Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Prof Paul Raithby' _publ_contact_author_address ; Department of Chemistry University of Bath Claverton Down Bath Avon BA2 7AY UNITED KINGDOM ; _publ_contact_author_email CHSPRR@BATH.AC.UK _publ_section_title ; Luminescent Digold Ethynyl Thienothiophene and Dithienothiophene Complexes; Their Synthesis and Structural Characterisation ; loop_ _publ_author_name 'P. Raithby' 'Birte Ahrens' 'Neil Feeder' 'Muhammad S. Khan' 'Peiyi Li' 'Simon J. Teat' data_cam113 _database_code_depnum_ccdc_archive 'CCDC 252933' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 'Compound 3a' ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H32 Au2 P2 S2' _chemical_formula_weight 1104.71 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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Pc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 7.1766(17) _cell_length_b 15.917(4) _cell_length_c 17.041(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.13(2) _cell_angle_gamma 90.00 _cell_volume 1945.2(7) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Platelet _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.886 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1056 _exptl_absorpt_coefficient_mu 7.756 _exptl_absorpt_correction_type 'Semi empirical' _exptl_absorpt_correction_T_min 0.5758 _exptl_absorpt_correction_T_max 0.7467 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.68870 _diffrn_radiation_type Synchrotron _diffrn_radiation_source 'Daresbury SRS Station 9.8' _diffrn_radiation_monochromator 'Silicon 111' _diffrn_measurement_device_type 'Bruker AXS SMART 1K CCD diffractometer' _diffrn_measurement_method 'omega rotation with narrow frames' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3875 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0170 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.66 _diffrn_reflns_theta_max 25.49 _reflns_number_total 3865 _reflns_number_gt 3780 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART version 5.054 (Bruker, 1998)' _computing_cell_refinement 'Bruker SAINT version 6.02a (Bruker, 2000)' _computing_data_reduction 'Bruker SAINT version 6.02a (Bruker, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0812P)^2^+11.6430P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.003(11) _refine_ls_number_reflns 3865 _refine_ls_number_parameters 469 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.1103 _refine_ls_wR_factor_gt 0.1091 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.039 _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 0.71632(6) 0.36065(2) 0.26390(3) 0.02632(19) Uani 1 1 d . . . Au2 Au -0.71827(6) 0.14672(2) 0.73649(3) 0.02626(19) Uani 1 1 d . . . P1 P 0.9186(6) 0.40600(18) 0.1736(2) 0.0256(9) Uani 1 1 d . . . P2 P -0.9409(6) 0.07158(17) 0.7977(2) 0.0238(9) Uani 1 1 d . . . C1 C 0.529(3) 0.3270(10) 0.3403(10) 0.036(4) Uani 1 1 d . . . C2 C 0.407(3) 0.3150(8) 0.3877(10) 0.033(4) Uani 1 1 d . . . C3 C 0.258(2) 0.3005(7) 0.4382(10) 0.029(4) Uani 1 1 d . . . C4 C 0.254(2) 0.3116(7) 0.5173(9) 0.026(4) Uani 1 1 d . . . H4A H 0.3560 0.3324 0.5489 0.031 Uiso 1 1 calc R . . C5 C 0.079(2) 0.2882(7) 0.5464(8) 0.020(3) Uani 1 1 d . . . C6 C -0.050(2) 0.2646(7) 0.4882(9) 0.029(4) Uani 1 1 d . . . S1 S 0.0420(6) 0.2669(2) 0.3964(2) 0.0305(10) Uani 1 1 d . . . S2 S -0.0195(6) 0.28554(19) 0.6374(2) 0.0303(9) Uani 1 1 d . . . C7 C -0.225(3) 0.2424(7) 0.5171(10) 0.032(4) Uani 1 1 d . . . H7A H -0.3265 0.2235 0.4843 0.038 Uiso 1 1 calc R . . C8 C -0.236(2) 0.2507(7) 0.5964(8) 0.026(4) Uani 1 1 d . . . C9 C -0.385(2) 0.2285(7) 0.6461(9) 0.029(4) Uani 1 1 d . . . C10 C -0.512(2) 0.2022(7) 0.6810(9) 0.024(4) Uani 1 1 d . . . C101 C 1.080(3) 0.4854(6) 0.2099(9) 0.034(4) Uani 1 1 d . . . C102 C 1.046(3) 0.5249(7) 0.2805(10) 0.038(5) Uani 1 1 d . . . H10A H 0.9352 0.5115 0.3070 0.046 Uiso 1 1 calc R . . C103 C 1.170(3) 0.5843(9) 0.3138(12) 0.046(5) Uani 1 1 d . . . H10B H 1.1455 0.6100 0.3627 0.055 Uiso 1 1 calc R . . C104 C 1.323(4) 0.6041(9) 0.2751(13) 0.058(6) Uani 1 1 d . . . H10C H 1.4071 0.6448 0.2968 0.069 Uiso 1 1 calc R . . C105 C 1.362(3) 0.5665(9) 0.2041(13) 0.051(5) Uani 1 1 d . . . H10D H 1.4718 0.5812 0.1776 0.061 Uiso 1 1 calc R . . C106 C 1.238(3) 0.5062(8) 0.1717(13) 0.047(5) Uani 1 1 d . . . H10E H 1.2634 0.4801 0.1232 0.056 Uiso 1 1 calc R . . C111 C 1.064(2) 0.3251(8) 0.1350(10) 0.029(4) Uani 1 1 d . . . C112 C 1.198(2) 0.2896(8) 0.1873(10) 0.032(4) Uani 1 1 d . . . H11A H 1.2169 0.3131 0.2382 0.038 Uiso 1 1 calc R . . C113 C 1.306(3) 0.2191(9) 0.1654(12) 0.042(5) Uani 1 1 d . . . H11B H 1.3981 0.1961 0.2008 0.051 Uiso 1 1 calc R . . C114 C 1.275(3) 0.1851(9) 0.0919(13) 0.053(6) Uani 1 1 d . . . H11C H 1.3432 0.1369 0.0769 0.064 Uiso 1 1 calc R . . C115 C 1.144(3) 0.2207(9) 0.0391(11) 0.045(5) Uani 1 1 d . . . H11D H 1.1261 0.1976 -0.0121 0.054 Uiso 1 1 calc R . . C116 C 1.038(2) 0.2900(7) 0.0612(10) 0.030(4) Uani 1 1 d . . . H11E H 0.9480 0.3132 0.0253 0.036 Uiso 1 1 calc R . . C121 C 0.789(2) 0.4457(7) 0.0867(9) 0.024(4) Uani 1 1 d . . . C122 C 0.866(3) 0.5075(8) 0.0359(11) 0.041(5) Uani 1 1 d . . . H12A H 0.9851 0.5316 0.0464 0.050 Uiso 1 1 calc R . . C123 C 0.756(3) 0.5301(8) -0.0293(11) 0.043(5) Uani 1 1 d . . . H12B H 0.8000 0.5717 -0.0639 0.052 Uiso 1 1 calc R . . C124 C 0.582(3) 0.4933(8) -0.0455(11) 0.045(5) Uani 1 1 d . . . H12C H 0.5087 0.5109 -0.0901 0.054 Uiso 1 1 calc R . . C125 C 0.519(3) 0.4342(8) 0.0008(11) 0.039(4) Uani 1 1 d . . . H12D H 0.4032 0.4084 -0.0125 0.047 Uiso 1 1 calc R . . C126 C 0.616(2) 0.4087(8) 0.0674(10) 0.033(4) Uani 1 1 d . . . H12E H 0.5664 0.3665 0.1001 0.039 Uiso 1 1 calc R . . C201 C -0.829(2) 0.0070(7) 0.8723(10) 0.031(4) Uani 1 1 d . . . C202 C -0.879(3) 0.0069(9) 0.9520(11) 0.036(5) Uani 1 1 d . . . H20A H -0.9800 0.0414 0.9671 0.043 Uiso 1 1 calc R . . C203 C -0.789(3) -0.0410(9) 1.0077(11) 0.042(5) Uani 1 1 d . . . H20B H -0.8269 -0.0411 1.0605 0.050 Uiso 1 1 calc R . . C204 C -0.634(3) -0.0918(8) 0.9840(11) 0.039(4) Uani 1 1 d . . . H20C H -0.5673 -0.1257 1.0215 0.047 Uiso 1 1 calc R . . C205 C -0.583(2) -0.0910(7) 0.9085(10) 0.032(4) Uani 1 1 d . . . H20D H -0.4801 -0.1239 0.8930 0.038 Uiso 1 1 calc R . . C206 C -0.681(2) -0.0418(7) 0.8532(10) 0.030(4) Uani 1 1 d . . . H20E H -0.6437 -0.0423 0.8003 0.036 Uiso 1 1 calc R . . C211 C -1.125(2) 0.1325(7) 0.8433(9) 0.021(3) Uani 1 1 d U . . C212 C -1.278(3) 0.0940(8) 0.8752(11) 0.037(4) Uani 1 1 d U . . H21A H -1.2892 0.0347 0.8727 0.045 Uiso 1 1 calc R . . C213 C -1.414(3) 0.1407(8) 0.9107(11) 0.031(4) Uani 1 1 d . . . H21B H -1.5168 0.1138 0.9336 0.038 Uiso 1 1 calc R . . C214 C -1.396(3) 0.2275(9) 0.9123(10) 0.038(5) Uani 1 1 d . . . H21C H -1.4904 0.2607 0.9347 0.046 Uiso 1 1 calc R . . C215 C -1.241(3) 0.2663(8) 0.8810(11) 0.035(4) Uani 1 1 d . . . H21D H -1.2270 0.3255 0.8851 0.042 Uiso 1 1 calc R . . C216 C -1.109(2) 0.2200(8) 0.8445(10) 0.027(4) Uani 1 1 d U . . H21E H -1.0079 0.2470 0.8203 0.033 Uiso 1 1 calc R . . C221 C -1.063(2) -0.0003(6) 0.7333(9) 0.024(3) Uani 1 1 d . . . C222 C -1.137(3) 0.0302(8) 0.6634(11) 0.034(4) Uani 1 1 d . . . H22A H -1.1208 0.0878 0.6506 0.041 Uiso 1 1 calc R . . C223 C -1.238(3) -0.0241(9) 0.6091(11) 0.042(5) Uani 1 1 d . . . H22B H -1.2887 -0.0036 0.5606 0.051 Uiso 1 1 calc R . . C224 C -1.257(3) -0.1085(9) 0.6308(12) 0.047(5) Uani 1 1 d . . . H22C H -1.3208 -0.1459 0.5956 0.057 Uiso 1 1 calc R . . C225 C -1.188(3) -0.1383(8) 0.7001(16) 0.053(6) Uani 1 1 d . . . H22D H -1.2070 -0.1955 0.7135 0.064 Uiso 1 1 calc R . . C226 C -1.087(3) -0.0846(7) 0.7533(11) 0.036(4) Uani 1 1 d . . . H22E H -1.0370 -0.1059 0.8017 0.043 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 0.0250(5) 0.0316(2) 0.0226(4) -0.00037(17) 0.0028(3) -0.0027(2) Au2 0.0241(5) 0.0279(2) 0.0269(4) 0.00279(17) 0.0013(3) -0.0030(2) P1 0.026(3) 0.0279(13) 0.023(2) -0.0015(11) 0.0004(17) -0.0019(13) P2 0.021(3) 0.0227(13) 0.028(2) 0.0032(10) -0.0011(18) -0.0019(12) C1 0.040(14) 0.049(8) 0.019(10) 0.002(6) -0.006(8) 0.009(8) C2 0.037(13) 0.036(6) 0.024(10) 0.005(5) -0.011(8) 0.003(6) C3 0.013(11) 0.026(5) 0.047(11) 0.008(5) -0.005(7) 0.004(5) C4 0.018(11) 0.030(6) 0.030(9) 0.004(4) -0.003(7) -0.005(5) C5 0.010(10) 0.032(5) 0.018(8) -0.004(4) -0.005(6) -0.003(5) C6 0.030(13) 0.028(6) 0.029(9) -0.001(4) 0.013(8) -0.003(5) S1 0.024(3) 0.0445(17) 0.023(2) -0.0031(12) -0.0010(18) -0.0051(14) S2 0.028(3) 0.0409(16) 0.023(2) 0.0017(11) -0.0003(18) -0.0037(14) C7 0.030(13) 0.035(6) 0.030(10) 0.001(5) 0.002(8) 0.002(6) C8 0.034(12) 0.033(6) 0.009(8) 0.005(4) -0.009(7) 0.004(5) C9 0.025(12) 0.035(6) 0.026(9) 0.003(5) -0.005(8) -0.002(6) C10 0.013(11) 0.029(6) 0.030(10) 0.007(5) 0.001(7) -0.005(5) C101 0.049(14) 0.021(5) 0.032(9) 0.001(4) -0.017(8) -0.007(6) C102 0.056(14) 0.027(6) 0.030(10) 0.007(5) -0.010(8) -0.001(6) C103 0.053(16) 0.041(7) 0.042(13) -0.004(6) -0.017(11) 0.009(8) C104 0.075(19) 0.037(8) 0.058(15) 0.005(7) -0.033(12) -0.006(8) C105 0.042(15) 0.043(7) 0.067(15) 0.016(7) -0.011(10) -0.015(8) C106 0.039(14) 0.029(6) 0.072(14) 0.008(6) -0.009(10) -0.011(6) C111 0.019(11) 0.027(6) 0.042(10) 0.007(5) -0.009(7) 0.004(5) C112 0.025(13) 0.038(6) 0.032(11) -0.006(5) -0.002(8) 0.006(6) C113 0.032(14) 0.052(8) 0.042(13) -0.004(6) -0.006(9) 0.019(7) C114 0.055(16) 0.035(7) 0.071(15) -0.012(7) 0.013(11) 0.015(7) C115 0.045(15) 0.044(7) 0.045(13) -0.017(6) -0.006(10) 0.002(7) C116 0.016(11) 0.035(6) 0.038(11) -0.007(5) -0.004(7) 0.009(5) C121 0.019(11) 0.035(6) 0.019(9) 0.000(4) 0.001(7) 0.004(5) C122 0.060(16) 0.029(6) 0.035(12) 0.003(5) 0.005(10) -0.008(7) C123 0.067(17) 0.035(6) 0.028(11) 0.004(5) -0.005(10) 0.000(7) C124 0.064(17) 0.031(6) 0.038(12) -0.004(5) -0.018(10) -0.006(7) C125 0.039(13) 0.042(7) 0.035(12) -0.001(5) -0.007(8) 0.011(7) C126 0.022(13) 0.046(7) 0.030(10) -0.001(5) -0.013(8) -0.002(6) C201 0.024(11) 0.023(5) 0.045(11) -0.002(5) -0.011(8) -0.010(5) C202 0.027(13) 0.045(7) 0.035(12) 0.005(6) -0.002(9) -0.002(6) C203 0.054(16) 0.055(8) 0.015(11) 0.009(6) -0.004(9) 0.005(8) C204 0.026(13) 0.037(7) 0.053(13) 0.011(6) -0.010(9) 0.000(6) C205 0.015(11) 0.032(6) 0.047(12) 0.005(5) -0.004(8) 0.004(5) C206 0.033(12) 0.030(6) 0.029(9) -0.001(5) 0.007(8) -0.003(5) C211 0.002(10) 0.033(6) 0.029(9) -0.002(4) 0.003(7) 0.002(4) C212 0.031(13) 0.041(7) 0.040(11) -0.002(5) -0.006(8) 0.004(6) C213 0.008(12) 0.046(8) 0.040(12) -0.002(5) -0.005(8) 0.001(5) C214 0.039(14) 0.051(8) 0.025(11) -0.010(6) -0.008(8) 0.020(7) C215 0.028(13) 0.032(6) 0.046(12) -0.002(5) 0.000(9) 0.006(6) C216 0.010(11) 0.047(7) 0.024(10) -0.002(5) -0.002(7) 0.008(6) C221 0.012(9) 0.016(5) 0.044(10) 0.001(4) 0.000(7) -0.005(4) C222 0.025(13) 0.042(7) 0.035(11) 0.003(5) -0.017(8) -0.002(6) C223 0.040(15) 0.057(9) 0.029(12) -0.003(6) -0.016(9) -0.004(7) C224 0.040(15) 0.040(7) 0.061(14) -0.017(7) -0.011(10) -0.003(7) C225 0.051(18) 0.030(7) 0.076(17) 0.001(6) -0.025(13) -0.010(6) C226 0.031(13) 0.025(6) 0.050(12) 0.004(5) -0.011(8) -0.011(5) _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 C1 1.979(19) . . Au1 P1 2.271(4) . . Au2 C10 1.992(14) . . Au2 P2 2.279(4) . . P1 C111 1.799(15) . ? P1 C101 1.809(14) . ? P1 C121 1.832(15) . ? P2 C221 1.791(14) . ? P2 C201 1.801(15) . ? P2 C211 1.832(14) . ? C1 C2 1.23(3) . . C2 C3 1.42(2) . . C3 C4 1.36(2) . ? C3 S1 1.763(17) . . C4 C5 1.42(2) . ? C5 C6 1.38(2) . ? C5 S2 1.729(14) . . C6 C7 1.41(2) . ? C6 S1 1.721(15) . . S2 C8 1.768(17) . . C7 C8 1.36(2) . ? C8 C9 1.43(2) . ? C9 C10 1.18(2) . ? C101 C106 1.37(3) . ? C101 C102 1.39(2) . ? C102 C103 1.40(2) . ? C103 C104 1.34(3) . ? C104 C105 1.39(3) . ? C105 C106 1.41(2) . ? C111 C116 1.38(2) . ? C111 C112 1.40(2) . ? C112 C113 1.42(2) . ? C113 C114 1.38(3) . ? C114 C115 1.40(3) . ? C115 C116 1.40(2) . ? C121 C126 1.40(2) . ? C121 C122 1.43(2) . ? C122 C123 1.39(3) . ? C123 C124 1.40(3) . ? C124 C125 1.32(2) . ? C125 C126 1.37(2) . ? C201 C206 1.36(2) . ? C201 C202 1.42(3) . ? C202 C203 1.36(2) . ? C203 C204 1.45(3) . ? C204 C205 1.35(3) . ? C205 C206 1.40(2) . ? C211 C212 1.39(2) . ? C211 C216 1.398(16) . ? C212 C213 1.38(2) . ? C213 C214 1.387(18) . ? C214 C215 1.40(3) . ? C215 C216 1.37(2) . ? C221 C222 1.37(2) . ? C221 C226 1.398(15) . ? C222 C223 1.44(2) . ? C223 C224 1.40(2) . ? C224 C225 1.35(3) . ? C225 C226 1.42(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 C1 Au1 P1 176.4(5) . . . C10 Au2 P2 174.7(4) . . . C111 P1 C101 104.5(8) . . ? C111 P1 C121 103.7(7) . . ? C101 P1 C121 109.6(6) . . ? C111 P1 Au1 114.5(5) . . ? C101 P1 Au1 114.1(6) . . ? C121 P1 Au1 109.8(5) . . ? C221 P2 C201 105.3(6) . . ? C221 P2 C211 104.7(7) . . ? C201 P2 C211 108.2(7) . . ? C221 P2 Au2 112.9(5) . . ? C201 P2 Au2 108.7(6) . . ? C211 P2 Au2 116.4(4) . . ? C2 C1 Au1 173.1(13) . . . C1 C2 C3 176.2(19) . . . C4 C3 C2 128.4(16) . . ? C4 C3 S1 113.1(13) . . ? C2 C3 S1 118.4(13) . . ? C3 C4 C5 111.1(14) . . ? C6 C5 C4 113.5(13) . . ? C6 C5 S2 110.6(11) . . ? C4 C5 S2 135.9(12) . . ? C5 C6 C7 113.5(14) . . ? C5 C6 S1 112.2(12) . . ? C7 C6 S1 134.3(14) . . ? C6 S1 C3 89.9(8) . . . C5 S2 C8 92.1(7) . . . C8 C7 C6 113.8(16) . . ? C7 C8 C9 129.2(15) . . ? C7 C8 S2 110.0(13) . . ? C9 C8 S2 120.5(11) . . ? C10 C9 C8 172.0(16) . . . C9 C10 Au2 174.3(12) . . . C106 C101 C102 118.8(15) . . ? C106 C101 P1 122.6(13) . . ? C102 C101 P1 118.6(14) . . ? C101 C102 C103 121.6(18) . . ? C104 C103 C102 118.7(19) . . ? C103 C104 C105 121.6(19) . . ? C104 C105 C106 119(2) . . ? C101 C106 C105 120.2(19) . . ? C116 C111 C112 118.7(13) . . ? C116 C111 P1 124.2(12) . . ? C112 C111 P1 116.7(12) . . ? C111 C112 C113 121.2(16) . . ? C114 C113 C112 118.5(17) . . ? C113 C114 C115 120.7(14) . . ? C116 C115 C114 120.3(16) . . ? C111 C116 C115 120.6(15) . . ? C126 C121 C122 120.3(15) . . ? C126 C121 P1 117.6(10) . . ? C122 C121 P1 122.0(13) . . ? C123 C122 C121 116.2(18) . . ? C122 C123 C124 121.8(16) . . ? C125 C124 C123 120.2(18) . . ? C124 C125 C126 122.4(19) . . ? C125 C126 C121 119.0(15) . . ? C206 C201 C202 117.2(14) . . ? C206 C201 P2 119.2(13) . . ? C202 C201 P2 123.5(12) . . ? C203 C202 C201 122.3(17) . . ? C202 C203 C204 118.1(18) . . ? C205 C204 C203 119.9(15) . . ? C204 C205 C206 120.1(15) . . ? C201 C206 C205 122.4(16) . . ? C212 C211 C216 119.9(13) . . ? C212 C211 P2 121.7(9) . . ? C216 C211 P2 118.4(11) . . ? C213 C212 C211 121.2(12) . . ? C212 C213 C214 118.5(17) . . ? C213 C214 C215 120.4(15) . . ? C216 C215 C214 120.7(13) . . ? C215 C216 C211 119.2(15) . . ? C222 C221 C226 120.1(13) . . ? C222 C221 P2 118.1(9) . . ? C226 C221 P2 121.8(12) . . ? C221 C222 C223 120.9(13) . . ? C224 C223 C222 117.2(16) . . ? C225 C224 C223 122.1(15) . . ? C224 C225 C226 120.4(14) . . ? C221 C226 C225 119.2(16) . . ? _diffrn_measured_fraction_theta_max 0.679 _diffrn_reflns_theta_full 25.49 _diffrn_measured_fraction_theta_full 0.679 _refine_diff_density_max 1.302 _refine_diff_density_min -0.956 _refine_diff_density_rms 0.139 ####END data_pr0053 _database_code_depnum_ccdc_archive 'CCDC 252934' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Compound 3b ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H32 Au2 P2 S3' _chemical_formula_weight 1160.79 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' Au Au -2.0133 8.8022 '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' _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 8.9500(2) _cell_length_b 12.8200(2) _cell_length_c 18.6550(4) _cell_angle_alpha 73.7600(10) _cell_angle_beta 84.7260(10) _cell_angle_gamma 85.1980(12) _cell_volume 2042.58(7) _cell_formula_units_Z 2 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 49224 _cell_measurement_theta_min 1.14 _cell_measurement_theta_max 27.50 _exptl_crystal_description Plate _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.887 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1112 _exptl_absorpt_coefficient_mu 7.440 _exptl_absorpt_correction_type SORTAV _exptl_absorpt_correction_T_min 0.4016 _exptl_absorpt_correction_T_max 0.8654 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49223 _diffrn_reflns_av_R_equivalents 0.0966 _diffrn_reflns_av_sigmaI/netI 0.0555 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 27.50 _reflns_number_total 9354 _reflns_number_gt 7316 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; "Collect" data collection software, Nonius B.V., 1998. ; _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; "Collect" data collection software, Nonius B.V., 1998. ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1991)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0846P)^2^+0.6400P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9354 _refine_ls_number_parameters 496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0460 _refine_ls_wR_factor_ref 0.1327 _refine_ls_wR_factor_gt 0.1168 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _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 0.27403(3) -0.26369(2) -0.030006(13) 0.03687(9) Uani 1 1 d . . . Au2 Au -1.10917(3) -0.687549(18) 0.488092(13) 0.03796(10) Uani 1 1 d . . . C1 C 0.1319(7) -0.3557(5) 0.0470(3) 0.0360(13) Uani 1 1 d . . . C2 C 0.0250(7) -0.4023(5) 0.0816(3) 0.0367(13) Uani 1 1 d . . . C3 C -0.1143(7) -0.4453(5) 0.1117(3) 0.0326(12) Uani 1 1 d . . . C4 C -0.2233(6) -0.4684(5) 0.0724(3) 0.0332(12) Uani 1 1 d . . . H4A H -0.2094 -0.4672 0.0210 0.040 Uiso 1 1 calc R . . S1 S -0.17862(17) -0.45886(14) 0.20572(8) 0.0381(3) Uani 1 1 d . . . C5 C -0.3586(7) -0.4942(4) 0.1169(3) 0.0321(12) Uani 1 1 d . . . C6 C -0.3537(7) -0.4942(5) 0.1909(3) 0.0316(12) Uani 1 1 d . . . S2 S -0.53254(18) -0.52461(14) 0.09699(9) 0.0390(4) Uani 1 1 d . . . C7 C -0.4915(7) -0.5182(5) 0.2330(3) 0.0329(12) Uani 1 1 d . . . C8 C -0.6023(7) -0.5347(5) 0.1885(3) 0.0359(13) Uani 1 1 d . . . C9 C -0.7405(7) -0.5614(5) 0.2285(3) 0.0366(13) Uani 1 1 d . . . H9A H -0.8261 -0.5750 0.2067 0.044 Uiso 1 1 calc R . . S3 S -0.56286(18) -0.53504(14) 0.32380(9) 0.0401(4) Uani 1 1 d . . . C10 C -0.7387(7) -0.5657(5) 0.3023(4) 0.0367(14) Uani 1 1 d . . . C11 C -0.8593(8) -0.5927(5) 0.3594(4) 0.0403(15) Uani 1 1 d . . . C12 C -0.9588(7) -0.6179(5) 0.4062(4) 0.0409(15) Uani 1 1 d . . . P1 P 0.40435(19) -0.14711(13) -0.12531(9) 0.0357(3) Uani 1 1 d . . . P2 P -1.26250(18) -0.78203(13) 0.58373(9) 0.0335(3) Uani 1 1 d . . . C101 C 0.3980(8) -0.0106(5) -0.1134(4) 0.0452(16) Uani 1 1 d . . . C102 C 0.5204(11) 0.0530(6) -0.1344(5) 0.066(2) Uani 1 1 d . . . H10A H 0.6122 0.0236 -0.1527 0.079 Uiso 1 1 calc R . . C103 C 0.5111(15) 0.1588(7) -0.1293(5) 0.082(3) Uani 1 1 d . . . H10B H 0.5952 0.2025 -0.1443 0.099 Uiso 1 1 calc R . . C104 C 0.3786(13) 0.1994(7) -0.1024(5) 0.072(3) Uani 1 1 d . . . H10C H 0.3709 0.2724 -0.0993 0.086 Uiso 1 1 calc R . . C105 C 0.2565(14) 0.1373(9) -0.0796(7) 0.101(4) Uani 1 1 d . . . H10D H 0.1655 0.1670 -0.0607 0.121 Uiso 1 1 calc R . . C106 C 0.2670(10) 0.0318(8) -0.0844(6) 0.079(3) Uani 1 1 d . . . H10E H 0.1835 -0.0122 -0.0676 0.094 Uiso 1 1 calc R . . C111 C 0.6027(7) -0.1835(5) -0.1432(3) 0.0352(13) Uani 1 1 d . . . C112 C 0.6724(7) -0.1660(5) -0.2141(4) 0.0413(15) Uani 1 1 d . . . H11A H 0.6148 -0.1379 -0.2564 0.050 Uiso 1 1 calc R . . C113 C 0.8255(8) -0.1889(6) -0.2245(4) 0.0497(17) Uani 1 1 d . . . H11B H 0.8732 -0.1763 -0.2735 0.060 Uiso 1 1 calc R . . C114 C 0.9087(8) -0.2310(6) -0.1618(5) 0.060(2) Uani 1 1 d . . . H11C H 1.0138 -0.2472 -0.1680 0.072 Uiso 1 1 calc R . . C115 C 0.8396(9) -0.2485(7) -0.0921(5) 0.068(2) Uani 1 1 d . . . H11D H 0.8971 -0.2755 -0.0497 0.082 Uiso 1 1 calc R . . C116 C 0.6870(8) -0.2276(6) -0.0822(4) 0.0564(19) Uani 1 1 d . . . H11E H 0.6392 -0.2437 -0.0330 0.068 Uiso 1 1 calc R . . C121 C 0.3212(7) -0.1300(5) -0.2145(3) 0.0370(13) Uani 1 1 d . . . C122 C 0.3056(7) -0.2235(5) -0.2356(4) 0.0443(16) Uani 1 1 d . . . H12A H 0.3384 -0.2923 -0.2044 0.053 Uiso 1 1 calc R . . C123 C 0.2414(8) -0.2178(6) -0.3029(4) 0.0534(18) Uani 1 1 d . . . H12B H 0.2312 -0.2816 -0.3180 0.064 Uiso 1 1 calc R . . C124 C 0.1937(9) -0.1160(8) -0.3463(5) 0.062(2) Uani 1 1 d . . . H12C H 0.1515 -0.1099 -0.3923 0.075 Uiso 1 1 calc R . . C125 C 0.2064(8) -0.0243(6) -0.3242(4) 0.0519(18) Uani 1 1 d . . . H12D H 0.1685 0.0442 -0.3536 0.062 Uiso 1 1 calc R . . C126 C 0.2735(8) -0.0305(6) -0.2595(4) 0.0482(16) Uani 1 1 d . . . H12E H 0.2869 0.0341 -0.2460 0.058 Uiso 1 1 calc R . . C201 C -1.1863(7) -0.7979(5) 0.6734(4) 0.0368(13) Uani 1 1 d . . . C202 C -1.1599(8) -0.7048(6) 0.6914(4) 0.0505(17) Uani 1 1 d . . . H20A H -1.1769 -0.6356 0.6567 0.061 Uiso 1 1 calc R . . C203 C -1.1082(10) -0.7127(7) 0.7607(5) 0.068(2) Uani 1 1 d . . . H20B H -1.0942 -0.6482 0.7742 0.082 Uiso 1 1 calc R . . C204 C -1.0773(10) -0.8107(8) 0.8092(5) 0.068(2) Uani 1 1 d . . . H20C H -1.0419 -0.8144 0.8564 0.081 Uiso 1 1 calc R . . C205 C -1.0966(10) -0.9038(7) 0.7911(5) 0.064(2) Uani 1 1 d . . . H20D H -1.0719 -0.9723 0.8250 0.076 Uiso 1 1 calc R . . C206 C -1.1520(9) -0.8994(6) 0.7233(4) 0.0513(18) Uani 1 1 d . . . H20E H -1.1666 -0.9646 0.7108 0.062 Uiso 1 1 calc R . . C211 C -1.4517(7) -0.7242(5) 0.5936(3) 0.0357(13) Uani 1 1 d . . . C212 C -1.5362(8) -0.7497(6) 0.6619(4) 0.0481(17) Uani 1 1 d . . . H21A H -1.4925 -0.7962 0.7049 0.058 Uiso 1 1 calc R . . C213 C -1.6827(8) -0.7085(6) 0.6679(4) 0.0524(18) Uani 1 1 d . . . H21B H -1.7403 -0.7277 0.7146 0.063 Uiso 1 1 calc R . . C214 C -1.7459(9) -0.6386(8) 0.6052(6) 0.069(2) Uani 1 1 d . . . H21C H -1.8476 -0.6114 0.6087 0.083 Uiso 1 1 calc R . . C215 C -1.6617(9) -0.6091(7) 0.5388(5) 0.066(2) Uani 1 1 d . . . H21D H -1.7029 -0.5583 0.4968 0.079 Uiso 1 1 calc R . . C216 C -1.5163(8) -0.6533(6) 0.5326(4) 0.0516(18) Uani 1 1 d . . . H21E H -1.4599 -0.6345 0.4856 0.062 Uiso 1 1 calc R . . C221 C -1.2837(7) -0.9204(5) 0.5788(3) 0.0349(13) Uani 1 1 d . . . C222 C -1.4210(8) -0.9639(6) 0.5878(4) 0.0520(18) Uani 1 1 d . . . H22A H -1.5096 -0.9222 0.5973 0.062 Uiso 1 1 calc R . . C223 C -1.4300(10) -1.0720(6) 0.5827(5) 0.060(2) Uani 1 1 d . . . H22B H -1.5252 -1.1021 0.5882 0.072 Uiso 1 1 calc R . . C224 C -1.3041(10) -1.1318(6) 0.5702(4) 0.057(2) Uani 1 1 d . . . H22C H -1.3108 -1.2040 0.5672 0.068 Uiso 1 1 calc R . . C225 C -1.1683(10) -1.0889(6) 0.5619(5) 0.060(2) Uani 1 1 d . . . H22D H -1.0799 -1.1316 0.5536 0.071 Uiso 1 1 calc R . . C226 C -1.1570(9) -0.9830(6) 0.5654(5) 0.060(2) Uani 1 1 d . . . H22E H -1.0611 -0.9535 0.5584 0.072 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 0.03309(14) 0.04563(16) 0.03014(15) -0.00811(11) 0.00221(10) -0.00522(11) Au2 0.03754(15) 0.03607(15) 0.03526(15) -0.00571(11) 0.01055(11) -0.00229(10) C1 0.033(3) 0.045(3) 0.030(3) -0.010(3) 0.004(3) -0.006(3) C2 0.042(3) 0.039(3) 0.030(3) -0.012(3) -0.006(3) 0.001(3) C3 0.037(3) 0.031(3) 0.028(3) -0.007(2) 0.000(2) -0.002(2) C4 0.037(3) 0.035(3) 0.026(3) -0.008(2) 0.003(2) -0.003(2) S1 0.0333(8) 0.0567(10) 0.0249(7) -0.0113(7) 0.0022(6) -0.0105(7) C5 0.038(3) 0.033(3) 0.025(3) -0.008(2) 0.005(2) -0.008(2) C6 0.034(3) 0.034(3) 0.027(3) -0.007(2) -0.003(2) -0.005(2) S2 0.0384(8) 0.0536(9) 0.0273(8) -0.0132(7) 0.0008(6) -0.0113(7) C7 0.035(3) 0.036(3) 0.026(3) -0.006(2) 0.003(2) -0.008(2) C8 0.036(3) 0.040(3) 0.030(3) -0.006(3) 0.002(2) -0.006(3) C9 0.036(3) 0.037(3) 0.035(3) -0.007(3) 0.001(3) -0.008(3) S3 0.0402(8) 0.0529(9) 0.0267(8) -0.0109(7) 0.0060(6) -0.0096(7) C10 0.038(3) 0.028(3) 0.039(4) -0.003(3) 0.006(3) -0.003(2) C11 0.044(4) 0.034(3) 0.040(4) -0.007(3) -0.002(3) 0.001(3) C12 0.035(3) 0.039(3) 0.041(4) -0.002(3) 0.013(3) -0.006(3) P1 0.0379(8) 0.0380(8) 0.0305(8) -0.0081(7) -0.0015(7) -0.0043(7) P2 0.0361(8) 0.0324(8) 0.0296(8) -0.0068(6) 0.0046(6) -0.0016(6) C101 0.056(4) 0.040(4) 0.038(4) -0.009(3) -0.012(3) 0.007(3) C102 0.089(6) 0.046(4) 0.063(5) -0.016(4) 0.010(5) -0.021(4) C103 0.148(10) 0.047(5) 0.056(5) -0.019(4) 0.004(6) -0.027(6) C104 0.116(8) 0.043(4) 0.060(5) -0.019(4) -0.026(5) 0.007(5) C105 0.103(8) 0.084(7) 0.142(11) -0.077(8) -0.052(8) 0.046(7) C106 0.057(5) 0.085(6) 0.118(9) -0.066(6) -0.026(5) 0.012(5) C111 0.040(3) 0.029(3) 0.036(3) -0.006(2) -0.007(3) -0.004(2) C112 0.036(3) 0.043(4) 0.041(4) -0.005(3) -0.003(3) -0.003(3) C113 0.048(4) 0.051(4) 0.046(4) -0.010(3) 0.012(3) -0.007(3) C114 0.036(4) 0.061(5) 0.076(6) -0.007(4) -0.010(4) -0.005(3) C115 0.044(4) 0.094(6) 0.051(5) 0.012(4) -0.015(4) -0.012(4) C116 0.052(4) 0.068(5) 0.041(4) 0.004(3) -0.012(3) -0.013(4) C121 0.032(3) 0.043(3) 0.033(3) -0.006(3) -0.002(3) -0.003(3) C122 0.053(4) 0.043(4) 0.039(4) -0.013(3) -0.006(3) -0.003(3) C123 0.051(4) 0.055(4) 0.057(5) -0.017(4) -0.010(4) -0.004(4) C124 0.052(4) 0.091(6) 0.047(5) -0.025(4) -0.019(4) 0.009(4) C125 0.047(4) 0.057(4) 0.047(4) -0.009(3) -0.013(3) 0.015(3) C126 0.049(4) 0.048(4) 0.043(4) -0.008(3) -0.005(3) 0.004(3) C201 0.037(3) 0.039(3) 0.036(3) -0.014(3) 0.006(3) -0.008(3) C202 0.054(4) 0.040(4) 0.061(5) -0.018(3) -0.009(4) -0.003(3) C203 0.070(6) 0.072(6) 0.080(6) -0.044(5) -0.030(5) 0.000(4) C204 0.070(5) 0.078(6) 0.069(6) -0.040(5) -0.032(5) 0.012(5) C205 0.077(6) 0.062(5) 0.052(5) -0.014(4) -0.020(4) 0.008(4) C206 0.066(5) 0.044(4) 0.046(4) -0.015(3) -0.014(4) 0.000(3) C211 0.041(3) 0.032(3) 0.032(3) -0.008(2) 0.004(3) 0.003(3) C212 0.055(4) 0.051(4) 0.035(4) -0.012(3) 0.009(3) 0.003(3) C213 0.050(4) 0.049(4) 0.055(5) -0.016(3) 0.013(4) 0.001(3) C214 0.042(4) 0.076(6) 0.088(7) -0.028(5) 0.010(4) 0.012(4) C215 0.052(4) 0.089(6) 0.048(5) -0.005(4) -0.007(4) 0.007(4) C216 0.046(4) 0.066(5) 0.035(4) -0.004(3) -0.001(3) 0.008(3) C221 0.047(4) 0.032(3) 0.024(3) -0.008(2) 0.000(3) -0.001(3) C222 0.050(4) 0.051(4) 0.057(5) -0.020(4) 0.007(3) -0.006(3) C223 0.070(5) 0.058(5) 0.056(5) -0.020(4) 0.002(4) -0.022(4) C224 0.083(6) 0.036(4) 0.053(5) -0.014(3) -0.011(4) 0.003(4) C225 0.060(5) 0.051(4) 0.071(6) -0.026(4) -0.012(4) 0.020(4) C226 0.058(5) 0.055(5) 0.075(6) -0.033(4) -0.013(4) 0.014(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 Au1 C1 2.010(6) . ? Au1 P1 2.2758(16) . ? Au2 C12 2.000(6) . ? Au2 P2 2.2700(16) . ? C1 C2 1.206(9) . ? C2 C3 1.409(8) . ? C3 C4 1.371(8) . ? C3 S1 1.760(6) . ? C4 C5 1.412(8) . ? S1 C6 1.733(6) . ? C5 C6 1.386(8) . ? C5 S2 1.733(6) . ? C6 C7 1.408(8) . ? S2 C8 1.737(6) . ? C7 C8 1.415(8) . ? C7 S3 1.716(6) . ? C8 C9 1.401(8) . ? C9 C10 1.364(9) . ? S3 C10 1.761(6) . ? C10 C11 1.436(9) . ? C11 C12 1.187(9) . ? P1 C111 1.822(6) . ? P1 C101 1.821(7) . ? P1 C121 1.834(6) . ? P2 C211 1.805(6) . ? P2 C201 1.817(7) . ? P2 C221 1.828(6) . ? C101 C106 1.379(11) . ? C101 C102 1.382(11) . ? C102 C103 1.381(11) . ? C103 C104 1.365(14) . ? C104 C105 1.371(15) . ? C105 C106 1.376(13) . ? C111 C112 1.376(9) . ? C111 C116 1.383(9) . ? C112 C113 1.384(9) . ? C113 C114 1.399(11) . ? C114 C115 1.354(11) . ? C115 C116 1.375(11) . ? C121 C126 1.375(9) . ? C121 C122 1.384(8) . ? C122 C123 1.409(9) . ? C123 C124 1.386(12) . ? C124 C125 1.367(11) . ? C125 C126 1.376(10) . ? C201 C202 1.370(9) . ? C201 C206 1.401(10) . ? C202 C203 1.388(11) . ? C203 C204 1.351(13) . ? C204 C205 1.356(12) . ? C205 C206 1.384(10) . ? C211 C216 1.382(9) . ? C211 C212 1.390(9) . ? C212 C213 1.379(10) . ? C213 C214 1.394(12) . ? C214 C215 1.363(11) . ? C215 C216 1.383(10) . ? C221 C222 1.369(9) . ? C221 C226 1.379(9) . ? C222 C223 1.425(10) . ? C223 C224 1.348(11) . ? C224 C225 1.354(12) . ? C225 C226 1.390(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 P1 171.65(18) . . ? C12 Au2 P2 174.01(19) . . ? C2 C1 Au1 165.9(6) . . ? C1 C2 C3 170.1(6) . . ? C4 C3 C2 126.3(5) . . ? C4 C3 S1 111.2(4) . . ? C2 C3 S1 122.0(4) . . ? C3 C4 C5 112.3(5) . . ? C6 S1 C3 91.8(3) . . ? C6 C5 C4 114.6(5) . . ? C6 C5 S2 112.8(4) . . ? C4 C5 S2 132.6(4) . . ? C5 C6 C7 112.8(5) . . ? C5 C6 S1 110.1(4) . . ? C7 C6 S1 137.0(5) . . ? C5 S2 C8 90.6(3) . . ? C6 C7 C8 111.6(5) . . ? C6 C7 S3 137.9(5) . . ? C8 C7 S3 110.5(4) . . ? C9 C8 C7 113.6(5) . . ? C9 C8 S2 134.2(5) . . ? C7 C8 S2 112.2(4) . . ? C10 C9 C8 112.6(6) . . ? C7 S3 C10 91.5(3) . . ? C9 C10 C11 127.3(6) . . ? C9 C10 S3 111.8(5) . . ? C11 C10 S3 120.8(5) . . ? C12 C11 C10 178.1(7) . . ? C11 C12 Au2 169.6(6) . . ? C111 P1 C101 105.4(3) . . ? C111 P1 C121 104.9(3) . . ? C101 P1 C121 104.9(3) . . ? C111 P1 Au1 117.4(2) . . ? C101 P1 Au1 112.3(2) . . ? C121 P1 Au1 110.8(2) . . ? C211 P2 C201 104.8(3) . . ? C211 P2 C221 105.3(3) . . ? C201 P2 C221 105.3(3) . . ? C211 P2 Au2 116.8(2) . . ? C201 P2 Au2 111.1(2) . . ? C221 P2 Au2 112.6(2) . . ? C106 C101 C102 119.0(7) . . ? C106 C101 P1 119.5(6) . . ? C102 C101 P1 121.6(6) . . ? C103 C102 C101 121.0(9) . . ? C104 C103 C102 118.7(10) . . ? C103 C104 C105 121.5(8) . . ? C104 C105 C106 119.4(10) . . ? C105 C106 C101 120.4(10) . . ? C112 C111 C116 119.0(6) . . ? C112 C111 P1 123.1(5) . . ? C116 C111 P1 117.9(5) . . ? C111 C112 C113 120.8(6) . . ? C112 C113 C114 119.0(7) . . ? C115 C114 C113 120.1(7) . . ? C114 C115 C116 120.6(7) . . ? C115 C116 C111 120.5(7) . . ? C126 C121 C122 119.7(6) . . ? C126 C121 P1 123.4(5) . . ? C122 C121 P1 116.9(5) . . ? C121 C122 C123 120.6(6) . . ? C124 C123 C122 117.8(7) . . ? C125 C124 C123 121.2(7) . . ? C124 C125 C126 120.5(7) . . ? C125 C126 C121 120.1(7) . . ? C202 C201 C206 119.5(6) . . ? C202 C201 P2 117.2(5) . . ? C206 C201 P2 123.3(5) . . ? C201 C202 C203 119.3(7) . . ? C204 C203 C202 121.1(7) . . ? C203 C204 C205 120.4(8) . . ? C204 C205 C206 120.3(8) . . ? C205 C206 C201 119.3(7) . . ? C216 C211 C212 118.3(6) . . ? C216 C211 P2 120.3(5) . . ? C212 C211 P2 121.4(5) . . ? C213 C212 C211 120.8(7) . . ? C212 C213 C214 119.6(7) . . ? C215 C214 C213 119.9(7) . . ? C214 C215 C216 120.1(7) . . ? C211 C216 C215 121.1(7) . . ? C222 C221 C226 118.9(6) . . ? C222 C221 P2 122.3(5) . . ? C226 C221 P2 118.8(5) . . ? C221 C222 C223 119.5(7) . . ? C224 C223 C222 120.3(8) . . ? C223 C224 C225 120.0(7) . . ? C224 C225 C226 120.6(7) . . ? C221 C226 C225 120.5(8) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.713 _refine_diff_density_min -3.307 _refine_diff_density_rms 0.297