# om000223y.cif data_3 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C26 H27 Br3 Hg1.50 O2 P Pt' _chemical_formula_weight 1138.15 _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' 'Br' 'Br' -0.2901 2.4595 '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' 'Hg' 'Hg' -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M I2/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 21.787(4) _cell_length_b 8.178(2) _cell_length_c 32.205(6) _cell_angle_alpha 90.00 _cell_angle_beta 97.23(3) _cell_angle_gamma 90.00 _cell_volume 5692.4(20) _cell_formula_units_Z 8 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.656 _exptl_crystal_density_method ? _exptl_crystal_F_000 4136 _exptl_absorpt_coefficient_mu 17.271 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10072 _diffrn_reflns_av_R_equivalents 0.0814 _diffrn_reflns_av_sigmaI/netI 0.1050 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 25.05 _reflns_number_total 5029 _reflns_number_observed 3228 _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 698 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^)+(0.0628P)^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 4331 _refine_ls_number_parameters 313 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1058 _refine_ls_R_factor_obs 0.0494 _refine_ls_wR_factor_all 0.1388 _refine_ls_wR_factor_obs 0.1157 _refine_ls_goodness_of_fit_all 1.021 _refine_ls_goodness_of_fit_obs 1.118 _refine_ls_restrained_S_all 1.057 _refine_ls_restrained_S_obs 1.116 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Hg1 Hg 0.05911(3) 0.29326(9) 0.40001(2) 0.0372(2) Uani 1 d . . Hg2 Hg 0.0000 0.5000 0.5000 0.0635(4) Uani 1 d S . Pt1 Pt 0.08388(3) 0.59833(8) 0.365740(15) 0.0227(2) Uani 1 d . . Br1 Br -0.06084(8) 0.3721(3) 0.43840(5) 0.0457(5) Uani 1 d . . Br2 Br 0.11116(8) 0.3332(3) 0.47270(4) 0.0428(5) Uani 1 d . . Br3 Br 0.01654(9) 0.0980(3) 0.34587(5) 0.0485(5) Uani 1 d . . P1 P 0.1683(2) 0.4910(5) 0.34444(10) 0.0203(8) Uani 1 d . . O1 O -0.0020(5) 0.6795(14) 0.3777(3) 0.031(3) Uani 1 d . . O2 O 0.1237(5) 0.7157(13) 0.4202(3) 0.028(2) Uani 1 d . . C1 C 0.2298(7) 0.6279(21) 0.3312(4) 0.028(4) Uani 1 d . . C2 C 0.2916(7) 0.5805(22) 0.3411(4) 0.033(4) Uani 1 d . . H2 H 0.3015(7) 0.4818(22) 0.3560(4) 0.039 Uiso 1 calc R . C3 C 0.3387(8) 0.6780(27) 0.3290(5) 0.047(5) Uani 1 d . . H3 H 0.3806(8) 0.6451(27) 0.3350(5) 0.056 Uiso 1 calc R . C4 C 0.3238(10) 0.8222(28) 0.3082(6) 0.056(6) Uani 1 d . . H4 H 0.3559(10) 0.8931(28) 0.3019(6) 0.067 Uiso 1 calc R . C5 C 0.2634(10) 0.8646(24) 0.2966(5) 0.051(5) Uani 1 d . . H5 H 0.2543(10) 0.9606(24) 0.2804(5) 0.061 Uiso 1 calc R . C6 C 0.2153(8) 0.7716(20) 0.3078(5) 0.032(4) Uani 1 d . . C7 C 0.1478(8) 0.8250(21) 0.2934(4) 0.036(4) Uani 1 d . . H7A H 0.1192(8) 0.7469(21) 0.3038(4) 0.054 Uiso 1 calc R . H7B H 0.1407(8) 0.8280(21) 0.2628(4) 0.054 Uiso 1 calc R . H7C H 0.1408(8) 0.9341(21) 0.3045(4) 0.054 Uiso 1 calc R . C8 C 0.2060(6) 0.3343(18) 0.3782(4) 0.020(3) Uani 1 d U . C9 C 0.1932(7) 0.1711(19) 0.3662(4) 0.026(4) Uani 1 d . . H9 H 0.1671(7) 0.1492(19) 0.3409(4) 0.031 Uiso 1 calc R . C10 C 0.2186(8) 0.0380(21) 0.3913(4) 0.034(4) Uani 1 d . . H10 H 0.2114(8) -0.0722(21) 0.3828(4) 0.041 Uiso 1 calc R . C11 C 0.2544(9) 0.0769(27) 0.4288(5) 0.054(6) Uani 1 d . . H11 H 0.2718(9) -0.0089(27) 0.4464(5) 0.064 Uiso 1 calc R . C12 C 0.2650(7) 0.2327(26) 0.4408(4) 0.038(5) Uani 1 d . . H12 H 0.2898(7) 0.2522(26) 0.4668(4) 0.046 Uiso 1 calc R . C13 C 0.2420(6) 0.3655(21) 0.4178(4) 0.030(4) Uani 1 d . . C14 C 0.2529(7) 0.5363(21) 0.4341(4) 0.037(4) Uani 1 d . . H14A H 0.2331(7) 0.6145(21) 0.4135(4) 0.056 Uiso 1 calc R . H14B H 0.2974(7) 0.5578(21) 0.4390(4) 0.056 Uiso 1 calc R . H14C H 0.2351(7) 0.5482(21) 0.4604(4) 0.056 Uiso 1 calc R . C15 C 0.1400(6) 0.3935(17) 0.2951(3) 0.014(3) Uani 1 d U . C16 C 0.1772(6) 0.3147(18) 0.2691(4) 0.020(3) Uani 1 d . . H16 H 0.2203(6) 0.3021(18) 0.2777(4) 0.024 Uiso 1 calc R . C17 C 0.1513(7) 0.2557(22) 0.2313(4) 0.037(4) Uani 1 d . . H17 H 0.1757(7) 0.1982(22) 0.2137(4) 0.044 Uiso 1 calc R . C18 C 0.0868(7) 0.2817(20) 0.2185(4) 0.028(4) Uani 1 d . . H18 H 0.0686(7) 0.2426(20) 0.1920(4) 0.033 Uiso 1 calc R . C19 C 0.0503(6) 0.3627(20) 0.2441(4) 0.027(4) Uani 1 d . . H19 H 0.0076(6) 0.3797(20) 0.2350(4) 0.032 Uiso 1 calc R . C20 C 0.0764(6) 0.4198(18) 0.2835(4) 0.020(3) Uani 1 d U . C21 C 0.0394(7) 0.5086(19) 0.3108(4) 0.024(3) Uani 1 d . . H21A H 0.0060(7) 0.4351(19) 0.3176(4) 0.029 Uiso 1 calc R . H21B H 0.0194(7) 0.6016(19) 0.2947(4) 0.029 Uiso 1 calc R . C22 C -0.0105(8) 0.7625(23) 0.4097(5) 0.041(5) Uani 1 d . . C23 C 0.0331(8) 0.8071(23) 0.4443(4) 0.042(5) Uani 1 d . . H23 H 0.0179(8) 0.8542(23) 0.4680(4) 0.051 Uiso 1 calc R . C24 C 0.0989(8) 0.7853(21) 0.4460(4) 0.033(4) Uani 1 d . . C25 C -0.0786(8) 0.8152(26) 0.4100(5) 0.048(5) Uani 1 d . . H25A H -0.1034(8) 0.7767(26) 0.3844(5) 0.073 Uiso 1 calc R . H25B H -0.0809(8) 0.9347(26) 0.4114(5) 0.073 Uiso 1 calc R . H25C H -0.0946(8) 0.7676(26) 0.4344(5) 0.073 Uiso 1 calc R . C26 C 0.1375(8) 0.8569(23) 0.4840(4) 0.046(5) Uani 1 d . . H26A H 0.1814(8) 0.8360(23) 0.4822(4) 0.069 Uiso 1 calc R . H26B H 0.1257(8) 0.8060(23) 0.5093(4) 0.069 Uiso 1 calc R . H26C H 0.1304(8) 0.9751(23) 0.4849(4) 0.069 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hg1 0.0361(4) 0.0498(5) 0.0256(3) 0.0007(3) 0.0036(2) -0.0008(4) Hg2 0.0382(6) 0.1012(11) 0.0484(6) -0.0306(6) -0.0051(5) 0.0132(7) Pt1 0.0190(3) 0.0325(4) 0.0172(2) 0.0006(2) 0.0045(2) 0.0036(3) Br1 0.0306(9) 0.077(2) 0.0304(8) -0.0055(8) 0.0054(6) -0.0038(10) Br2 0.0317(9) 0.0696(14) 0.0263(7) 0.0023(8) 0.0000(6) 0.0094(9) Br3 0.0537(12) 0.0511(12) 0.0421(9) -0.0097(9) 0.0114(8) -0.0141(11) P1 0.013(2) 0.031(2) 0.016(2) -0.002(2) 0.0023(13) -0.001(2) O1 0.024(6) 0.046(8) 0.026(5) -0.005(5) 0.011(4) 0.022(6) O2 0.029(6) 0.023(6) 0.032(5) -0.014(5) 0.010(4) -0.005(5) C1 0.023(8) 0.042(11) 0.022(7) -0.010(7) 0.009(6) -0.005(8) C2 0.032(9) 0.042(11) 0.026(7) -0.016(7) 0.009(6) -0.009(9) C3 0.030(10) 0.070(15) 0.043(9) -0.025(10) 0.017(7) -0.015(11) C4 0.053(13) 0.064(16) 0.059(11) -0.023(11) 0.044(10) -0.033(12) C5 0.072(15) 0.045(13) 0.039(9) 0.001(8) 0.022(9) -0.023(12) C6 0.040(10) 0.025(10) 0.034(8) 0.000(7) 0.013(7) -0.010(8) C7 0.040(10) 0.034(11) 0.033(8) 0.006(7) -0.001(7) -0.011(9) C8 0.014(6) 0.029(7) 0.016(5) -0.002(5) 0.005(4) 0.015(6) C9 0.021(8) 0.035(10) 0.022(7) -0.001(7) 0.011(6) 0.005(7) C10 0.052(11) 0.029(10) 0.019(7) 0.003(6) -0.003(7) 0.006(9) C11 0.062(14) 0.067(16) 0.033(9) 0.018(10) 0.009(8) 0.015(12) C12 0.010(8) 0.081(15) 0.025(7) -0.005(8) 0.003(6) 0.005(9) C13 0.009(7) 0.043(11) 0.035(8) -0.001(7) -0.006(6) 0.007(7) C14 0.025(9) 0.060(13) 0.026(8) -0.005(8) 0.001(6) -0.012(9) C15 0.012(3) 0.014(3) 0.014(3) 0.001(2) 0.001(2) -0.001(2) C16 0.021(8) 0.024(9) 0.017(6) 0.006(6) 0.004(5) -0.006(7) C17 0.027(9) 0.057(13) 0.026(7) -0.020(7) 0.003(6) -0.014(9) C18 0.025(8) 0.039(10) 0.018(6) 0.000(6) -0.003(6) -0.010(8) C19 0.008(7) 0.052(11) 0.019(6) 0.006(7) -0.008(5) -0.005(7) C20 0.018(5) 0.024(5) 0.020(4) 0.005(4) 0.008(4) 0.000(4) C21 0.023(8) 0.025(9) 0.026(7) 0.013(6) 0.004(6) 0.003(7) C22 0.040(11) 0.049(13) 0.035(9) 0.012(8) 0.012(7) -0.002(9) C23 0.054(12) 0.055(13) 0.016(7) -0.007(7) 0.000(7) 0.028(11) C24 0.043(10) 0.036(10) 0.019(7) 0.010(7) 0.004(6) -0.024(9) C25 0.039(10) 0.077(15) 0.032(8) 0.009(9) 0.015(7) 0.019(11) C26 0.055(12) 0.057(14) 0.028(8) 0.002(8) 0.008(7) -0.001(10) _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 Hg1 Br3 2.458(2) . ? Hg1 Br2 2.491(2) . ? Hg1 Pt1 2.8078(11) . ? Hg1 Br1 3.096(2) . ? Hg2 Br1 2.475(2) 5_566 ? Hg2 Br1 2.475(2) . ? Hg2 Br2 3.006(2) 5_566 ? Hg2 Br2 3.006(2) . ? Pt1 C21 2.044(13) . ? Pt1 O1 2.066(9) . ? Pt1 O2 2.090(9) . ? Pt1 P1 2.222(4) . ? P1 C8 1.810(14) . ? P1 C15 1.815(12) . ? P1 C1 1.84(2) . ? O1 C22 1.27(2) . ? O2 C24 1.19(2) . ? C1 C2 1.40(2) . ? C1 C6 1.41(2) . ? C2 C3 1.39(2) . ? C3 C4 1.37(3) . ? C4 C5 1.37(3) . ? C5 C6 1.38(2) . ? C6 C7 1.55(2) . ? C8 C9 1.41(2) . ? C8 C13 1.43(2) . ? C9 C10 1.43(2) . ? C10 C11 1.39(2) . ? C11 C12 1.34(3) . ? C12 C13 1.37(2) . ? C13 C14 1.50(2) . ? C15 C16 1.39(2) . ? C15 C20 1.41(2) . ? C16 C17 1.36(2) . ? C17 C18 1.43(2) . ? C18 C19 1.38(2) . ? C19 C20 1.40(2) . ? C20 C21 1.46(2) . ? C22 C23 1.42(2) . ? C22 C25 1.55(2) . ? C23 C24 1.44(2) . ? C24 C26 1.51(2) . ? 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 Br3 Hg1 Br2 146.96(7) . . ? Br3 Hg1 Pt1 111.87(5) . . ? Br2 Hg1 Pt1 99.53(5) . . ? Br3 Hg1 Br1 99.00(6) . . ? Br2 Hg1 Br1 84.52(5) . . ? Pt1 Hg1 Br1 100.69(5) . . ? Br1 Hg2 Br1 180.0 5_566 . ? Br1 Hg2 Br2 86.77(5) 5_566 5_566 ? Br1 Hg2 Br2 93.23(6) . 5_566 ? Br1 Hg2 Br2 93.23(6) 5_566 . ? Br1 Hg2 Br2 86.77(5) . . ? Br2 Hg2 Br2 180.0 5_566 . ? C21 Pt1 O1 86.3(5) . . ? C21 Pt1 O2 173.2(5) . . ? O1 Pt1 O2 89.1(4) . . ? C21 Pt1 P1 84.9(4) . . ? O1 Pt1 P1 171.1(3) . . ? O2 Pt1 P1 99.7(3) . . ? C21 Pt1 Hg1 85.9(4) . . ? O1 Pt1 Hg1 89.3(3) . . ? O2 Pt1 Hg1 99.1(3) . . ? P1 Pt1 Hg1 88.74(11) . . ? Hg2 Br1 Hg1 90.82(5) . . ? Hg1 Br2 Hg2 92.65(6) . . ? C8 P1 C15 107.0(6) . . ? C8 P1 C1 106.3(7) . . ? C15 P1 C1 104.0(6) . . ? C8 P1 Pt1 115.2(4) . . ? C15 P1 Pt1 104.0(4) . . ? C1 P1 Pt1 119.1(5) . . ? C22 O1 Pt1 123.6(10) . . ? C24 O2 Pt1 128.9(10) . . ? C2 C1 C6 119.7(15) . . ? C2 C1 P1 119.2(13) . . ? C6 C1 P1 120.8(12) . . ? C3 C2 C1 120.0(17) . . ? C4 C3 C2 119.4(17) . . ? C5 C4 C3 120.7(18) . . ? C4 C5 C6 121.7(19) . . ? C5 C6 C1 118.3(17) . . ? C5 C6 C7 119.4(16) . . ? C1 C6 C7 122.4(14) . . ? C9 C8 C13 118.7(13) . . ? C9 C8 P1 116.6(10) . . ? C13 C8 P1 124.3(12) . . ? C8 C9 C10 121.2(13) . . ? C11 C10 C9 117.0(16) . . ? C12 C11 C10 121.6(17) . . ? C11 C12 C13 123.8(15) . . ? C12 C13 C8 117.5(15) . . ? C12 C13 C14 121.0(13) . . ? C8 C13 C14 121.5(13) . . ? C16 C15 C20 122.7(11) . . ? C16 C15 P1 124.8(9) . . ? C20 C15 P1 112.3(10) . . ? C17 C16 C15 119.5(13) . . ? C16 C17 C18 119.1(14) . . ? C19 C18 C17 121.2(12) . . ? C18 C19 C20 120.0(12) . . ? C19 C20 C15 117.5(12) . . ? C19 C20 C21 121.2(12) . . ? C15 C20 C21 121.2(12) . . ? C20 C21 Pt1 117.6(10) . . ? O1 C22 C23 128.6(16) . . ? O1 C22 C25 113.2(14) . . ? C23 C22 C25 118.1(15) . . ? C22 C23 C24 124.2(14) . . ? O2 C24 C23 124.8(14) . . ? O2 C24 C26 119.7(15) . . ? C23 C24 C26 115.5(14) . . ? _refine_diff_density_max 2.014 _refine_diff_density_min -2.126 _refine_diff_density_rms 0.272 #===END data_4 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C33 H36 Cl3 Hg2 O8 P Pt' _chemical_formula_weight 1294.21 _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' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Hg' 'Hg' -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4880(10) _cell_length_b 13.158(2) _cell_length_c 15.821(2) _cell_angle_alpha 77.150(10) _cell_angle_beta 75.740(10) _cell_angle_gamma 68.390(10) _cell_volume 1946.2(4) _cell_formula_units_Z 2 _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 0.32 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.209 _exptl_crystal_density_method ? _exptl_crystal_F_000 1204 _exptl_absorpt_coefficient_mu 11.747 _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 MoK\a _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 7159 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_sigmaI/netI 0.0504 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6678 _reflns_number_observed 5062 _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 474 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^)+(0.0446P)^2^+15.4141P] 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 6204 _refine_ls_number_parameters 414 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0681 _refine_ls_R_factor_obs 0.0425 _refine_ls_wR_factor_all 0.1011 _refine_ls_wR_factor_obs 0.0907 _refine_ls_goodness_of_fit_all 1.040 _refine_ls_goodness_of_fit_obs 1.094 _refine_ls_restrained_S_all 1.052 _refine_ls_restrained_S_obs 1.094 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Hg1 Hg 0.14531(5) 0.38371(4) 0.35562(3) 0.03175(13) Uani 1 d . . Hg2 Hg 0.05299(5) 0.64234(4) 0.37282(3) 0.03217(13) Uani 1 d . . Pt1 Pt 0.12934(4) 0.24310(3) 0.26518(3) 0.02360(12) Uani 1 d . . P1 P 0.3517(3) 0.1342(2) 0.2515(2) 0.0240(6) Uani 1 d . . O1 O -0.0727(8) 0.3469(6) 0.2579(6) 0.036(2) Uani 1 d . . O2 O -0.0401(9) 0.5015(6) 0.2648(6) 0.044(2) Uani 1 d . . O3 O 0.0408(8) 0.1597(6) 0.3850(5) 0.031(2) Uani 1 d . . O4 O -0.0037(8) 0.2939(6) 0.4630(5) 0.036(2) Uani 1 d . . O5 O 0.4588(9) 0.4934(7) 0.3502(6) 0.048(2) Uani 1 d . . O6 O 0.1721(9) 0.4048(8) 0.5360(6) 0.048(2) Uani 1 d . . O7 O -0.0977(9) 0.7937(8) 0.3356(8) 0.063(3) Uani 1 d . . O8 O 0.0650(11) 0.7820(9) 0.2149(7) 0.066(3) Uani 1 d . . C1 C 0.4096(11) 0.1562(9) 0.1336(7) 0.028(3) Uani 1 d . . C2 C 0.5316(14) 0.0866(12) 0.0851(9) 0.046(3) Uani 1 d . . H2A H 0.5902(14) 0.0209(12) 0.1153(9) 0.055 Uiso 1 d R . C3 C 0.5637(18) 0.1140(15) -0.0037(10) 0.070(5) Uani 1 d . . H3A H 0.6450(18) 0.0671(15) -0.0370(10) 0.084 Uiso 1 d R . C4 C 0.4776(21) 0.2094(17) -0.0461(12) 0.090(6) Uani 1 d . . H4A H 0.5010(21) 0.2278(17) -0.1089(12) 0.108 Uiso 1 d R . C5 C 0.3596(15) 0.2793(13) -0.0007(8) 0.053(4) Uani 1 d . . H5A H 0.3030(15) 0.3463(13) -0.0307(8) 0.064 Uiso 1 d R . C6 C 0.3229(13) 0.2512(10) 0.0915(8) 0.035(3) Uani 1 d . . C7 C 0.1949(12) 0.3219(10) 0.1446(8) 0.037(3) Uani 1 d . . H7A H 0.2130(12) 0.3850(10) 0.1531(8) 0.044 Uiso 1 d R . H7B H 0.1207(12) 0.3483(10) 0.1115(8) 0.044 Uiso 1 d R . C8 C 0.4683(11) 0.1710(8) 0.2994(8) 0.028(3) Uani 1 d . . C9 C 0.5703(12) 0.2108(9) 0.2443(9) 0.035(3) Uani 1 d . . H9A H 0.5789(12) 0.2171(9) 0.1817(9) 0.042 Uiso 1 d R . C10 C 0.6576(14) 0.2418(10) 0.2775(10) 0.047(4) Uani 1 d . . H10A H 0.7274(14) 0.2692(10) 0.2384(10) 0.057 Uiso 1 d R . C11 C 0.6452(16) 0.2332(11) 0.3666(11) 0.056(4) Uani 1 d . . H11A H 0.7087(16) 0.2526(11) 0.3894(11) 0.067 Uiso 1 d R . C12 C 0.5437(14) 0.1959(11) 0.4249(9) 0.046(3) Uani 1 d . . H12A H 0.5338(14) 0.1936(11) 0.4871(9) 0.055 Uiso 1 d R . C13 C 0.4542(12) 0.1619(9) 0.3926(8) 0.033(3) Uani 1 d . . C14 C 0.3476(13) 0.1194(11) 0.4566(8) 0.042(3) Uani 1 d . . H14A H 0.3556(13) 0.1198(11) 0.5157(8) 0.064 Uiso 1 d R . H14B H 0.2561(13) 0.1659(11) 0.4465(8) 0.064 Uiso 1 d R . H14C H 0.3628(13) 0.0454(11) 0.4486(8) 0.064 Uiso 1 d R . C15 C 0.3896(11) -0.0153(9) 0.2806(7) 0.026(2) Uani 1 d . . C16 C 0.5096(12) -0.0807(10) 0.3173(8) 0.035(3) Uani 1 d . . H16A H 0.5654(12) -0.0455(10) 0.3318(8) 0.042 Uiso 1 d R . C17 C 0.5461(14) -0.1943(10) 0.3318(8) 0.041(3) Uani 1 d . . H17A H 0.6280(14) -0.2385(10) 0.3563(8) 0.049 Uiso 1 d R . C18 C 0.4652(13) -0.2450(10) 0.3110(8) 0.042(3) Uani 1 d . . H18A H 0.4903(13) -0.3241(10) 0.3217(8) 0.050 Uiso 1 d R . C19 C 0.3477(12) -0.1815(10) 0.2754(8) 0.036(3) Uani 1 d . . H19A H 0.2917(12) -0.2169(10) 0.2615(8) 0.043 Uiso 1 d R . C20 C 0.3083(12) -0.0670(9) 0.2590(8) 0.035(3) Uani 1 d . . C21 C 0.1799(12) -0.0018(11) 0.2160(10) 0.046(3) Uani 1 d . . H21A H 0.1390(12) -0.0517(11) 0.2066(10) 0.069 Uiso 1 d R . H21B H 0.1128(12) 0.0490(11) 0.2537(10) 0.069 Uiso 1 d R . H21C H 0.2081(12) 0.0385(11) 0.1604(10) 0.069 Uiso 1 d R . C22 C -0.1068(12) 0.4532(10) 0.2453(8) 0.035(3) Uani 1 d . . C23 C -0.2405(13) 0.5181(11) 0.2135(9) 0.049(4) Uani 1 d . . H23A H -0.2546(13) 0.5956(11) 0.2069(9) 0.073 Uiso 1 d R . H23B H -0.2362(13) 0.4987(11) 0.1576(9) 0.073 Uiso 1 d R . H23C H -0.3164(13) 0.5017(11) 0.2552(9) 0.073 Uiso 1 d R . C24 C -0.0134(11) 0.2042(9) 0.4529(8) 0.031(3) Uani 1 d . . C25 C -0.0913(13) 0.1456(11) 0.5276(9) 0.046(3) Uani 1 d . . H25A H -0.0902(13) 0.0794(11) 0.5110(9) 0.070 Uiso 1 d R . H25B H -0.0477(13) 0.1269(11) 0.5783(9) 0.070 Uiso 1 d R . H25C H -0.1859(13) 0.1932(11) 0.5416(9) 0.070 Uiso 1 d R . C26 C 0.2228(11) 0.4959(9) 0.3917(8) 0.026(2) Uani 1 d . . C27 C 0.3481(12) 0.5053(8) 0.3264(8) 0.029(3) Uani 1 d . . C28 C 0.3466(14) 0.5286(11) 0.2288(9) 0.047(3) Uani 1 d . . H28A H 0.4356(14) 0.5320(11) 0.1963(9) 0.071 Uiso 1 d R . H28B H 0.3269(14) 0.4708(11) 0.2122(9) 0.071 Uiso 1 d R . H28C H 0.2755(14) 0.5980(11) 0.2158(9) 0.071 Uiso 1 d R . C29 C 0.2301(11) 0.4664(9) 0.4878(8) 0.032(3) Uani 1 d . . C30 C 0.3100(14) 0.5169(13) 0.5251(10) 0.053(4) Uani 1 d . . H30A H 0.3054(14) 0.4907(13) 0.5870(10) 0.080 Uiso 1 d R . H30B H 0.4057(14) 0.4961(13) 0.4957(10) 0.080 Uiso 1 d R . H30C H 0.2690(14) 0.5960(13) 0.5160(10) 0.080 Uiso 1 d R . C31 C -0.0483(16) 0.8271(13) 0.2592(14) 0.071(6) Uani 1 d . . C32 C -0.1477(17) 0.9350(18) 0.2182(16) 0.165(15) Uani 1 d . . H32A H -0.1018(17) 0.9606(18) 0.1615(16) 0.247 Uiso 1 d R . H32B H -0.2297(17) 0.9233(18) 0.2117(16) 0.247 Uiso 1 d R . H32C H -0.1738(17) 0.9893(18) 0.2566(16) 0.247 Uiso 1 d R . C33 C -0.1334(32) 1.2838(26) -0.0303(22) 0.161(12) Uiso 1 d . . H33A H -0.1273(32) 1.2628(26) -0.0859(22) 0.241 Uiso 1 d R . Cl1 Cl -0.0498(12) 1.3807(9) -0.0367(8) 0.211(4) Uiso 1 d . . Cl2 Cl -0.3102(13) 1.3715(10) 0.0158(8) 0.229(5) Uiso 1 d . . Cl3 Cl -0.0801(15) 1.1772(12) 0.0471(10) 0.272(6) 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 Hg1 0.0375(3) 0.0295(2) 0.0335(3) -0.0077(2) -0.0056(2) -0.0160(2) Hg2 0.0284(2) 0.0266(2) 0.0341(3) -0.0018(2) -0.0019(2) -0.0046(2) Pt1 0.0245(2) 0.0235(2) 0.0220(2) -0.0055(2) -0.0025(2) -0.0069(2) P1 0.0269(14) 0.0240(14) 0.0192(15) -0.0041(12) -0.0015(12) -0.0074(12) O1 0.026(4) 0.034(5) 0.042(5) -0.004(4) -0.002(4) -0.006(4) O2 0.048(5) 0.028(4) 0.046(6) -0.008(4) -0.018(4) 0.003(4) O3 0.035(4) 0.023(4) 0.033(5) -0.007(4) 0.006(4) -0.015(3) O4 0.044(5) 0.033(5) 0.031(5) -0.009(4) 0.004(4) -0.018(4) O5 0.031(5) 0.054(6) 0.057(6) -0.013(5) 0.008(4) -0.018(4) O6 0.060(6) 0.061(6) 0.028(5) 0.006(5) -0.003(4) -0.035(5) O7 0.037(5) 0.045(6) 0.076(8) 0.017(6) 0.000(5) 0.000(4) O8 0.053(7) 0.066(7) 0.071(8) 0.016(6) -0.010(6) -0.024(6) C1 0.029(6) 0.038(7) 0.020(6) -0.008(5) 0.000(5) -0.016(5) C2 0.049(8) 0.058(9) 0.030(8) -0.027(7) 0.008(6) -0.015(7) C3 0.073(11) 0.089(13) 0.039(10) -0.031(9) 0.020(8) -0.023(10) C4 0.107(15) 0.095(14) 0.035(10) -0.010(10) 0.021(10) -0.017(12) C5 0.059(9) 0.067(10) 0.016(7) -0.006(6) -0.004(6) -0.003(7) C6 0.050(7) 0.035(7) 0.023(7) 0.000(5) -0.005(6) -0.021(6) C7 0.031(6) 0.041(7) 0.033(7) -0.005(6) -0.003(5) -0.008(5) C8 0.029(6) 0.021(5) 0.036(7) -0.007(5) -0.018(5) -0.001(5) C9 0.040(7) 0.027(6) 0.042(8) -0.015(6) -0.007(6) -0.012(5) C10 0.051(8) 0.036(7) 0.063(10) 0.002(7) -0.024(7) -0.021(6) C11 0.063(10) 0.050(9) 0.079(12) -0.008(8) -0.033(9) -0.033(8) C12 0.052(8) 0.049(8) 0.042(8) -0.014(7) -0.024(7) -0.009(7) C13 0.032(6) 0.032(6) 0.031(7) -0.006(5) -0.006(5) -0.003(5) C14 0.048(8) 0.046(8) 0.030(7) -0.005(6) -0.013(6) -0.007(6) C15 0.031(6) 0.025(6) 0.023(6) -0.008(5) 0.001(5) -0.010(5) C16 0.033(6) 0.037(7) 0.032(7) -0.009(6) -0.002(5) -0.008(5) C17 0.051(8) 0.028(6) 0.028(7) 0.002(5) -0.002(6) -0.003(6) C18 0.050(8) 0.030(7) 0.037(8) -0.012(6) 0.010(6) -0.013(6) C19 0.031(6) 0.039(7) 0.043(8) -0.025(6) 0.013(6) -0.019(6) C20 0.030(6) 0.032(7) 0.038(8) -0.020(6) 0.007(5) -0.005(5) C21 0.035(7) 0.048(8) 0.065(10) -0.026(7) -0.004(7) -0.019(6) C22 0.028(6) 0.041(7) 0.029(7) -0.002(6) -0.004(5) -0.006(6) C23 0.035(7) 0.053(8) 0.039(8) 0.005(7) -0.007(6) 0.001(6) C24 0.025(6) 0.031(6) 0.034(7) -0.011(5) 0.006(5) -0.009(5) C25 0.047(8) 0.048(8) 0.037(8) -0.008(6) 0.016(6) -0.023(6) C26 0.022(5) 0.027(6) 0.030(7) -0.011(5) -0.006(5) -0.003(5) C27 0.031(6) 0.019(6) 0.032(7) -0.004(5) 0.007(5) -0.010(5) C28 0.048(8) 0.047(8) 0.038(8) -0.002(6) 0.005(6) -0.016(6) C29 0.030(6) 0.025(6) 0.037(7) -0.006(5) -0.003(5) -0.006(5) C30 0.043(8) 0.078(10) 0.048(9) -0.012(8) -0.024(7) -0.020(7) C31 0.038(9) 0.047(9) 0.117(17) 0.031(10) -0.034(10) -0.014(7) C32 0.042(10) 0.146(20) 0.203(27) 0.155(20) -0.030(13) -0.013(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 Hg1 C26 2.157(11) . ? Hg1 O4 2.426(8) . ? Hg1 O2 2.532(8) . ? Hg1 Pt1 2.6498(7) . ? Hg1 Hg2 3.2323(8) . ? Hg2 O7 2.104(9) . ? Hg2 C26 2.110(10) . ? Hg2 O6 2.654(9) 2_566 ? Hg2 C31 2.714(15) . ? Pt1 C7 2.046(12) . ? Pt1 O1 2.071(7) . ? Pt1 O3 2.149(7) . ? Pt1 P1 2.229(3) . ? P1 C1 1.807(11) . ? P1 C15 1.831(11) . ? P1 C8 1.833(11) . ? O1 C22 1.291(14) . ? O2 C22 1.228(14) . ? O3 C24 1.246(13) . ? O4 C24 1.268(13) . ? O5 C27 1.253(14) . ? O6 C29 1.212(14) . ? O6 Hg2 2.654(9) 2_566 ? O7 C31 1.24(2) . ? O8 C31 1.23(2) . ? C1 C6 1.39(2) . ? C1 C2 1.42(2) . ? C2 C3 1.36(2) . ? C3 C4 1.39(2) . ? C4 C5 1.38(2) . ? C5 C6 1.41(2) . ? C6 C7 1.50(2) . ? C8 C9 1.39(2) . ? C8 C13 1.43(2) . ? C9 C10 1.37(2) . ? C10 C11 1.37(2) . ? C11 C12 1.39(2) . ? C12 C13 1.41(2) . ? C13 C14 1.50(2) . ? C15 C20 1.41(2) . ? C15 C16 1.42(2) . ? C16 C17 1.38(2) . ? C17 C18 1.39(2) . ? C18 C19 1.38(2) . ? C19 C20 1.39(2) . ? C20 C21 1.53(2) . ? C22 C23 1.49(2) . ? C24 C25 1.50(2) . ? C26 C27 1.48(2) . ? C26 C29 1.50(2) . ? C27 C28 1.51(2) . ? C29 C30 1.52(2) . ? C31 C32 1.54(2) . ? C33 Cl3 1.67(3) . ? C33 Cl1 1.77(3) . ? C33 Cl2 1.85(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 C26 Hg1 O4 121.3(4) . . ? C26 Hg1 O2 106.4(3) . . ? O4 Hg1 O2 95.4(3) . . ? C26 Hg1 Pt1 159.2(3) . . ? O4 Hg1 Pt1 78.2(2) . . ? O2 Hg1 Pt1 76.3(2) . . ? C26 Hg1 Hg2 40.2(3) . . ? O4 Hg1 Hg2 111.5(2) . . ? O2 Hg1 Hg2 68.5(2) . . ? Pt1 Hg1 Hg2 144.10(2) . . ? O7 Hg2 C26 171.3(4) . . ? O7 Hg2 O6 82.0(3) . 2_566 ? C26 Hg2 O6 105.7(4) . 2_566 ? O7 Hg2 C31 26.2(5) . . ? C26 Hg2 C31 145.2(5) . . ? O6 Hg2 C31 104.2(4) 2_566 . ? O7 Hg2 Hg1 139.4(3) . . ? C26 Hg2 Hg1 41.3(3) . . ? O6 Hg2 Hg1 79.1(2) 2_566 . ? C31 Hg2 Hg1 131.0(4) . . ? C7 Pt1 O1 88.8(4) . . ? C7 Pt1 O3 173.1(4) . . ? O1 Pt1 O3 86.4(3) . . ? C7 Pt1 P1 83.9(3) . . ? O1 Pt1 P1 171.6(2) . . ? O3 Pt1 P1 100.4(2) . . ? C7 Pt1 Hg1 94.8(4) . . ? O1 Pt1 Hg1 87.1(2) . . ? O3 Pt1 Hg1 89.9(2) . . ? P1 Pt1 Hg1 97.79(8) . . ? C1 P1 C15 104.9(5) . . ? C1 P1 C8 105.7(5) . . ? C15 P1 C8 107.4(5) . . ? C1 P1 Pt1 101.6(4) . . ? C15 P1 Pt1 118.3(4) . . ? C8 P1 Pt1 117.3(4) . . ? C22 O1 Pt1 122.5(7) . . ? C22 O2 Hg1 116.0(7) . . ? C24 O3 Pt1 122.1(7) . . ? C24 O4 Hg1 121.8(7) . . ? C29 O6 Hg2 152.7(8) . 2_566 ? C31 O7 Hg2 105.4(9) . . ? C6 C1 C2 121.0(11) . . ? C6 C1 P1 113.3(8) . . ? C2 C1 P1 125.7(9) . . ? C3 C2 C1 119.5(14) . . ? C2 C3 C4 119.8(15) . . ? C5 C4 C3 122.1(15) . . ? C4 C5 C6 119.0(14) . . ? C1 C6 C5 118.7(11) . . ? C1 C6 C7 119.4(10) . . ? C5 C6 C7 121.9(11) . . ? C6 C7 Pt1 114.4(8) . . ? C9 C8 C13 119.2(10) . . ? C9 C8 P1 119.6(9) . . ? C13 C8 P1 121.1(9) . . ? C10 C9 C8 121.4(12) . . ? C11 C10 C9 119.8(13) . . ? C10 C11 C12 121.3(12) . . ? C11 C12 C13 120.0(13) . . ? C12 C13 C8 118.1(11) . . ? C12 C13 C14 119.2(11) . . ? C8 C13 C14 122.7(11) . . ? C20 C15 C16 119.5(10) . . ? C20 C15 P1 120.6(8) . . ? C16 C15 P1 119.6(8) . . ? C17 C16 C15 120.0(12) . . ? C16 C17 C18 120.3(12) . . ? C19 C18 C17 119.9(11) . . ? C18 C19 C20 121.5(11) . . ? C19 C20 C15 118.7(11) . . ? C19 C20 C21 118.8(11) . . ? C15 C20 C21 122.4(10) . . ? O2 C22 O1 122.9(11) . . ? O2 C22 C23 119.7(12) . . ? O1 C22 C23 117.2(12) . . ? O3 C24 O4 124.1(10) . . ? O3 C24 C25 117.3(10) . . ? O4 C24 C25 118.5(11) . . ? C27 C26 C29 119.6(9) . . ? C27 C26 Hg2 109.3(7) . . ? C29 C26 Hg2 108.9(7) . . ? C27 C26 Hg1 109.4(7) . . ? C29 C26 Hg1 108.9(8) . . ? Hg2 C26 Hg1 98.5(4) . . ? O5 C27 C26 121.3(11) . . ? O5 C27 C28 117.8(10) . . ? C26 C27 C28 120.9(10) . . ? O6 C29 C26 121.1(11) . . ? O6 C29 C30 120.0(12) . . ? C26 C29 C30 118.9(10) . . ? O8 C31 O7 127.4(13) . . ? O8 C31 C32 119.3(18) . . ? O7 C31 C32 113.3(16) . . ? O8 C31 Hg2 79.1(8) . . ? O7 C31 Hg2 48.4(6) . . ? C32 C31 Hg2 161.4(14) . . ? Cl3 C33 Cl1 109.5(19) . . ? Cl3 C33 Cl2 107.7(19) . . ? Cl1 C33 Cl2 96.0(16) . . ? _refine_diff_density_max 2.078 _refine_diff_density_min -2.031 _refine_diff_density_rms 0.205 #===END