -0.0177(4) Pd1 0.0426(9) 0.0294(8) 0.0422(11) -0.0167(7) -0.0025(7) -0.0192(7) Se1 0.0409(11) 0.0343(10) 0.0472(14) -0.0188(9) 0.0003(9) -0.0213(9) Se2 0.0653(15) 0.0608(14) 0.053(2) -0.0249(12) -0.0110(11) -0.0332(13) P1 0.046(3) 0.034(3) 0.055(4) -0.022(3) -0.006(3) -0.017(3) P2 0.055(3) 0.034(3) 0.041(3) -0.019(2) -0.001(3) -0.024(3) C1 0.043(12) 0.026(10) 0.056(15) -0.014(10) 0.006(11) -0.020(10) C2 0.106(21) 0.054(15) 0.048(17) -0.019(13) -0.030(15) -0.027(15) C3 0.119(25) 0.048(15) 0.069(22) -0.024(14) -0.033(18) -0.018(18) C4 0.081(21) 0.050(17) 0.095(26) -0.033(17) 0.009(18) -0.024(17) C5 0.061(18) 0.031(14) 0.159(39) -0.032(18) -0.005(21) -0.006(14) C6 0.068(16) 0.069(17) 0.055(17) -0.027(14) -0.001(13) -0.044(15) C7 0.049(14) 0.052(13) 0.060(17) -0.017(12) -0.014(11) -0.027(12) C8 0.031(11) 0.038(12) 0.098(21) -0.049(12) -0.010(11) -0.013(10) C9 0.056(15) 0.056(15) 0.098(25) -0.040(15) -0.038(15) 0.008(14) C10 0.124(26) 0.055(15) 0.052(17) -0.013(13) -0.040(16) -0.059(18) C11 0.031(13) 0.127(27) 0.092(24) -0.031(21) -0.011(13) -0.030(16) C12 0.041(14) 0.077(18) 0.094(23) -0.048(16) -0.021(13) -0.008(13) C13 0.053(12) 0.036(11) 0.040(14) -0.026(10) -0.012(10) -0.019(10) C14 0.064(15) 0.035(12) 0.078(21) -0.026(13) -0.013(14) -0.004(12) C15 0.067(17) 0.050(15) 0.094(25) -0.003(16) 0.020(16) -0.009(15) C16 0.077(18) 0.070(18) 0.076(23) -0.023(16) -0.008(16) -0.052(16) C17 0.065(17) 0.044(15) 0.187(43) -0.083(21) 0.031(23) -0.028(15) C18 0.078(17) 0.077(17) 0.076(21) -0.039(15) -0.022(14) -0.049(16) C19 0.048(14) 0.073(17) 0.075(20) 0.003(15) -0.004(13) -0.040(14) C20 0.151(29) 0.060(16) 0.035(16) -0.004(13) -0.029(17) -0.038(19) C21 0.240(53) 0.118(31) 0.056(26) 0.025(26) -0.082(29) -0.067(35) C22 0.147(33) 0.160(38) 0.035(19) -0.002(25) -0.037(19) -0.084(31) C23 0.089(21) 0.153(32) 0.058(22) -0.051(22) 0.032(18) -0.089(24) C24 0.079(17) 0.055(14) 0.062(19) -0.034(13) 0.023(14) -0.042(14) C25 0.078(16) 0.033(11) 0.043(15) -0.014(10) 0.005(13) -0.028(13) C26 0.088(19) 0.043(13) 0.045(16) -0.009(11) 0.020(14) -0.022(14) C27 0.094(20) 0.049(14) 0.083(23) -0.041(14) -0.007(17) -0.019(15) C28 0.140(27) 0.047(14) 0.071(21) -0.039(14) 0.007(19) -0.069(19) C29 0.073(17) 0.073(17) 0.110(25) -0.073(18) 0.032(17) -0.047(16) C30 0.058(13) 0.041(12) 0.059(17) -0.030(11) -0.017(12) -0.016(11) C31 0.053(13) 0.035(11) 0.034(14) -0.018(10) 0.002(11) -0.021(11) C32 0.066(18) 0.080(19) 0.073(23) -0.024(17) 0.005(16) -0.005(16) C33 0.071(20) 0.084(21) 0.077(23) -0.016(18) 0.023(18) -0.018(18) C34 0.055(15) 0.069(17) 0.087(23) -0.044(16) 0.004(15) -0.032(14) C35 0.068(17) 0.050(14) 0.062(18) -0.023(12) 0.021(14) -0.017(14) C36 0.043(13) 0.033(11) 0.057(16) -0.013(11) -0.001(11) -0.018(11) _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 Au1 P1 2.261(6) . ? Au1 Se1 2.412(2) . ? Au1 Pd1 3.067(2) 2_666 ? Au1 Pd1 3.300(2) . ? Pd1 P2 2.287(5) . ? Pd1 Se2 2.446(3) . ? Pd1 Se1 2.486(3) . ? Pd1 Se1 2.495(2) 2_666 ? Pd1 Au1 3.067(2) 2_666 ? Se1 Pd1 2.495(2) 2_666 ? P1 C1 1.80(2) 2_666 ? P1 C7 1.82(2) 2_666 ? P1 C13 1.81(2) 2_666 ? P2 C19 1.80(3) . ? P2 C25 1.82(2) . ? P2 C31 1.85(2) . ? C1 C2 1.40(4) . ? C1 C6 1.41(3) . ? C1 P1 1.80(2) 2_666 ? C2 C3 1.43(4) . ? C3 C4 1.36(4) . ? C4 C5 1.33(5) . ? C5 C6 1.36(5) . ? C7 C12 1.36(3) . ? C7 C8 1.43(3) . ? C7 P1 1.82(2) 2_666 ? C8 C9 1.35(3) . ? C9 C10 1.33(4) . ? C10 C11 1.35(5) . ? C11 C12 1.41(4) . ? C13 C14 1.34(3) . ? C13 C18 1.47(3) . ? C13 P1 1.81(2) 2_666 ? C14 C15 1.39(3) . ? C15 C16 1.36(5) . ? C16 C17 1.38(5) . ? C17 C18 1.43(4) . ? C19 C20 1.38(4) . ? C19 C24 1.48(4) . ? C20 C21 1.44(6) . ? C21 C22 1.31(6) . ? C22 C23 1.40(6) . ? C23 C24 1.44(4) . ? C25 C30 1.36(3) . ? C25 C26 1.39(4) . ? C26 C27 1.42(4) . ? C27 C28 1.42(4) . ? C28 C29 1.30(4) . ? C29 C30 1.40(3) . ? C31 C36 1.34(3) . ? C31 C32 1.35(4) . ? C32 C33 1.31(4) . ? C33 C34 1.39(4) . ? C34 C35 1.44(4) . ? C35 C36 1.35(3) . ? O1 C40 1.38(7) . ? O1 C37 1.91(11) . ? C37 C38 1.37(10) . ? C37 C40 2.03(12) . ? C38 C39 1.39(13) . ? C38 C40 2.02(10) . ? C39 C40 1.63(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 P1 Au1 Se1 176.38(14) . . ? P1 Au1 Pd1 125.78(14) . 2_666 ? Se1 Au1 Pd1 52.52(6) . 2_666 ? P1 Au1 Pd1 128.3(2) . . ? Se1 Au1 Pd1 48.61(7) . . ? Pd1 Au1 Pd1 70.44(6) 2_666 . ? P2 Pd1 Se2 93.2(2) . . ? P2 Pd1 Se1 92.3(2) . . ? Se2 Pd1 Se1 173.50(10) . . ? P2 Pd1 Se1 175.5(2) . 2_666 ? Se2 Pd1 Se1 89.92(8) . 2_666 ? Se1 Pd1 Se1 84.83(8) . 2_666 ? P2 Pd1 Au1 126.1(2) . 2_666 ? Se2 Pd1 Au1 97.97(8) . 2_666 ? Se1 Pd1 Au1 81.60(7) . 2_666 ? Se1 Pd1 Au1 50.12(6) 2_666 2_666 ? P2 Pd1 Au1 103.68(15) . . ? Se2 Pd1 Au1 128.21(9) . . ? Se1 Pd1 Au1 46.71(6) . . ? Se1 Pd1 Au1 76.83(7) 2_666 . ? Au1 Pd1 Au1 109.56(6) 2_666 . ? Au1 Se1 Pd1 84.68(9) . . ? Au1 Se1 Pd1 77.36(7) . 2_666 ? Pd1 Se1 Pd1 95.17(8) . 2_666 ? C1 P1 C7 106.1(10) 2_666 2_666 ? C1 P1 C13 105.0(10) 2_666 2_666 ? C7 P1 C13 106.4(11) 2_666 2_666 ? C1 P1 Au1 111.8(8) 2_666 . ? C7 P1 Au1 112.0(9) 2_666 . ? C13 P1 Au1 114.9(7) 2_666 . ? C19 P2 C25 103.1(12) . . ? C19 P2 C31 103.7(12) . . ? C25 P2 C31 105.2(10) . . ? C19 P2 Pd1 118.0(6) . . ? C25 P2 Pd1 110.7(7) . . ? C31 P2 Pd1 114.8(6) . . ? C2 C1 C6 116.5(24) . . ? C2 C1 P1 121.4(19) . 2_666 ? C6 C1 P1 122.1(19) . 2_666 ? C1 C2 C3 118.6(28) . . ? C4 C3 C2 120.4(31) . . ? C5 C4 C3 121.2(32) . . ? C4 C5 C6 120.1(28) . . ? C5 C6 C1 122.9(28) . . ? C12 C7 C8 119.7(21) . . ? C12 C7 P1 126.0(20) . 2_666 ? C8 C7 P1 114.3(17) . 2_666 ? C9 C8 C7 117.8(21) . . ? C10 C9 C8 123.2(25) . . ? C9 C10 C11 119.9(22) . . ? C10 C11 C12 120.2(27) . . ? C7 C12 C11 118.8(28) . . ? C14 C13 C18 120.8(20) . . ? C14 C13 P1 125.0(16) . 2_666 ? C18 C13 P1 113.9(19) . 2_666 ? C13 C14 C15 121.8(27) . . ? C16 C15 C14 119.2(35) . . ? C15 C16 C17 122.6(27) . . ? C16 C17 C18 120.3(28) . . ? C17 C18 C13 115.3(28) . . ? C20 C19 C24 119.9(29) . . ? C20 C19 P2 127.1(25) . . ? C24 C19 P2 113.0(21) . . ? C19 C20 C21 116.0(34) . . ? C22 C21 C20 129.7(39) . . ? C21 C22 C23 113.4(35) . . ? C22 C23 C24 125.4(32) . . ? C23 C24 C19 115.6(28) . . ? C30 C25 C26 117.8(20) . . ? C30 C25 P2 123.8(19) . . ? C26 C25 P2 118.3(18) . . ? C25 C26 C27 122.4(25) . . ? C26 C27 C28 116.0(26) . . ? C29 C28 C27 120.6(20) . . ? C28 C29 C30 123.0(21) . . ? C25 C30 C29 120.0(24) . . ? C36 C31 C32 117.0(23) . . ? C36 C31 P2 119.5(16) . . ? C32 C31 P2 123.0(21) . . ? C33 C32 C31 124.7(30) . . ? C32 C33 C34 119.8(27) . . ? C33 C34 C35 115.9(26) . . ? C36 C35 C34 119.6(28) . . ? C31 C36 C35 122.3(22) . . ? C40 O1 C37 74.1(46) . . ? C38 C37 O1 79.0(67) . . ? C38 C37 C40 70.1(63) . . ? O1 C37 C40 40.9(33) . . ? C37 C38 C39 121.6(80) . . ? C37 C38 C40 70.5(54) . . ? C39 C38 C40 53.5(50) . . ? C38 C39 C40 83.3(72) . . ? O1 C40 C39 81.4(55) . . ? O1 C40 C37 65.0(49) . . ? C39 C40 C37 81.6(60) . . ? O1 C40 C38 74.7(50) . . ? C39 C40 C38 43.3(47) . . ? C37 C40 C38 39.5(32) . . ? _refine_diff_density_max 1.751 _refine_diff_density_min -2.158 _refine_diff_density_rms 0.235