# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'W. Henderson' _publ_contact_author_email W.HENDERSON@WAIKATO.AC.NZ _publ_section_title ; Cycloaurated triphenylphosphine-sulfide and -selenide ; loop_ _publ_author_name 'W. Henderson' 'Kelly J. Kilpin' 'B. Nicholson' # Attachment 'complex_17c_kkas1.cif' data_kkas _database_code_depnum_ccdc_archive 'CCDC 743528' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H14 Au Cl2 P Se' _chemical_formula_sum 'C18 H14 Au Cl2 P Se' _chemical_formula_weight 608.09 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' 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 8.1506(1) _cell_length_b 9.2374(1) _cell_length_c 12.4369(2) _cell_angle_alpha 80.142(1) _cell_angle_beta 76.934(1) _cell_angle_gamma 89.994(1) _cell_volume 897.94(2) _cell_formula_units_Z 2 _cell_measurement_temperature 89 _cell_measurement_reflns_used 9965 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _exptl_crystal_description blocks _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 568 _exptl_absorpt_coefficient_mu 10.600 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1553 _exptl_absorpt_correction_T_max 0.4170 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 89(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20973 _diffrn_reflns_av_R_equivalents 0.0226 _diffrn_reflns_av_sigmaI/netI 0.0173 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 27.90 _reflns_number_total 4284 _reflns_number_gt 4147 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+1.1418P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4284 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0161 _refine_ls_R_factor_gt 0.0152 _refine_ls_wR_factor_ref 0.0360 _refine_ls_wR_factor_gt 0.0358 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.151709(11) 0.145745(9) 0.313117(7) 0.01154(3) Uani 1 1 d . . . Se1 Se -0.06043(3) 0.07799(3) 0.22177(2) 0.01409(5) Uani 1 1 d . . . P1 P 0.04260(7) -0.13899(6) 0.21269(5) 0.01060(11) Uani 1 1 d . . . Cl1 Cl 0.13220(9) 0.38515(7) 0.21435(6) 0.02317(13) Uani 1 1 d . . . Cl2 Cl 0.34679(8) 0.23217(7) 0.39968(6) 0.02234(13) Uani 1 1 d . . . C11 C 0.1189(3) -0.1850(3) 0.3373(2) 0.0120(4) Uani 1 1 d . . . C12 C 0.1689(3) -0.0691(3) 0.3844(2) 0.0133(5) Uani 1 1 d . . . C13 C 0.2313(3) -0.1060(3) 0.4806(2) 0.0156(5) Uani 1 1 d . . . H13 H 0.2663 -0.0320 0.5135 0.019 Uiso 1 1 calc R . . C14 C 0.2420(3) -0.2532(3) 0.5282(2) 0.0178(5) Uani 1 1 d . . . H14 H 0.2832 -0.2759 0.5927 0.021 Uiso 1 1 calc R . . C15 C 0.1920(3) -0.3659(3) 0.4805(2) 0.0165(5) Uani 1 1 d . . . H15 H 0.1995 -0.4635 0.5128 0.020 Uiso 1 1 calc R . . C16 C 0.1305(3) -0.3319(3) 0.3840(2) 0.0150(5) Uani 1 1 d . . . H16 H 0.0973 -0.4065 0.3509 0.018 Uiso 1 1 calc R . . C21 C -0.1163(3) -0.2709(3) 0.2087(2) 0.0121(4) Uani 1 1 d . . . C22 C -0.2509(3) -0.3053(3) 0.3027(2) 0.0166(5) Uani 1 1 d . . . H22 H -0.2558 -0.2615 0.3653 0.020 Uiso 1 1 calc R . . C23 C -0.3769(3) -0.4057(3) 0.3012(2) 0.0196(5) Uani 1 1 d . . . H23 H -0.4662 -0.4297 0.3634 0.023 Uiso 1 1 calc R . . C24 C -0.3707(3) -0.4708(3) 0.2077(2) 0.0200(5) Uani 1 1 d . . . H24 H -0.4554 -0.5382 0.2076 0.024 Uiso 1 1 calc R . . C25 C -0.2383(3) -0.4349(3) 0.1145(2) 0.0178(5) Uani 1 1 d . . . H25 H -0.2352 -0.4776 0.0516 0.021 Uiso 1 1 calc R . . C26 C -0.1099(3) -0.3354(3) 0.1143(2) 0.0139(5) Uani 1 1 d . . . H26 H -0.0207 -0.3121 0.0519 0.017 Uiso 1 1 calc R . . C31 C 0.2107(3) -0.1335(3) 0.0897(2) 0.0121(4) Uani 1 1 d . . . C32 C 0.2405(3) -0.0090(3) 0.0060(2) 0.0152(5) Uani 1 1 d . . . H32 H 0.1785 0.0743 0.0151 0.018 Uiso 1 1 calc R . . C33 C 0.3643(3) -0.0106(3) -0.0916(2) 0.0207(5) Uani 1 1 d . . . H33 H 0.3850 0.0718 -0.1480 0.025 Uiso 1 1 calc R . . C34 C 0.4564(3) -0.1347(3) -0.1045(2) 0.0227(6) Uani 1 1 d . . . H34 H 0.5362 -0.1365 -0.1707 0.027 Uiso 1 1 calc R . . C35 C 0.4303(3) -0.2566(3) -0.0191(2) 0.0213(5) Uani 1 1 d . . . H35 H 0.4953 -0.3385 -0.0276 0.026 Uiso 1 1 calc R . . C36 C 0.3082(3) -0.2569(3) 0.0785(2) 0.0171(5) Uani 1 1 d . . . H36 H 0.2912 -0.3383 0.1359 0.021 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01420(5) 0.00989(5) 0.01072(5) -0.00410(3) -0.00154(3) -0.00197(3) Se1 0.01685(11) 0.01123(11) 0.01660(12) -0.00514(9) -0.00679(9) 0.00249(8) P1 0.0131(3) 0.0091(3) 0.0103(3) -0.0028(2) -0.0032(2) -0.0009(2) Cl1 0.0372(3) 0.0099(3) 0.0228(3) -0.0024(2) -0.0080(3) -0.0017(2) Cl2 0.0258(3) 0.0238(3) 0.0190(3) -0.0052(2) -0.0072(2) -0.0107(2) C11 0.0111(10) 0.0145(11) 0.0101(11) -0.0028(9) -0.0010(8) -0.0015(8) C12 0.0128(10) 0.0140(11) 0.0123(12) -0.0016(9) -0.0014(9) -0.0006(8) C13 0.0166(11) 0.0172(12) 0.0138(12) -0.0052(9) -0.0031(9) -0.0019(9) C14 0.0186(12) 0.0221(13) 0.0131(12) -0.0019(10) -0.0055(10) 0.0022(10) C15 0.0178(11) 0.0145(12) 0.0157(12) 0.0004(9) -0.0030(9) 0.0011(9) C16 0.0154(11) 0.0145(12) 0.0153(12) -0.0036(9) -0.0032(9) -0.0004(9) C21 0.0148(10) 0.0090(10) 0.0125(11) -0.0005(8) -0.0047(9) -0.0004(8) C22 0.0170(11) 0.0190(12) 0.0126(12) -0.0002(10) -0.0029(9) 0.0000(9) C23 0.0155(11) 0.0223(13) 0.0180(13) 0.0026(10) -0.0024(10) -0.0042(10) C24 0.0189(12) 0.0157(12) 0.0250(14) 0.0025(10) -0.0090(10) -0.0079(9) C25 0.0225(12) 0.0144(12) 0.0200(13) -0.0060(10) -0.0102(10) -0.0018(9) C26 0.0143(11) 0.0130(11) 0.0145(12) -0.0013(9) -0.0042(9) -0.0006(9) C31 0.0123(10) 0.0129(11) 0.0115(11) -0.0033(9) -0.0029(8) -0.0029(8) C32 0.0154(11) 0.0173(12) 0.0137(12) -0.0012(9) -0.0060(9) -0.0013(9) C33 0.0156(11) 0.0323(15) 0.0127(12) 0.0026(11) -0.0055(10) -0.0051(10) C34 0.0139(11) 0.0383(16) 0.0173(13) -0.0105(12) -0.0023(10) -0.0048(11) C35 0.0151(11) 0.0233(14) 0.0282(15) -0.0148(11) -0.0033(10) -0.0008(10) C36 0.0162(11) 0.0136(12) 0.0218(14) -0.0050(10) -0.0034(10) -0.0020(9) _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 C12 2.049(2) . ? Au1 Cl2 2.3222(6) . ? Au1 Cl1 2.3628(6) . ? Au1 Se1 2.4091(3) . ? Se1 P1 2.1839(6) . ? P1 C11 1.783(2) . ? P1 C21 1.793(2) . ? P1 C31 1.802(2) . ? C11 C16 1.394(3) . ? C11 C12 1.406(3) . ? C12 C13 1.393(3) . ? C13 C14 1.398(4) . ? C14 C15 1.386(4) . ? C15 C16 1.391(4) . ? C21 C26 1.395(4) . ? C21 C22 1.401(3) . ? C22 C23 1.389(4) . ? C23 C24 1.389(4) . ? C24 C25 1.386(4) . ? C25 C26 1.393(3) . ? C31 C32 1.393(3) . ? C31 C36 1.398(3) . ? C32 C33 1.394(4) . ? C33 C34 1.382(4) . ? C34 C35 1.389(4) . ? C35 C36 1.385(4) . ? 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 C12 Au1 Cl2 93.60(7) . . ? C12 Au1 Cl1 174.40(7) . . ? Cl2 Au1 Cl1 90.52(2) . . ? C12 Au1 Se1 91.16(7) . . ? Cl2 Au1 Se1 174.842(18) . . ? Cl1 Au1 Se1 84.876(18) . . ? P1 Se1 Au1 91.759(18) . . ? C11 P1 C21 111.00(11) . . ? C11 P1 C31 110.98(11) . . ? C21 P1 C31 108.22(11) . . ? C11 P1 Se1 104.17(8) . . ? C21 P1 Se1 111.33(8) . . ? C31 P1 Se1 111.15(8) . . ? C16 C11 C12 122.0(2) . . ? C16 C11 P1 120.09(19) . . ? C12 C11 P1 117.90(18) . . ? C13 C12 C11 117.5(2) . . ? C13 C12 Au1 121.49(18) . . ? C11 C12 Au1 120.99(18) . . ? C12 C13 C14 120.7(2) . . ? C15 C14 C13 120.9(2) . . ? C14 C15 C16 119.5(2) . . ? C15 C16 C11 119.4(2) . . ? C26 C21 C22 120.5(2) . . ? C26 C21 P1 121.53(18) . . ? C22 C21 P1 117.99(19) . . ? C23 C22 C21 119.1(3) . . ? C24 C23 C22 120.7(2) . . ? C25 C24 C23 119.9(2) . . ? C24 C25 C26 120.5(2) . . ? C25 C26 C21 119.3(2) . . ? C32 C31 C36 120.6(2) . . ? C32 C31 P1 120.32(18) . . ? C36 C31 P1 119.04(18) . . ? C31 C32 C33 119.3(2) . . ? C34 C33 C32 120.1(2) . . ? C33 C34 C35 120.4(3) . . ? C36 C35 C34 120.3(3) . . ? C35 C36 C31 119.2(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.90 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.318 _refine_diff_density_min -0.939 _refine_diff_density_rms 0.095 # Attachment 'complex_18_kket.cif' data_kket _database_code_depnum_ccdc_archive 'CCDC 743529' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H24 Au Cl2 N2 P S' _chemical_formula_sum 'C14 H24 Au Cl2 N2 P S' _chemical_formula_weight 551.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2(1) ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 27.3998(9) _cell_length_b 7.9520(3) _cell_length_c 17.1925(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3746.0(2) _cell_formula_units_Z 8 _cell_measurement_temperature 98(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.955 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 8.332 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.192 _exptl_absorpt_correction_T_max 0.263 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 98(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21518 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0358 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 26.38 _reflns_number_total 7379 _reflns_number_gt 6979 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.6685P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.236(4) _refine_ls_number_reflns 7379 _refine_ls_number_parameters 388 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0249 _refine_ls_R_factor_gt 0.0216 _refine_ls_wR_factor_ref 0.0457 _refine_ls_wR_factor_gt 0.0441 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.129 _refine_ls_shift/su_max 0.003 _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 Au1 Au 0.737645(6) 0.29206(2) 0.738493(10) 0.01268(4) Uani 1 1 d . . . Cl11 Cl 0.68708(5) 0.42422(17) 0.64471(7) 0.0242(3) Uani 1 1 d . . . Cl12 Cl 0.80120(5) 0.28199(15) 0.64940(8) 0.0189(3) Uani 1 1 d . . . S1 S 0.67104(5) 0.30198(17) 0.82040(8) 0.0169(3) Uani 1 1 d . . . P1 P 0.71102(5) 0.31899(17) 0.92053(7) 0.0136(3) Uani 1 1 d . . . N11 N 0.73109(15) 0.5083(5) 0.9337(2) 0.0150(9) Uani 1 1 d . . . N12 N 0.67823(16) 0.2559(5) 0.9946(3) 0.0141(9) Uani 1 1 d . . . C11 C 0.77793(18) 0.1758(6) 0.8234(3) 0.0143(10) Uani 1 1 d . . . C12 C 0.76141(17) 0.1848(6) 0.9013(3) 0.0135(10) Uani 1 1 d . . . C13 C 0.78534(18) 0.0952(6) 0.9603(3) 0.0145(10) Uani 1 1 d . . . H13 H 0.7736 0.0993 1.0111 0.017 Uiso 1 1 calc R . . C14 C 0.82640(19) 0.0007(6) 0.9430(3) 0.0152(11) Uani 1 1 d . . . H14 H 0.8424 -0.0588 0.9821 0.018 Uiso 1 1 calc R . . C15 C 0.84357(19) -0.0049(6) 0.8673(3) 0.0169(11) Uani 1 1 d . . . H15 H 0.8715 -0.0666 0.8558 0.020 Uiso 1 1 calc R . . C16 C 0.81936(18) 0.0813(6) 0.8081(3) 0.0169(11) Uani 1 1 d . . . H16 H 0.8312 0.0754 0.7575 0.020 Uiso 1 1 calc R . . C111 C 0.77587(17) 0.5411(7) 0.9804(3) 0.0187(11) Uani 1 1 d . . . H11A H 0.7788 0.4543 1.0198 0.022 Uiso 1 1 calc R . . H11B H 0.7721 0.6479 1.0071 0.022 Uiso 1 1 calc R . . C112 C 0.8224(2) 0.5459(7) 0.9335(3) 0.0230(12) Uani 1 1 d . . . H11C H 0.8189 0.6246 0.8915 0.034 Uiso 1 1 calc R . . H11D H 0.8290 0.4361 0.9128 0.034 Uiso 1 1 calc R . . H11E H 0.8490 0.5802 0.9663 0.034 Uiso 1 1 calc R . . C113 C 0.70002(19) 0.6580(6) 0.9154(3) 0.0209(12) Uani 1 1 d . . . H11F H 0.6993 0.7321 0.9602 0.025 Uiso 1 1 calc R . . H11G H 0.6669 0.6209 0.9055 0.025 Uiso 1 1 calc R . . C114 C 0.7187(2) 0.7560(6) 0.8447(4) 0.0217(12) Uani 1 1 d . . . H11H H 0.7189 0.6838 0.8000 0.033 Uiso 1 1 calc R . . H11I H 0.7513 0.7951 0.8547 0.033 Uiso 1 1 calc R . . H11J H 0.6977 0.8504 0.8352 0.033 Uiso 1 1 calc R . . C121 C 0.6527(2) 0.0935(6) 0.9902(3) 0.0218(12) Uani 1 1 d . . . H12A H 0.6580 0.0320 1.0381 0.026 Uiso 1 1 calc R . . H12B H 0.6665 0.0278 0.9480 0.026 Uiso 1 1 calc R . . C122 C 0.5985(2) 0.1135(8) 0.9770(3) 0.0314(14) Uani 1 1 d . . . H12C H 0.5930 0.1647 0.9272 0.047 Uiso 1 1 calc R . . H12D H 0.5850 0.1835 1.0171 0.047 Uiso 1 1 calc R . . H12E H 0.5831 0.0051 0.9784 0.047 Uiso 1 1 calc R . . C123 C 0.67251(19) 0.3533(7) 1.0667(3) 0.0185(11) Uani 1 1 d . . . H12F H 0.6381 0.3599 1.0797 0.022 Uiso 1 1 calc R . . H12G H 0.6842 0.4669 1.0580 0.022 Uiso 1 1 calc R . . C124 C 0.7004(2) 0.2758(7) 1.1356(4) 0.0274(14) Uani 1 1 d . . . H12H H 0.7346 0.2707 1.1234 0.041 Uiso 1 1 calc R . . H12I H 0.6884 0.1644 1.1454 0.041 Uiso 1 1 calc R . . H12J H 0.6957 0.3441 1.1811 0.041 Uiso 1 1 calc R . . Au2 Au 0.516304(6) 0.74730(2) 0.888320(11) 0.01301(4) Uani 1 1 d . . . Cl21 Cl 0.56985(5) 0.62461(18) 0.98051(8) 0.0268(3) Uani 1 1 d . . . Cl22 Cl 0.45186(5) 0.73806(16) 0.97554(9) 0.0217(3) Uani 1 1 d . . . S2 S 0.58272(5) 0.74985(16) 0.80550(8) 0.0168(3) Uani 1 1 d . . . P2 P 0.54203(5) 0.72037(16) 0.70705(8) 0.0134(3) Uani 1 1 d . . . N21 N 0.52316(15) 0.5280(5) 0.6980(2) 0.0155(9) Uani 1 1 d . . . N22 N 0.57206(15) 0.7824(5) 0.6305(3) 0.0144(9) Uani 1 1 d . . . C21 C 0.49012(16) 0.8491(6) 0.7254(3) 0.0142(11) Uani 1 1 d . . . C22 C 0.47497(18) 0.8600(6) 0.8029(3) 0.0138(10) Uani 1 1 d . . . C23 C 0.43310(18) 0.9517(6) 0.8193(3) 0.0164(11) Uani 1 1 d . . . H23 H 0.4222 0.9594 0.8704 0.020 Uiso 1 1 calc R . . C24 C 0.40729(19) 1.0323(6) 0.7605(3) 0.0208(13) Uani 1 1 d . . . H24 H 0.3790 1.0916 0.7724 0.025 Uiso 1 1 calc R . . C25 C 0.42350(19) 1.0250(6) 0.6833(3) 0.0193(12) Uani 1 1 d . . . H25 H 0.4067 1.0812 0.6442 0.023 Uiso 1 1 calc R . . C26 C 0.46517(19) 0.9323(6) 0.6662(3) 0.0167(11) Uani 1 1 d . . . H26 H 0.4764 0.9258 0.6152 0.020 Uiso 1 1 calc R . . C211 C 0.55648(18) 0.3842(6) 0.7153(3) 0.0200(12) Uani 1 1 d . . . H21A H 0.5882 0.4279 0.7299 0.024 Uiso 1 1 calc R . . H21B H 0.5606 0.3173 0.6686 0.024 Uiso 1 1 calc R . . C212 C 0.5375(2) 0.2724(6) 0.7802(4) 0.0225(12) Uani 1 1 d . . . H21C H 0.5074 0.2215 0.7644 0.034 Uiso 1 1 calc R . . H21D H 0.5322 0.3389 0.8260 0.034 Uiso 1 1 calc R . . H21E H 0.5611 0.1863 0.7912 0.034 Uiso 1 1 calc R . . C213 C 0.47764(18) 0.4871(6) 0.6543(3) 0.0180(11) Uani 1 1 d . . . H21F H 0.4821 0.3802 0.6281 0.022 Uiso 1 1 calc R . . H21G H 0.4727 0.5722 0.6146 0.022 Uiso 1 1 calc R . . C214 C 0.43212(19) 0.4770(7) 0.7043(3) 0.0222(12) Uani 1 1 d . . . H21H H 0.4248 0.5863 0.7249 0.033 Uiso 1 1 calc R . . H21I H 0.4375 0.3998 0.7463 0.033 Uiso 1 1 calc R . . H21J H 0.4052 0.4386 0.6733 0.033 Uiso 1 1 calc R . . C221 C 0.58037(19) 0.6797(6) 0.5606(3) 0.0192(11) Uani 1 1 d . . . H22A H 0.5738 0.5628 0.5728 0.023 Uiso 1 1 calc R . . H22B H 0.6144 0.6886 0.5456 0.023 Uiso 1 1 calc R . . C222 C 0.5485(2) 0.7329(7) 0.4928(4) 0.0270(14) Uani 1 1 d . . . H22C H 0.5525 0.8512 0.4836 0.041 Uiso 1 1 calc R . . H22D H 0.5150 0.7096 0.5046 0.041 Uiso 1 1 calc R . . H22E H 0.5580 0.6716 0.4471 0.041 Uiso 1 1 calc R . . C223 C 0.5953(2) 0.9502(6) 0.6320(3) 0.0225(12) Uani 1 1 d . . . H22F H 0.5792 1.0194 0.6707 0.027 Uiso 1 1 calc R . . H22G H 0.5909 1.0037 0.5818 0.027 Uiso 1 1 calc R . . C224 C 0.6495(2) 0.9418(8) 0.6504(3) 0.0355(15) Uani 1 1 d . . . H22H H 0.6651 0.8642 0.6156 0.053 Uiso 1 1 calc R . . H22I H 0.6540 0.9045 0.7031 0.053 Uiso 1 1 calc R . . H22J H 0.6638 1.0513 0.6442 0.053 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01204(8) 0.01634(8) 0.00967(8) 0.00122(8) -0.00015(9) -0.00077(7) Cl11 0.0204(7) 0.0364(8) 0.0157(7) 0.0092(5) -0.0021(5) 0.0019(5) Cl12 0.0190(7) 0.0218(7) 0.0159(7) 0.0019(5) 0.0034(5) -0.0007(5) S1 0.0108(6) 0.0281(7) 0.0117(7) 0.0016(5) -0.0012(5) 0.0009(5) P1 0.0105(6) 0.0189(7) 0.0113(6) 0.0012(5) 0.0004(5) 0.0014(5) N11 0.010(2) 0.016(2) 0.019(2) 0.0013(16) -0.0037(17) 0.0024(17) N12 0.018(2) 0.013(2) 0.012(3) -0.0016(15) 0.0009(17) -0.0035(16) C11 0.011(2) 0.013(3) 0.019(3) -0.0009(19) -0.0040(19) -0.005(2) C12 0.014(2) 0.013(2) 0.013(3) -0.0001(18) -0.0058(19) -0.0010(18) C13 0.013(3) 0.015(3) 0.015(3) -0.0062(19) -0.001(2) 0.003(2) C14 0.014(3) 0.014(3) 0.018(3) 0.0020(19) -0.002(2) 0.002(2) C15 0.014(3) 0.017(3) 0.020(3) -0.0015(18) 0.0005(19) 0.005(2) C16 0.015(3) 0.019(3) 0.017(3) 0.002(2) 0.002(2) -0.002(2) C111 0.013(3) 0.023(3) 0.020(3) -0.002(2) -0.006(2) -0.003(2) C112 0.016(3) 0.026(3) 0.027(3) -0.001(2) 0.000(2) -0.001(2) C113 0.019(3) 0.018(3) 0.025(3) 0.003(2) 0.002(2) 0.005(2) C114 0.025(3) 0.019(3) 0.021(3) 0.004(2) -0.002(2) -0.004(2) C121 0.030(3) 0.019(3) 0.017(3) 0.001(2) 0.005(2) -0.006(2) C122 0.023(3) 0.048(4) 0.024(3) 0.009(3) -0.001(2) -0.014(3) C123 0.018(3) 0.023(3) 0.015(3) -0.003(2) 0.004(2) 0.003(2) C124 0.040(4) 0.027(3) 0.015(3) -0.001(2) -0.001(3) 0.006(3) Au2 0.01181(8) 0.01627(8) 0.01095(9) 0.00058(7) 0.00123(8) -0.00075(7) Cl21 0.0196(7) 0.0417(9) 0.0190(7) 0.0118(6) 0.0013(5) 0.0058(6) Cl22 0.0187(7) 0.0264(7) 0.0199(8) 0.0053(5) 0.0080(5) 0.0032(5) S2 0.0122(6) 0.0253(7) 0.0127(7) 0.0001(5) 0.0000(5) -0.0015(5) P2 0.0106(6) 0.0180(7) 0.0116(6) 0.0003(5) 0.0003(5) 0.0012(5) N21 0.008(2) 0.015(2) 0.023(2) -0.0002(16) -0.0037(18) -0.0009(17) N22 0.017(2) 0.014(2) 0.012(3) -0.0011(16) 0.0053(18) -0.0007(16) C21 0.008(2) 0.021(3) 0.014(3) 0.0005(19) 0.0019(18) 0.0020(17) C22 0.010(2) 0.015(3) 0.017(3) -0.0027(19) -0.002(2) -0.004(2) C23 0.013(3) 0.018(3) 0.018(3) -0.003(2) 0.003(2) -0.001(2) C24 0.015(3) 0.022(3) 0.026(4) -0.004(2) -0.003(2) 0.003(2) C25 0.014(3) 0.020(3) 0.024(3) -0.002(2) -0.004(2) 0.006(2) C26 0.017(3) 0.019(3) 0.014(3) -0.003(2) -0.004(2) 0.000(2) C211 0.018(3) 0.018(3) 0.025(3) -0.0035(19) -0.002(2) 0.007(2) C212 0.022(3) 0.021(3) 0.024(3) 0.003(2) 0.000(2) 0.001(2) C213 0.013(2) 0.023(3) 0.018(3) -0.002(2) -0.004(2) -0.007(2) C214 0.014(3) 0.019(3) 0.033(3) 0.003(2) 0.002(2) 0.000(2) C221 0.021(3) 0.022(3) 0.015(3) -0.005(2) 0.006(2) 0.001(2) C222 0.040(4) 0.026(3) 0.015(3) -0.001(2) 0.005(3) -0.002(3) C223 0.032(3) 0.016(3) 0.020(3) 0.001(2) 0.004(2) -0.002(2) C224 0.037(4) 0.048(4) 0.022(3) 0.000(3) 0.007(3) -0.018(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 Au1 C11 2.051(5) . ? Au1 S1 2.3064(13) . ? Au1 Cl12 2.3205(13) . ? Au1 Cl11 2.3715(12) . ? S1 P1 2.0451(18) . ? P1 N11 1.619(4) . ? P1 N12 1.638(5) . ? P1 C12 1.776(5) . ? N11 C111 1.489(6) . ? N11 C113 1.497(6) . ? N12 C123 1.470(6) . ? N12 C121 1.470(6) . ? C11 C16 1.386(7) . ? C11 C12 1.414(7) . ? C12 C13 1.403(7) . ? C13 C14 1.386(7) . ? C14 C15 1.384(7) . ? C15 C16 1.395(7) . ? C111 C112 1.511(7) . ? C113 C114 1.532(8) . ? C121 C122 1.511(8) . ? C123 C124 1.539(8) . ? Au2 C22 2.059(5) . ? Au2 S2 2.3108(14) . ? Au2 Cl22 2.3178(13) . ? Au2 Cl21 2.3700(13) . ? S2 P2 2.0403(19) . ? P2 N21 1.623(4) . ? P2 N22 1.628(4) . ? P2 C21 1.781(5) . ? N21 C213 1.492(6) . ? N21 C211 1.493(6) . ? N22 C221 1.471(6) . ? N22 C223 1.479(6) . ? C21 C26 1.393(7) . ? C21 C22 1.398(7) . ? C22 C23 1.388(7) . ? C23 C24 1.392(7) . ? C24 C25 1.399(8) . ? C25 C26 1.391(7) . ? C211 C212 1.518(7) . ? C213 C214 1.517(7) . ? C221 C222 1.517(8) . ? C223 C224 1.520(8) . ? 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 C11 Au1 S1 90.37(15) . . ? C11 Au1 Cl12 92.90(15) . . ? S1 Au1 Cl12 176.32(5) . . ? C11 Au1 Cl11 176.75(15) . . ? S1 Au1 Cl11 86.43(5) . . ? Cl12 Au1 Cl11 90.28(5) . . ? P1 S1 Au1 95.30(6) . . ? N11 P1 N12 111.2(2) . . ? N11 P1 C12 108.7(2) . . ? N12 P1 C12 112.8(2) . . ? N11 P1 S1 111.19(16) . . ? N12 P1 S1 109.91(18) . . ? C12 P1 S1 102.68(17) . . ? C111 N11 C113 116.3(4) . . ? C111 N11 P1 121.2(3) . . ? C113 N11 P1 121.1(3) . . ? C123 N12 C121 117.2(4) . . ? C123 N12 P1 123.6(3) . . ? C121 N12 P1 119.3(3) . . ? C16 C11 C12 118.0(5) . . ? C16 C11 Au1 123.3(4) . . ? C12 C11 Au1 118.6(4) . . ? C13 C12 C11 120.6(4) . . ? C13 C12 P1 122.2(4) . . ? C11 C12 P1 117.1(4) . . ? C14 C13 C12 120.0(5) . . ? C15 C14 C13 119.7(5) . . ? C14 C15 C16 120.6(5) . . ? C11 C16 C15 121.1(5) . . ? N11 C111 C112 114.4(4) . . ? N11 C113 C114 112.4(4) . . ? N12 C121 C122 112.5(4) . . ? N12 C123 C124 112.7(4) . . ? C22 Au2 S2 89.42(14) . . ? C22 Au2 Cl22 93.21(14) . . ? S2 Au2 Cl22 177.36(5) . . ? C22 Au2 Cl21 175.11(15) . . ? S2 Au2 Cl21 85.88(5) . . ? Cl22 Au2 Cl21 91.49(5) . . ? P2 S2 Au2 94.58(6) . . ? N21 P2 N22 111.7(2) . . ? N21 P2 C21 107.7(2) . . ? N22 P2 C21 111.9(2) . . ? N21 P2 S2 111.24(16) . . ? N22 P2 S2 111.05(18) . . ? C21 P2 S2 102.91(17) . . ? C213 N21 C211 116.5(4) . . ? C213 N21 P2 121.3(3) . . ? C211 N21 P2 120.5(3) . . ? C221 N22 C223 116.6(4) . . ? C221 N22 P2 124.8(3) . . ? C223 N22 P2 118.5(4) . . ? C26 C21 C22 121.4(4) . . ? C26 C21 P2 122.3(4) . . ? C22 C21 P2 116.2(4) . . ? C23 C22 C21 118.1(5) . . ? C23 C22 Au2 122.5(4) . . ? C21 C22 Au2 119.3(4) . . ? C22 C23 C24 120.9(5) . . ? C23 C24 C25 120.6(5) . . ? C26 C25 C24 118.9(5) . . ? C25 C26 C21 119.9(5) . . ? N21 C211 C212 112.7(4) . . ? N21 C213 C214 114.5(4) . . ? N22 C221 C222 112.6(4) . . ? N22 C223 C224 112.6(4) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.38 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.086 _refine_diff_density_min -1.018 _refine_diff_density_rms 0.105 # Attachment 'complex_17b_kkgs1.cif' data_kkgs _database_code_depnum_ccdc_archive 'CCDC 743530' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H14 Au Cl2 P S' _chemical_formula_sum 'C18 H14 Au Cl2 P S' _chemical_formula_weight 561.19 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 8.1875(1) _cell_length_b 9.1443(1) _cell_length_c 12.4011(1) _cell_angle_alpha 98.705(1) _cell_angle_beta 102.795(1) _cell_angle_gamma 90.484(1) _cell_volume 894.125(16) _cell_formula_units_Z 2 _cell_measurement_temperature 89 _cell_measurement_reflns_used 7955 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _exptl_crystal_description blocks _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.084 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 532 _exptl_absorpt_coefficient_mu 8.727 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2285 _exptl_absorpt_correction_T_max 0.2742 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 89 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8761 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 26.39 _reflns_number_total 3657 _reflns_number_gt 3562 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+1.2983P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3657 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0282 _refine_ls_R_factor_gt 0.0274 _refine_ls_wR_factor_ref 0.0717 _refine_ls_wR_factor_gt 0.0712 _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_restrained_S_all 1.106 _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 Au1 Au 0.650977(17) 0.644144(15) 0.687523(11) 0.01286(7) Uani 1 1 d . . . Cl1 Cl 0.63059(16) 0.88040(12) 0.79029(10) 0.0243(2) Uani 1 1 d . . . Cl2 Cl 0.84081(14) 0.73978(14) 0.60095(10) 0.0235(2) Uani 1 1 d . . . S1 S 0.45251(13) 0.56323(12) 0.77384(10) 0.0162(2) Uani 1 1 d . . . P1 P 0.54663(12) 0.35966(12) 0.78458(9) 0.0117(2) Uani 1 1 d . . . C11 C 0.6231(5) 0.3121(5) 0.6595(3) 0.0142(8) Uani 1 1 d . . . C12 C 0.6712(5) 0.4317(5) 0.6132(4) 0.0156(9) Uani 1 1 d . . . C13 C 0.7317(5) 0.3989(5) 0.5145(4) 0.0175(9) Uani 1 1 d . . . H13 H 0.7646 0.4751 0.4810 0.021 Uiso 1 1 calc R . . C14 C 0.7419(5) 0.2517(6) 0.4675(4) 0.0209(9) Uani 1 1 d . . . H14 H 0.7820 0.2312 0.4025 0.025 Uiso 1 1 calc R . . C15 C 0.6941(5) 0.1355(5) 0.5148(4) 0.0186(9) Uani 1 1 d . . . H15 H 0.7016 0.0383 0.4816 0.022 Uiso 1 1 calc R . . C16 C 0.6343(5) 0.1646(5) 0.6131(4) 0.0162(8) Uani 1 1 d . . . H16 H 0.6029 0.0877 0.6466 0.019 Uiso 1 1 calc R . . C21 C 0.3853(5) 0.2282(5) 0.7903(4) 0.0142(8) Uani 1 1 d . . . C22 C 0.2518(5) 0.1966(5) 0.6972(4) 0.0186(9) Uani 1 1 d . . . H22 H 0.2479 0.2420 0.6345 0.022 Uiso 1 1 calc R . . C23 C 0.1248(6) 0.0963(6) 0.6995(4) 0.0220(10) Uani 1 1 d . . . H23 H 0.0357 0.0736 0.6377 0.026 Uiso 1 1 calc R . . C24 C 0.1301(5) 0.0297(5) 0.7940(4) 0.0223(10) Uani 1 1 d . . . H24 H 0.0444 -0.0372 0.7949 0.027 Uiso 1 1 calc R . . C25 C 0.2623(5) 0.0625(5) 0.8867(4) 0.0200(9) Uani 1 1 d . . . H25 H 0.2650 0.0176 0.9494 0.024 Uiso 1 1 calc R . . C26 C 0.3908(5) 0.1622(5) 0.8860(4) 0.0151(8) Uani 1 1 d . . . H26 H 0.4793 0.1850 0.9482 0.018 Uiso 1 1 calc R . . C31 C 0.7128(5) 0.3650(5) 0.9077(3) 0.0129(8) Uani 1 1 d . . . C32 C 0.7361(5) 0.4864(5) 0.9921(4) 0.0181(9) Uani 1 1 d . . . H32 H 0.6710 0.5684 0.9833 0.022 Uiso 1 1 calc R . . C33 C 0.8582(5) 0.4846(6) 1.0906(4) 0.0230(10) Uani 1 1 d . . . H33 H 0.8747 0.5655 1.1477 0.028 Uiso 1 1 calc R . . C34 C 0.9536(6) 0.3629(6) 1.1024(4) 0.0250(11) Uani 1 1 d . . . H34 H 1.0333 0.3618 1.1685 0.030 Uiso 1 1 calc R . . C35 C 0.9337(5) 0.2417(6) 1.0181(4) 0.0228(10) Uani 1 1 d . . . H35 H 0.9998 0.1604 1.0276 0.027 Uiso 1 1 calc R . . C36 C 0.8137(5) 0.2423(5) 0.9186(4) 0.0189(9) Uani 1 1 d . . . H36 H 0.8009 0.1628 0.8605 0.023 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01564(10) 0.01235(11) 0.01055(11) 0.00392(7) 0.00154(7) -0.00231(7) Cl1 0.0388(6) 0.0133(5) 0.0211(6) 0.0017(4) 0.0081(5) -0.0017(4) Cl2 0.0283(5) 0.0257(6) 0.0173(5) 0.0046(4) 0.0063(4) -0.0111(5) S1 0.0189(5) 0.0140(5) 0.0178(6) 0.0052(4) 0.0070(4) 0.0028(4) P1 0.0139(5) 0.0113(5) 0.0104(5) 0.0022(4) 0.0036(4) -0.0015(4) C11 0.0154(18) 0.016(2) 0.011(2) 0.0043(16) 0.0021(15) -0.0009(16) C12 0.0121(18) 0.020(2) 0.015(2) 0.0060(17) 0.0010(16) 0.0007(16) C13 0.020(2) 0.024(2) 0.009(2) 0.0025(17) 0.0057(16) -0.0013(17) C14 0.022(2) 0.027(3) 0.013(2) 0.0005(18) 0.0057(17) -0.0004(18) C15 0.020(2) 0.018(2) 0.018(2) -0.0008(17) 0.0065(17) 0.0017(17) C16 0.0162(19) 0.014(2) 0.019(2) 0.0041(16) 0.0034(16) -0.0020(16) C21 0.0151(18) 0.0119(19) 0.016(2) -0.0011(15) 0.0054(15) -0.0017(15) C22 0.020(2) 0.025(2) 0.012(2) 0.0044(17) 0.0040(16) 0.0020(18) C23 0.018(2) 0.029(3) 0.016(2) -0.0038(19) 0.0024(17) -0.0030(18) C24 0.018(2) 0.024(2) 0.026(2) 0.0001(19) 0.0103(18) -0.0061(18) C25 0.023(2) 0.018(2) 0.023(2) 0.0083(18) 0.0118(18) -0.0052(18) C26 0.0156(19) 0.015(2) 0.015(2) 0.0031(16) 0.0034(16) -0.0021(16) C31 0.0104(17) 0.015(2) 0.013(2) 0.0041(15) 0.0010(14) -0.0054(15) C32 0.0170(19) 0.021(2) 0.017(2) -0.0010(17) 0.0075(16) -0.0020(17) C33 0.017(2) 0.037(3) 0.013(2) -0.0018(19) 0.0048(17) -0.0062(19) C34 0.016(2) 0.041(3) 0.018(2) 0.010(2) -0.0007(17) -0.008(2) C35 0.018(2) 0.023(2) 0.028(3) 0.0114(19) 0.0013(18) -0.0009(18) C36 0.0173(19) 0.017(2) 0.022(2) 0.0058(17) 0.0025(17) -0.0017(17) _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 C12 2.045(5) . ? Au1 S1 2.3073(11) . ? Au1 Cl2 2.3094(12) . ? Au1 Cl1 2.3635(11) . ? S1 P1 2.0324(16) . ? P1 C11 1.794(4) . ? P1 C21 1.799(4) . ? P1 C31 1.801(4) . ? C11 C16 1.396(6) . ? C11 C12 1.401(6) . ? C12 C13 1.412(6) . ? C13 C14 1.394(6) . ? C14 C15 1.382(7) . ? C15 C16 1.402(6) . ? C21 C22 1.395(6) . ? C21 C26 1.403(6) . ? C22 C23 1.388(7) . ? C23 C24 1.393(7) . ? C24 C25 1.387(7) . ? C25 C26 1.388(6) . ? C31 C32 1.385(6) . ? C31 C36 1.404(6) . ? C32 C33 1.399(6) . ? C33 C34 1.372(8) . ? C34 C35 1.385(7) . ? C35 C36 1.397(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C12 Au1 S1 90.02(13) . . ? C12 Au1 Cl2 93.23(13) . . ? S1 Au1 Cl2 176.21(4) . . ? C12 Au1 Cl1 174.31(13) . . ? S1 Au1 Cl1 86.25(4) . . ? Cl2 Au1 Cl1 90.64(4) . . ? P1 S1 Au1 95.24(5) . . ? C11 P1 C21 110.9(2) . . ? C11 P1 C31 111.16(19) . . ? C21 P1 C31 108.6(2) . . ? C11 P1 S1 104.57(15) . . ? C21 P1 S1 110.63(15) . . ? C31 P1 S1 110.97(15) . . ? C16 C11 C12 123.0(4) . . ? C16 C11 P1 121.3(3) . . ? C12 C11 P1 115.7(3) . . ? C11 C12 C13 117.5(4) . . ? C11 C12 Au1 120.2(3) . . ? C13 C12 Au1 122.3(4) . . ? C14 C13 C12 119.7(4) . . ? C15 C14 C13 121.8(4) . . ? C14 C15 C16 119.8(4) . . ? C11 C16 C15 118.2(4) . . ? C22 C21 C26 120.9(4) . . ? C22 C21 P1 117.7(4) . . ? C26 C21 P1 121.3(3) . . ? C23 C22 C21 119.0(4) . . ? C22 C23 C24 120.3(4) . . ? C25 C24 C23 120.4(4) . . ? C24 C25 C26 120.2(4) . . ? C25 C26 C21 119.1(4) . . ? C32 C31 C36 120.8(4) . . ? C32 C31 P1 120.2(3) . . ? C36 C31 P1 119.0(3) . . ? C31 C32 C33 119.5(4) . . ? C34 C33 C32 119.7(5) . . ? C33 C34 C35 121.5(4) . . ? C34 C35 C36 119.6(5) . . ? C35 C36 C31 118.9(4) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.582 _refine_diff_density_min -1.816 _refine_diff_density_rms 0.171 # Attachment 'complex_15_kkms.cif' data_kkms _database_code_depnum_ccdc_archive 'CCDC 743531' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H14 Cl Hg P S' _chemical_formula_sum 'C18 H14 Cl Hg P S' _chemical_formula_weight 529.36 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' S S 0.1246 0.1234 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.8845(1) _cell_length_b 17.2034(1) _cell_length_c 11.2712(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.85(1) _cell_angle_gamma 90.00 _cell_volume 1686.02(7) _cell_formula_units_Z 4 _cell_measurement_temperature 89(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _exptl_crystal_description needles _exptl_crystal_colour colourless _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.085 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000 _exptl_absorpt_coefficient_mu 9.498 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1026 _exptl_absorpt_correction_T_max 0.2524 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 89(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9969 _diffrn_reflns_av_R_equivalents 0.0207 _diffrn_reflns_av_sigmaI/netI 0.0225 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 26.36 _reflns_number_total 3430 _reflns_number_gt 3258 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.7496P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3430 _refine_ls_number_parameters 241 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0216 _refine_ls_R_factor_gt 0.0199 _refine_ls_wR_factor_ref 0.0521 _refine_ls_wR_factor_gt 0.0511 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _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 Hg1 Hg 0.806988(13) 0.055480(7) 0.068882(11) 0.01492(6) Uani 1 1 d . . . P1 P 0.61719(9) 0.11326(4) 0.29290(7) 0.01261(16) Uani 1 1 d . . . Cl1 Cl 0.98833(10) 0.11769(5) -0.02031(8) 0.02288(18) Uani 1 1 d . . . S1 S 0.69773(10) 0.18997(5) 0.19140(8) 0.01936(17) Uani 1 1 d . . . C11 C 0.5690(3) 0.01906(17) 0.2206(3) 0.0129(6) Uani 1 1 d . . . C12 C 0.6530(3) -0.01157(18) 0.1392(3) 0.0126(6) Uani 1 1 d . . . C13 C 0.6229(4) -0.08808(19) 0.0982(3) 0.0160(6) Uani 1 1 d . . . H13 H 0.675(4) -0.109(2) 0.047(4) 0.019 Uiso 1 1 d . . . C14 C 0.5099(4) -0.13239(19) 0.1367(3) 0.0169(6) Uani 1 1 d . . . H14 H 0.494(4) -0.182(2) 0.109(4) 0.020 Uiso 1 1 d . . . C15 C 0.4240(4) -0.10125(19) 0.2147(3) 0.0168(6) Uani 1 1 d . . . H15 H 0.349(5) -0.128(2) 0.232(4) 0.020 Uiso 1 1 d . . . C16 C 0.4549(4) -0.02541(19) 0.2581(3) 0.0154(6) Uani 1 1 d . . . H16 H 0.395(4) -0.002(2) 0.309(4) 0.019 Uiso 1 1 d . . . C21 C 0.7516(4) 0.09317(19) 0.4337(3) 0.0151(6) Uani 1 1 d . . . C22 C 0.7738(4) 0.01800(19) 0.4818(3) 0.0175(7) Uani 1 1 d . . . H22 H 0.723(4) -0.030(3) 0.434(3) 0.021 Uiso 1 1 d . . . C23 C 0.8719(4) 0.0061(2) 0.5932(3) 0.0211(7) Uani 1 1 d . . . H23 H 0.889(5) -0.038(3) 0.626(4) 0.025 Uiso 1 1 d . . . C24 C 0.9467(4) 0.0682(2) 0.6584(4) 0.0258(8) Uani 1 1 d . . . H24 H 1.013(6) 0.062(2) 0.732(5) 0.031 Uiso 1 1 d . . . C25 C 0.9252(4) 0.1428(2) 0.6106(4) 0.0297(9) Uani 1 1 d . . . H25 H 0.975(5) 0.186(3) 0.653(4) 0.036 Uiso 1 1 d . . . C26 C 0.8286(4) 0.1555(2) 0.4993(3) 0.0229(7) Uani 1 1 d . . . H26 H 0.820(5) 0.200(3) 0.466(4) 0.028 Uiso 1 1 d . . . C31 C 0.4440(4) 0.14779(17) 0.3376(3) 0.0145(6) Uani 1 1 d . . . C32 C 0.4385(4) 0.16284(19) 0.4580(3) 0.0180(6) Uani 1 1 d . . . H32 H 0.525(5) 0.151(2) 0.524(4) 0.022 Uiso 1 1 d . . . C33 C 0.3047(5) 0.1939(2) 0.4867(4) 0.0249(8) Uani 1 1 d . . . H33 H 0.308(5) 0.201(3) 0.561(4) 0.030 Uiso 1 1 d . . . C34 C 0.1770(4) 0.2078(2) 0.3949(4) 0.0273(8) Uani 1 1 d . . . H34 H 0.095(5) 0.225(3) 0.410(4) 0.033 Uiso 1 1 d . . . C35 C 0.1809(4) 0.1908(2) 0.2756(4) 0.0268(8) Uani 1 1 d . . . H35 H 0.087(5) 0.198(3) 0.211(4) 0.032 Uiso 1 1 d . . . C36 C 0.3134(4) 0.1614(2) 0.2460(3) 0.0201(7) Uani 1 1 d . . . H36 H 0.324(5) 0.151(2) 0.169(4) 0.024 Uiso 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 Hg1 0.01617(8) 0.01430(8) 0.01580(8) 0.00067(4) 0.00683(5) -0.00044(4) P1 0.0163(4) 0.0086(4) 0.0142(4) -0.0013(3) 0.0061(3) -0.0008(3) Cl1 0.0241(4) 0.0224(4) 0.0258(4) 0.0002(3) 0.0137(3) -0.0045(3) S1 0.0291(4) 0.0105(4) 0.0219(4) 0.0011(3) 0.0131(3) -0.0023(3) C11 0.0140(14) 0.0097(14) 0.0147(15) 0.0000(12) 0.0019(12) -0.0004(11) C12 0.0118(14) 0.0132(15) 0.0129(14) 0.0014(11) 0.0027(11) 0.0000(11) C13 0.0217(16) 0.0137(15) 0.0141(16) -0.0029(12) 0.0071(13) 0.0018(13) C14 0.0216(16) 0.0096(14) 0.0184(16) -0.0019(12) 0.0012(13) -0.0014(12) C15 0.0198(16) 0.0104(15) 0.0206(17) 0.0014(13) 0.0054(13) -0.0025(12) C16 0.0166(15) 0.0120(15) 0.0191(16) -0.0040(13) 0.0069(13) -0.0011(12) C21 0.0124(15) 0.0148(15) 0.0188(16) -0.0025(12) 0.0052(12) 0.0008(12) C22 0.0204(16) 0.0141(16) 0.0199(17) -0.0006(13) 0.0086(13) -0.0005(13) C23 0.0225(17) 0.0218(18) 0.0208(18) 0.0056(14) 0.0088(13) 0.0046(14) C24 0.0212(18) 0.034(2) 0.0204(19) -0.0028(15) 0.0008(15) 0.0061(15) C25 0.0242(18) 0.028(2) 0.033(2) -0.0136(17) -0.0030(16) -0.0018(15) C26 0.0219(17) 0.0148(17) 0.030(2) -0.0053(14) 0.0012(14) -0.0004(13) C31 0.0192(15) 0.0065(14) 0.0196(16) -0.0005(12) 0.0080(13) -0.0005(11) C32 0.0225(16) 0.0127(15) 0.0206(17) -0.0013(13) 0.0085(13) -0.0022(13) C33 0.033(2) 0.0168(17) 0.031(2) -0.0064(15) 0.0207(17) -0.0029(14) C34 0.0225(18) 0.0148(17) 0.049(2) -0.0045(16) 0.0175(17) 0.0035(13) C35 0.0242(18) 0.0149(16) 0.040(2) 0.0018(15) 0.0040(16) 0.0045(14) C36 0.0243(17) 0.0151(16) 0.0208(18) 0.0017(13) 0.0045(14) 0.0023(13) _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 C12 2.068(3) . ? Hg1 Cl1 2.3274(8) . ? Hg1 S1 2.9585(8) . ? P1 C21 1.813(3) . ? P1 C31 1.815(3) . ? P1 C11 1.825(3) . ? P1 S1 1.9745(11) . ? C11 C12 1.400(4) . ? C11 C16 1.402(4) . ? C12 C13 1.402(5) . ? C13 C14 1.398(5) . ? C14 C15 1.385(5) . ? C15 C16 1.401(5) . ? C21 C26 1.398(5) . ? C21 C22 1.400(5) . ? C22 C23 1.389(5) . ? C23 C24 1.387(5) . ? C24 C25 1.390(6) . ? C25 C26 1.385(5) . ? C31 C32 1.393(5) . ? C31 C36 1.405(5) . ? C32 C33 1.400(5) . ? C33 C34 1.390(6) . ? C34 C35 1.384(6) . ? C35 C36 1.383(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 C12 Hg1 Cl1 173.33(9) . . ? C12 Hg1 S1 87.19(9) . . ? Cl1 Hg1 S1 99.47(3) . . ? C21 P1 C31 105.26(15) . . ? C21 P1 C11 105.87(14) . . ? C31 P1 C11 106.26(14) . . ? C21 P1 S1 112.50(11) . . ? C31 P1 S1 111.77(11) . . ? C11 P1 S1 114.50(11) . . ? P1 S1 Hg1 86.58(4) . . ? C12 C11 C16 120.5(3) . . ? C12 C11 P1 121.3(2) . . ? C16 C11 P1 117.9(2) . . ? C11 C12 C13 118.5(3) . . ? C11 C12 Hg1 121.7(2) . . ? C13 C12 Hg1 119.6(2) . . ? C14 C13 C12 120.7(3) . . ? C15 C14 C13 120.7(3) . . ? C14 C15 C16 119.2(3) . . ? C15 C16 C11 120.3(3) . . ? C26 C21 C22 119.3(3) . . ? C26 C21 P1 118.6(3) . . ? C22 C21 P1 122.0(3) . . ? C23 C22 C21 119.9(3) . . ? C24 C23 C22 120.6(3) . . ? C23 C24 C25 119.6(4) . . ? C26 C25 C24 120.5(4) . . ? C25 C26 C21 120.2(3) . . ? C32 C31 C36 119.7(3) . . ? C32 C31 P1 122.2(3) . . ? C36 C31 P1 118.0(3) . . ? C31 C32 C33 119.8(3) . . ? C34 C33 C32 119.8(4) . . ? C35 C34 C33 120.4(3) . . ? C36 C35 C34 120.3(4) . . ? C35 C36 C31 119.9(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.36 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.298 _refine_diff_density_min -1.179 _refine_diff_density_rms 0.126