Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email ezequiel@uvigo.es _publ_contact_author_name 'Dr. Ezequiel M. Vazquez-Lopez' _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_address ; Departamento de Quimica Inorganica Facultade de Ciencias-Quimica Universidade de Vigo 36200 Vigo Galicia, Spain ; _publ_contact_author_fax '0034 86 812382' _publ_contact_author_phone '0034 86 812319' #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Au-O interactions and others in triphenyl phosphinegold(I) sulfanylpropenoates with diverse structures ; loop_ _publ_author_name _publ_author_address E.Barreiro ; Departamento de Quimica Inorganica Facultade de Farmacia Universidade de Santiago de Compostela 15782, Santiago de Compostela, Galicia Spain ; J.S.Casas ; Departamento de Quimica Inorganica Facultade de Farmacia Universidade de Santiago de Compostela 15782, Santiago de Compostela, Galicia Spain ; M.D.Couce ; Departamento de Quimica Inorganica Facultade de Ciencias-Quimica Universidade de Vigo 36200-Vigo, Galicia Spain ; A.Sanchez ; Departamento de Quimica Inorganica Facultade de Farmacia Universidade de Santiago de Compostela 15782, Santiago de Compostela, Galicia Spain ; J.Sordo ; Departamento de Quimica Inorganica Facultade de Farmacia Universidade de Santiago de Compostela 15782, Santiago de Compostela, Galicia Spain ; J.M.Varela ; Departamento de Quimica Inorganica Facultade de Farmacia Universidade de Santiago de Compostela 15782, Santiago de Compostela, Galicia Spain ; ; E.M.Vazquez-Lopez ; ; Departamento de Quimica Inorganica Facultade de Ciencias-Quimica Universidade de Vigo 36200-Vigo, Galicia Spain ; #============================================================================== data_(Htspa)2.acetone _database_code_CSD 212119 _chemical_name_common "bis(3-(2-thienyl)-propenoic)-2,2'-disulfide acetone solvate" _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis{3-(2-thienyl)-propenoic}-2,2'-disulfide acetone solvate ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H16 O5 S4' _chemical_formula_weight 428.54 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 7.3669(7) _cell_length_b 17.7955(17) _cell_length_c 14.8798(15) _cell_angle_alpha 90.00 _cell_angle_beta 96.630(2) _cell_angle_gamma 90.00 _cell_volume 1937.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max .24 _exptl_crystal_size_mid .14 _exptl_crystal_size_min .12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.469 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 0.515 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.811569 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10907 _diffrn_reflns_av_R_equivalents 0.0576 _diffrn_reflns_av_sigmaI/netI 0.1417 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 28.05 _reflns_number_total 4453 _reflns_number_gt 1617 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. SQUEEZE program was used to correct the reflection data of the diffuse scattering due to a disorderd acetone molecule. ; _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^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4453 _refine_ls_number_parameters 205 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1732 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1459 _refine_ls_wR_factor_gt 0.1228 _refine_ls_goodness_of_fit_ref 0.775 _refine_ls_restrained_S_all 0.775 _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 S11 S 0.61757(15) 0.00082(6) 0.71796(7) 0.0594(3) Uani 1 1 d . . . S12 S 0.4440(2) 0.10082(7) 0.86446(9) 0.0932(5) Uani 1 1 d . . . O11 O 0.4706(4) -0.19970(16) 0.7946(2) 0.0703(9) Uani 1 1 d . . . H11 H 0.484(7) -0.240(2) 0.780(3) 0.105 Uiso 1 1 d . . . O12 O 0.5801(4) -0.16112(15) 0.66955(19) 0.0713(9) Uani 1 1 d . . . C11 C 0.5250(6) -0.1469(2) 0.7415(3) 0.0529(11) Uani 1 1 d . . . C12 C 0.5097(5) -0.0707(2) 0.7757(3) 0.0487(10) Uani 1 1 d . . . C13 C 0.4097(5) -0.0560(2) 0.8444(3) 0.0569(11) Uani 1 1 d . . . H13 H 0.3592 -0.0985 0.8681 0.068 Uiso 1 1 calc R . . C14 C 0.3672(6) 0.0122(2) 0.8873(3) 0.0580(11) Uani 1 1 d . . . C15 C 0.2547(6) 0.0151(3) 0.9566(3) 0.0666(13) Uani 1 1 d . . . H15 H 0.1985 -0.0270 0.9783 0.080 Uiso 1 1 calc R . . C16 C 0.2355(7) 0.0872(3) 0.9897(3) 0.0927(17) Uani 1 1 d . . . H16 H 0.1647 0.0988 1.0357 0.111 Uiso 1 1 calc R . . C17 C 0.3304(8) 0.1381(3) 0.9481(3) 0.0979(18) Uani 1 1 d . . . H17 H 0.3342 0.1888 0.9631 0.117 Uiso 1 1 calc R . . S21 S 0.62353(16) -0.49416(6) 0.71169(7) 0.0588(3) Uani 1 1 d . . . S22 S 0.76613(17) -0.59353(6) 0.55823(8) 0.0736(4) Uani 1 1 d . . . O21 O 0.6345(4) -0.29388(16) 0.5990(2) 0.0691(9) Uani 1 1 d . . . H21 H 0.608(7) -0.253(2) 0.619(3) 0.104 Uiso 1 1 d . . . O22 O 0.5376(4) -0.33227(14) 0.72760(18) 0.0617(8) Uani 1 1 d . . . C21 C 0.5998(6) -0.3469(2) 0.6575(3) 0.0510(11) Uani 1 1 d . . . C22 C 0.6474(5) -0.4227(2) 0.6315(3) 0.0466(10) Uani 1 1 d . . . C23 C 0.6986(5) -0.4374(2) 0.5494(3) 0.0491(10) Uani 1 1 d . . . H23 H 0.7020 -0.3953 0.5125 0.059 Uiso 1 1 calc R . . C24 C 0.7492(5) -0.5066(2) 0.5080(3) 0.0508(10) Uani 1 1 d . . . C25 C 0.7947(5) -0.5097(2) 0.4195(3) 0.0579(11) Uani 1 1 d . . . H25 H 0.7946 -0.4683 0.3813 0.070 Uiso 1 1 calc R . . C26 C 0.8406(6) -0.5832(3) 0.3954(3) 0.0799(15) Uani 1 1 d . . . H26 H 0.8737 -0.5958 0.3388 0.096 Uiso 1 1 calc R . . C27 C 0.8319(6) -0.6335(3) 0.4620(4) 0.0844(16) Uani 1 1 d . . . H27 H 0.8586 -0.6842 0.4567 0.101 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 S11 0.0637(8) 0.0581(7) 0.0583(7) 0.0061(6) 0.0144(6) 0.0094(6) S12 0.1204(12) 0.0756(9) 0.0877(10) -0.0062(8) 0.0292(9) 0.0166(8) O11 0.084(2) 0.062(2) 0.070(2) -0.0054(18) 0.0321(17) -0.0065(19) O12 0.103(3) 0.0593(19) 0.0573(19) -0.0041(16) 0.0336(19) -0.0018(16) C11 0.051(3) 0.057(3) 0.053(3) 0.002(2) 0.014(2) -0.003(2) C12 0.040(2) 0.058(3) 0.047(3) 0.000(2) 0.004(2) 0.0041(19) C13 0.047(3) 0.073(3) 0.049(3) 0.007(2) 0.001(2) 0.002(2) C14 0.063(3) 0.064(3) 0.048(3) -0.003(2) 0.010(2) 0.012(2) C15 0.057(3) 0.089(3) 0.052(3) -0.015(3) 0.002(2) 0.014(3) C16 0.091(4) 0.124(5) 0.066(4) -0.016(4) 0.016(3) 0.027(4) C17 0.124(5) 0.087(4) 0.084(4) -0.036(3) 0.015(4) 0.031(4) S21 0.0733(8) 0.0554(7) 0.0493(6) -0.0004(5) 0.0137(6) -0.0108(6) S22 0.0808(9) 0.0659(8) 0.0747(8) -0.0095(7) 0.0123(7) 0.0003(7) O21 0.100(2) 0.0557(19) 0.0555(19) -0.0011(16) 0.0238(17) -0.0011(18) O22 0.081(2) 0.0583(17) 0.0492(18) -0.0027(15) 0.0231(17) -0.0041(15) C21 0.057(3) 0.052(3) 0.043(3) 0.004(2) 0.001(2) -0.011(2) C22 0.044(2) 0.052(3) 0.044(2) -0.0002(19) 0.006(2) -0.0083(19) C23 0.051(3) 0.052(2) 0.043(2) 0.005(2) 0.004(2) -0.005(2) C24 0.045(3) 0.062(3) 0.045(2) -0.002(2) 0.006(2) -0.005(2) C25 0.046(3) 0.071(3) 0.058(3) -0.018(2) 0.011(2) -0.008(2) C26 0.057(3) 0.115(4) 0.070(3) -0.034(3) 0.017(3) -0.013(3) C27 0.074(4) 0.085(4) 0.095(4) -0.033(3) 0.015(3) 0.004(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 S11 C12 1.774(4) . ? S11 S11 2.070(2) 2_656 ? S12 C17 1.711(5) . ? S12 C14 1.723(4) . ? O11 C11 1.320(5) . ? O12 C11 1.214(4) . ? C11 C12 1.458(5) . ? C12 C13 1.353(5) . ? C13 C14 1.422(5) . ? C14 C15 1.396(5) . ? C15 C16 1.388(6) . ? C16 C17 1.340(6) . ? S21 C22 1.767(4) . ? S21 S21 2.069(2) 2_656 ? S22 C24 1.717(4) . ? S22 C27 1.717(5) . ? O21 C21 1.329(4) . ? O22 C21 1.215(4) . ? C21 C22 1.456(5) . ? C22 C23 1.346(5) . ? C23 C24 1.445(5) . ? C24 C25 1.396(5) . ? C25 C26 1.409(6) . ? C26 C27 1.342(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 S11 S11 103.19(13) . 2_656 ? C17 S12 C14 90.7(3) . . ? O12 C11 O11 122.4(4) . . ? O12 C11 C12 123.3(4) . . ? O11 C11 C12 114.3(4) . . ? C13 C12 C11 121.0(4) . . ? C13 C12 S11 122.7(3) . . ? C11 C12 S11 116.2(3) . . ? C12 C13 C14 132.2(4) . . ? C15 C14 C13 122.9(4) . . ? C15 C14 S12 110.4(3) . . ? C13 C14 S12 126.7(3) . . ? C16 C15 C14 112.9(5) . . ? C17 C16 C15 112.4(5) . . ? C16 C17 S12 113.5(4) . . ? C22 S21 S21 102.62(13) . 2_656 ? C24 S22 C27 91.3(2) . . ? O22 C21 O21 122.0(4) . . ? O22 C21 C22 123.6(4) . . ? O21 C21 C22 114.4(4) . . ? C23 C22 C21 121.5(4) . . ? C23 C22 S21 122.2(3) . . ? C21 C22 S21 116.2(3) . . ? C22 C23 C24 131.8(4) . . ? C25 C24 C23 122.5(4) . . ? C25 C24 S22 111.2(3) . . ? C23 C24 S22 126.3(3) . . ? C24 C25 C26 111.6(4) . . ? C27 C26 C25 113.4(4) . . ? C26 C27 S22 112.5(4) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O11 H11 O22 0.77(4) 1.87(4) 2.630(4) 170(6) . O21 H21 O12 0.82(4) 1.82(4) 2.635(4) 173(5) . _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 28.05 _diffrn_measured_fraction_theta_full 0.944 _refine_diff_density_max 0.266 _refine_diff_density_min -0.248 _refine_diff_density_rms 0.063 #===END data_1 _database_code_CSD 212120 _chemical_name_common ;mu-3-(2-furyl)-2-sulfanylpropenoate-kappaS)- triphenylphosphine-kappaP-gold(i) ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; mu-3-(2-furyl)-2-sulfanylpropenoate-kappaS}-triphenylphosphine- kappaP-gold(I) ; _chemical_formula_moiety ? _chemical_formula_sum 'C25 H20 Au O3 P S' _chemical_formula_weight 628.41 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' 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.2143(16) _cell_length_b 27.397(4) _cell_length_c 15.353(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.373(3) _cell_angle_gamma 90.00 _cell_volume 4715.6(12) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max .18 _exptl_crystal_size_mid .10 _exptl_crystal_size_min .09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.770 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2432 _exptl_absorpt_coefficient_mu 6.419 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.745207 _exptl_absorpt_correction_T_max 1.000000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24394 _diffrn_reflns_av_R_equivalents 0.0944 _diffrn_reflns_av_sigmaI/netI 0.3150 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 28.02 _reflns_number_total 10287 _reflns_number_gt 3190 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10287 _refine_ls_number_parameters 561 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2698 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1083 _refine_ls_wR_factor_gt 0.0743 _refine_ls_goodness_of_fit_ref 0.791 _refine_ls_restrained_S_all 0.791 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.67635(5) 0.62395(2) 0.87221(4) 0.0583(2) Uani 1 d . . . S1 S 0.5077(3) 0.60372(13) 0.9467(3) 0.0713(12) Uani 1 d . . . O11 O 0.5795(10) 0.7095(4) 0.9727(7) 0.096(4) Uani 1 d . . . H11 H 0.6118 0.7365 0.9820 0.03(4) Uiso 1 d . . . O12 O 0.5965(10) 0.7082(4) 1.1139(7) 0.087(4) Uani 1 d . . . C11 C 0.5704(13) 0.6869(5) 1.0444(11) 0.054(4) Uani 1 d . . . C12 C 0.5157(10) 0.6389(5) 1.0408(8) 0.042(3) Uani 1 d . . . C13 C 0.4638(10) 0.6256(5) 1.1157(8) 0.056(4) Uani 1 d . . . H13 H 0.4758 0.6466 1.1627 0.067 Uiso 1 calc R . . C14 C 0.3941(13) 0.5841(5) 1.1313(10) 0.052(4) Uani 1 d . . . C15 C 0.3625(12) 0.5421(5) 1.0898(9) 0.055(4) Uani 1 d . . . H15 H 0.3859 0.5330 1.0344 0.066 Uiso 1 calc R . . C16 C 0.2893(15) 0.5147(5) 1.1437(13) 0.080(6) Uani 1 d . . . H16 H 0.2523 0.4851 1.1308 0.096 Uiso 1 calc R . . C17 C 0.2841(16) 0.5398(7) 1.2165(13) 0.093(6) Uani 1 d . . . H17 H 0.2428 0.5292 1.2648 0.111 Uiso 1 calc R . . O13 O 0.3445(9) 0.5824(4) 1.2144(7) 0.078(3) Uani 1 d . . . P1 P 0.8369(3) 0.64202(12) 0.7927(2) 0.0533(11) Uani 1 d . . . C111 C 0.8622(15) 0.5968(5) 0.7112(9) 0.060(4) Uani 1 d . . . C112 C 0.7673(15) 0.5726(5) 0.6715(10) 0.069(5) Uani 1 d . . . H112 H 0.6898 0.5805 0.6867 0.083 Uiso 1 calc R . . C113 C 0.7860(18) 0.5371(5) 0.6096(10) 0.080(6) Uani 1 d . . . H113 H 0.7208 0.5204 0.5859 0.096 Uiso 1 calc R . . C114 C 0.894(2) 0.5262(6) 0.5830(12) 0.098(7) Uani 1 d . . . H114 H 0.9040 0.5025 0.5405 0.118 Uiso 1 calc R . . C115 C 0.9909(17) 0.5494(6) 0.6171(13) 0.103(7) Uani 1 d . . . H115 H 1.0672 0.5419 0.5985 0.124 Uiso 1 calc R . . C116 C 0.9732(15) 0.5849(6) 0.6813(11) 0.103(7) Uani 1 d . . . H116 H 1.0394 0.6011 0.7048 0.124 Uiso 1 calc R . . C121 C 0.8161(12) 0.6982(5) 0.7375(11) 0.061(4) Uani 1 d . . . C122 C 0.8193(13) 0.7036(6) 0.6494(13) 0.081(5) Uani 1 d . . . H122 H 0.8400 0.6769 0.6156 0.097 Uiso 1 calc R . . C123 C 0.7924(17) 0.7480(9) 0.6078(13) 0.105(7) Uani 1 d . . . H123 H 0.7934 0.7513 0.5475 0.126 Uiso 1 calc R . . C124 C 0.7647(16) 0.7860(7) 0.6609(18) 0.104(8) Uani 1 d . . . H124 H 0.7471 0.8159 0.6350 0.125 Uiso 1 calc R . . C125 C 0.7611(14) 0.7832(7) 0.7484(14) 0.088(7) Uani 1 d . . . H125 H 0.7417 0.8101 0.7822 0.105 Uiso 1 calc R . . C126 C 0.7877(12) 0.7379(6) 0.7859(11) 0.068(5) Uani 1 d . . . H126 H 0.7860 0.7348 0.8462 0.082 Uiso 1 calc R . . C131 C 0.9766(13) 0.6462(5) 0.8532(9) 0.054(4) Uani 1 d . . . C132 C 1.0676(17) 0.6760(6) 0.8254(11) 0.084(5) Uani 1 d . . . H132 H 1.0555 0.6967 0.7781 0.100 Uiso 1 calc R . . C133 C 1.1768(17) 0.6746(8) 0.8692(15) 0.112(8) Uani 1 d . . . H133 H 1.2411 0.6922 0.8486 0.135 Uiso 1 calc R . . C134 C 1.1891(18) 0.6471(8) 0.9424(14) 0.106(8) Uani 1 d . . . H134 H 1.2627 0.6464 0.9716 0.127 Uiso 1 calc R . . C135 C 1.0975(19) 0.6204(7) 0.9747(11) 0.096(6) Uani 1 d . . . H135 H 1.1070 0.6032 1.0266 0.115 Uiso 1 calc R . . C136 C 0.9932(14) 0.6196(6) 0.9297(12) 0.080(5) Uani 1 d . . . H136 H 0.9307 0.6008 0.9502 0.096 Uiso 1 calc R . . Au2 Au 0.56331(5) 0.88193(2) 0.87909(4) 0.0603(2) Uani 1 d . . . S2 S 0.7352(3) 0.90344(13) 0.9570(3) 0.0721(12) Uani 1 d . . . O21 O 0.6674(9) 0.7986(5) 1.1193(7) 0.084(3) Uani 1 d . . . H21 H 0.6404 0.7709 1.1095 0.07(6) Uiso 1 d . . . O22 O 0.6695(10) 0.7970(3) 0.9784(7) 0.098(4) Uani 1 d . . . C21 C 0.6881(13) 0.8198(6) 1.0471(10) 0.051(4) Uani 1 d . . . C22 C 0.7354(11) 0.8681(4) 1.0501(9) 0.050(4) Uani 1 d . . . C23 C 0.7888(12) 0.8823(5) 1.1273(10) 0.071(4) Uani 1 d . . . H23 H 0.7875 0.8595 1.1720 0.086 Uiso 1 calc R . . C24 C 0.8466(14) 0.9281(7) 1.1484(12) 0.071(5) Uani 1 d . . . C25 C 0.8762(16) 0.9681(7) 1.1032(12) 0.098(7) Uani 1 d . . . H25 H 0.8593 0.9746 1.0448 0.118 Uiso 1 calc R . . C26 C 0.9371(19) 0.9977(8) 1.1622(18) 0.122(8) Uani 1 d . . . H26 H 0.9697 1.0279 1.1493 0.147 Uiso 1 calc R . . C27 C 0.942(2) 0.9767(9) 1.2392(17) 0.135(9) Uani 1 d . . . H27 H 0.9763 0.9899 1.2897 0.162 Uiso 1 calc R . . O23 O 0.8887(10) 0.9328(5) 1.2318(8) 0.110(4) Uani 1 d . . . P2 P 0.4037(3) 0.86395(12) 0.7926(2) 0.0531(10) Uani 1 d . . . C211 C 0.2674(12) 0.8542(5) 0.8478(10) 0.056(4) Uani 1 d . . . C212 C 0.1851(16) 0.8230(6) 0.8154(11) 0.094(6) Uani 1 d . . . H212 H 0.2032 0.8043 0.7669 0.113 Uiso 1 calc R . . C213 C 0.0721(19) 0.8178(8) 0.8527(14) 0.111(7) Uani 1 d . . . H213 H 0.0157 0.7965 0.8288 0.133 Uiso 1 calc R . . C214 C 0.0489(16) 0.8437(8) 0.9215(16) 0.098(7) Uani 1 d . . . H214 H -0.0252 0.8401 0.9467 0.117 Uiso 1 calc R . . C215 C 0.128(2) 0.8759(8) 0.9581(11) 0.124(7) Uani 1 d . . . H215 H 0.1085 0.8938 1.0070 0.148 Uiso 1 calc R . . C216 C 0.2397(14) 0.8812(6) 0.9210(11) 0.087(5) Uani 1 d . . . H216 H 0.2952 0.9029 0.9452 0.105 Uiso 1 calc R . . C221 C 0.3711(13) 0.9120(5) 0.7160(9) 0.053(4) Uani 1 d . . . C222 C 0.2667(13) 0.9141(6) 0.6635(12) 0.085(5) Uani 1 d . . . H222 H 0.2100 0.8895 0.6663 0.101 Uiso 1 calc R . . C223 C 0.2494(15) 0.9525(7) 0.6088(11) 0.105(7) Uani 1 d . . . H223 H 0.1778 0.9540 0.5770 0.126 Uiso 1 calc R . . C224 C 0.327(2) 0.9876(7) 0.5980(13) 0.131(8) Uani 1 d . . . H224 H 0.3133 1.0133 0.5595 0.157 Uiso 1 calc R . . C225 C 0.432(2) 0.9840(8) 0.6477(17) 0.185(12) Uani 1 d . . . H225 H 0.4900 1.0080 0.6421 0.221 Uiso 1 calc R . . C226 C 0.4529(19) 0.9467(7) 0.7041(13) 0.160(10) Uani 1 d . . . H226 H 0.5252 0.9453 0.7350 0.192 Uiso 1 calc R . . C231 C 0.4289(11) 0.8093(5) 0.7330(11) 0.054(4) Uani 1 d . . . C232 C 0.4292(12) 0.8068(6) 0.6435(12) 0.077(5) Uani 1 d . . . H232 H 0.4123 0.8347 0.6111 0.092 Uiso 1 calc R . . C233 C 0.4549(15) 0.7623(8) 0.5992(11) 0.088(6) Uani 1 d . . . H233 H 0.4562 0.7609 0.5387 0.105 Uiso 1 calc R . . C234 C 0.4778(14) 0.7214(7) 0.6501(16) 0.088(6) Uani 1 d . . . H234 H 0.4948 0.6918 0.6232 0.105 Uiso 1 calc R . . C235 C 0.4759(13) 0.7237(7) 0.7386(14) 0.086(6) Uani 1 d . . . H235 H 0.4911 0.6961 0.7723 0.104 Uiso 1 calc R . . C236 C 0.4513(12) 0.7672(6) 0.7770(10) 0.065(5) Uani 1 d . . . H236 H 0.4497 0.7682 0.8375 0.078 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 Au1 0.0585(4) 0.0585(4) 0.0585(4) 0.0002(3) 0.0159(3) 0.0000(3) S1 0.073(3) 0.074(3) 0.068(3) -0.020(2) 0.020(2) -0.021(2) O11 0.165(12) 0.046(7) 0.078(9) -0.018(6) 0.013(8) -0.036(7) O12 0.117(10) 0.094(9) 0.049(8) -0.001(6) -0.016(7) -0.023(7) C11 0.057(11) 0.046(11) 0.061(13) 0.027(10) 0.022(10) 0.009(9) C12 0.024(8) 0.054(10) 0.048(9) 0.009(7) 0.014(7) 0.003(7) C13 0.037(9) 0.068(11) 0.063(10) 0.009(10) 0.000(7) 0.006(9) C14 0.054(12) 0.046(10) 0.056(11) 0.004(9) 0.004(9) 0.032(8) C15 0.061(11) 0.029(9) 0.075(12) 0.015(8) 0.017(9) -0.012(8) C16 0.073(14) 0.047(12) 0.121(18) -0.008(12) -0.011(12) 0.009(10) C17 0.105(17) 0.076(15) 0.099(17) 0.039(12) 0.039(14) 0.005(12) O13 0.100(9) 0.080(8) 0.055(8) 0.007(6) 0.028(7) -0.004(7) P1 0.056(3) 0.048(2) 0.057(3) -0.002(2) 0.013(2) -0.004(2) C111 0.062(11) 0.068(11) 0.049(11) 0.017(8) 0.015(9) -0.020(9) C112 0.089(14) 0.062(11) 0.055(12) -0.003(9) 0.008(10) -0.010(10) C113 0.14(2) 0.070(12) 0.034(11) -0.010(9) 0.006(11) -0.025(12) C114 0.13(2) 0.080(14) 0.085(15) -0.036(11) 0.073(15) -0.032(14) C115 0.092(17) 0.080(14) 0.14(2) -0.049(12) 0.064(15) -0.016(12) C116 0.073(14) 0.121(16) 0.118(17) -0.054(12) 0.045(12) -0.035(12) C121 0.050(11) 0.073(12) 0.059(12) -0.013(10) 0.007(9) -0.019(9) C122 0.085(14) 0.075(12) 0.082(16) 0.025(11) 0.012(11) -0.027(10) C123 0.077(15) 0.17(2) 0.069(17) 0.055(16) 0.002(12) -0.029(15) C124 0.050(14) 0.089(17) 0.17(3) 0.044(18) 0.015(17) -0.025(12) C125 0.055(13) 0.084(16) 0.13(2) -0.026(14) 0.052(14) -0.028(10) C126 0.070(12) 0.038(10) 0.095(14) 0.022(10) -0.009(10) -0.005(9) C131 0.069(12) 0.059(10) 0.035(10) -0.003(8) -0.005(9) -0.006(9) C132 0.071(14) 0.100(14) 0.080(14) 0.010(10) 0.003(12) -0.006(12) C133 0.053(15) 0.18(2) 0.098(19) -0.035(16) -0.013(14) -0.010(14) C134 0.059(15) 0.17(2) 0.088(18) -0.070(16) -0.020(13) 0.039(15) C135 0.096(16) 0.119(16) 0.072(13) -0.023(12) -0.034(13) 0.047(16) C136 0.065(13) 0.090(13) 0.086(14) -0.020(12) 0.019(10) 0.018(12) Au2 0.0536(4) 0.0677(4) 0.0587(4) 0.0019(4) -0.0186(3) -0.0014(4) S2 0.069(3) 0.078(3) 0.068(3) 0.014(2) -0.025(2) -0.013(2) O21 0.079(9) 0.089(9) 0.083(10) -0.013(7) 0.000(7) -0.015(7) O22 0.172(13) 0.074(8) 0.049(8) -0.002(6) 0.003(8) -0.027(7) C21 0.061(11) 0.062(12) 0.029(10) 0.008(9) -0.018(8) 0.024(9) C22 0.055(10) 0.020(8) 0.075(11) 0.003(7) -0.025(8) 0.013(7) C23 0.077(12) 0.059(11) 0.078(12) -0.003(10) -0.005(9) 0.026(10) C24 0.063(14) 0.073(13) 0.077(16) -0.014(11) -0.013(11) 0.025(11) C25 0.099(16) 0.082(14) 0.111(19) 0.001(13) -0.055(13) -0.020(12) C26 0.105(18) 0.107(19) 0.15(3) -0.009(18) -0.024(18) -0.026(14) C27 0.13(2) 0.13(2) 0.14(2) -0.055(19) -0.051(19) -0.029(16) O23 0.105(11) 0.142(12) 0.079(10) -0.015(8) -0.049(8) -0.027(8) P2 0.049(3) 0.060(3) 0.049(2) 0.000(2) -0.0093(19) -0.004(2) C211 0.043(10) 0.069(11) 0.056(11) 0.003(8) -0.019(9) -0.023(8) C212 0.047(13) 0.147(18) 0.090(16) -0.008(12) 0.028(12) -0.002(12) C213 0.09(2) 0.15(2) 0.086(19) -0.003(14) -0.017(14) -0.014(15) C214 0.057(15) 0.13(2) 0.11(2) 0.019(14) -0.003(14) -0.008(13) C215 0.13(2) 0.16(2) 0.078(15) -0.044(14) 0.035(15) 0.021(18) C216 0.071(13) 0.124(15) 0.066(13) -0.018(12) 0.004(10) 0.008(12) C221 0.053(11) 0.052(10) 0.055(10) -0.005(8) -0.005(8) -0.018(8) C222 0.045(12) 0.093(13) 0.115(16) 0.022(11) -0.027(10) -0.013(10) C223 0.076(15) 0.112(16) 0.125(17) 0.066(13) -0.029(12) -0.017(12) C224 0.14(2) 0.107(16) 0.15(2) 0.069(14) -0.054(16) -0.051(15) C225 0.15(2) 0.18(2) 0.23(3) 0.11(2) -0.12(2) -0.119(18) C226 0.18(2) 0.125(17) 0.17(2) 0.109(16) -0.108(17) -0.078(16) C231 0.033(9) 0.069(12) 0.059(12) 0.004(9) -0.013(8) -0.025(8) C232 0.053(11) 0.098(14) 0.079(15) -0.011(11) -0.007(10) -0.016(10) C233 0.084(15) 0.124(17) 0.056(14) -0.028(13) 0.008(11) -0.018(13) C234 0.044(12) 0.100(17) 0.12(2) -0.016(15) 0.011(13) -0.015(11) C235 0.055(12) 0.096(16) 0.108(18) 0.026(14) -0.006(12) -0.012(11) C236 0.060(11) 0.053(11) 0.081(13) -0.010(11) 0.000(9) -0.003(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 P1 2.255(3) . ? Au1 S1 2.301(3) . ? Au1 O11 3.022(10) . ? S1 C12 1.738(12) . ? O11 C11 1.270(14) . ? O12 C11 1.244(16) . ? C11 C12 1.451(17) . ? C12 C13 1.351(14) . ? C13 C14 1.404(16) . ? C14 C15 1.358(16) . ? C14 O13 1.404(15) . ? C15 C16 1.398(17) . ? C16 C17 1.315(19) . ? C17 O13 1.351(17) . ? P1 C121 1.769(15) . ? P1 C111 1.789(14) . ? P1 C131 1.806(14) . ? C111 C116 1.376(17) . ? C111 C112 1.382(17) . ? C112 C113 1.379(17) . ? C113 C114 1.326(19) . ? C114 C115 1.35(2) . ? C115 C116 1.404(18) . ? C121 C126 1.360(16) . ? C121 C122 1.361(18) . ? C122 C123 1.40(2) . ? C123 C124 1.36(2) . ? C124 C125 1.35(2) . ? C125 C126 1.40(2) . ? C131 C132 1.382(17) . ? C131 C136 1.391(18) . ? C132 C133 1.38(2) . ? C133 C134 1.36(2) . ? C134 C135 1.36(2) . ? C135 C136 1.345(19) . ? Au2 P2 2.258(4) . ? Au2 S2 2.320(4) . ? Au2 O22 3.011(10) . ? S2 C22 1.726(13) . ? O21 C21 1.279(14) . ? O22 C21 1.239(14) . ? C21 C22 1.427(17) . ? C22 C23 1.371(16) . ? C23 C24 1.445(19) . ? C24 C25 1.343(19) . ? C24 O23 1.360(17) . ? C25 C26 1.38(2) . ? C26 C27 1.31(2) . ? C27 O23 1.35(2) . ? P2 C231 1.780(14) . ? P2 C211 1.785(14) . ? P2 C221 1.797(14) . ? C211 C212 1.345(18) . ? C211 C216 1.387(17) . ? C212 C213 1.41(2) . ? C213 C214 1.30(2) . ? C214 C215 1.36(2) . ? C215 C216 1.39(2) . ? C221 C226 1.338(18) . ? C221 C222 1.406(18) . ? C222 C223 1.356(17) . ? C223 C224 1.313(19) . ? C224 C225 1.39(2) . ? C225 C226 1.36(2) . ? C231 C236 1.357(16) . ? C231 C232 1.376(18) . ? C232 C233 1.427(18) . ? C233 C234 1.39(2) . ? C234 C235 1.36(2) . ? C235 C236 1.360(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 S1 176.89(14) . . ? P1 Au1 O11 114.1(2) . . ? S1 Au1 O11 67.9(2) . . ? C12 S1 Au1 104.7(4) . . ? C11 O11 Au1 95.9(9) . . ? O12 C11 O11 119.5(15) . . ? O12 C11 C12 123.3(14) . . ? O11 C11 C12 116.8(16) . . ? C13 C12 C11 113.7(13) . . ? C13 C12 S1 123.0(11) . . ? C11 C12 S1 123.2(10) . . ? C12 C13 C14 128.1(14) . . ? C15 C14 O13 107.1(13) . . ? C15 C14 C13 138.3(15) . . ? O13 C14 C13 114.6(14) . . ? C14 C15 C16 109.1(14) . . ? C17 C16 C15 105.1(15) . . ? C16 C17 O13 113.5(16) . . ? C17 O13 C14 105.1(12) . . ? C121 P1 C111 106.8(7) . . ? C121 P1 C131 107.1(7) . . ? C111 P1 C131 104.7(7) . . ? C121 P1 Au1 110.6(5) . . ? C111 P1 Au1 111.6(5) . . ? C131 P1 Au1 115.4(5) . . ? C116 C111 C112 115.7(14) . . ? C116 C111 P1 123.8(13) . . ? C112 C111 P1 120.5(13) . . ? C113 C112 C111 120.9(16) . . ? C114 C113 C112 121.7(18) . . ? C113 C114 C115 120.6(18) . . ? C114 C115 C116 118.2(17) . . ? C111 C116 C115 122.9(16) . . ? C126 C121 C122 117.8(15) . . ? C126 C121 P1 117.7(13) . . ? C122 C121 P1 124.4(13) . . ? C121 C122 C123 122.5(17) . . ? C124 C123 C122 116(2) . . ? C125 C124 C123 125(2) . . ? C124 C125 C126 116.7(17) . . ? C121 C126 C125 122.5(16) . . ? C132 C131 C136 119.1(15) . . ? C132 C131 P1 121.1(13) . . ? C136 C131 P1 119.8(13) . . ? C131 C132 C133 119.0(18) . . ? C134 C133 C132 119(2) . . ? C133 C134 C135 122(2) . . ? C136 C135 C134 118(2) . . ? C135 C136 C131 121.4(17) . . ? P2 Au2 S2 174.83(14) . . ? P2 Au2 O22 115.3(2) . . ? S2 Au2 O22 67.8(2) . . ? C22 S2 Au2 105.6(5) . . ? C21 O22 Au2 95.6(9) . . ? O22 C21 O21 118.6(15) . . ? O22 C21 C22 123.4(15) . . ? O21 C21 C22 118.0(15) . . ? C23 C22 C21 116.5(13) . . ? C23 C22 S2 123.3(11) . . ? C21 C22 S2 120.0(11) . . ? C22 C23 C24 128.6(15) . . ? C25 C24 O23 108.9(16) . . ? C25 C24 C23 135.0(19) . . ? O23 C24 C23 116.0(18) . . ? C24 C25 C26 105.3(19) . . ? C27 C26 C25 110(2) . . ? C26 C27 O23 108(2) . . ? C27 O23 C24 107.9(16) . . ? C231 P2 C211 105.5(7) . . ? C231 P2 C221 108.1(7) . . ? C211 P2 C221 104.9(7) . . ? C231 P2 Au2 110.6(5) . . ? C211 P2 Au2 115.4(5) . . ? C221 P2 Au2 111.8(5) . . ? C212 C211 C216 118.3(15) . . ? C212 C211 P2 120.4(14) . . ? C216 C211 P2 121.1(12) . . ? C211 C212 C213 122.0(17) . . ? C214 C213 C212 118(2) . . ? C213 C214 C215 123(2) . . ? C214 C215 C216 118.9(18) . . ? C211 C216 C215 119.7(16) . . ? C226 C221 C222 117.1(15) . . ? C226 C221 P2 118.7(13) . . ? C222 C221 P2 124.0(12) . . ? C223 C222 C221 119.5(15) . . ? C224 C223 C222 124.0(19) . . ? C223 C224 C225 115.8(19) . . ? C226 C225 C224 122.3(19) . . ? C221 C226 C225 121.0(19) . . ? C236 C231 C232 116.7(15) . . ? C236 C231 P2 119.2(13) . . ? C232 C231 P2 124.1(14) . . ? C231 C232 C233 121.6(16) . . ? C234 C233 C232 117.3(17) . . ? C235 C234 C233 121.1(19) . . ? C236 C235 C234 118.8(18) . . ? C231 C236 C235 124.5(16) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C13 S1 Au1 P1 -176(29) . . . . ? C23 S2 Au2 P2 -175.5(14) . . . . ? O12 C11 C12 S1 -166.0(12) . . . . ? O22 C21 C22 S2 16.1(19) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O11 H11 O22 0.84 1.78 2.603(14) 168 . O21 H21 O12 0.83 1.79 2.601(15) 166 . _diffrn_measured_fraction_theta_max 0.883 _diffrn_reflns_theta_full 28.02 _diffrn_measured_fraction_theta_full 0.883 _refine_diff_density_max 1.490 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.113 #===END data_6 _database_code_CSD 212121 _chemical_name_common ; diisopropylammonium (mu-3-(3-phenyl)-2-sulfanylatepropenoate- kappaS-triphenylphosphine-kappaP-aurate(-1) ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; diisopropylammonium {mu-3-(3-phenyl)-2-sulfanylatepropenoate- kappaS-triphenylphosphine-kappaP-aurate(-1) ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H37 Au N O2 P S' _chemical_formula_weight 739.63 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' 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' 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.8237(12) _cell_length_b 13.9493(17) _cell_length_c 23.244(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.027(3) _cell_angle_gamma 90.00 _cell_volume 3126.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max .22 _exptl_crystal_size_mid .14 _exptl_crystal_size_min .08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.571 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 4.853 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.691451 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16614 _diffrn_reflns_av_R_equivalents 0.1080 _diffrn_reflns_av_sigmaI/netI 0.3519 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 28.05 _reflns_number_total 6895 _reflns_number_gt 2276 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0048P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6895 _refine_ls_number_parameters 352 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2273 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.0814 _refine_ls_wR_factor_gt 0.0580 _refine_ls_goodness_of_fit_ref 0.691 _refine_ls_restrained_S_all 0.691 _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 Au Au 0.77128(4) 0.90960(3) 0.159089(17) 0.04900(14) Uani 1 1 d . . . S S 0.7589(3) 0.7830(2) 0.09510(11) 0.0596(9) Uani 1 1 d . . . O1 O 1.0103(5) 0.9074(5) 0.0530(2) 0.0525(18) Uani 1 1 d . . . O2 O 1.1016(6) 0.8619(5) 0.1445(3) 0.063(2) Uani 1 1 d . . . C1 C 1.0220(9) 0.8507(7) 0.0951(4) 0.033(3) Uani 1 1 d . . . C2 C 0.9317(10) 0.7625(8) 0.0903(4) 0.049(3) Uani 1 1 d . . . C3 C 0.9747(12) 0.6783(8) 0.0758(4) 0.060(4) Uani 1 1 d . . . H3 H 0.9075 0.6305 0.0715 0.073 Uiso 1 1 calc R . . C4 C 1.1130(13) 0.6458(9) 0.0649(4) 0.047(3) Uani 1 1 d . . . C5 C 1.1489(15) 0.5504(11) 0.0667(5) 0.092(5) Uani 1 1 d . . . H5 H 1.0827 0.5060 0.0729 0.111 Uiso 1 1 calc R . . C6 C 1.2756(17) 0.5165(12) 0.0599(6) 0.117(7) Uani 1 1 d . . . H6 H 1.2934 0.4510 0.0614 0.140 Uiso 1 1 calc R . . C7 C 1.3744(15) 0.5790(13) 0.0511(5) 0.102(6) Uani 1 1 d . . . H7 H 1.4617 0.5569 0.0475 0.123 Uiso 1 1 calc R . . C8 C 1.3457(13) 0.6742(12) 0.0475(5) 0.092(5) Uani 1 1 d . . . H8 H 1.4134 0.7167 0.0402 0.110 Uiso 1 1 calc R . . C9 C 1.2156(13) 0.7104(9) 0.0546(4) 0.082(4) Uani 1 1 d . . . H9 H 1.1980 0.7760 0.0524 0.098 Uiso 1 1 calc R . . P P 0.7784(3) 1.0274(2) 0.22651(11) 0.0474(8) Uani 1 1 d . . . C11 C 0.9476(10) 1.0771(9) 0.2506(4) 0.048(3) Uani 1 1 d . . . C12 C 0.9659(11) 1.1686(8) 0.2759(4) 0.066(4) Uani 1 1 d . . . H12 H 0.8899 1.2058 0.2800 0.079 Uiso 1 1 calc R . . C13 C 1.1007(13) 1.2024(8) 0.2947(4) 0.066(4) Uani 1 1 d . . . H13 H 1.1141 1.2624 0.3124 0.079 Uiso 1 1 calc R . . C14 C 1.2138(13) 1.1494(11) 0.2878(5) 0.078(4) Uani 1 1 d . . . H14 H 1.3031 1.1723 0.3013 0.094 Uiso 1 1 calc R . . C15 C 1.1937(12) 1.0635(10) 0.2611(5) 0.073(5) Uani 1 1 d . . . H15 H 1.2703 1.0284 0.2553 0.088 Uiso 1 1 calc R . . C16 C 1.0649(11) 1.0267(8) 0.2425(4) 0.063(4) Uani 1 1 d . . . H16 H 1.0549 0.9672 0.2242 0.076 Uiso 1 1 calc R . . C21 C 0.7261(10) 0.9820(7) 0.2911(4) 0.039(3) Uani 1 1 d . . . C22 C 0.6128(10) 0.9227(8) 0.2837(4) 0.063(3) Uani 1 1 d . . . H22 H 0.5669 0.9086 0.2459 0.075 Uiso 1 1 calc R . . C23 C 0.5641(11) 0.8830(8) 0.3304(5) 0.082(4) Uani 1 1 d . . . H23 H 0.4870 0.8430 0.3237 0.099 Uiso 1 1 calc R . . C24 C 0.6286(14) 0.9023(10) 0.3857(6) 0.088(5) Uani 1 1 d . . . H24 H 0.5973 0.8753 0.4174 0.105 Uiso 1 1 calc R . . C25 C 0.7412(14) 0.9624(10) 0.3945(5) 0.082(5) Uani 1 1 d . . . H25 H 0.7854 0.9767 0.4325 0.098 Uiso 1 1 calc R . . C26 C 0.7909(10) 1.0025(8) 0.3474(5) 0.066(4) Uani 1 1 d . . . H26 H 0.8675 1.0429 0.3542 0.080 Uiso 1 1 calc R . . C31 C 0.6678(10) 1.1310(7) 0.2050(5) 0.046(3) Uani 1 1 d . . . C32 C 0.6577(10) 1.1683(9) 0.1499(5) 0.057(3) Uani 1 1 d . . . H32 H 0.7023 1.1375 0.1233 0.069 Uiso 1 1 calc R . . C33 C 0.5818(12) 1.2518(10) 0.1327(5) 0.075(4) Uani 1 1 d . . . H33 H 0.5767 1.2777 0.0955 0.090 Uiso 1 1 calc R . . C34 C 0.5156(11) 1.2935(9) 0.1729(6) 0.071(4) Uani 1 1 d . . . H34 H 0.4634 1.3486 0.1622 0.085 Uiso 1 1 calc R . . C35 C 0.5232(10) 1.2574(9) 0.2281(6) 0.066(4) Uani 1 1 d . . . H35 H 0.4774 1.2883 0.2543 0.079 Uiso 1 1 calc R . . C36 C 0.5979(10) 1.1760(8) 0.2448(5) 0.057(3) Uani 1 1 d . . . H36 H 0.6022 1.1507 0.2822 0.068 Uiso 1 1 calc R . . N N 1.1714(7) 1.0638(6) 0.0517(3) 0.049(3) Uani 1 1 d . . . H0A H 1.1229 1.0114 0.0584 0.059 Uiso 1 1 d . . . H0B H 1.1333 1.0855 0.0158 0.059 Uiso 1 1 d . . . C41 C 1.1481(10) 1.1396(8) 0.0956(4) 0.055(3) Uani 1 1 d . . . H41 H 1.2041 1.1237 0.1340 0.067 Uiso 1 1 calc R . . C42 C 0.9954(9) 1.1378(7) 0.0999(4) 0.065(3) Uani 1 1 d . . . H42A H 0.9643 1.0725 0.0999 0.098 Uiso 1 1 calc R . . H42B H 0.9422 1.1711 0.0670 0.098 Uiso 1 1 calc R . . H42C H 0.9835 1.1686 0.1355 0.098 Uiso 1 1 calc R . . C43 C 1.1932(10) 1.2389(8) 0.0763(4) 0.081(4) Uani 1 1 d . . . H43A H 1.1311 1.2587 0.0413 0.121 Uiso 1 1 calc R . . H43B H 1.2858 1.2349 0.0688 0.121 Uiso 1 1 calc R . . H43C H 1.1906 1.2848 0.1068 0.121 Uiso 1 1 calc R . . C44 C 1.3162(10) 1.0332(8) 0.0507(5) 0.060(3) Uani 1 1 d . . . H44 H 1.3696 1.0902 0.0442 0.072 Uiso 1 1 calc R . . C45 C 1.3800(9) 0.9918(7) 0.1089(4) 0.076(4) Uani 1 1 d . . . H45A H 1.3302 0.9351 0.1159 0.115 Uiso 1 1 calc R . . H45B H 1.3756 1.0380 0.1391 0.115 Uiso 1 1 calc R . . H45C H 1.4751 0.9757 0.1090 0.115 Uiso 1 1 calc R . . C46 C 1.3132(9) 0.9660(7) -0.0007(4) 0.069(3) Uani 1 1 d . . . H46A H 1.2507 0.9139 0.0019 0.103 Uiso 1 1 calc R . . H46B H 1.4046 0.9412 -0.0001 0.103 Uiso 1 1 calc R . . H46C H 1.2822 1.0003 -0.0367 0.103 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 Au 0.0435(2) 0.0518(3) 0.0526(2) -0.0055(4) 0.01129(16) -0.0065(3) S 0.0461(19) 0.062(2) 0.072(2) -0.0078(18) 0.0142(15) -0.0052(17) O1 0.046(4) 0.046(5) 0.067(5) 0.014(5) 0.013(3) -0.010(5) O2 0.048(5) 0.076(6) 0.066(5) 0.004(4) 0.012(4) 0.003(4) C1 0.029(6) 0.019(7) 0.049(8) -0.009(6) 0.005(6) 0.011(5) C2 0.060(8) 0.038(8) 0.046(7) -0.025(6) 0.005(6) -0.010(7) C3 0.074(10) 0.057(10) 0.057(8) -0.008(7) 0.031(7) -0.029(8) C4 0.081(10) 0.031(9) 0.028(7) -0.002(7) 0.004(6) 0.000(8) C5 0.102(13) 0.061(12) 0.120(12) 0.012(10) 0.038(10) 0.012(10) C6 0.124(17) 0.093(16) 0.143(14) 0.030(11) 0.049(13) 0.046(13) C7 0.096(13) 0.136(18) 0.065(9) -0.029(12) -0.008(8) 0.084(13) C8 0.059(10) 0.142(17) 0.083(9) -0.027(10) 0.034(8) 0.000(10) C9 0.085(11) 0.066(11) 0.102(10) -0.004(8) 0.035(8) 0.007(9) P 0.0434(19) 0.051(2) 0.0472(18) 0.0040(17) 0.0073(14) 0.0007(16) C11 0.044(7) 0.054(10) 0.048(6) -0.022(7) 0.014(5) -0.005(7) C12 0.058(9) 0.054(10) 0.077(9) -0.005(7) -0.008(7) -0.003(7) C13 0.083(10) 0.052(10) 0.055(8) 0.002(7) -0.002(8) -0.018(8) C14 0.053(10) 0.110(14) 0.071(10) 0.008(9) 0.009(7) -0.026(10) C15 0.046(9) 0.106(15) 0.068(9) -0.015(8) 0.013(7) 0.013(8) C16 0.027(7) 0.082(10) 0.079(8) -0.002(7) 0.004(6) -0.017(7) C21 0.042(7) 0.025(7) 0.049(8) 0.012(6) 0.008(6) -0.001(5) C22 0.068(8) 0.066(10) 0.054(7) 0.005(8) 0.012(6) -0.005(8) C23 0.107(10) 0.073(12) 0.075(9) 0.018(9) 0.040(8) -0.036(8) C24 0.132(13) 0.069(12) 0.082(11) 0.016(11) 0.071(10) 0.028(11) C25 0.113(13) 0.087(13) 0.049(9) 0.011(8) 0.025(9) 0.022(9) C26 0.064(8) 0.088(11) 0.047(8) -0.006(8) 0.011(7) 0.002(7) C31 0.049(7) 0.039(8) 0.050(7) 0.002(6) 0.009(6) -0.020(6) C32 0.052(8) 0.066(10) 0.053(8) 0.004(7) 0.011(6) -0.009(7) C33 0.072(10) 0.061(11) 0.089(10) 0.005(9) 0.010(8) -0.015(8) C34 0.055(9) 0.052(10) 0.090(10) -0.006(9) -0.027(8) -0.013(7) C35 0.044(8) 0.062(11) 0.093(10) -0.012(9) 0.017(7) 0.005(7) C36 0.042(8) 0.048(9) 0.074(9) 0.008(7) -0.004(7) 0.006(6) N 0.047(6) 0.043(7) 0.054(5) 0.007(5) 0.000(4) -0.002(5) C41 0.055(8) 0.061(9) 0.042(7) -0.014(7) -0.012(6) -0.002(7) C42 0.049(8) 0.056(9) 0.093(8) -0.018(7) 0.023(6) -0.008(6) C43 0.072(9) 0.067(10) 0.105(9) -0.032(8) 0.022(7) -0.016(8) C44 0.027(7) 0.068(10) 0.090(9) 0.022(8) 0.025(6) -0.009(6) C45 0.041(7) 0.095(11) 0.086(9) 0.008(8) -0.004(6) 0.000(7) C46 0.060(8) 0.063(9) 0.094(9) 0.000(7) 0.044(7) 0.002(6) _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 Au P 2.262(3) . ? Au S 2.297(3) . ? Au O2 3.392(6) . ? Au O1 3.715(5) . ? S C2 1.746(10) . ? O1 C1 1.246(9) . ? O2 C1 1.271(9) . ? C1 C2 1.507(12) . ? C2 C3 1.314(12) . ? C3 C4 1.499(13) . ? C4 C5 1.375(13) . ? C4 C9 1.407(13) . ? C5 C6 1.368(15) . ? C6 C7 1.349(18) . ? C7 C8 1.358(17) . ? C8 C9 1.412(14) . ? P C11 1.790(9) . ? P C21 1.793(9) . ? P C31 1.820(10) . ? C11 C16 1.392(12) . ? C11 C12 1.401(13) . ? C12 C13 1.396(12) . ? C13 C14 1.370(13) . ? C14 C15 1.345(14) . ? C15 C16 1.357(12) . ? C21 C26 1.371(11) . ? C21 C22 1.371(11) . ? C22 C23 1.383(11) . ? C23 C24 1.346(13) . ? C24 C25 1.372(15) . ? C25 C26 1.397(13) . ? C31 C32 1.369(11) . ? C31 C36 1.402(11) . ? C32 C33 1.398(13) . ? C33 C34 1.366(13) . ? C34 C35 1.368(12) . ? C35 C36 1.368(12) . ? N C44 1.489(10) . ? N C41 1.517(10) . ? C41 C42 1.523(11) . ? C41 C43 1.547(12) . ? C44 C45 1.493(11) . ? C44 C46 1.516(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 P Au S 176.07(10) . . ? P Au O2 107.94(13) . . ? S Au O2 73.61(13) . . ? P Au O1 121.73(13) . . ? S Au O1 61.69(12) . . ? O2 Au O1 36.32(13) . . ? C2 S Au 103.6(4) . . ? C1 O1 Au 57.3(5) . . ? C1 O2 Au 71.3(5) . . ? O1 C1 O2 125.4(10) . . ? O1 C1 C2 119.7(9) . . ? O2 C1 C2 114.8(9) . . ? C3 C2 C1 122.3(10) . . ? C3 C2 S 121.8(9) . . ? C1 C2 S 115.3(8) . . ? C2 C3 C4 131.3(11) . . ? C5 C4 C9 115.9(12) . . ? C5 C4 C3 121.6(13) . . ? C9 C4 C3 122.5(11) . . ? C6 C5 C4 124.4(14) . . ? C7 C6 C5 119.4(17) . . ? C6 C7 C8 119.6(16) . . ? C7 C8 C9 121.6(14) . . ? C4 C9 C8 119.0(13) . . ? C11 P C21 105.8(5) . . ? C11 P C31 104.3(5) . . ? C21 P C31 105.0(5) . . ? C11 P Au 113.7(4) . . ? C21 P Au 110.4(4) . . ? C31 P Au 116.7(3) . . ? C16 C11 C12 118.2(10) . . ? C16 C11 P 120.3(9) . . ? C12 C11 P 121.4(9) . . ? C13 C12 C11 118.5(11) . . ? C14 C13 C12 121.5(12) . . ? C15 C14 C13 119.0(13) . . ? C14 C15 C16 122.0(12) . . ? C15 C16 C11 120.7(11) . . ? C26 C21 C22 117.6(9) . . ? C26 C21 P 124.8(9) . . ? C22 C21 P 117.6(8) . . ? C21 C22 C23 122.5(10) . . ? C24 C23 C22 119.9(11) . . ? C23 C24 C25 118.9(13) . . ? C24 C25 C26 121.4(13) . . ? C21 C26 C25 119.7(11) . . ? C32 C31 C36 119.4(10) . . ? C32 C31 P 119.5(9) . . ? C36 C31 P 121.1(9) . . ? C31 C32 C33 121.5(11) . . ? C34 C33 C32 117.3(12) . . ? C33 C34 C35 122.4(13) . . ? C34 C35 C36 120.2(12) . . ? C35 C36 C31 119.2(11) . . ? C44 N C41 118.5(8) . . ? N C41 C42 108.0(8) . . ? N C41 C43 109.9(8) . . ? C42 C41 C43 111.9(9) . . ? N C44 C45 109.5(7) . . ? N C44 C46 108.3(8) . . ? C45 C44 C46 114.6(9) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N H0A O1 0.90 1.82 2.699(10) 166 . N H0B O1 0.90 1.92 2.759(9) 154 3_775 _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 28.05 _diffrn_measured_fraction_theta_full 0.910 _refine_diff_density_max 0.831 _refine_diff_density_min -0.861 _refine_diff_density_rms 0.105 #===END data_7 _database_code_CSD 212122 _chemical_name_common ; mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'- bis(triphenylphosphine-1kappaP,2kappaP)-digold ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'- bis(triphenylphosphine-1kappaP,2kappaP)-digold ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H34 Au2 O3 P2 S' _chemical_formula_weight 1086.64 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' Au Au -2.0133 8.8022 '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 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 9.8209(8) _cell_length_b 17.8496(15) _cell_length_c 22.7002(19) _cell_angle_alpha 90.00 _cell_angle_beta 92.495(2) _cell_angle_gamma 90.00 _cell_volume 3975.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.815 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 7.543 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.345608 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22785 _diffrn_reflns_av_R_equivalents 0.0924 _diffrn_reflns_av_sigmaI/netI 0.1246 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 28.11 _reflns_number_total 9005 _reflns_number_gt 4929 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9005 _refine_ls_number_parameters 460 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1160 _refine_ls_R_factor_gt 0.0590 _refine_ls_wR_factor_ref 0.1511 _refine_ls_wR_factor_gt 0.1365 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.927 _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 0.18402(5) 0.58132(2) 0.408569(18) 0.05065(15) Uani 1 1 d . . . Au2 Au 0.41902(5) 0.62967(2) 0.340463(18) 0.04777(15) Uani 1 1 d . . . S1 S 0.3638(3) 0.66364(16) 0.43627(11) 0.0458(6) Uani 1 1 d . . . O11 O 0.0655(8) 0.7027(5) 0.4261(4) 0.085(3) Uani 1 1 d . . . O12 O 0.0849(10) 0.8247(6) 0.4308(5) 0.099(3) Uani 1 1 d . . . O3 O 0.5538(12) 0.9007(5) 0.4268(5) 0.108(4) Uani 1 1 d . . . C1 C 0.1356(14) 0.7616(7) 0.4266(5) 0.062(3) Uani 1 1 d . . . C2 C 0.2882(11) 0.7531(6) 0.4286(4) 0.041(2) Uani 1 1 d . . . C3 C 0.3660(12) 0.8163(7) 0.4298(5) 0.063(3) Uani 1 1 d . . . H3 H 0.3161 0.8603 0.4332 0.075 Uiso 1 1 calc R . . C4 C 0.5110(13) 0.8282(7) 0.4268(5) 0.058(3) Uani 1 1 d . . . C5 C 0.6178(14) 0.7828(7) 0.4197(5) 0.063(3) Uani 1 1 d . . . H5 H 0.6150 0.7309 0.4164 0.075 Uiso 1 1 calc R . . C6 C 0.7374(16) 0.8291(10) 0.4179(7) 0.085(5) Uani 1 1 d . . . H6 H 0.8265 0.8129 0.4136 0.102 Uiso 1 1 calc R . . C7 C 0.6992(18) 0.8944(13) 0.4230(9) 0.119(7) Uani 1 1 d . . . H7 H 0.7580 0.9353 0.4243 0.143 Uiso 1 1 calc R . . P1 P 0.0595(3) 0.48264(15) 0.37635(12) 0.0444(7) Uani 1 1 d . . . C111 C -0.1168(11) 0.4852(6) 0.3968(4) 0.044(3) Uani 1 1 d . . . C112 C -0.2166(12) 0.4390(6) 0.3707(5) 0.056(3) Uani 1 1 d . . . H112 H -0.1941 0.4055 0.3413 0.067 Uiso 1 1 calc R . . C113 C -0.3474(12) 0.4433(7) 0.3884(6) 0.063(3) Uani 1 1 d . . . H113 H -0.4124 0.4110 0.3715 0.076 Uiso 1 1 calc R . . C114 C -0.3849(12) 0.4917(8) 0.4288(5) 0.061(3) Uani 1 1 d . . . H114 H -0.4756 0.4943 0.4388 0.074 Uiso 1 1 calc R . . C115 C -0.2923(14) 0.5368(8) 0.4553(5) 0.068(4) Uani 1 1 d . . . H115 H -0.3185 0.5691 0.4848 0.082 Uiso 1 1 calc R . . C116 C -0.1568(12) 0.5361(7) 0.4390(4) 0.056(3) Uani 1 1 d . . . H116 H -0.0939 0.5693 0.4563 0.067 Uiso 1 1 calc R . . C121 C 0.1317(12) 0.3945(6) 0.4016(4) 0.046(3) Uani 1 1 d . . . C122 C 0.0610(12) 0.3448(6) 0.4381(4) 0.053(3) Uani 1 1 d . . . H122 H -0.0275 0.3552 0.4487 0.064 Uiso 1 1 calc R . . C123 C 0.1262(15) 0.2815(7) 0.4574(5) 0.066(4) Uani 1 1 d . . . H123 H 0.0803 0.2480 0.4808 0.079 Uiso 1 1 calc R . . C124 C 0.2586(15) 0.2655(8) 0.4432(5) 0.069(4) Uani 1 1 d . . . H124 H 0.3005 0.2214 0.4562 0.083 Uiso 1 1 calc R . . C125 C 0.3264(13) 0.3150(7) 0.4101(6) 0.067(3) Uani 1 1 d . . . H125 H 0.4168 0.3056 0.4018 0.080 Uiso 1 1 calc R . . C126 C 0.2645(12) 0.3781(7) 0.3886(5) 0.056(3) Uani 1 1 d . . . H126 H 0.3121 0.4106 0.3649 0.067 Uiso 1 1 calc R . . C131 C 0.0577(10) 0.4738(6) 0.2961(4) 0.042(2) Uani 1 1 d . . . C132 C 0.0398(12) 0.4056(7) 0.2682(5) 0.057(3) Uani 1 1 d . . . H132 H 0.0314 0.3618 0.2899 0.068 Uiso 1 1 calc R . . C133 C 0.0346(13) 0.4039(8) 0.2072(5) 0.066(4) Uani 1 1 d . . . H133 H 0.0266 0.3579 0.1881 0.080 Uiso 1 1 calc R . . C134 C 0.0408(13) 0.4678(8) 0.1741(5) 0.066(4) Uani 1 1 d . . . H134 H 0.0302 0.4655 0.1332 0.080 Uiso 1 1 calc R . . C135 C 0.0624(13) 0.5340(8) 0.2014(6) 0.069(4) Uani 1 1 d . . . H135 H 0.0730 0.5769 0.1787 0.082 Uiso 1 1 calc R . . C136 C 0.0693(11) 0.5399(6) 0.2620(5) 0.053(3) Uani 1 1 d . . . H136 H 0.0812 0.5862 0.2802 0.064 Uiso 1 1 calc R . . P2 P 0.5052(3) 0.60082(17) 0.25248(12) 0.0479(7) Uani 1 1 d . . . C211 C 0.5301(11) 0.5006(6) 0.2406(4) 0.045(3) Uani 1 1 d . . . C212 C 0.4194(13) 0.4538(7) 0.2464(5) 0.065(3) Uani 1 1 d . . . H212 H 0.3397 0.4744 0.2600 0.078 Uiso 1 1 calc R . . C213 C 0.4201(14) 0.3779(7) 0.2331(6) 0.073(4) Uani 1 1 d . . . H213 H 0.3432 0.3479 0.2356 0.087 Uiso 1 1 calc R . . C214 C 0.5438(16) 0.3501(7) 0.2157(6) 0.075(4) Uani 1 1 d . . . H214 H 0.5500 0.2997 0.2059 0.090 Uiso 1 1 calc R . . C215 C 0.6555(14) 0.3937(7) 0.2127(6) 0.070(4) Uani 1 1 d . . . H215 H 0.7375 0.3723 0.2024 0.085 Uiso 1 1 calc R . . C216 C 0.6496(12) 0.4704(7) 0.2248(5) 0.057(3) Uani 1 1 d . . . H216 H 0.7267 0.5003 0.2220 0.068 Uiso 1 1 calc R . . C221 C 0.6735(12) 0.6438(6) 0.2505(5) 0.053(3) Uani 1 1 d . . . C222 C 0.7506(14) 0.6552(7) 0.3026(5) 0.062(3) Uani 1 1 d . . . H222 H 0.7150 0.6393 0.3378 0.074 Uiso 1 1 calc R . . C223 C 0.8736(14) 0.6881(7) 0.3047(6) 0.067(3) Uani 1 1 d . . . H223 H 0.9220 0.6947 0.3404 0.080 Uiso 1 1 calc R . . C224 C 0.9257(14) 0.7114(7) 0.2537(7) 0.075(4) Uani 1 1 d . . . H224 H 1.0107 0.7344 0.2546 0.089 Uiso 1 1 calc R . . C225 C 0.8551(14) 0.7017(8) 0.1997(7) 0.078(4) Uani 1 1 d . . . H225 H 0.8930 0.7179 0.1651 0.093 Uiso 1 1 calc R . . C226 C 0.7252(15) 0.6671(7) 0.1977(5) 0.070(4) Uani 1 1 d . . . H226 H 0.6762 0.6602 0.1621 0.085 Uiso 1 1 calc R . . C231 C 0.4061(13) 0.6346(6) 0.1877(4) 0.056(3) Uani 1 1 d . . . C232 C 0.4140(17) 0.6011(9) 0.1329(5) 0.092(5) Uani 1 1 d . . . H232 H 0.4706 0.5598 0.1286 0.111 Uiso 1 1 calc R . . C233 C 0.341(2) 0.6275(12) 0.0854(6) 0.119(7) Uani 1 1 d . . . H233 H 0.3483 0.6045 0.0489 0.143 Uiso 1 1 calc R . . C234 C 0.2566(19) 0.6864(10) 0.0903(7) 0.101(6) Uani 1 1 d . . . H234 H 0.2058 0.7039 0.0576 0.121 Uiso 1 1 calc R . . C235 C 0.2468(16) 0.7200(8) 0.1433(8) 0.096(5) Uani 1 1 d . . . H235 H 0.1900 0.7613 0.1466 0.115 Uiso 1 1 calc R . . C236 C 0.3198(14) 0.6939(7) 0.1927(6) 0.072(4) Uani 1 1 d . . . H236 H 0.3100 0.7168 0.2291 0.086 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 0.0540(3) 0.0425(3) 0.0561(3) -0.0109(2) 0.0093(2) -0.0136(2) Au2 0.0508(3) 0.0400(3) 0.0531(2) -0.0056(2) 0.0092(2) 0.0015(2) S1 0.0423(16) 0.0411(16) 0.0535(14) -0.0059(13) -0.0027(13) -0.0013(13) O11 0.037(5) 0.079(7) 0.140(8) -0.043(6) 0.007(5) -0.005(5) O12 0.061(7) 0.078(8) 0.158(10) 0.017(7) 0.014(6) 0.007(6) O3 0.098(9) 0.048(6) 0.179(11) -0.001(7) 0.007(8) -0.023(6) C1 0.071(10) 0.037(7) 0.079(8) -0.012(6) 0.000(7) 0.002(7) C2 0.046(7) 0.035(6) 0.043(5) -0.008(5) 0.000(5) -0.004(5) C3 0.054(8) 0.044(7) 0.090(9) -0.008(6) 0.020(7) 0.011(6) C4 0.062(9) 0.048(8) 0.065(7) 0.003(6) 0.006(6) -0.004(7) C5 0.067(9) 0.056(8) 0.065(7) -0.003(6) -0.005(7) 0.002(7) C6 0.064(10) 0.095(13) 0.097(11) 0.032(10) 0.014(8) -0.006(10) C7 0.060(12) 0.129(17) 0.168(18) 0.026(15) 0.006(12) -0.041(12) P1 0.0453(18) 0.0359(16) 0.0523(15) -0.0071(13) 0.0067(13) -0.0068(13) C111 0.046(7) 0.036(6) 0.049(6) -0.001(5) -0.008(5) 0.000(5) C112 0.055(8) 0.052(7) 0.061(7) -0.012(6) 0.005(6) -0.010(6) C113 0.039(7) 0.064(9) 0.086(8) -0.004(7) -0.003(7) -0.013(6) C114 0.036(7) 0.082(10) 0.066(7) 0.012(7) 0.017(6) 0.009(7) C115 0.061(9) 0.077(10) 0.068(7) -0.014(7) 0.018(7) 0.006(8) C116 0.049(8) 0.062(8) 0.056(6) -0.022(6) -0.002(6) 0.001(6) C121 0.049(7) 0.043(7) 0.046(5) -0.006(5) -0.005(5) -0.007(5) C122 0.059(8) 0.047(7) 0.053(6) -0.004(6) -0.002(6) -0.004(6) C123 0.088(11) 0.048(8) 0.062(7) 0.016(6) 0.007(7) 0.000(7) C124 0.077(10) 0.058(9) 0.071(8) 0.014(7) 0.000(7) 0.011(7) C125 0.057(9) 0.055(8) 0.087(9) 0.005(7) -0.007(7) 0.012(7) C126 0.050(8) 0.050(7) 0.068(7) 0.005(6) 0.008(6) 0.002(6) C131 0.035(6) 0.032(6) 0.059(6) -0.002(5) 0.004(5) 0.005(5) C132 0.065(8) 0.050(8) 0.057(6) -0.010(6) 0.008(6) 0.000(6) C133 0.068(9) 0.069(9) 0.063(7) -0.022(7) 0.008(7) -0.005(7) C134 0.077(10) 0.073(10) 0.050(6) -0.008(7) 0.005(6) 0.007(8) C135 0.069(9) 0.062(9) 0.075(8) 0.019(7) 0.008(7) 0.011(7) C136 0.054(8) 0.042(7) 0.065(7) 0.002(6) 0.014(6) 0.003(6) P2 0.0535(19) 0.0417(17) 0.0492(15) -0.0009(13) 0.0087(14) 0.0055(14) C211 0.038(6) 0.050(7) 0.049(6) 0.002(5) 0.008(5) -0.001(5) C212 0.056(8) 0.062(9) 0.079(8) 0.007(7) 0.022(7) 0.005(7) C213 0.066(10) 0.036(7) 0.116(11) -0.005(7) 0.004(8) 0.006(7) C214 0.091(12) 0.035(7) 0.095(10) -0.007(7) -0.027(9) 0.008(8) C215 0.062(9) 0.055(9) 0.094(9) -0.011(7) -0.001(8) 0.026(7) C216 0.042(7) 0.057(8) 0.071(7) -0.003(6) -0.001(6) 0.009(6) C221 0.057(8) 0.036(7) 0.067(7) -0.003(5) 0.015(6) -0.001(5) C222 0.067(9) 0.051(8) 0.068(8) 0.000(6) 0.007(7) 0.004(7) C223 0.061(9) 0.061(9) 0.077(9) -0.011(7) -0.001(7) -0.001(7) C224 0.053(9) 0.043(8) 0.128(12) 0.010(8) 0.003(9) 0.000(6) C225 0.060(10) 0.076(10) 0.098(10) 0.029(8) 0.017(8) -0.002(8) C226 0.084(10) 0.059(8) 0.069(8) 0.017(7) 0.016(7) 0.001(8) C231 0.075(9) 0.042(7) 0.048(6) -0.002(5) -0.012(6) 0.003(6) C232 0.124(14) 0.092(12) 0.061(8) -0.003(8) 0.005(9) 0.038(10) C233 0.143(18) 0.150(19) 0.061(9) 0.005(10) -0.035(10) 0.026(15) C234 0.128(16) 0.089(13) 0.082(11) 0.022(10) -0.028(10) 0.028(11) C235 0.075(11) 0.064(10) 0.146(15) 0.020(11) -0.015(11) 0.018(8) C236 0.072(10) 0.050(8) 0.091(9) -0.007(7) -0.017(8) 0.018(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.248(3) . ? Au1 S1 2.361(3) . ? Au1 O11 2.499(9) . ? Au1 Au2 2.9617(6) . ? Au2 P2 2.262(3) . ? Au2 S1 2.344(3) . ? S1 C2 1.767(11) . ? O11 C1 1.255(14) . ? O12 C1 1.238(14) . ? O3 C4 1.359(14) . ? O3 C7 1.439(19) . ? C1 C2 1.506(17) . ? C2 C3 1.362(15) . ? C3 C4 1.445(16) . ? C4 C5 1.341(16) . ? C5 C6 1.439(19) . ? C6 C7 1.23(2) . ? P1 C121 1.809(11) . ? P1 C111 1.812(11) . ? P1 C131 1.828(10) . ? C111 C116 1.389(13) . ? C111 C112 1.394(14) . ? C112 C113 1.365(15) . ? C113 C114 1.324(16) . ? C114 C115 1.338(17) . ? C115 C116 1.397(16) . ? C121 C126 1.381(15) . ? C121 C122 1.416(15) . ? C122 C123 1.362(16) . ? C123 C124 1.383(17) . ? C124 C125 1.354(17) . ? C125 C126 1.361(15) . ? C131 C132 1.379(14) . ? C131 C136 1.418(14) . ? C132 C133 1.385(15) . ? C133 C134 1.369(17) . ? C134 C135 1.348(17) . ? C135 C136 1.380(15) . ? P2 C221 1.825(12) . ? P2 C211 1.828(11) . ? P2 C231 1.830(11) . ? C211 C216 1.354(14) . ? C211 C212 1.381(15) . ? C212 C213 1.387(16) . ? C213 C214 1.385(18) . ? C214 C215 1.349(18) . ? C215 C216 1.399(16) . ? C221 C226 1.386(15) . ? C221 C222 1.391(16) . ? C222 C223 1.342(17) . ? C223 C224 1.352(17) . ? C224 C225 1.392(18) . ? C225 C226 1.416(18) . ? C231 C236 1.364(16) . ? C231 C232 1.387(16) . ? C232 C233 1.355(19) . ? C233 C234 1.34(2) . ? C234 C235 1.35(2) . ? C235 C236 1.386(19) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 S1 164.58(10) . . ? P1 Au1 O11 118.7(2) . . ? S1 Au1 O11 76.5(2) . . ? P1 Au1 Au2 118.92(7) . . ? S1 Au1 Au2 50.73(7) . . ? O11 Au1 Au2 102.1(2) . . ? P2 Au2 S1 171.34(11) . . ? P2 Au2 Au1 136.43(8) . . ? S1 Au2 Au1 51.25(7) . . ? C2 S1 Au2 104.8(3) . . ? C2 S1 Au1 103.3(4) . . ? Au2 S1 Au1 78.02(8) . . ? C1 O11 Au1 117.9(8) . . ? C4 O3 C7 103.5(13) . . ? O12 C1 O11 122.7(13) . . ? O12 C1 C2 119.5(12) . . ? O11 C1 C2 117.5(11) . . ? C3 C2 C1 118.3(10) . . ? C3 C2 S1 120.9(9) . . ? C1 C2 S1 120.5(8) . . ? C2 C3 C4 132.4(11) . . ? C5 C4 O3 109.4(12) . . ? C5 C4 C3 134.0(12) . . ? O3 C4 C3 116.4(12) . . ? C4 C5 C6 107.4(13) . . ? C7 C6 C5 106.8(16) . . ? C6 C7 O3 112.7(16) . . ? C121 P1 C111 107.9(5) . . ? C121 P1 C131 103.1(5) . . ? C111 P1 C131 106.9(5) . . ? C121 P1 Au1 112.2(4) . . ? C111 P1 Au1 114.1(3) . . ? C131 P1 Au1 111.9(3) . . ? C116 C111 C112 117.8(11) . . ? C116 C111 P1 119.7(8) . . ? C112 C111 P1 122.5(8) . . ? C113 C112 C111 119.7(11) . . ? C114 C113 C112 122.3(12) . . ? C113 C114 C115 120.0(12) . . ? C114 C115 C116 120.9(11) . . ? C111 C116 C115 119.3(11) . . ? C126 C121 C122 119.0(11) . . ? C126 C121 P1 118.5(9) . . ? C122 C121 P1 122.3(9) . . ? C123 C122 C121 118.2(12) . . ? C122 C123 C124 122.1(12) . . ? C125 C124 C123 119.0(12) . . ? C124 C125 C126 121.1(13) . . ? C125 C126 C121 120.6(12) . . ? C132 C131 C136 119.7(10) . . ? C132 C131 P1 121.9(8) . . ? C136 C131 P1 118.3(8) . . ? C131 C132 C133 118.5(11) . . ? C134 C133 C132 122.1(12) . . ? C135 C134 C133 119.2(11) . . ? C134 C135 C136 121.7(12) . . ? C135 C136 C131 118.7(11) . . ? C221 P2 C211 106.3(5) . . ? C221 P2 C231 107.0(5) . . ? C211 P2 C231 105.9(5) . . ? C221 P2 Au2 107.4(4) . . ? C211 P2 Au2 114.3(3) . . ? C231 P2 Au2 115.3(4) . . ? C216 C211 C212 118.7(11) . . ? C216 C211 P2 123.4(9) . . ? C212 C211 P2 117.8(9) . . ? C211 C212 C213 123.9(12) . . ? C214 C213 C212 115.1(13) . . ? C215 C214 C213 122.3(12) . . ? C214 C215 C216 120.9(12) . . ? C211 C216 C215 119.0(12) . . ? C226 C221 C222 119.0(12) . . ? C226 C221 P2 120.9(10) . . ? C222 C221 P2 120.1(9) . . ? C223 C222 C221 123.3(12) . . ? C222 C223 C224 118.6(13) . . ? C223 C224 C225 121.6(13) . . ? C224 C225 C226 119.7(13) . . ? C221 C226 C225 117.8(13) . . ? C236 C231 C232 118.0(11) . . ? C236 C231 P2 120.0(9) . . ? C232 C231 P2 122.0(10) . . ? C233 C232 C231 121.0(15) . . ? C234 C233 C232 120.9(16) . . ? C233 C234 C235 119.3(15) . . ? C234 C235 C236 121.2(14) . . ? C231 C236 C235 119.6(13) . . ? _diffrn_measured_fraction_theta_max 0.930 _diffrn_reflns_theta_full 28.11 _diffrn_measured_fraction_theta_full 0.930 _refine_diff_density_max 2.855 _refine_diff_density_min -2.632 _refine_diff_density_rms 0.220 #===END data_8 _database_code_CSD 212123 _chemical_name_common ; mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'- bis(triphenylphosphine-1kappaP,2kappaP)-digold ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'- bis(triphenylphosphine-1kappaP,2kappaP)-digold ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H42 Au2 O4 P2 S2' _chemical_formula_weight 1166.78 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' 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 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 21.106(3) _cell_length_b 13.354(2) _cell_length_c 16.268(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.560(3) _cell_angle_gamma 90.00 _cell_volume 4264.4(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max .06 _exptl_crystal_size_mid .06 _exptl_crystal_size_min .05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.817 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2256 _exptl_absorpt_coefficient_mu 7.087 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.770330 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21094 _diffrn_reflns_av_R_equivalents 0.1183 _diffrn_reflns_av_sigmaI/netI 0.4064 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 28.05 _reflns_number_total 9146 _reflns_number_gt 2533 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. SQUEEZE program was used to correct the reflection data of the diffuse scattering due to a disorderd acetone molecule. ; _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^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9146 _refine_ls_number_parameters 372 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2542 _refine_ls_R_factor_gt 0.0625 _refine_ls_wR_factor_ref 0.1821 _refine_ls_wR_factor_gt 0.1477 _refine_ls_goodness_of_fit_ref 0.783 _refine_ls_restrained_S_all 0.783 _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 S1 S 0.2804(3) 0.7458(4) 0.0436(3) 0.0525(16) Uani 1 1 d . . . S2 S 0.1941(3) 0.7433(5) -0.1648(4) 0.082(2) Uani 1 1 d . . . O11 O 0.2732(9) 0.8688(12) 0.1920(11) 0.095(6) Uani 1 1 d . . . O12 O 0.1764(9) 0.9609(14) 0.1148(12) 0.109(7) Uani 1 1 d . . . C1 C 0.2192(13) 0.898(2) 0.1219(14) 0.067(8) Uani 1 1 d . . . C2 C 0.2169(11) 0.8308(13) 0.0385(14) 0.055(6) Uani 1 1 d . . . C3 C 0.1621(11) 0.8467(15) -0.0328(14) 0.063(7) Uani 1 1 d . . . H3 H 0.1304 0.8898 -0.0242 0.075 Uiso 1 1 calc R . . C4 C 0.1430(11) 0.8092(14) -0.1209(14) 0.055(6) Uani 1 1 d . . . C5 C 0.0788(12) 0.8144(19) -0.187(2) 0.098(10) Uani 1 1 d . . . H5 H 0.0434 0.8477 -0.1777 0.118 Uiso 1 1 calc R . . C6 C 0.0682(15) 0.768(2) -0.270(2) 0.118(12) Uani 1 1 d . . . H6 H 0.0275 0.7659 -0.3183 0.142 Uiso 1 1 calc R . . C7 C 0.1248(12) 0.7299(18) -0.2649(13) 0.076(8) Uani 1 1 d . . . H7 H 0.1292 0.6963 -0.3126 0.092 Uiso 1 1 calc R . . Au1 Au 0.32912(4) 0.69621(6) 0.19341(5) 0.0537(3) Uani 1 1 d . . . P1 P 0.39302(19) 0.6162(3) 0.3182(2) 0.0468(15) Uani 1 1 d . . . C111 C 0.44442(19) 0.6996(3) 0.4021(2) 0.063(6) Uani 1 1 d R . . C112 C 0.51398(19) 0.6829(3) 0.4435(2) 0.060(6) Uani 1 1 d R . . H112 H 0.5338 0.6266 0.4292 0.072 Uiso 1 1 calc R . . C113 C 0.55393(19) 0.7504(3) 0.5063(2) 0.078(8) Uani 1 1 d R . . H113 H 0.6005 0.7392 0.5340 0.093 Uiso 1 1 calc R . . C114 C 0.52433(19) 0.8345(3) 0.5276(2) 0.090(9) Uani 1 1 d R . . H114 H 0.5511 0.8796 0.5696 0.108 Uiso 1 1 calc R . . C115 C 0.45477(19) 0.8512(3) 0.4861(2) 0.075(8) Uani 1 1 d R . . H115 H 0.4350 0.9075 0.5004 0.091 Uiso 1 1 calc R . . C116 C 0.41482(19) 0.7837(3) 0.4234(2) 0.063(7) Uani 1 1 d R . . H116 H 0.3683 0.7949 0.3956 0.075 Uiso 1 1 calc R . . C121 C 0.34584(19) 0.5427(3) 0.3700(2) 0.047(6) Uani 1 1 d R . . C122 C 0.35902(19) 0.5512(3) 0.4599(2) 0.052(6) Uani 1 1 d R . . H122 H 0.3909 0.5973 0.4939 0.063 Uiso 1 1 calc R . . C123 C 0.32450(19) 0.4907(3) 0.4991(2) 0.090(9) Uani 1 1 d R . . H123 H 0.3333 0.4964 0.5593 0.108 Uiso 1 1 calc R . . C124 C 0.27680(19) 0.4217(3) 0.4484(2) 0.100(9) Uani 1 1 d R . . H124 H 0.2537 0.3813 0.4746 0.120 Uiso 1 1 calc R . . C125 C 0.26362(19) 0.4133(3) 0.3585(2) 0.126(12) Uani 1 1 d R . . H125 H 0.2317 0.3671 0.3245 0.151 Uiso 1 1 calc R . . C126 C 0.29814(19) 0.4738(3) 0.3192(2) 0.098(9) Uani 1 1 d R . . H126 H 0.2893 0.4681 0.2591 0.117 Uiso 1 1 calc R . . C131 C 0.45072(19) 0.5274(3) 0.2962(2) 0.041(5) Uani 1 1 d R . . C132 C 0.47725(19) 0.5489(3) 0.2316(2) 0.071(7) Uani 1 1 d R . . H132 H 0.4637 0.6065 0.1975 0.085 Uiso 1 1 calc R . . C133 C 0.52407(19) 0.4842(3) 0.2180(2) 0.086(8) Uani 1 1 d R . . H133 H 0.5418 0.4986 0.1748 0.103 Uiso 1 1 calc R . . C134 C 0.54438(19) 0.3981(3) 0.2690(2) 0.077(8) Uani 1 1 d R . . H134 H 0.5757 0.3549 0.2599 0.093 Uiso 1 1 calc R . . C135 C 0.51785(19) 0.3767(3) 0.3336(2) 0.062(7) Uani 1 1 d R . . H135 H 0.5314 0.3191 0.3677 0.074 Uiso 1 1 calc R . . C136 C 0.47103(19) 0.4413(3) 0.3472(2) 0.067(7) Uani 1 1 d R . . H136 H 0.4533 0.4270 0.3904 0.080 Uiso 1 1 calc R . . Au2 Au 0.22595(5) 0.59146(6) 0.03534(6) 0.0608(3) Uani 1 1 d . . . P2 P 0.1787(2) 0.4372(3) 0.0222(3) 0.0555(17) Uani 1 1 d . . . C211 C 0.1484(2) 0.3923(3) -0.0918(3) 0.048(6) Uani 1 1 d R . . C212 C 0.1399(2) 0.2908(3) -0.1119(3) 0.094(9) Uani 1 1 d R . . H212 H 0.1501 0.2438 -0.0667 0.112 Uiso 1 1 calc R . . C213 C 0.1162(2) 0.2597(3) -0.1996(3) 0.114(11) Uani 1 1 d R . . H213 H 0.1105 0.1918 -0.2130 0.137 Uiso 1 1 calc R . . C214 C 0.1009(2) 0.3300(3) -0.2671(3) 0.089(10) Uani 1 1 d R . . H214 H 0.0851 0.3092 -0.3257 0.107 Uiso 1 1 calc R . . C215 C 0.1094(2) 0.4315(3) -0.2470(3) 0.088(9) Uani 1 1 d R . . H215 H 0.0992 0.4785 -0.2921 0.105 Uiso 1 1 calc R . . C216 C 0.1332(2) 0.4626(3) -0.1593(3) 0.068(7) Uani 1 1 d R . . H216 H 0.1388 0.5305 -0.1458 0.081 Uiso 1 1 calc R . . C221 C 0.2395(2) 0.3468(3) 0.0841(3) 0.057(7) Uani 1 1 d R . . C222 C 0.3080(2) 0.3630(3) 0.1000(3) 0.073(7) Uani 1 1 d R . . H222 H 0.3215 0.4200 0.0778 0.087 Uiso 1 1 calc R . . C223 C 0.3565(2) 0.2941(3) 0.1491(3) 0.078(7) Uani 1 1 d R . . H223 H 0.4024 0.3049 0.1598 0.094 Uiso 1 1 calc R . . C224 C 0.3364(2) 0.2089(3) 0.1823(3) 0.092(9) Uani 1 1 d R . . H224 H 0.3689 0.1628 0.2152 0.111 Uiso 1 1 calc R . . C225 C 0.2679(2) 0.1927(3) 0.1664(3) 0.092(8) Uani 1 1 d R . . H225 H 0.2544 0.1357 0.1886 0.111 Uiso 1 1 calc R . . C226 C 0.2194(2) 0.2616(3) 0.1172(3) 0.070(7) Uani 1 1 d R . . H226 H 0.1735 0.2508 0.1065 0.084 Uiso 1 1 calc R . . C231 C 0.1058(2) 0.4250(3) 0.0589(3) 0.078(8) Uani 1 1 d R . . C232 C 0.1061(2) 0.4766(3) 0.1332(3) 0.097(9) Uani 1 1 d R . . H232 H 0.1417 0.5199 0.1627 0.117 Uiso 1 1 calc R . . C233 C 0.0530(2) 0.4636(3) 0.1636(3) 0.125(14) Uani 1 1 d R . . H233 H 0.0532 0.4982 0.2133 0.150 Uiso 1 1 calc R . . C234 C -0.0003(2) 0.3989(3) 0.1196(3) 0.135(16) Uani 1 1 d R . . H234 H -0.0357 0.3902 0.1399 0.162 Uiso 1 1 calc R . . C235 C -0.0005(2) 0.3473(3) 0.0453(3) 0.148(15) Uani 1 1 d R . . H235 H -0.0362 0.3040 0.0159 0.178 Uiso 1 1 calc R . . C236 C 0.0525(2) 0.3603(3) 0.0149(3) 0.094(9) Uani 1 1 d R . . H236 H 0.0523 0.3258 -0.0348 0.112 Uiso 1 1 calc R . . O1M O 0.3379(10) 1.0036(13) 0.3247(13) 0.101(6) Uani 1 1 d . . . H1M H 0.3402 0.9428 0.3188 0.152 Uiso 1 1 calc R . . C1M C 0.3030(13) 1.022(3) 0.3730(19) 0.135(14) Uani 1 1 d . . . H1M1 H 0.3069 0.9665 0.4122 0.202 Uiso 1 1 calc R . . H1M2 H 0.2561 1.0313 0.3360 0.202 Uiso 1 1 calc R . . H1M3 H 0.3200 1.0814 0.4070 0.202 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 S1 0.069(4) 0.046(3) 0.035(3) 0.002(3) 0.010(3) 0.010(3) S2 0.093(5) 0.091(5) 0.056(4) 0.004(4) 0.021(4) 0.014(4) O11 0.139(16) 0.086(12) 0.067(12) -0.028(10) 0.046(12) 0.017(11) O12 0.117(17) 0.111(15) 0.093(14) 0.003(12) 0.034(12) 0.052(12) C1 0.07(2) 0.09(2) 0.023(13) 0.013(15) 0.006(14) -0.028(16) C2 0.065(16) 0.048(13) 0.047(14) 0.014(12) 0.014(13) 0.012(11) C3 0.067(17) 0.065(15) 0.052(16) -0.009(13) 0.019(14) 0.023(13) C4 0.065(16) 0.037(11) 0.059(15) 0.019(13) 0.016(13) 0.006(12) C5 0.056(18) 0.08(2) 0.13(3) 0.020(19) -0.003(18) 0.013(15) C6 0.08(2) 0.11(2) 0.12(3) -0.03(2) -0.02(2) 0.035(19) C7 0.074(18) 0.11(2) 0.031(13) -0.007(14) 0.003(13) 0.003(16) Au1 0.0602(6) 0.0462(5) 0.0421(5) 0.0072(5) 0.0041(4) -0.0005(5) P1 0.057(4) 0.043(3) 0.033(3) 0.002(3) 0.008(3) 0.007(3) C111 0.080(17) 0.061(14) 0.042(13) 0.001(13) 0.014(12) -0.009(14) C112 0.070(16) 0.066(15) 0.035(13) -0.009(12) 0.009(12) -0.001(13) C113 0.072(17) 0.084(17) 0.061(17) -0.022(14) 0.007(14) -0.010(14) C114 0.14(3) 0.085(19) 0.060(18) -0.032(15) 0.054(18) -0.052(18) C115 0.076(18) 0.075(16) 0.070(18) -0.033(14) 0.021(15) -0.004(15) C116 0.089(18) 0.043(13) 0.054(15) 0.003(12) 0.026(13) 0.008(12) C121 0.039(13) 0.036(11) 0.067(15) 0.002(11) 0.021(12) 0.003(10) C122 0.077(17) 0.046(12) 0.047(14) 0.016(11) 0.039(13) -0.003(11) C123 0.13(2) 0.087(19) 0.055(17) -0.014(15) 0.034(16) -0.003(17) C124 0.12(2) 0.14(3) 0.057(18) 0.041(19) 0.055(17) 0.04(2) C125 0.11(2) 0.14(3) 0.11(2) 0.01(2) 0.03(2) -0.10(2) C126 0.09(2) 0.14(2) 0.052(16) -0.025(17) 0.009(15) -0.055(18) C131 0.035(12) 0.043(11) 0.034(12) -0.007(10) 0.003(10) 0.006(10) C132 0.12(2) 0.048(13) 0.094(19) 0.000(13) 0.092(17) -0.018(14) C133 0.084(19) 0.12(2) 0.079(19) -0.005(17) 0.058(16) 0.036(17) C134 0.079(18) 0.060(15) 0.068(18) -0.035(14) -0.003(14) 0.019(14) C135 0.073(17) 0.063(15) 0.060(16) 0.011(13) 0.037(13) 0.011(13) C136 0.078(17) 0.067(15) 0.051(15) 0.000(13) 0.019(13) 0.025(13) Au2 0.0858(7) 0.0397(5) 0.0453(5) -0.0001(5) 0.0105(5) 0.0017(5) P2 0.077(5) 0.049(3) 0.038(3) -0.001(3) 0.018(3) -0.002(3) C211 0.050(14) 0.043(13) 0.044(13) 0.012(11) 0.010(11) 0.002(11) C212 0.09(2) 0.076(17) 0.10(2) -0.042(17) 0.018(16) 0.000(16) C213 0.15(3) 0.09(2) 0.08(2) -0.030(17) 0.008(19) 0.040(18) C214 0.053(16) 0.12(2) 0.069(17) -0.081(17) -0.009(13) 0.024(15) C215 0.082(19) 0.14(2) 0.022(13) -0.014(15) 0.000(12) -0.009(17) C216 0.042(14) 0.071(15) 0.089(19) -0.014(15) 0.021(14) -0.012(12) C221 0.088(18) 0.040(12) 0.035(13) -0.004(10) 0.014(13) 0.013(13) C222 0.081(18) 0.049(14) 0.080(19) 0.007(13) 0.020(16) 0.016(13) C223 0.055(16) 0.12(2) 0.065(17) -0.015(17) 0.027(13) -0.016(16) C224 0.10(2) 0.13(2) 0.075(18) 0.045(18) 0.059(17) 0.06(2) C225 0.12(2) 0.065(16) 0.10(2) 0.033(16) 0.050(19) 0.012(18) C226 0.068(17) 0.059(14) 0.082(18) 0.023(13) 0.027(14) 0.030(13) C231 0.14(2) 0.048(14) 0.037(14) 0.009(12) 0.023(15) 0.048(15) C232 0.13(2) 0.089(19) 0.074(19) 0.001(16) 0.036(18) 0.065(18) C233 0.17(3) 0.14(3) 0.13(3) 0.06(2) 0.14(3) 0.09(3) C234 0.06(2) 0.12(3) 0.22(4) 0.10(3) 0.05(2) 0.054(19) C235 0.17(3) 0.12(3) 0.19(4) 0.03(3) 0.11(3) 0.06(2) C236 0.13(3) 0.087(19) 0.08(2) -0.002(16) 0.051(19) 0.022(18) O1M 0.112(15) 0.099(13) 0.087(15) -0.005(13) 0.030(12) 0.011(13) C1M 0.10(2) 0.23(4) 0.11(3) -0.02(3) 0.08(2) -0.04(2) _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 S1 C2 1.73(2) . ? S1 Au2 2.339(5) . ? S1 Au1 2.365(5) . ? S2 C4 1.74(2) . ? S2 C7 1.75(2) . ? S2 Au2 3.682(6) . ? O11 C1 1.34(2) . ? O11 Au1 2.586(15) . ? O12 C1 1.21(3) . ? C1 C2 1.61(3) . ? C2 C3 1.32(2) . ? C3 C4 1.43(3) . ? C4 C5 1.39(3) . ? C5 C6 1.42(3) . ? C6 C7 1.27(3) . ? Au1 P1 2.252(4) . ? Au1 Au2 3.0325(12) . ? P1 C111 1.7863 . ? P1 C121 1.8104 . ? P1 C131 1.8267 . ? C111 C112 1.3900 . ? C111 C116 1.3900 . ? C112 C113 1.3900 . ? C113 C114 1.3900 . ? C114 C115 1.3900 . ? C115 C116 1.3900 . ? C121 C122 1.3900 . ? C121 C126 1.3900 . ? C122 C123 1.3900 . ? C123 C124 1.3900 . ? C124 C125 1.3900 . ? C125 C126 1.3900 . ? C131 C132 1.3900 . ? C131 C136 1.3900 . ? C132 C133 1.3900 . ? C133 C134 1.3900 . ? C134 C135 1.3900 . ? C135 C136 1.3900 . ? Au2 P2 2.265(4) . ? P2 C221 1.7794 . ? P2 C211 1.8262 . ? P2 C231 1.8511 . ? C211 C212 1.3900 . ? C211 C216 1.3900 . ? C212 C213 1.3900 . ? C213 C214 1.3900 . ? C214 C215 1.3900 . ? C215 C216 1.3900 . ? C221 C222 1.3900 . ? C221 C226 1.3900 . ? C222 C223 1.3900 . ? C223 C224 1.3900 . ? C224 C225 1.3900 . ? C225 C226 1.3900 . ? C231 C232 1.3900 . ? C231 C236 1.3900 . ? C232 C233 1.3900 . ? C233 C234 1.3900 . ? C234 C235 1.3900 . ? C235 C236 1.3900 . ? O1M C1M 1.28(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 C2 S1 Au2 102.7(7) . . ? C2 S1 Au1 105.6(8) . . ? Au2 S1 Au1 80.27(16) . . ? C4 S2 C7 90.1(11) . . ? C4 S2 Au2 81.6(7) . . ? C7 S2 Au2 125.7(8) . . ? C1 O11 Au1 120.5(16) . . ? O12 C1 O11 131(2) . . ? O12 C1 C2 121(2) . . ? O11 C1 C2 108(2) . . ? C3 C2 C1 113.3(19) . . ? C3 C2 S1 124.0(18) . . ? C1 C2 S1 122.7(17) . . ? C2 C3 C4 131(2) . . ? C5 C4 C3 127(2) . . ? C5 C4 S2 106.4(19) . . ? C3 C4 S2 127.0(16) . . ? C4 C5 C6 119(3) . . ? C7 C6 C5 107(3) . . ? C6 C7 S2 117(2) . . ? P1 Au1 S1 162.12(17) . . ? P1 Au1 O11 123.4(4) . . ? S1 Au1 O11 73.6(4) . . ? P1 Au1 Au2 123.44(10) . . ? S1 Au1 Au2 49.50(13) . . ? O11 Au1 Au2 102.7(4) . . ? C111 P1 C121 105.5 . . ? C111 P1 C131 107.0 . . ? C121 P1 C131 105.1 . . ? C111 P1 Au1 112.74(10) . . ? C121 P1 Au1 115.26(11) . . ? C131 P1 Au1 110.63(11) . . ? C112 C111 C116 120.0 . . ? C112 C111 P1 120.5 . . ? C116 C111 P1 119.5 . . ? C113 C112 C111 120.0 . . ? C112 C113 C114 120.0 . . ? C113 C114 C115 120.0 . . ? C114 C115 C116 120.0 . . ? C115 C116 C111 120.0 . . ? C122 C121 C126 120.0 . . ? C122 C121 P1 120.9 . . ? C126 C121 P1 119.0 . . ? C123 C122 C121 120.0 . . ? C122 C123 C124 120.0 . . ? C125 C124 C123 120.0 . . ? C126 C125 C124 120.0 . . ? C125 C126 C121 120.0 . . ? C132 C131 C136 120.0 . . ? C132 C131 P1 119.8 . . ? C136 C131 P1 120.1 . . ? C133 C132 C131 120.0 . . ? C132 C133 C134 120.0 . . ? C133 C134 C135 120.0 . . ? C136 C135 C134 120.0 . . ? C135 C136 C131 120.0 . . ? P2 Au2 S1 175.53(19) . . ? P2 Au2 Au1 130.83(11) . . ? S1 Au2 Au1 50.24(12) . . ? P2 Au2 S2 119.12(15) . . ? S1 Au2 S2 59.45(16) . . ? Au1 Au2 S2 109.67(11) . . ? C221 P2 C211 105.2 . . ? C221 P2 C231 105.7 . . ? C211 P2 C231 106.1 . . ? C221 P2 Au2 111.25(10) . . ? C211 P2 Au2 111.84(11) . . ? C231 P2 Au2 116.03(11) . . ? C212 C211 C216 120.0 . . ? C212 C211 P2 121.7 . . ? C216 C211 P2 118.3 . . ? C211 C212 C213 120.0 . . ? C214 C213 C212 120.0 . . ? C213 C214 C215 120.0 . . ? C214 C215 C216 120.0 . . ? C215 C216 C211 120.0 . . ? C222 C221 C226 120.0 . . ? C222 C221 P2 119.0 . . ? C226 C221 P2 121.0 . . ? C221 C222 C223 120.0 . . ? C224 C223 C222 120.0 . . ? C223 C224 C225 120.0 . . ? C224 C225 C226 120.0 . . ? C225 C226 C221 120.0 . . ? C232 C231 C236 120.0 . . ? C232 C231 P2 119.9 . . ? C236 C231 P2 120.0 . . ? C233 C232 C231 120.0 . . ? C232 C233 C234 120.0 . . ? C233 C234 C235 120.0 . . ? C234 C235 C236 120.0 . . ? C235 C236 C231 120.0 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1M H1M O11 0.82 2.26 2.76(2) 119.7 . C133 H133 O1M 0.93 2.54 3.24(2) 133.1 2_645 _diffrn_measured_fraction_theta_max 0.884 _diffrn_reflns_theta_full 28.05 _diffrn_measured_fraction_theta_full 0.884 _refine_diff_density_max 1.192 _refine_diff_density_min -1.135 _refine_diff_density_rms 0.206 #===END data_9 _database_code_CSD 212124 _chemical_name_common ; mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'- bis(triphenylphosphine-1kappaP,2kappaP)-digold ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'- bis(triphenylphosphine-1kappaP,2kappaP)-digold ; _chemical_formula_moiety ? _chemical_formula_sum 'C47 H44 Au2 O4 P2 S' _chemical_formula_weight 1160.76 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' 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 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 21.6565(12) _cell_length_b 13.3177(7) _cell_length_c 16.1683(9) _cell_angle_alpha 90.00 _cell_angle_beta 110.8850(10) _cell_angle_gamma 90.00 _cell_volume 4356.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max .25 _exptl_crystal_size_mid .22 _exptl_crystal_size_min .10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.770 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2248 _exptl_absorpt_coefficient_mu 6.890 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.445828 _exptl_absorpt_correction_T_max 1.000000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24708 _diffrn_reflns_av_R_equivalents 0.0945 _diffrn_reflns_av_sigmaI/netI 0.1109 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 28.02 _reflns_number_total 9848 _reflns_number_gt 5866 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9848 _refine_ls_number_parameters 503 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0882 _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.0992 _refine_ls_wR_factor_gt 0.0908 _refine_ls_goodness_of_fit_ref 0.869 _refine_ls_restrained_S_all 0.869 _refine_ls_shift/su_max 0.044 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.665407(14) 0.19676(2) 0.35329(2) 0.04080(9) Uani 1 d . . . P1 P 0.60394(9) 0.11696(15) 0.41935(12) 0.0372(5) Uani 1 d . . . C111 C 0.5509(4) 0.2022(6) 0.4524(4) 0.0389(18) Uani 1 d . . . C112 C 0.4836(4) 0.1851(6) 0.4295(5) 0.047(2) Uani 1 d . . . H112 H 0.4648 0.1277 0.3977 0.056 Uiso 1 calc R . . C113 C 0.4442(4) 0.2522(8) 0.4533(6) 0.061(2) Uani 1 d . . . H113 H 0.3991 0.2403 0.4379 0.073 Uiso 1 calc R . . C114 C 0.4727(5) 0.3373(8) 0.5003(6) 0.065(3) Uani 1 d . . . H114 H 0.4466 0.3834 0.5162 0.078 Uiso 1 calc R . . C115 C 0.5397(5) 0.3545(7) 0.5238(6) 0.066(3) Uani 1 d . . . H115 H 0.5589 0.4114 0.5560 0.079 Uiso 1 calc R . . C116 C 0.5773(4) 0.2871(6) 0.4994(5) 0.052(2) Uani 1 d . . . H116 H 0.6224 0.2992 0.5151 0.062 Uiso 1 calc R . . C121 C 0.6496(4) 0.0429(6) 0.5168(5) 0.0388(18) Uani 1 d . . . C122 C 0.6376(4) 0.0507(7) 0.5941(5) 0.049(2) Uani 1 d . . . H122 H 0.6067 0.0967 0.5989 0.059 Uiso 1 calc R . . C123 C 0.6715(5) -0.0100(7) 0.6647(5) 0.061(2) Uani 1 d . . . H123 H 0.6632 -0.0048 0.7171 0.073 Uiso 1 calc R . . C124 C 0.7178(5) -0.0783(8) 0.6589(7) 0.079(3) Uani 1 d . . . H124 H 0.7404 -0.1188 0.7070 0.095 Uiso 1 calc R . . C125 C 0.7301(5) -0.0859(9) 0.5815(7) 0.092(4) Uani 1 d . . . H125 H 0.7602 -0.1327 0.5760 0.110 Uiso 1 calc R . . C126 C 0.6969(4) -0.0227(7) 0.5117(6) 0.065(3) Uani 1 d . . . H126 H 0.7068 -0.0249 0.4603 0.078 Uiso 1 calc R . . C131 C 0.5493(3) 0.0290(6) 0.3438(5) 0.0376(18) Uani 1 d . . . C132 C 0.5304(4) -0.0600(6) 0.3729(5) 0.0441(19) Uani 1 d . . . H132 H 0.5483 -0.0768 0.4326 0.053 Uiso 1 calc R . . C133 C 0.4859(4) -0.1232(7) 0.3148(6) 0.056(2) Uani 1 d . . . H133 H 0.4739 -0.1826 0.3354 0.067 Uiso 1 calc R . . C134 C 0.4586(4) -0.0996(7) 0.2259(6) 0.055(2) Uani 1 d . . . H134 H 0.4279 -0.1423 0.1869 0.066 Uiso 1 calc R . . C135 C 0.4768(5) -0.0145(8) 0.1963(6) 0.068(3) Uani 1 d . . . H135 H 0.4587 0.0016 0.1365 0.082 Uiso 1 calc R . . C136 C 0.5220(4) 0.0489(7) 0.2541(5) 0.059(2) Uani 1 d . . . H136 H 0.5346 0.1069 0.2322 0.071 Uiso 1 calc R . . Au2 Au 0.770119(16) 0.09630(2) 0.29745(2) 0.04421(10) Uani 1 d . . . P2 P 0.81652(10) -0.05658(16) 0.33252(13) 0.0412(5) Uani 1 d . . . C211 C 0.7563(4) -0.1500(6) 0.3376(5) 0.0421(19) Uani 1 d . . . C212 C 0.7742(5) -0.2333(7) 0.3902(6) 0.057(2) Uani 1 d . . . H212 H 0.8183 -0.2438 0.4246 0.068 Uiso 1 calc R . . C213 C 0.7271(6) -0.3019(9) 0.3925(7) 0.084(3) Uani 1 d . . . H213 H 0.7396 -0.3584 0.4284 0.101 Uiso 1 calc R . . C214 C 0.6627(6) -0.2868(9) 0.3424(8) 0.075(3) Uani 1 d . . . H214 H 0.6313 -0.3338 0.3436 0.090 Uiso 1 calc R . . C215 C 0.6430(5) -0.2023(9) 0.2892(7) 0.073(3) Uani 1 d . . . H215 H 0.5986 -0.1920 0.2558 0.088 Uiso 1 calc R . . C216 C 0.6905(4) -0.1330(7) 0.2864(5) 0.052(2) Uani 1 d . . . H216 H 0.6782 -0.0762 0.2507 0.062 Uiso 1 calc R . . C221 C 0.8829(4) -0.0639(6) 0.4400(5) 0.0420(19) Uani 1 d . . . C222 C 0.8753(5) -0.0082(7) 0.5091(6) 0.067(3) Uani 1 d . . . H222 H 0.8376 0.0307 0.4991 0.080 Uiso 1 calc R . . C223 C 0.9238(6) -0.0111(9) 0.5919(7) 0.083(3) Uani 1 d . . . H223 H 0.9200 0.0274 0.6379 0.099 Uiso 1 calc R . . C225 C 0.9859(5) -0.1277(8) 0.5389(7) 0.072(3) Uani 1 d . . . H225 H 1.0230 -0.1680 0.5498 0.087 Uiso 1 calc R . . C226 C 0.9376(4) -0.1229(7) 0.4557(6) 0.058(2) Uani 1 d . . . H226 H 0.9424 -0.1602 0.4096 0.069 Uiso 1 calc R . . C231 C 0.8494(4) -0.1031(6) 0.2498(5) 0.0425(19) Uani 1 d . . . C232 C 0.8696(4) -0.0299(7) 0.2019(5) 0.053(2) Uani 1 d . . . H232 H 0.8675 0.0382 0.2137 0.063 Uiso 1 calc R . . C233 C 0.8927(5) -0.0621(9) 0.1366(6) 0.071(3) Uani 1 d . . . H233 H 0.9059 -0.0150 0.1037 0.085 Uiso 1 calc R . . C234 C 0.8964(5) -0.1604(10) 0.1205(7) 0.077(3) Uani 1 d . . . H234 H 0.9115 -0.1804 0.0759 0.092 Uiso 1 calc R . . C235 C 0.8780(5) -0.2327(8) 0.1692(7) 0.076(3) Uani 1 d . . . H235 H 0.8824 -0.3007 0.1596 0.091 Uiso 1 calc R . . C236 C 0.8529(4) -0.2007(7) 0.2327(6) 0.058(2) Uani 1 d . . . H236 H 0.8383 -0.2480 0.2639 0.069 Uiso 1 calc R . . C224 C 0.9774(6) -0.0714(10) 0.6053(7) 0.088(4) Uani 1 d . . . H224 H 1.0096 -0.0746 0.6617 0.105 Uiso 1 calc R . . S1 S 0.71569(9) 0.24882(15) 0.25325(12) 0.0398(4) Uani 1 d . . . O11 O 0.7123(3) 0.3794(5) 0.3985(4) 0.0660(18) Uani 1 d . . . O12 O 0.8035(3) 0.4671(5) 0.4200(4) 0.0708(19) Uani 1 d . . . C1 C 0.7635(4) 0.4013(7) 0.3835(5) 0.049(2) Uani 1 d . . . C2 C 0.7757(4) 0.3371(6) 0.3118(4) 0.0411(19) Uani 1 d . . . C3 C 0.8315(4) 0.3538(7) 0.2941(5) 0.050(2) Uani 1 d . . . H3 H 0.8606 0.4003 0.3306 0.060 Uiso 1 calc R . . C4 C 0.8527(4) 0.3090(6) 0.2253(5) 0.046(2) Uani 1 d . . . C5 C 0.8093(4) 0.2891(8) 0.1398(5) 0.064(3) Uani 1 d . . . H5 H 0.7647 0.3045 0.1234 0.077 Uiso 1 calc R . . C6 C 0.8335(5) 0.2461(9) 0.0796(7) 0.085(3) Uani 1 d . . . H6 H 0.8041 0.2303 0.0233 0.102 Uiso 1 calc R . . C7 C 0.8992(6) 0.2261(9) 0.1001(8) 0.083(3) Uani 1 d . . . H7 H 0.9143 0.1991 0.0578 0.100 Uiso 1 calc R . . C8 C 0.9412(5) 0.2457(9) 0.1812(7) 0.079(3) Uani 1 d . . . H8 H 0.9856 0.2293 0.1964 0.095 Uiso 1 calc R . . C9 C 0.9192(5) 0.2912(8) 0.2445(6) 0.073(3) Uani 1 d . . . H9 H 0.9496 0.3093 0.2995 0.088 Uiso 1 calc R . . O1M O 0.6556(3) 0.5087(5) 0.4823(4) 0.0647(18) Uani 1 d . . . H1M H 0.676(4) 0.459(6) 0.461(5) 0.05(2) Uiso 1 d . . . C1M C 0.6998(5) 0.5236(10) 0.5644(6) 0.100(4) Uani 1 d . . . H1M1 H 0.7356 0.5639 0.5611 0.150 Uiso 1 calc R . . H1M2 H 0.7166 0.4601 0.5910 0.150 Uiso 1 calc R . . H1M3 H 0.6787 0.5576 0.5996 0.150 Uiso 1 calc R . . O2M O 0.8888(7) 0.6021(9) 0.3930(8) 0.165(4) Uiso 1 d D . . H2M H 0.8636 0.5589 0.4019 0.9(5) Uiso 1 d . . . C2MA C 0.9449(12) 0.562(2) 0.4385(18) 0.132(8) Uiso 0.50 d PD . . H2M1 H 0.9436 0.5383 0.4939 0.198 Uiso 0.50 calc PR . . H2M2 H 0.9793 0.6113 0.4494 0.198 Uiso 0.50 calc PR . . H2M3 H 0.9536 0.5068 0.4060 0.198 Uiso 0.50 calc PR . . C2MB C 0.9413(12) 0.573(2) 0.378(2) 0.132(8) Uiso 0.50 d PD . . H2M4 H 0.9633 0.6301 0.3655 0.198 Uiso 0.50 calc PR . . H2M5 H 0.9285 0.5279 0.3284 0.198 Uiso 0.50 calc PR . . H2M6 H 0.9706 0.5387 0.4294 0.198 Uiso 0.50 calc PR . . 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 0.03410(16) 0.04928(19) 0.04329(17) 0.00474(16) 0.01905(13) -0.00051(16) P1 0.0328(10) 0.0442(12) 0.0375(11) -0.0015(9) 0.0161(9) -0.0005(10) C111 0.038(4) 0.051(5) 0.031(4) 0.004(4) 0.016(3) 0.003(4) C112 0.043(5) 0.052(5) 0.049(5) -0.009(4) 0.021(4) -0.004(4) C113 0.041(5) 0.079(7) 0.065(6) 0.008(6) 0.023(5) 0.011(5) C114 0.078(7) 0.064(6) 0.064(6) 0.007(5) 0.037(6) 0.028(6) C115 0.075(7) 0.061(6) 0.066(6) -0.016(5) 0.032(5) 0.004(6) C116 0.052(5) 0.050(5) 0.053(5) -0.006(4) 0.020(4) 0.002(5) C121 0.035(4) 0.047(4) 0.034(4) 0.004(4) 0.012(3) -0.004(4) C122 0.045(5) 0.068(6) 0.034(4) 0.000(4) 0.014(4) -0.001(5) C123 0.067(6) 0.074(6) 0.032(5) 0.001(5) 0.007(4) -0.012(6) C124 0.069(7) 0.098(9) 0.056(6) 0.020(6) 0.006(5) 0.016(7) C125 0.079(7) 0.124(10) 0.072(7) 0.037(7) 0.027(6) 0.063(8) C126 0.061(6) 0.087(7) 0.049(5) 0.001(5) 0.021(5) 0.025(6) C131 0.032(4) 0.050(5) 0.036(4) 0.004(4) 0.019(3) 0.009(4) C132 0.055(5) 0.045(5) 0.036(4) -0.010(4) 0.021(4) -0.005(4) C133 0.052(5) 0.057(6) 0.068(6) -0.009(5) 0.031(5) -0.022(5) C134 0.035(5) 0.072(6) 0.053(6) -0.018(5) 0.008(4) -0.011(5) C135 0.074(7) 0.077(7) 0.036(5) -0.006(5) -0.002(4) -0.019(6) C136 0.062(6) 0.064(6) 0.038(5) 0.004(5) 0.001(4) -0.010(5) Au2 0.04785(19) 0.04350(18) 0.04678(19) -0.00014(16) 0.02361(15) 0.00288(17) P2 0.0390(11) 0.0465(12) 0.0410(12) -0.0008(10) 0.0179(9) 0.0013(11) C211 0.041(5) 0.049(5) 0.040(4) 0.005(4) 0.019(4) 0.005(4) C212 0.053(5) 0.057(5) 0.065(6) 0.007(5) 0.026(5) -0.001(5) C213 0.102(9) 0.076(7) 0.089(8) -0.002(7) 0.052(7) -0.022(8) C214 0.067(7) 0.075(8) 0.094(8) -0.015(7) 0.040(6) -0.028(7) C215 0.044(5) 0.104(9) 0.076(7) -0.026(7) 0.027(5) -0.016(6) C216 0.045(5) 0.066(6) 0.047(5) -0.001(4) 0.019(4) 0.001(5) C221 0.040(4) 0.040(4) 0.042(5) 0.000(4) 0.011(4) -0.011(4) C222 0.082(7) 0.071(6) 0.060(6) -0.012(6) 0.041(6) -0.015(6) C223 0.107(9) 0.083(8) 0.053(7) -0.001(6) 0.023(7) -0.018(8) C225 0.046(6) 0.083(7) 0.076(7) 0.022(6) 0.005(5) -0.006(6) C226 0.052(6) 0.059(6) 0.060(6) 0.000(5) 0.017(5) -0.004(5) C231 0.031(4) 0.054(5) 0.040(4) -0.009(4) 0.010(3) -0.002(4) C232 0.055(5) 0.056(5) 0.052(5) 0.004(4) 0.025(4) 0.007(5) C233 0.074(7) 0.094(8) 0.058(6) 0.008(6) 0.038(5) 0.006(7) C234 0.057(6) 0.117(10) 0.064(7) -0.024(7) 0.030(5) 0.001(7) C235 0.068(7) 0.072(7) 0.096(8) -0.041(6) 0.040(6) -0.012(6) C236 0.052(5) 0.066(6) 0.062(6) -0.011(5) 0.029(5) -0.001(5) C224 0.088(9) 0.108(10) 0.045(6) 0.004(7) -0.005(6) -0.043(8) S1 0.0361(10) 0.0473(11) 0.0374(10) 0.0037(9) 0.0150(8) -0.0028(10) O11 0.058(4) 0.089(5) 0.065(4) -0.023(4) 0.039(3) -0.015(4) O12 0.078(5) 0.075(5) 0.072(4) -0.025(4) 0.041(4) -0.027(4) C1 0.055(5) 0.056(5) 0.040(5) -0.001(4) 0.022(4) 0.002(5) C2 0.039(4) 0.053(5) 0.027(4) 0.005(4) 0.006(3) 0.005(4) C3 0.030(4) 0.067(6) 0.047(5) -0.002(4) 0.006(4) -0.004(4) C4 0.045(5) 0.053(5) 0.047(5) 0.008(4) 0.026(4) 0.008(4) C5 0.049(5) 0.101(8) 0.047(5) -0.010(5) 0.023(4) -0.010(6) C6 0.077(7) 0.119(10) 0.065(7) -0.016(7) 0.033(6) -0.028(8) C7 0.089(8) 0.099(9) 0.086(8) -0.020(7) 0.061(7) -0.005(8) C8 0.058(6) 0.115(9) 0.079(8) 0.009(7) 0.042(6) 0.022(7) C9 0.054(6) 0.102(8) 0.070(6) 0.002(6) 0.029(5) 0.001(6) O1M 0.056(4) 0.087(5) 0.051(4) -0.006(4) 0.019(3) 0.011(4) C1M 0.069(7) 0.167(13) 0.048(6) -0.022(8) 0.001(5) 0.000(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 P1 2.2484(18) . ? Au1 S1 2.3534(17) . ? Au1 O11 2.637(6) . ? Au1 Au2 3.0344(4) . ? P1 C131 1.799(8) . ? P1 C121 1.823(8) . ? P1 C111 1.826(7) . ? C111 C116 1.368(10) . ? C111 C112 1.389(10) . ? C112 C113 1.382(11) . ? C113 C114 1.381(13) . ? C114 C115 1.382(12) . ? C115 C116 1.361(11) . ? C121 C122 1.368(9) . ? C121 C126 1.370(10) . ? C122 C123 1.377(11) . ? C123 C124 1.381(12) . ? C124 C125 1.373(12) . ? C125 C126 1.386(12) . ? C131 C136 1.382(10) . ? C131 C132 1.389(10) . ? C132 C133 1.369(11) . ? C133 C134 1.382(11) . ? C134 C135 1.342(12) . ? C135 C136 1.377(11) . ? Au2 P2 2.252(2) . ? Au2 S1 2.329(2) . ? P2 C221 1.821(8) . ? P2 C211 1.826(8) . ? P2 C231 1.833(7) . ? C211 C212 1.366(11) . ? C211 C216 1.389(11) . ? C212 C213 1.379(12) . ? C213 C214 1.355(15) . ? C214 C215 1.388(14) . ? C215 C216 1.395(12) . ? C221 C226 1.369(11) . ? C221 C222 1.399(11) . ? C222 C223 1.376(13) . ? C223 C224 1.365(14) . ? C225 C224 1.375(14) . ? C225 C226 1.380(12) . ? C231 C236 1.337(11) . ? C231 C232 1.407(11) . ? C232 C233 1.389(11) . ? C233 C234 1.343(14) . ? C234 C235 1.390(14) . ? C235 C236 1.388(11) . ? S1 C2 1.758(8) . ? O11 C1 1.251(9) . ? O12 C1 1.225(10) . ? C1 C2 1.537(10) . ? C2 C3 1.357(10) . ? C3 C4 1.471(10) . ? C4 C9 1.381(11) . ? C4 C5 1.392(11) . ? C5 C6 1.383(12) . ? C6 C7 1.367(14) . ? C7 C8 1.328(14) . ? C8 C9 1.411(12) . ? O1M C1M 1.346(10) . ? O2M C2MA 1.290(17) . ? O2M C2MB 1.302(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 S1 164.37(7) . . ? P1 Au1 O11 122.61(12) . . ? S1 Au1 O11 72.06(12) . . ? P1 Au1 Au2 124.38(5) . . ? S1 Au1 Au2 49.26(5) . . ? O11 Au1 Au2 103.56(11) . . ? C131 P1 C121 104.9(4) . . ? C131 P1 C111 105.9(3) . . ? C121 P1 C111 106.7(3) . . ? C131 P1 Au1 110.1(2) . . ? C121 P1 Au1 115.8(2) . . ? C111 P1 Au1 112.7(2) . . ? C116 C111 C112 118.4(7) . . ? C116 C111 P1 119.6(6) . . ? C112 C111 P1 122.0(6) . . ? C113 C112 C111 120.8(8) . . ? C114 C113 C112 119.0(8) . . ? C113 C114 C115 120.5(9) . . ? C116 C115 C114 119.3(9) . . ? C115 C116 C111 122.0(8) . . ? C122 C121 C126 119.6(7) . . ? C122 C121 P1 121.8(6) . . ? C126 C121 P1 118.6(6) . . ? C121 C122 C123 119.5(8) . . ? C122 C123 C124 121.1(8) . . ? C125 C124 C123 119.4(9) . . ? C124 C125 C126 119.0(9) . . ? C121 C126 C125 121.3(8) . . ? C136 C131 C132 116.9(8) . . ? C136 C131 P1 121.2(6) . . ? C132 C131 P1 121.8(6) . . ? C133 C132 C131 120.8(7) . . ? C132 C133 C134 120.6(8) . . ? C135 C134 C133 119.5(8) . . ? C134 C135 C136 120.2(9) . . ? C135 C136 C131 121.9(9) . . ? P2 Au2 S1 175.84(7) . . ? P2 Au2 Au1 129.60(5) . . ? S1 Au2 Au1 49.96(4) . . ? C221 P2 C211 104.7(3) . . ? C221 P2 C231 107.4(4) . . ? C211 P2 C231 105.8(4) . . ? C221 P2 Au2 114.7(3) . . ? C211 P2 Au2 111.5(3) . . ? C231 P2 Au2 112.1(3) . . ? C212 C211 C216 120.5(8) . . ? C212 C211 P2 122.2(6) . . ? C216 C211 P2 117.3(7) . . ? C211 C212 C213 120.4(9) . . ? C214 C213 C212 119.9(11) . . ? C213 C214 C215 121.0(10) . . ? C214 C215 C216 119.3(9) . . ? C211 C216 C215 118.9(9) . . ? C226 C221 C222 119.9(8) . . ? C226 C221 P2 123.0(6) . . ? C222 C221 P2 117.1(7) . . ? C223 C222 C221 119.7(10) . . ? C224 C223 C222 118.8(10) . . ? C224 C225 C226 118.1(10) . . ? C221 C226 C225 120.8(9) . . ? C236 C231 C232 120.5(7) . . ? C236 C231 P2 123.0(6) . . ? C232 C231 P2 116.4(6) . . ? C233 C232 C231 118.1(8) . . ? C234 C233 C232 120.8(9) . . ? C233 C234 C235 121.1(9) . . ? C236 C235 C234 118.2(9) . . ? C231 C236 C235 121.2(9) . . ? C223 C224 C225 122.7(10) . . ? C2 S1 Au2 102.8(3) . . ? C2 S1 Au1 105.2(2) . . ? Au2 S1 Au1 80.78(6) . . ? C1 O11 Au1 116.2(5) . . ? O12 C1 O11 126.6(8) . . ? O12 C1 C2 118.6(7) . . ? O11 C1 C2 114.8(8) . . ? C3 C2 C1 118.3(7) . . ? C3 C2 S1 122.7(6) . . ? C1 C2 S1 119.0(6) . . ? C2 C3 C4 129.4(8) . . ? C9 C4 C5 118.1(7) . . ? C9 C4 C3 118.7(8) . . ? C5 C4 C3 123.1(7) . . ? C6 C5 C4 119.2(9) . . ? C7 C6 C5 122.1(10) . . ? C8 C7 C6 119.3(9) . . ? C7 C8 C9 120.8(9) . . ? C4 C9 C8 120.4(9) . . ? C2MA O2M C2MB 43.6(16) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1M H1M O11 0.92(7) 1.83(8) 2.737(8) 167(7) . O2M H2M O12 0.84 1.88 2.723(15) 177 . _diffrn_measured_fraction_theta_max 0.896 _diffrn_reflns_theta_full 28.02 _diffrn_measured_fraction_theta_full 0.896 _refine_diff_density_max 1.728 _refine_diff_density_min -2.053 _refine_diff_density_rms 0.161