# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2155 data_7 #------------------------------------------------------------------------------ _audit_creation_date 'Fri Jun 25 23:30:51 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 726.65 _chemical_formula_analytical ? _chemical_formula_sum 'C28 H44 Au Cl2 N S2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 23.427(4) _cell_length_b 8.938(4) _cell_length_c 16.696(4) _cell_angle_alpha 90 _cell_angle_beta 118.01(1) _cell_angle_gamma 90 _cell_volume 3086(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.564 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1456.00 _exptl_absorpt_coefficient_mu 5.108 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.519 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -8.37 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -2 -2 1 -1 -2 -1 -1 -2 _diffrn_reflns_number 3624 _reflns_number_total 3542 _reflns_number_gt 1780 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_av_sigmaI/netI 0.093 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.02088 _diffrn_orient_matrix_UB_12 -0.02710 _diffrn_orient_matrix_UB_13 -0.06580 _diffrn_orient_matrix_UB_21 0.04335 _diffrn_orient_matrix_UB_22 -0.00120 _diffrn_orient_matrix_UB_23 0.00205 _diffrn_orient_matrix_UB_31 0.00474 _diffrn_orient_matrix_UB_32 -0.10855 _diffrn_orient_matrix_UB_33 0.01640 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Au' 'Au' -2.013 8.802 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au(1) Au 0.5000 0.5000 0.5000 0.0632(1) Uani 1.00 d S . . Cl(1) Cl 0.2401(1) 0.4361(3) 0.4279(2) 0.1001(9) Uani 1.00 d . . . S(1) S 0.4854(1) 0.6681(3) 0.5922(2) 0.0806(8) Uani 1.00 d . . . N N 0.5000 0.1979(9) 0.7500 0.050(3) Uani 1.00 d S . . C(1) C 0.4087(4) 0.6375(9) 0.5854(5) 0.061(3) Uani 1.00 d . . . C(2) C 0.3603(4) 0.5553(9) 0.5171(5) 0.059(3) Uani 1.00 d . . . C(3) C 0.3006(4) 0.5400(7) 0.5157(5) 0.061(3) Uani 1.00 d . . . C(4) C 0.2881(5) 0.607(1) 0.5795(7) 0.076(3) Uani 1.00 d . . . C(5) C 0.3369(5) 0.682(1) 0.6482(6) 0.079(3) Uani 1.00 d . . . C(6) C 0.3963(5) 0.6975(10) 0.6514(6) 0.069(3) Uani 1.00 d . . . C(7) C 0.5483(4) 0.2992(8) 0.7397(6) 0.052(3) Uani 1.00 d . . . C(8) C 0.5963(4) 0.2207(9) 0.7160(6) 0.057(3) Uani 1.00 d . . . C(9) C 0.6483(4) 0.331(1) 0.7251(7) 0.069(3) Uani 1.00 d . . . C(10) C 0.6966(5) 0.262(1) 0.6986(8) 0.084(4) Uani 1.00 d . . . C(11) C 0.4663(4) 0.0970(8) 0.6666(5) 0.054(2) Uani 1.00 d . . . C(12) C 0.4278(4) 0.1756(9) 0.5771(5) 0.056(3) Uani 1.00 d . . . C(13) C 0.4047(5) 0.065(1) 0.4990(6) 0.075(3) Uani 1.00 d . . . C(14) C 0.3660(6) 0.139(1) 0.4096(7) 0.084(4) Uani 1.00 d . . . H(1) H 0.364(3) 0.512(8) 0.468(3) 0.05(2) Uiso 1.00 calc . . . H(2) H 0.245(3) 0.591(8) 0.575(4) 0.08(3) Uiso 1.00 calc . . . H(3) H 0.331(3) 0.729(8) 0.698(5) 0.08(3) Uiso 1.00 calc . . . H(4) H 0.431(3) 0.744(8) 0.702(4) 0.06(2) Uiso 1.00 calc . . . H(5) H 0.527(3) 0.372(7) 0.697(4) 0.06(2) Uiso 1.00 calc . . . H(6) H 0.572(3) 0.352(7) 0.798(4) 0.04(2) Uiso 1.00 calc . . . H(7) H 0.573(3) 0.186(8) 0.654(4) 0.08(2) Uiso 1.00 calc . . . H(8) H 0.617(3) 0.130(8) 0.758(4) 0.07(2) Uiso 1.00 calc . . . H(9) H 0.627(3) 0.426(7) 0.689(4) 0.08(3) Uiso 1.00 calc . . . H(10) H 0.671(3) 0.364(8) 0.786(5) 0.08(3) Uiso 1.00 calc . . . H(11) H 0.672(4) 0.235(8) 0.634(5) 0.08(3) Uiso 1.00 calc . . . H(12) H 0.718(4) 0.179(9) 0.738(5) 0.09(3) Uiso 1.00 calc . . . H(13) H 0.727(4) 0.335(9) 0.703(5) 0.10(3) Uiso 1.00 calc . . . H(14) H 0.501(3) 0.033(7) 0.667(4) 0.07(2) Uiso 1.00 calc . . . H(15) H 0.441(3) 0.031(7) 0.680(3) 0.05(2) Uiso 1.00 calc . . . H(16) H 0.453(3) 0.256(8) 0.567(4) 0.07(2) Uiso 1.00 calc . . . H(17) H 0.392(3) 0.223(8) 0.574(4) 0.08(3) Uiso 1.00 calc . . . H(18) H 0.442(3) 0.019(10) 0.498(4) 0.09(3) Uiso 1.00 calc . . . H(19) H 0.379(3) -0.015(9) 0.507(5) 0.10(3) Uiso 1.00 calc . . . H(20) H 0.350(4) 0.069(8) 0.359(5) 0.10(3) Uiso 1.00 calc . . . H(21) H 0.328(4) 0.186(9) 0.405(5) 0.09(3) Uiso 1.00 calc . . . H(22) H 0.389(4) 0.218(9) 0.396(5) 0.10(3) Uiso 1.00 calc . . . S(1*) S 0.5146(1) 0.3319(3) 0.4078(2) 0.0806(8) Uani 1.00 d . . . C(7') C 0.4517(4) 0.2992(8) 0.7603(6) 0.052(3) Uani 1.00 d . . . C(11') C 0.5337(4) 0.0970(8) 0.8334(5) 0.054(2) Uani 1.00 d . . . C(1*) C 0.5913(4) 0.3625(9) 0.4146(5) 0.061(3) Uani 1.00 d . . . C(8') C 0.4037(4) 0.2207(9) 0.7840(6) 0.057(3) Uani 1.00 d . . . H(5') H 0.473(3) 0.372(7) 0.803(4) 0.06(2) Uiso 1.00 calc . . . H(6') H 0.428(3) 0.352(7) 0.702(4) 0.04(2) Uiso 1.00 calc . . . C(12') C 0.5722(4) 0.1756(9) 0.9229(5) 0.056(3) Uani 1.00 d . . . H(14') H 0.499(3) 0.033(7) 0.833(4) 0.07(2) Uiso 1.00 calc . . . H(15') H 0.559(3) 0.031(7) 0.820(3) 0.05(2) Uiso 1.00 calc . . . C(2*) C 0.6397(4) 0.4447(9) 0.4829(5) 0.059(3) Uani 1.00 d . . . C(6*) C 0.6037(5) 0.3025(10) 0.3486(6) 0.069(3) Uani 1.00 d . . . C(9') C 0.3517(4) 0.331(1) 0.7749(7) 0.069(3) Uani 1.00 d . . . H(7') H 0.427(3) 0.186(8) 0.846(4) 0.08(2) Uiso 1.00 calc . . . H(8') H 0.383(3) 0.130(8) 0.742(4) 0.07(2) Uiso 1.00 calc . . . C(13') C 0.5953(5) 0.065(1) 1.0010(6) 0.075(3) Uani 1.00 d . . . H(16') H 0.547(3) 0.256(8) 0.933(4) 0.07(2) Uiso 1.00 calc . . . H(17') H 0.608(3) 0.223(8) 0.926(4) 0.08(3) Uiso 1.00 calc . . . C(3*) C 0.6994(4) 0.4600(7) 0.4843(5) 0.061(3) Uani 1.00 d . . . H(1*) H 0.636(3) 0.488(8) 0.532(3) 0.05(2) Uiso 1.00 calc . . . C(5*) C 0.6631(5) 0.318(1) 0.3518(6) 0.079(3) Uani 1.00 d . . . H(4*) H 0.569(3) 0.256(8) 0.298(4) 0.06(2) Uiso 1.00 calc . . . C(10') C 0.3034(5) 0.262(1) 0.8014(8) 0.084(4) Uani 1.00 d . . . H(9') H 0.373(3) 0.426(7) 0.811(4) 0.08(3) Uiso 1.00 calc . . . H(10') H 0.329(3) 0.364(8) 0.714(5) 0.08(3) Uiso 1.00 calc . . . C(14') C 0.6340(6) 0.139(1) 1.0904(7) 0.084(4) Uani 1.00 d . . . H(18') H 0.558(3) 0.019(10) 1.002(4) 0.09(3) Uiso 1.00 calc . . . H(19') H 0.621(3) -0.015(9) 0.993(5) 0.10(3) Uiso 1.00 calc . . . Cl(1*) Cl 0.7599(1) 0.5639(3) 0.5721(2) 0.1001(9) Uani 1.00 d . . . C(4*) C 0.7119(5) 0.393(1) 0.4205(7) 0.076(3) Uani 1.00 d . . . H(3*) H 0.669(3) 0.271(8) 0.302(5) 0.08(3) Uiso 1.00 calc . . . H(11') H 0.328(4) 0.235(8) 0.866(5) 0.08(3) Uiso 1.00 calc . . . H(12') H 0.282(4) 0.179(9) 0.762(5) 0.09(3) Uiso 1.00 calc . . . H(13') H 0.273(4) 0.335(9) 0.797(5) 0.10(3) Uiso 1.00 calc . . . H(20') H 0.650(4) 0.069(8) 1.141(5) 0.10(3) Uiso 1.00 calc . . . H(21') H 0.672(4) 0.186(9) 1.095(5) 0.09(3) Uiso 1.00 calc . . . H(22') H 0.611(4) 0.218(9) 1.104(5) 0.10(3) Uiso 1.00 calc . . . H(2*) H 0.755(3) 0.409(8) 0.425(4) 0.08(3) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.0510(2) 0.0675(3) 0.0775(3) 0.0101(4) 0.0354(2) 0.0190(3) Cl(1) 0.069(1) 0.114(2) 0.113(2) -0.014(1) 0.039(1) -0.017(2) S(1) 0.063(1) 0.082(2) 0.103(2) -0.005(1) 0.044(1) -0.007(1) N 0.050(5) 0.045(5) 0.058(5) 0.0000 0.028(4) 0.0000 C(1) 0.064(5) 0.055(5) 0.065(5) 0.011(4) 0.032(4) 0.015(4) C(2) 0.062(5) 0.061(6) 0.062(5) 0.012(4) 0.035(4) 0.004(4) C(3) 0.057(5) 0.047(6) 0.075(5) 0.004(4) 0.029(4) 0.013(4) C(4) 0.075(7) 0.078(7) 0.096(7) 0.010(6) 0.058(6) 0.001(5) C(5) 0.092(7) 0.084(7) 0.077(6) 0.011(6) 0.053(6) 0.002(5) C(6) 0.074(6) 0.064(6) 0.062(6) 0.002(5) 0.026(5) 0.002(5) C(7) 0.061(5) 0.043(5) 0.057(5) -0.007(4) 0.032(4) 0.002(4) C(8) 0.056(5) 0.051(5) 0.074(6) 0.000(4) 0.038(5) -0.010(5) C(9) 0.059(6) 0.079(7) 0.077(6) -0.008(5) 0.039(5) -0.009(6) C(10) 0.070(7) 0.115(10) 0.079(8) -0.011(7) 0.044(6) 0.006(7) C(11) 0.051(5) 0.037(5) 0.075(5) -0.010(4) 0.031(4) 0.004(4) C(12) 0.058(5) 0.039(5) 0.066(5) -0.002(4) 0.026(4) 0.001(4) C(13) 0.066(6) 0.080(7) 0.069(6) 0.006(6) 0.025(5) -0.005(5) C(14) 0.086(8) 0.080(8) 0.071(7) -0.001(7) 0.023(6) -0.005(6) S(1*) 0.063(1) 0.082(2) 0.103(2) -0.005(1) 0.044(1) -0.007(1) C(7') 0.061(5) 0.043(5) 0.057(5) 0.007(4) 0.032(4) -0.002(4) C(11') 0.051(5) 0.037(5) 0.075(5) 0.010(4) 0.031(4) -0.004(4) C(1*) 0.064(5) 0.055(5) 0.065(5) 0.011(4) 0.032(4) 0.015(4) C(8') 0.056(5) 0.051(5) 0.074(6) 0.000(4) 0.038(5) 0.010(5) C(12') 0.058(5) 0.039(5) 0.066(5) 0.002(4) 0.026(4) -0.001(4) C(2*) 0.062(5) 0.061(6) 0.062(5) 0.012(4) 0.035(4) 0.004(4) C(6*) 0.074(6) 0.064(6) 0.062(6) 0.002(5) 0.026(5) 0.002(5) C(9') 0.059(6) 0.079(7) 0.077(6) 0.008(5) 0.039(5) 0.009(6) C(13') 0.066(6) 0.080(7) 0.069(6) -0.006(6) 0.025(5) 0.005(5) C(3*) 0.057(5) 0.047(6) 0.075(5) 0.004(4) 0.029(4) 0.013(4) C(5*) 0.092(7) 0.084(7) 0.077(6) 0.011(6) 0.053(6) 0.002(5) C(10') 0.070(7) 0.115(10) 0.079(8) 0.011(7) 0.044(6) -0.006(7) C(14') 0.086(8) 0.080(8) 0.071(7) 0.001(7) 0.023(6) 0.005(6) Cl(1*) 0.069(1) 0.114(2) 0.113(2) -0.014(1) 0.039(1) -0.017(2) C(4*) 0.075(7) 0.078(7) 0.096(7) 0.010(6) 0.058(6) 0.001(5) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00003|Fo|^2^]' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1780 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0285 _refine_ls_wR_factor_gt 0.0285 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.559 _refine_ls_shift/su_max 1.7351 _refine_ls_shift/su_mean 0.3068 _refine_diff_density_min -0.67 _refine_diff_density_max 0.90 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au(1) S(1) 2.289(2) 1_555 1_555 yes Au(1) S(1) 2.289(2) 1_555 3_666 yes Cl(1) C(3) 1.751(7) 1_555 1_555 yes S(1) C(1) 1.767(8) 1_555 1_555 yes N C(7) 1.520(8) 1_555 1_555 yes N C(7) 1.520(8) 1_555 2_656 yes N C(11) 1.531(8) 1_555 1_555 yes N C(11) 1.531(8) 1_555 2_656 yes C(1) C(2) 1.383(10) 1_555 1_555 yes C(1) C(6) 1.373(10) 1_555 1_555 yes C(2) C(3) 1.393(9) 1_555 1_555 yes C(2) H(1) 0.95(5) 1_555 1_555 no C(3) C(4) 1.367(10) 1_555 1_555 yes C(4) C(5) 1.36(1) 1_555 1_555 yes C(4) H(2) 0.98(7) 1_555 1_555 no C(5) C(6) 1.37(1) 1_555 1_555 yes C(5) H(3) 1.00(7) 1_555 1_555 no C(6) H(4) 0.95(6) 1_555 1_555 no C(7) C(8) 1.528(10) 1_555 1_555 yes C(7) H(5) 0.92(6) 1_555 1_555 no C(7) H(6) 0.99(6) 1_555 1_555 no C(8) C(9) 1.52(1) 1_555 1_555 yes C(8) H(7) 0.96(6) 1_555 1_555 no C(8) H(8) 1.03(6) 1_555 1_555 no C(9) C(10) 1.52(1) 1_555 1_555 yes C(9) H(9) 1.03(6) 1_555 1_555 no C(9) H(10) 0.95(7) 1_555 1_555 no C(10) H(11) 0.99(7) 1_555 1_555 no C(10) H(12) 0.96(7) 1_555 1_555 no C(10) H(13) 0.94(8) 1_555 1_555 no C(11) C(12) 1.51(1) 1_555 1_555 yes C(11) H(14) 0.99(6) 1_555 1_555 no C(11) H(15) 0.93(6) 1_555 1_555 no C(12) C(13) 1.52(1) 1_555 1_555 yes C(12) H(16) 1.00(7) 1_555 1_555 no C(12) H(17) 0.92(7) 1_555 1_555 no C(13) C(14) 1.49(1) 1_555 1_555 yes C(13) H(18) 0.97(7) 1_555 1_555 no C(13) H(19) 0.98(7) 1_555 1_555 no C(14) H(20) 0.97(7) 1_555 1_555 no C(14) H(21) 0.95(7) 1_555 1_555 no C(14) H(22) 0.97(8) 1_555 1_555 no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Au(1) S(1) 180.0 1_555 1_555 3_666 yes Au(1) S(1) C(1) 108.9(3) 1_555 1_555 1_555 yes C(7) N C(7) 106.9(8) 1_555 1_555 2_656 yes C(7) N C(11) 110.0(4) 1_555 1_555 1_555 yes C(7) N C(11) 111.1(5) 1_555 1_555 2_656 yes C(7) N C(11) 111.1(5) 2_656 1_555 1_555 yes C(7) N C(11) 110.0(4) 2_656 1_555 2_656 yes C(11) N C(11) 107.8(8) 1_555 1_555 2_656 yes S(1) C(1) C(2) 123.4(6) 1_555 1_555 1_555 yes S(1) C(1) C(6) 118.7(7) 1_555 1_555 1_555 yes C(2) C(1) C(6) 117.9(8) 1_555 1_555 1_555 yes C(1) C(2) C(3) 119.6(7) 1_555 1_555 1_555 yes C(1) C(2) H(1) 123(3) 1_555 1_555 1_555 no C(3) C(2) H(1) 116(3) 1_555 1_555 1_555 no Cl(1) C(3) C(2) 118.5(6) 1_555 1_555 1_555 yes Cl(1) C(3) C(4) 119.8(7) 1_555 1_555 1_555 yes C(2) C(3) C(4) 121.6(8) 1_555 1_555 1_555 yes C(3) C(4) C(5) 118.1(9) 1_555 1_555 1_555 yes C(3) C(4) H(2) 118(4) 1_555 1_555 1_555 no C(5) C(4) H(2) 123(4) 1_555 1_555 1_555 no C(4) C(5) C(6) 121.1(9) 1_555 1_555 1_555 yes C(4) C(5) H(3) 121(4) 1_555 1_555 1_555 no C(6) C(5) H(3) 117(4) 1_555 1_555 1_555 no C(1) C(6) C(5) 121.5(9) 1_555 1_555 1_555 yes C(1) C(6) H(4) 118(4) 1_555 1_555 1_555 no C(5) C(6) H(4) 119(4) 1_555 1_555 1_555 no N C(7) C(8) 115.7(6) 1_555 1_555 1_555 yes N C(7) H(5) 110(4) 1_555 1_555 1_555 no N C(7) H(6) 106(3) 1_555 1_555 1_555 no C(8) C(7) H(5) 108(4) 1_555 1_555 1_555 no C(8) C(7) H(6) 109(3) 1_555 1_555 1_555 no H(5) C(7) H(6) 106(5) 1_555 1_555 1_555 no C(7) C(8) C(9) 109.3(6) 1_555 1_555 1_555 yes C(7) C(8) H(7) 107(4) 1_555 1_555 1_555 no C(7) C(8) H(8) 111(3) 1_555 1_555 1_555 no C(9) C(8) H(7) 110(4) 1_555 1_555 1_555 no C(9) C(8) H(8) 109(3) 1_555 1_555 1_555 no H(7) C(8) H(8) 108(5) 1_555 1_555 1_555 no C(8) C(9) C(10) 112.5(8) 1_555 1_555 1_555 yes C(8) C(9) H(9) 109(4) 1_555 1_555 1_555 no C(8) C(9) H(10) 109(4) 1_555 1_555 1_555 no C(10) C(9) H(9) 112(3) 1_555 1_555 1_555 no C(10) C(9) H(10) 108(4) 1_555 1_555 1_555 no H(9) C(9) H(10) 104(5) 1_555 1_555 1_555 no C(9) C(10) H(11) 106(4) 1_555 1_555 1_555 no C(9) C(10) H(12) 109(4) 1_555 1_555 1_555 no C(9) C(10) H(13) 109(5) 1_555 1_555 1_555 no H(11) C(10) H(12) 113(7) 1_555 1_555 1_555 no H(11) C(10) H(13) 107(6) 1_555 1_555 1_555 no H(12) C(10) H(13) 110(6) 1_555 1_555 1_555 no N C(11) C(12) 116.1(6) 1_555 1_555 1_555 yes N C(11) H(14) 104(3) 1_555 1_555 1_555 no N C(11) H(15) 105(3) 1_555 1_555 1_555 no C(12) C(11) H(14) 112(3) 1_555 1_555 1_555 no C(12) C(11) H(15) 112(3) 1_555 1_555 1_555 no H(14) C(11) H(15) 104(5) 1_555 1_555 1_555 no C(11) C(12) C(13) 110.6(7) 1_555 1_555 1_555 yes C(11) C(12) H(16) 112(3) 1_555 1_555 1_555 no C(11) C(12) H(17) 112(4) 1_555 1_555 1_555 no C(13) C(12) H(16) 109(3) 1_555 1_555 1_555 no C(13) C(12) H(17) 107(4) 1_555 1_555 1_555 no H(16) C(12) H(17) 104(5) 1_555 1_555 1_555 no C(12) C(13) C(14) 111.7(9) 1_555 1_555 1_555 yes C(12) C(13) H(18) 108(4) 1_555 1_555 1_555 no C(12) C(13) H(19) 110(4) 1_555 1_555 1_555 no C(14) C(13) H(18) 107(4) 1_555 1_555 1_555 no C(14) C(13) H(19) 109(4) 1_555 1_555 1_555 no H(18) C(13) H(19) 108(6) 1_555 1_555 1_555 no C(13) C(14) H(20) 112(4) 1_555 1_555 1_555 no C(13) C(14) H(21) 112(4) 1_555 1_555 1_555 no C(13) C(14) H(22) 114(4) 1_555 1_555 1_555 no H(20) C(14) H(21) 104(6) 1_555 1_555 1_555 no H(20) C(14) H(22) 107(6) 1_555 1_555 1_555 no H(21) C(14) H(22) 105(7) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 Au(1) S(1) C(1) C(2) -16.3(7) 1_555 1_555 1_555 1_555 yes Au(1) S(1) C(1) C(6) 163.3(6) 1_555 1_555 1_555 1_555 yes Au(1) S(1) C(1) C(2) 16.3(7) 1_555 3_666 3_666 3_666 yes Au(1) S(1) C(1) C(6) -163.3(6) 1_555 3_666 3_666 3_666 yes Cl(1) C(3) C(2) C(1) 179.6(6) 1_555 1_555 1_555 1_555 yes Cl(1) C(3) C(4) C(5) 177.9(7) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) C(3) -178.4(6) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(6) C(5) 177.6(7) 1_555 1_555 1_555 1_555 yes N C(7) C(8) C(9) -169.7(7) 1_555 1_555 1_555 1_555 yes N C(7) C(8) C(9) -169.7(7) 1_555 2_656 2_656 2_656 yes N C(11) C(12) C(13) 172.3(7) 1_555 1_555 1_555 1_555 yes N C(11) C(12) C(13) 172.3(7) 1_555 2_656 2_656 2_656 yes C(1) C(2) C(3) C(4) 1(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) 0(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) -2(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -3(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 1(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 3(1) 1_555 1_555 1_555 1_555 yes C(7) N C(7) C(8) -172.3(9) 1_555 1_555 2_656 2_656 yes C(7) N C(11) C(12) -61.0(8) 1_555 1_555 1_555 1_555 yes C(7) N C(11) C(12) 57.2(8) 1_555 1_555 2_656 2_656 yes C(7) C(8) C(9) C(10) -177.5(9) 1_555 1_555 1_555 1_555 yes C(8) C(7) N C(11) -51.6(9) 1_555 1_555 1_555 1_555 yes C(8) C(7) N C(11) 67.7(8) 1_555 1_555 1_555 2_656 yes C(11) N C(11) C(12) 177.8(9) 1_555 1_555 2_656 2_656 yes C(11) C(12) C(13) C(14) 179.6(9) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Au(1) H(16) 2.89(7) 1_555 1_555 ? Au(1) H(16) 2.89(7) 1_555 3_666 ? Au(1) H(9) 3.22(7) 1_555 1_555 ? Au(1) H(9) 3.22(7) 1_555 3_666 ? Au(1) H(5) 3.26(6) 1_555 1_555 ? Au(1) H(5) 3.26(6) 1_555 3_666 ? Au(1) H(22) 3.45(8) 1_555 1_555 ? Au(1) H(22) 3.45(8) 1_555 3_666 ? Cl(1) H(8) 3.00(6) 1_555 8_454 ? Cl(1) H(12) 3.14(7) 1_555 8_454 ? Cl(1) H(21) 3.18(8) 1_555 1_555 ? Cl(1) H(13) 3.34(8) 1_555 3_666 ? Cl(1) H(17) 3.40(7) 1_555 7_556 ? Cl(1) H(10) 3.44(7) 1_555 8_454 ? Cl(1) H(19) 3.50(7) 1_555 7_556 ? Cl(1) H(3) 3.59(7) 1_555 7_566 ? S(1) H(22) 3.04(8) 1_555 3_666 ? S(1) H(5) 3.07(7) 1_555 1_555 ? S(1) H(4) 3.13(6) 1_555 2_656 ? S(1) H(18) 3.44(8) 1_555 1_565 ? S(1) H(14) 3.45(7) 1_555 1_565 ? S(1) H(19) 3.60(8) 1_555 1_565 ? C(1) H(6) 3.11(6) 1_555 2_656 ? C(1) H(19) 3.32(8) 1_555 1_565 ? C(1) H(11) 3.43(7) 1_555 3_666 ? C(1) H(5) 3.46(7) 1_555 1_555 ? C(2) H(11) 2.94(7) 1_555 3_666 ? C(2) H(17) 3.10(7) 1_555 1_555 ? C(2) H(6) 3.27(6) 1_555 2_656 ? C(2) H(16) 3.29(7) 1_555 1_555 ? C(2) H(13) 3.41(7) 1_555 3_666 ? C(2) H(9) 3.59(6) 1_555 3_666 ? C(2) C(10) 3.59(1) 1_555 3_666 ? C(3) H(17) 3.40(7) 1_555 1_555 ? C(3) H(10) 3.44(7) 1_555 2_656 ? C(3) H(11) 3.50(7) 1_555 3_666 ? C(3) H(6) 3.56(6) 1_555 2_656 ? C(3) H(2) 3.58(7) 1_555 7_566 ? C(3) H(13) 3.58(7) 1_555 3_666 ? C(4) H(10) 2.94(7) 1_555 2_656 ? C(4) H(11) 3.45(7) 1_555 5_455 ? C(4) C(4) 3.51(2) 1_555 7_566 ? C(4) H(2) 3.56(6) 1_555 7_566 ? C(4) H(19) 3.57(8) 1_555 7_556 ? C(5) H(10) 3.09(7) 1_555 2_656 ? C(5) H(9) 3.35(6) 1_555 2_656 ? C(5) H(13) 3.41(8) 1_555 5_455 ? C(5) H(6) 3.50(6) 1_555 2_656 ? C(6) H(15) 3.12(6) 1_555 1_565 ? C(6) H(6) 3.19(6) 1_555 2_656 ? C(6) H(19) 3.41(8) 1_555 1_565 ? C(8) H(20) 3.37(7) 1_555 3_656 ? C(9) H(1) 3.40(5) 1_555 3_666 ? C(10) H(20) 3.15(7) 1_555 3_656 ? C(10) H(3) 3.17(7) 1_555 5_545 ? C(10) H(2) 3.17(7) 1_555 5_545 ? C(10) H(1) 3.18(6) 1_555 3_666 ? C(10) H(21) 3.41(8) 1_555 8_555 ? C(11) H(4) 3.38(7) 1_555 1_545 ? C(12) H(1) 3.47(7) 1_555 1_555 ? C(13) H(11) 3.40(8) 1_555 3_656 ? C(13) H(2) 3.42(7) 1_555 7_556 ? C(14) H(2) 3.42(7) 1_555 7_556 ? C(14) H(3) 3.43(7) 1_555 4_564 ? C(14) H(11) 3.45(8) 1_555 3_656 ? C(14) H(13) 3.46(8) 1_555 8_454 ? C(14) H(1) 3.47(7) 1_555 1_555 ? H(1) H(11) 2.72(10) 1_555 3_666 ? H(1) H(9) 2.78(8) 1_555 3_666 ? H(1) H(13) 2.98(10) 1_555 3_666 ? H(1) H(16) 3.01(9) 1_555 1_555 ? H(1) H(17) 3.02(10) 1_555 1_555 ? H(1) H(22) 3.1(1) 1_555 1_555 ? H(1) H(21) 3.1(1) 1_555 1_555 ? H(2) H(19) 2.7(1) 1_555 7_556 ? H(2) H(11) 2.67(10) 1_555 5_455 ? H(2) H(10) 3.01(10) 1_555 2_656 ? H(2) H(21) 3.1(1) 1_555 7_556 ? H(2) H(12) 3.17(10) 1_555 5_455 ? H(2) H(13) 3.22(10) 1_555 5_455 ? H(2) H(20) 3.2(1) 1_555 7_556 ? H(3) H(13) 2.7(1) 1_555 5_455 ? H(3) H(22) 3.0(1) 1_555 4_565 ? H(3) H(12) 3.1(1) 1_555 5_455 ? H(3) H(20) 3.09(10) 1_555 4_565 ? H(3) H(9) 3.18(10) 1_555 2_656 ? H(3) H(10) 3.3(1) 1_555 2_656 ? H(3) H(11) 3.4(1) 1_555 5_455 ? H(3) H(21) 3.58(10) 1_555 4_565 ? H(4) H(15) 2.62(9) 1_555 1_565 ? H(4) H(4) 2.9(1) 1_555 2_656 ? H(4) H(14) 3.26(9) 1_555 1_565 ? H(4) H(14) 3.27(9) 1_555 2_666 ? H(4) H(6) 3.51(10) 1_555 2_656 ? H(7) H(20) 2.98(10) 1_555 3_656 ? H(7) H(18) 3.02(10) 1_555 3_656 ? H(8) H(20) 2.99(10) 1_555 3_656 ? H(9) H(22) 3.4(1) 1_555 3_666 ? H(10) H(21) 3.3(1) 1_555 8_555 ? H(11) H(20) 2.8(1) 1_555 3_656 ? H(11) H(19) 2.9(1) 1_555 3_656 ? H(11) H(18) 3.4(1) 1_555 3_656 ? H(12) H(20) 2.8(1) 1_555 3_656 ? H(12) H(21) 3.0(1) 1_555 8_555 ? H(12) H(13) 3.31(10) 1_555 6_646 ? H(12) H(20) 3.6(1) 1_555 8_555 ? H(13) H(20) 3.0(1) 1_555 8_555 ? H(13) H(21) 3.1(1) 1_555 8_555 ? H(18) H(18) 2.7(1) 1_555 3_656 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; data_4 #------------------------------------------------------------------------------ _audit_creation_date 'Fri Jul 2 20:31:22 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 726.65 _chemical_formula_analytical ? _chemical_formula_sum 'C28 H44 Au Cl2 N S2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 14.191(3) _cell_length_b 13.549(5) _cell_length_c 17.109(3) _cell_angle_alpha 90 _cell_angle_beta 108.68(1) _cell_angle_gamma 90 _cell_volume 3116(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c ' _symmetry_Int_Tables_number 9 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.549 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1456.00 _exptl_absorpt_coefficient_mu 5.060 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.881 _exptl_absorpt_correction_T_max 0.996 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -7.62 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 -4 1 1 -4 2 2 -4 _diffrn_reflns_number 3723 _reflns_number_total 3566 _reflns_number_gt 1522 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.112 _diffrn_reflns_av_sigmaI/netI 0.153 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.03540 _diffrn_orient_matrix_UB_12 0.06485 _diffrn_orient_matrix_UB_13 -0.01177 _diffrn_orient_matrix_UB_21 0.06542 _diffrn_orient_matrix_UB_22 0.03512 _diffrn_orient_matrix_UB_23 0.01680 _diffrn_orient_matrix_UB_31 0.00078 _diffrn_orient_matrix_UB_32 -0.00297 _diffrn_orient_matrix_UB_33 -0.05819 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Au' 'Au' -2.013 8.802 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au(1) Au 0.331(1) -0.01320(4) 0.684(1) 0.0557(1) Uani 1.00 d . . . Cl(1) Cl 0.724(1) -0.0459(5) 0.808(1) 0.096(2) Uani 1.00 d . . . Cl(2) Cl -0.063(1) -0.0252(6) 0.513(1) 0.101(2) Uani 1.00 d . . . S(1) S 0.493(2) -0.0164(7) 0.763(1) 0.073(2) Uani 1.00 d . . . S(2) S 0.167(2) -0.0332(7) 0.604(1) 0.063(2) Uani 1.00 d . . . N(1) N -0.243(2) 0.637(1) 0.414(1) 0.044(4) Uani 1.00 d . . . C(1) C 0.559(2) 0.065(2) 0.722(1) 0.041(5) Uani 1.00 d . . . C(2) C 0.668(2) 0.052(1) 0.746(1) 0.052(5) Uani 1.00 d . . . C(3) C 0.723(2) 0.116(1) 0.714(2) 0.062(7) Uani 0.89 d P . . C(4) C 0.681(2) 0.195(1) 0.665(2) 0.072(6) Uani 1.00 d . . . C(5) C 0.578(2) 0.214(2) 0.644(2) 0.061(6) Uani 1.00 d . . . C(6) C 0.519(3) 0.149(2) 0.670(2) 0.057(7) Uani 1.00 d . . . C(7) C 0.093(2) 0.069(2) 0.619(1) 0.051(5) Uani 1.00 d . . . C(8) C -0.011(2) 0.072(2) 0.583(2) 0.071(6) Uani 1.00 d . . . C(9) C -0.075(3) 0.141(2) 0.589(2) 0.11(1) Uani 1.00 d . . . C(10) C -0.030(2) 0.215(2) 0.641(2) 0.088(8) Uani 1.00 d . . . C(11) C 0.070(2) 0.221(2) 0.684(2) 0.071(6) Uani 1.00 d . . . C(12) C 0.139(3) 0.148(2) 0.675(2) 0.059(7) Uani 1.00 d . . . C(13) C -0.205(2) 0.541(2) 0.458(2) 0.050(6) Uani 1.00 d . . . C(14) C -0.184(2) 0.461(1) 0.403(2) 0.039(6) Uani 1.00 d . . . C(15) C -0.139(2) 0.373(2) 0.462(2) 0.067(9) Uani 1.00 d . . . C(16) C -0.119(3) 0.294(2) 0.399(2) 0.069(9) Uani 1.00 d . . . C(17) C -0.178(2) 0.688(2) 0.370(1) 0.041(5) Uani 1.00 d . . . C(18) C -0.072(2) 0.703(1) 0.425(1) 0.046(5) Uani 1.00 d . . . C(19) C -0.016(2) 0.758(2) 0.375(2) 0.061(6) Uani 1.00 d . . . C(20) C 0.087(3) 0.773(2) 0.419(3) 0.10(1) Uani 1.00 d . . . C(21) C -0.263(2) 0.710(2) 0.482(2) 0.048(6) Uani 1.00 d . . . C(22) C -0.306(2) 0.809(1) 0.451(1) 0.052(5) Uani 1.00 d . . . C(23) C -0.321(2) 0.863(1) 0.526(2) 0.066(7) Uani 1.00 d . . . C(24) C -0.363(4) 0.966(2) 0.503(3) 0.11(1) Uani 1.00 d . . . C(25) C -0.344(2) 0.622(1) 0.346(1) 0.048(5) Uani 1.00 d . . . C(26) C -0.428(2) 0.577(2) 0.380(2) 0.072(9) Uani 1.00 d . . . C(27) C -0.509(2) 0.530(2) 0.308(2) 0.072(7) Uani 1.00 d . . . C(28) C -0.559(2) 0.605(2) 0.239(2) 0.102(10) Uani 1.00 d . . . H(1) H 0.79(1) 0.098(10) 0.731(9) 0.07(5) Uiso 1.00 calc . . . H(2) H 0.72(1) 0.24(1) 0.65(1) 0.06(6) Uiso 1.00 calc . . . H(3) H 0.55(1) 0.27(1) 0.612(9) 0.07(7) Uiso 1.00 calc . . . H(4) H 0.44(2) 0.16(2) 0.65(1) 0.08(9) Uiso 1.00 calc . . . H(5) H -0.15(1) 0.15(2) 0.56(1) 0.2(1) Uiso 1.00 calc . . . H(6) H -0.07(1) 0.27(1) 0.65(1) 0.12(7) Uiso 1.00 calc . . . H(7) H 0.10(2) 0.27(2) 0.72(1) 0.09(7) Uiso 1.00 calc . . . H(8) H 0.20(1) 0.15(2) 0.70(1) 0.02(9) Uiso 1.00 calc . . . H(9) H -0.16(1) 0.55(1) 0.50(1) 0.04(7) Uiso 1.00 calc . . . H(10) H -0.254(9) 0.52(1) 0.484(8) 0.06(5) Uiso 1.00 calc . . . H(11) H -0.14(1) 0.49(1) 0.378(9) 0.07(5) Uiso 1.00 calc . . . H(12) H -0.240(10) 0.441(9) 0.360(9) 0.03(5) Uiso 1.00 calc . . . H(13) H -0.07(2) 0.40(1) 0.50(1) 0.06(7) Uiso 1.00 calc . . . H(14) H -0.19(2) 0.35(2) 0.49(1) 0.06(9) Uiso 1.00 calc . . . H(15) H -0.08(2) 0.32(1) 0.38(1) 0.12(10) Uiso 1.00 calc . . . H(16) H -0.10(1) 0.23(1) 0.43(1) 0.09(6) Uiso 1.00 calc . . . H(17) H -0.18(1) 0.28(1) 0.36(1) 0.09(7) Uiso 1.00 calc . . . H(18) H -0.174(10) 0.648(9) 0.324(8) 0.03(4) Uiso 1.00 calc . . . H(19) H -0.202(10) 0.751(10) 0.353(8) 0.03(5) Uiso 1.00 calc . . . H(20) H -0.043(10) 0.646(9) 0.442(9) 0.02(5) Uiso 1.00 calc . . . H(21) H -0.070(10) 0.740(9) 0.474(9) 0.05(4) Uiso 1.00 calc . . . H(22) H -0.02(1) 0.728(10) 0.329(9) 0.07(5) Uiso 1.00 calc . . . H(23) H -0.04(1) 0.82(1) 0.36(1) 0.07(6) Uiso 1.00 calc . . . H(24) H 0.11(2) 0.72(2) 0.43(2) 0.1(1) Uiso 1.00 calc . . . H(25) H 0.11(1) 0.80(1) 0.39(1) 0.06(9) Uiso 1.00 calc . . . H(26) H 0.09(2) 0.81(2) 0.47(1) 0.2(1) Uiso 1.00 calc . . . H(27) H -0.20(2) 0.72(1) 0.522(10) 0.06(6) Uiso 1.00 calc . . . H(28) H -0.31(1) 0.674(10) 0.506(9) 0.06(5) Uiso 1.00 calc . . . H(29) H -0.260(10) 0.842(10) 0.433(8) 0.04(5) Uiso 1.00 calc . . . H(30) H -0.36(1) 0.803(10) 0.414(9) 0.06(5) Uiso 1.00 calc . . . H(31) H -0.26(1) 0.87(1) 0.56(1) 0.12(7) Uiso 1.00 calc . . . H(32) H -0.37(1) 0.83(1) 0.546(9) 0.07(5) Uiso 1.00 calc . . . H(33) H -0.33(2) 1.00(2) 0.47(1) 0.2(1) Uiso 1.00 calc . . . H(34) H -0.37(2) 0.99(2) 0.56(1) 0.1(1) Uiso 1.00 calc . . . H(35) H -0.42(3) 0.98(3) 0.46(2) 0.1(2) Uiso 1.00 calc . . . H(36) H -0.36(1) 0.683(10) 0.326(8) 0.06(5) Uiso 1.00 calc . . . H(37) H -0.335(9) 0.580(9) 0.305(8) 0.06(4) Uiso 1.00 calc . . . H(38) H -0.46(1) 0.62(1) 0.41(1) 0.08(7) Uiso 1.00 calc . . . H(39) H -0.40(2) 0.54(2) 0.42(2) 0.1(1) Uiso 1.00 calc . . . H(40) H -0.48(1) 0.48(1) 0.282(9) 0.12(7) Uiso 1.00 calc . . . H(41) H -0.56(1) 0.51(1) 0.332(9) 0.07(5) Uiso 1.00 calc . . . H(42) H -0.61(1) 0.57(1) 0.20(1) 0.15(8) Uiso 1.00 calc . . . H(43) H -0.59(2) 0.66(1) 0.28(1) 0.1(1) Uiso 1.00 calc . . . H(44) H -0.52(1) 0.62(1) 0.22(1) 0.11(8) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.0498(2) 0.0698(4) 0.0510(3) 0.000(1) 0.0212(2) 0.0098(10) Cl(1) 0.049(3) 0.099(4) 0.128(6) 0.020(3) 0.013(4) 0.037(4) Cl(2) 0.061(3) 0.148(6) 0.084(4) -0.019(4) 0.007(3) -0.019(5) S(1) 0.054(2) 0.096(7) 0.059(4) 0.006(5) 0.005(3) 0.026(4) S(2) 0.049(2) 0.067(5) 0.078(5) -0.007(4) 0.028(3) -0.005(4) N(1) 0.055(8) 0.057(8) 0.025(6) -0.014(8) 0.021(5) -0.016(5) C(1) 0.044(7) 0.07(1) 0.004(9) 0.006(8) 0.001(7) -0.013(7) C(2) 0.045(7) 0.040(9) 0.07(1) -0.009(6) 0.012(8) -0.027(6) C(3) 0.05(1) 0.07(1) 0.07(1) -0.003(9) 0.03(1) -0.011(9) C(4) 0.08(1) 0.07(1) 0.07(1) -0.01(1) 0.03(1) -0.012(9) C(5) 0.081(10) 0.07(2) 0.03(1) -0.02(1) 0.01(1) -0.01(1) C(6) 0.07(2) 0.07(1) 0.03(1) 0.00(1) 0.01(1) -0.006(8) C(7) 0.063(10) 0.062(10) 0.02(1) 0.004(7) -0.001(9) 0.000(9) C(8) 0.064(9) 0.09(1) 0.06(1) -0.005(9) 0.02(1) 0.021(8) C(9) 0.13(3) 0.12(2) 0.12(2) 0.00(1) 0.07(2) -0.02(2) C(10) 0.11(1) 0.06(1) 0.11(2) 0.02(1) 0.06(1) 0.02(1) C(11) 0.12(1) 0.07(1) 0.02(1) 0.00(1) 0.03(1) -0.02(1) C(12) 0.09(2) 0.08(1) 0.02(1) -0.023(10) 0.03(1) -0.013(9) C(13) 0.03(1) 0.049(9) 0.06(1) 0.00(1) 0.00(1) -0.009(7) C(14) 0.04(1) 0.040(9) 0.04(1) -0.004(9) 0.02(1) 0.012(5) C(15) 0.08(2) 0.05(1) 0.07(2) 0.03(2) 0.03(2) 0.012(9) C(16) 0.06(2) 0.05(1) 0.09(2) 0.05(1) 0.03(2) 0.01(1) C(17) 0.029(9) 0.05(1) 0.04(1) -0.008(9) 0.011(7) -0.003(9) C(18) 0.043(9) 0.07(1) 0.02(1) 0.002(9) 0.005(7) 0.006(9) C(19) 0.071(9) 0.07(1) 0.05(1) -0.01(1) 0.035(8) 0.00(1) C(20) 0.07(1) 0.08(3) 0.15(3) -0.01(2) 0.05(2) 0.02(2) C(21) 0.04(1) 0.07(1) 0.04(1) 0.02(1) 0.02(1) -0.010(8) C(22) 0.07(1) 0.053(9) 0.036(9) -0.011(9) 0.015(9) -0.002(7) C(23) 0.08(2) 0.07(1) 0.05(1) 0.00(1) 0.03(1) -0.006(9) C(24) 0.15(4) 0.08(2) 0.11(2) 0.03(2) 0.05(3) -0.06(2) C(25) 0.048(9) 0.06(1) 0.036(8) 0.000(9) 0.016(6) -0.004(9) C(26) 0.04(1) 0.11(3) 0.06(2) 0.00(1) 0.02(1) 0.00(2) C(27) 0.04(1) 0.07(1) 0.11(2) -0.028(9) 0.03(1) 0.00(1) C(28) 0.06(1) 0.15(2) 0.10(2) -0.03(1) 0.02(1) 0.02(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1522 _refine_ls_number_parameters 483 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0437 _refine_ls_R_factor_gt 0.0437 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0350 _refine_ls_wR_factor_gt 0.0318 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.645 _refine_ls_shift/su_max 3.7360 _refine_ls_shift/su_mean 0.8630 _refine_diff_density_min -0.58 _refine_diff_density_max 0.74 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au(1) S(1) 2.26(1) 1_555 1_555 yes Au(1) S(2) 2.30(1) 1_555 1_555 yes Cl(1) C(2) 1.74(4) 1_555 1_555 yes Cl(2) C(8) 1.75(4) 1_555 1_555 yes S(1) C(1) 1.76(5) 1_555 1_555 yes S(2) C(7) 1.78(5) 1_555 1_555 yes N(1) C(13) 1.50(4) 1_555 1_555 yes N(1) C(17) 1.55(4) 1_555 1_555 yes N(1) C(21) 1.59(4) 1_555 1_555 yes N(1) C(25) 1.53(4) 1_555 1_555 yes C(1) C(2) 1.47(5) 1_555 1_555 yes C(1) C(6) 1.44(5) 1_555 1_555 yes C(2) C(3) 1.38(5) 1_555 1_555 yes C(3) C(4) 1.37(5) 1_555 1_555 yes C(3) H(1) 0.9(2) 1_555 1_555 no C(4) C(5) 1.39(5) 1_555 1_555 yes C(4) H(2) 1.0(2) 1_555 1_555 no C(5) C(6) 1.37(6) 1_555 1_555 yes C(5) H(3) 1.0(3) 1_555 1_555 no C(6) H(4) 1.2(3) 1_555 1_555 no C(7) C(8) 1.41(5) 1_555 1_555 yes C(7) C(12) 1.43(5) 1_555 1_555 yes C(8) C(9) 1.35(6) 1_555 1_555 yes C(9) C(10) 1.34(5) 1_555 1_555 yes C(9) H(5) 1.0(3) 1_555 1_555 no C(10) C(11) 1.37(6) 1_555 1_555 yes C(10) H(6) 0.9(3) 1_555 1_555 no C(11) C(12) 1.43(7) 1_555 1_555 yes C(11) H(7) 0.9(4) 1_555 1_555 no C(12) H(8) 0.8(2) 1_555 1_555 no C(13) C(14) 1.51(4) 1_555 1_555 yes C(13) H(9) 0.8(3) 1_555 1_555 no C(13) H(10) 1.0(2) 1_555 1_555 no C(14) C(15) 1.57(4) 1_555 1_555 yes C(14) H(11) 1.0(3) 1_555 1_555 no C(14) H(12) 0.9(2) 1_555 1_555 no C(15) C(16) 1.60(6) 1_555 1_555 yes C(15) H(13) 1.0(3) 1_555 1_555 no C(15) H(14) 1.0(3) 1_555 1_555 no C(16) H(15) 0.8(4) 1_555 1_555 no C(16) H(16) 1.1(3) 1_555 1_555 no C(16) H(17) 0.9(4) 1_555 1_555 no C(17) C(18) 1.51(4) 1_555 1_555 yes C(17) H(18) 1.0(2) 1_555 1_555 no C(17) H(19) 0.9(2) 1_555 1_555 no C(18) C(19) 1.51(4) 1_555 1_555 yes C(18) H(20) 0.9(2) 1_555 1_555 no C(18) H(21) 1.0(2) 1_555 1_555 no C(19) C(20) 1.45(6) 1_555 1_555 yes C(19) H(22) 0.8(2) 1_555 1_555 no C(19) H(23) 0.9(2) 1_555 1_555 no C(20) H(24) 0.7(4) 1_555 1_555 no C(20) H(25) 0.8(2) 1_555 1_555 no C(20) H(26) 1.2(4) 1_555 1_555 no C(21) C(22) 1.49(5) 1_555 1_555 yes C(21) H(27) 0.9(3) 1_555 1_555 no C(21) H(28) 1.0(2) 1_555 1_555 no C(22) C(23) 1.56(4) 1_555 1_555 yes C(22) H(29) 0.9(2) 1_555 1_555 no C(22) H(30) 0.8(2) 1_555 1_555 no C(23) C(24) 1.48(6) 1_555 1_555 yes C(23) H(31) 0.8(4) 1_555 1_555 no C(23) H(32) 0.9(2) 1_555 1_555 no C(24) H(33) 1.0(3) 1_555 1_555 no C(24) H(34) 1.0(3) 1_555 1_555 no C(24) H(35) 0.9(4) 1_555 1_555 no C(25) C(26) 1.58(4) 1_555 1_555 yes C(25) H(36) 0.9(2) 1_555 1_555 no C(25) H(37) 1.0(2) 1_555 1_555 no C(26) C(27) 1.53(6) 1_555 1_555 yes C(26) H(38) 1.0(3) 1_555 1_555 no C(26) H(39) 0.9(4) 1_555 1_555 no C(27) C(28) 1.55(6) 1_555 1_555 yes C(27) H(40) 0.9(3) 1_555 1_555 no C(27) H(41) 1.0(3) 1_555 1_555 no C(28) H(42) 0.9(3) 1_555 1_555 no C(28) H(43) 1.2(4) 1_555 1_555 no C(28) H(44) 0.7(3) 1_555 1_555 no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Au(1) S(2) 172.1(3) 1_555 1_555 1_555 yes Au(1) S(1) C(1) 109(1) 1_555 1_555 1_555 yes Au(1) S(2) C(7) 109(1) 1_555 1_555 1_555 yes C(13) N(1) C(17) 115(2) 1_555 1_555 1_555 yes C(13) N(1) C(21) 107(2) 1_555 1_555 1_555 yes C(13) N(1) C(25) 110(2) 1_555 1_555 1_555 yes C(17) N(1) C(21) 110(2) 1_555 1_555 1_555 yes C(17) N(1) C(25) 104(2) 1_555 1_555 1_555 yes C(21) N(1) C(25) 107(2) 1_555 1_555 1_555 yes S(1) C(1) C(2) 118(2) 1_555 1_555 1_555 yes S(1) C(1) C(6) 125(3) 1_555 1_555 1_555 yes C(2) C(1) C(6) 115(4) 1_555 1_555 1_555 yes Cl(1) C(2) C(1) 119(2) 1_555 1_555 1_555 yes Cl(1) C(2) C(3) 122(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 118(3) 1_555 1_555 1_555 yes C(2) C(3) C(4) 123(3) 1_555 1_555 1_555 yes C(2) C(3) H(1) 105(14) 1_555 1_555 1_555 no C(4) C(3) H(1) 130(14) 1_555 1_555 1_555 no C(3) C(4) C(5) 119(3) 1_555 1_555 1_555 yes C(3) C(4) H(2) 121(12) 1_555 1_555 1_555 no C(5) C(4) H(2) 118(12) 1_555 1_555 1_555 no C(4) C(5) C(6) 120(4) 1_555 1_555 1_555 yes C(4) C(5) H(3) 121(17) 1_555 1_555 1_555 no C(6) C(5) H(3) 118(17) 1_555 1_555 1_555 no C(1) C(6) C(5) 122(4) 1_555 1_555 1_555 yes C(1) C(6) H(4) 116(13) 1_555 1_555 1_555 no C(5) C(6) H(4) 120(13) 1_555 1_555 1_555 no S(2) C(7) C(8) 121(3) 1_555 1_555 1_555 yes S(2) C(7) C(12) 121(3) 1_555 1_555 1_555 yes C(8) C(7) C(12) 116(4) 1_555 1_555 1_555 yes Cl(2) C(8) C(7) 116(3) 1_555 1_555 1_555 yes Cl(2) C(8) C(9) 115(3) 1_555 1_555 1_555 yes C(7) C(8) C(9) 128(4) 1_555 1_555 1_555 yes C(8) C(9) C(10) 113(5) 1_555 1_555 1_555 yes C(8) C(9) H(5) 126(20) 1_555 1_555 1_555 no C(10) C(9) H(5) 118(20) 1_555 1_555 1_555 no C(9) C(10) C(11) 125(4) 1_555 1_555 1_555 yes C(9) C(10) H(6) 120(23) 1_555 1_555 1_555 no C(11) C(10) H(6) 114(22) 1_555 1_555 1_555 no C(10) C(11) C(12) 121(3) 1_555 1_555 1_555 yes C(10) C(11) H(7) 133(24) 1_555 1_555 1_555 no C(12) C(11) H(7) 105(24) 1_555 1_555 1_555 no C(7) C(12) C(11) 115(4) 1_555 1_555 1_555 yes C(7) C(12) H(8) 124(19) 1_555 1_555 1_555 no C(11) C(12) H(8) 119(18) 1_555 1_555 1_555 no N(1) C(13) C(14) 116(2) 1_555 1_555 1_555 yes N(1) C(13) H(9) 112(21) 1_555 1_555 1_555 no N(1) C(13) H(10) 104(14) 1_555 1_555 1_555 no C(14) C(13) H(9) 114(20) 1_555 1_555 1_555 no C(14) C(13) H(10) 114(12) 1_555 1_555 1_555 no H(9) C(13) H(10) 91(27) 1_555 1_555 1_555 no C(13) C(14) C(15) 107(2) 1_555 1_555 1_555 yes C(13) C(14) H(11) 107(18) 1_555 1_555 1_555 no C(13) C(14) H(12) 116(13) 1_555 1_555 1_555 no C(15) C(14) H(11) 111(19) 1_555 1_555 1_555 no C(15) C(14) H(12) 110(11) 1_555 1_555 1_555 no H(11) C(14) H(12) 103(25) 1_555 1_555 1_555 no C(14) C(15) C(16) 102(2) 1_555 1_555 1_555 yes C(14) C(15) H(13) 101(15) 1_555 1_555 1_555 no C(14) C(15) H(14) 109(16) 1_555 1_555 1_555 no C(16) C(15) H(13) 110(16) 1_555 1_555 1_555 no C(16) C(15) H(14) 112(17) 1_555 1_555 1_555 no H(13) C(15) H(14) 118(24) 1_555 1_555 1_555 no C(15) C(16) H(15) 109(36) 1_555 1_555 1_555 no C(15) C(16) H(16) 108(17) 1_555 1_555 1_555 no C(15) C(16) H(17) 99(23) 1_555 1_555 1_555 no H(15) C(16) H(16) 115(36) 1_555 1_555 1_555 no H(15) C(16) H(17) 119(43) 1_555 1_555 1_555 no H(16) C(16) H(17) 102(27) 1_555 1_555 1_555 no N(1) C(17) C(18) 114(2) 1_555 1_555 1_555 yes N(1) C(17) H(18) 112(11) 1_555 1_555 1_555 no N(1) C(17) H(19) 109(13) 1_555 1_555 1_555 no C(18) C(17) H(18) 104(12) 1_555 1_555 1_555 no C(18) C(17) H(19) 103(13) 1_555 1_555 1_555 no H(18) C(17) H(19) 112(18) 1_555 1_555 1_555 no C(17) C(18) C(19) 108(2) 1_555 1_555 1_555 yes C(17) C(18) H(20) 109(13) 1_555 1_555 1_555 no C(17) C(18) H(21) 111(12) 1_555 1_555 1_555 no C(19) C(18) H(20) 109(13) 1_555 1_555 1_555 no C(19) C(18) H(21) 112(13) 1_555 1_555 1_555 no H(20) C(18) H(21) 105(18) 1_555 1_555 1_555 no C(18) C(19) C(20) 114(3) 1_555 1_555 1_555 yes C(18) C(19) H(22) 112(18) 1_555 1_555 1_555 no C(18) C(19) H(23) 114(17) 1_555 1_555 1_555 no C(20) C(19) H(22) 110(19) 1_555 1_555 1_555 no C(20) C(19) H(23) 98(19) 1_555 1_555 1_555 no H(22) C(19) H(23) 104(25) 1_555 1_555 1_555 no C(19) C(20) H(24) 107(45) 1_555 1_555 1_555 no C(19) C(20) H(25) 108(22) 1_555 1_555 1_555 no C(19) C(20) H(26) 104(21) 1_555 1_555 1_555 no H(24) C(20) H(25) 122(42) 1_555 1_555 1_555 no H(24) C(20) H(26) 99(44) 1_555 1_555 1_555 no H(25) C(20) H(26) 113(28) 1_555 1_555 1_555 no N(1) C(21) C(22) 116(2) 1_555 1_555 1_555 yes N(1) C(21) H(27) 106(17) 1_555 1_555 1_555 no N(1) C(21) H(28) 104(13) 1_555 1_555 1_555 no C(22) C(21) H(27) 106(16) 1_555 1_555 1_555 no C(22) C(21) H(28) 113(13) 1_555 1_555 1_555 no H(27) C(21) H(28) 108(23) 1_555 1_555 1_555 no C(21) C(22) C(23) 107(2) 1_555 1_555 1_555 yes C(21) C(22) H(29) 107(13) 1_555 1_555 1_555 no C(21) C(22) H(30) 110(17) 1_555 1_555 1_555 no C(23) C(22) H(29) 111(13) 1_555 1_555 1_555 no C(23) C(22) H(30) 103(19) 1_555 1_555 1_555 no H(29) C(22) H(30) 116(22) 1_555 1_555 1_555 no C(22) C(23) C(24) 113(3) 1_555 1_555 1_555 yes C(22) C(23) H(31) 105(34) 1_555 1_555 1_555 no C(22) C(23) H(32) 111(15) 1_555 1_555 1_555 no C(24) C(23) H(31) 105(34) 1_555 1_555 1_555 no C(24) C(23) H(32) 105(16) 1_555 1_555 1_555 no H(31) C(23) H(32) 115(34) 1_555 1_555 1_555 no C(23) C(24) H(33) 114(25) 1_555 1_555 1_555 no C(23) C(24) H(34) 107(18) 1_555 1_555 1_555 no C(23) C(24) H(35) 123(22) 1_555 1_555 1_555 no H(33) C(24) H(34) 126(31) 1_555 1_555 1_555 no H(33) C(24) H(35) 84(33) 1_555 1_555 1_555 no H(34) C(24) H(35) 97(25) 1_555 1_555 1_555 no N(1) C(25) C(26) 113(2) 1_555 1_555 1_555 yes N(1) C(25) H(36) 100(16) 1_555 1_555 1_555 no N(1) C(25) H(37) 110(13) 1_555 1_555 1_555 no C(26) C(25) H(36) 108(15) 1_555 1_555 1_555 no C(26) C(25) H(37) 109(12) 1_555 1_555 1_555 no H(36) C(25) H(37) 112(19) 1_555 1_555 1_555 no C(25) C(26) C(27) 110(2) 1_555 1_555 1_555 yes C(25) C(26) H(38) 116(16) 1_555 1_555 1_555 no C(25) C(26) H(39) 103(25) 1_555 1_555 1_555 no C(27) C(26) H(38) 109(18) 1_555 1_555 1_555 no C(27) C(26) H(39) 125(26) 1_555 1_555 1_555 no H(38) C(26) H(39) 90(29) 1_555 1_555 1_555 no C(26) C(27) C(28) 112(3) 1_555 1_555 1_555 yes C(26) C(27) H(40) 112(24) 1_555 1_555 1_555 no C(26) C(27) H(41) 101(14) 1_555 1_555 1_555 no C(28) C(27) H(40) 99(20) 1_555 1_555 1_555 no C(28) C(27) H(41) 109(15) 1_555 1_555 1_555 no H(40) C(27) H(41) 121(24) 1_555 1_555 1_555 no C(27) C(28) H(42) 106(22) 1_555 1_555 1_555 no C(27) C(28) H(43) 92(19) 1_555 1_555 1_555 no C(27) C(28) H(44) 102(27) 1_555 1_555 1_555 no H(42) C(28) H(43) 113(27) 1_555 1_555 1_555 no H(42) C(28) H(44) 111(37) 1_555 1_555 1_555 no H(43) C(28) H(44) 124(35) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 Au(1) S(1) C(1) C(2) -160(1) 1_555 1_555 1_555 1_555 yes Au(1) S(1) C(1) C(6) 25(3) 1_555 1_555 1_555 1_555 yes Au(1) S(2) C(7) C(8) -174(2) 1_555 1_555 1_555 1_555 yes Au(1) S(2) C(7) C(12) -3(3) 1_555 1_555 1_555 1_555 yes Cl(1) C(2) C(1) S(1) 3(3) 1_555 1_555 1_555 1_555 yes Cl(1) C(2) C(1) C(6) 178(2) 1_555 1_555 1_555 1_555 yes Cl(1) C(2) C(3) C(4) -179(2) 1_555 1_555 1_555 1_555 yes Cl(2) C(8) C(7) S(2) -7(3) 1_555 1_555 1_555 1_555 yes Cl(2) C(8) C(7) C(12) -179(2) 1_555 1_555 1_555 1_555 yes Cl(2) C(8) C(9) C(10) -178(3) 1_555 1_555 1_555 1_555 yes S(1) Au(1) S(2) C(7) 150(5) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) C(3) -179(2) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(6) C(5) 175(2) 1_555 1_555 1_555 1_555 yes S(2) Au(1) S(1) C(1) 133(5) 1_555 1_555 1_555 1_555 yes S(2) C(7) C(8) C(9) 176(3) 1_555 1_555 1_555 1_555 yes S(2) C(7) C(12) C(11) -175(3) 1_555 1_555 1_555 1_555 yes N(1) C(13) C(14) C(15) 176(2) 1_555 1_555 1_555 1_555 yes N(1) C(17) C(18) C(19) -177(2) 1_555 1_555 1_555 1_555 yes N(1) C(21) C(22) C(23) 177(3) 1_555 1_555 1_555 1_555 yes N(1) C(25) C(26) C(27) -160(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 3(4) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) 3(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 0(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -4(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -4(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) -2(6) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) 1(6) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) -4(5) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -1(7) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) 5(6) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 1(7) 1_555 1_555 1_555 1_555 yes C(13) N(1) C(17) C(18) -53(3) 1_555 1_555 1_555 1_555 yes C(13) N(1) C(21) C(22) -179(3) 1_555 1_555 1_555 1_555 yes C(13) N(1) C(25) C(26) 59(3) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -179(4) 1_555 1_555 1_555 1_555 yes C(14) C(13) N(1) C(17) -57(4) 1_555 1_555 1_555 1_555 yes C(14) C(13) N(1) C(21) 178(3) 1_555 1_555 1_555 1_555 yes C(14) C(13) N(1) C(25) 60(4) 1_555 1_555 1_555 1_555 yes C(17) N(1) C(21) C(22) 54(4) 1_555 1_555 1_555 1_555 yes C(17) N(1) C(25) C(26) -175(3) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -176(3) 1_555 1_555 1_555 1_555 yes C(18) C(17) N(1) C(21) 68(3) 1_555 1_555 1_555 1_555 yes C(18) C(17) N(1) C(25) -175(2) 1_555 1_555 1_555 1_555 yes C(21) N(1) C(25) C(26) -58(3) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 178(4) 1_555 1_555 1_555 1_555 yes C(22) C(21) N(1) C(25) -59(4) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -60(5) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Au(1) H(18) 3.0(2) 1_555 4_555 ? Au(1) H(11) 3.2(3) 1_555 4_555 ? Au(1) H(10) 3.2(2) 1_555 3_545 ? Au(1) H(9) 3.3(3) 1_555 3_545 ? Au(1) H(6) 3.5(3) 1_555 3_545 ? Au(1) H(12) 3.5(2) 1_555 4_555 ? Au(1) H(2) 3.6(2) 1_555 3_445 ? Cl(1) H(41) 3.0(2) 1_555 4_655 ? Cl(1) H(33) 3.1(3) 1_555 2_665 ? Cl(1) H(7) 3.2(4) 1_555 3_545 ? Cl(1) H(43) 3.3(4) 1_555 4_655 ? Cl(1) H(42) 3.4(3) 1_555 4_655 ? Cl(1) H(29) 3.5(2) 1_555 2_665 ? Cl(1) H(17) 3.5(3) 1_555 2_655 ? Cl(2) H(41) 3.1(3) 1_555 3_545 ? Cl(2) H(21) 3.2(2) 1_555 1_545 ? Cl(2) H(29) 3.3(2) 1_555 1_545 ? Cl(2) H(26) 3.3(4) 1_555 1_545 ? Cl(2) H(38) 3.3(3) 1_555 3_545 ? Cl(2) H(39) 3.4(4) 1_555 3_545 ? Cl(2) H(3) 3.4(3) 1_555 3_445 ? Cl(2) H(23) 3.4(3) 1_555 1_545 ? Cl(2) H(31) 3.5(4) 1_555 1_545 ? Cl(2) H(42) 3.5(4) 1_555 4_555 ? S(1) H(11) 3.1(3) 1_555 4_555 ? S(1) H(22) 3.2(2) 1_555 4_555 ? S(1) H(18) 3.3(2) 1_555 4_555 ? S(1) H(35) 3.3(4) 1_555 2_665 ? S(1) H(6) 3.5(3) 1_555 3_545 ? S(1) H(33) 3.6(4) 1_555 2_665 ? S(1) H(7) 3.6(4) 1_555 3_545 ? S(2) H(10) 2.7(2) 1_555 3_545 ? S(2) H(26) 2.9(4) 1_555 1_545 ? S(2) H(39) 3.1(4) 1_555 3_545 ? S(2) H(2) 3.1(2) 1_555 3_445 ? S(2) H(3) 3.2(3) 1_555 3_445 ? S(2) H(28) 3.3(2) 1_555 3_545 ? S(2) H(37) 3.5(2) 1_555 4_555 ? C(1) H(34) 3.4(3) 1_555 1_645 ? C(2) H(34) 3.2(3) 1_555 1_645 ? C(2) H(29) 3.4(2) 1_555 2_665 ? C(2) H(19) 3.5(2) 1_555 2_665 ? C(3) H(19) 2.9(2) 1_555 2_665 ? C(3) H(34) 3.1(3) 1_555 1_645 ? C(3) H(42) 3.5(3) 1_555 4_655 ? C(3) H(41) 3.6(2) 1_555 4_655 ? C(4) H(34) 3.2(4) 1_555 1_645 ? C(4) H(19) 3.2(2) 1_555 2_665 ? C(4) H(26) 3.4(4) 1_555 3_545 ? C(4) H(36) 3.5(2) 1_555 2_665 ? C(4) H(18) 3.6(2) 1_555 2_665 ? C(5) H(21) 3.0(2) 1_555 3_545 ? C(5) H(26) 3.2(4) 1_555 3_545 ? C(5) H(44) 3.2(3) 1_555 2_665 ? C(5) H(36) 3.3(2) 1_555 2_665 ? C(5) H(20) 3.5(2) 1_555 3_545 ? C(5) H(34) 3.5(4) 1_555 1_645 ? C(6) H(44) 3.4(3) 1_555 2_665 ? C(6) H(21) 3.4(2) 1_555 3_545 ? C(6) H(27) 3.5(3) 1_555 3_545 ? C(6) H(9) 3.5(3) 1_555 3_545 ? C(6) H(34) 3.5(4) 1_555 1_645 ? C(6) H(36) 3.6(2) 1_555 2_665 ? C(7) H(28) 3.0(3) 1_555 3_545 ? C(7) H(40) 3.4(3) 1_555 4_555 ? C(7) H(39) 3.4(4) 1_555 3_545 ? C(7) H(38) 3.5(3) 1_555 3_545 ? C(8) H(16) 3.3(3) 1_555 1_555 ? C(8) H(40) 3.3(3) 1_555 4_555 ? C(8) H(38) 3.4(3) 1_555 3_545 ? C(8) H(42) 3.5(3) 1_555 4_555 ? C(8) H(44) 3.5(3) 1_555 4_555 ? C(8) H(39) 3.6(4) 1_555 3_545 ? C(9) H(16) 2.9(3) 1_555 1_555 ? C(9) H(14) 3.4(3) 1_555 1_555 ? C(9) H(40) 3.5(3) 1_555 4_555 ? C(9) H(2) 3.6(2) 1_555 1_455 ? C(10) H(22) 3.3(3) 1_555 2_565 ? C(10) H(14) 3.4(3) 1_555 1_555 ? C(10) H(13) 3.4(3) 1_555 1_555 ? C(10) H(16) 3.4(3) 1_555 1_555 ? C(10) H(40) 3.5(3) 1_555 4_555 ? C(10) H(2) 3.5(2) 1_555 1_455 ? C(11) H(32) 3.2(3) 1_555 3_545 ? C(11) H(22) 3.3(3) 1_555 2_565 ? C(11) H(25) 3.4(3) 1_555 2_565 ? C(11) H(40) 3.5(3) 1_555 4_555 ? C(12) H(28) 3.2(3) 1_555 3_545 ? C(12) H(12) 3.3(2) 1_555 4_555 ? C(12) H(32) 3.4(2) 1_555 3_545 ? C(12) H(40) 3.4(3) 1_555 4_555 ? C(12) H(17) 3.6(4) 1_555 4_555 ? C(14) H(35) 3.5(4) 1_555 3_545 ? C(14) H(25) 3.6(3) 1_555 3_445 ? C(15) H(35) 3.4(4) 1_555 3_545 ? C(15) H(6) 3.4(3) 1_555 1_555 ? C(15) H(5) 3.4(4) 1_555 1_555 ? C(15) H(25) 3.5(3) 1_555 3_445 ? C(16) H(43) 2.9(4) 1_555 3_545 ? C(16) H(38) 3.2(3) 1_555 3_545 ? C(16) H(5) 3.4(4) 1_555 1_555 ? C(16) H(30) 3.5(3) 1_555 3_545 ? C(18) H(3) 3.2(3) 1_555 3_455 ? C(19) H(41) 3.5(3) 1_555 3_555 ? C(19) H(7) 3.6(4) 1_555 2_564 ? C(20) H(14) 3.2(3) 1_555 3_555 ? C(20) H(7) 3.5(4) 1_555 2_564 ? C(20) H(3) 3.5(3) 1_555 3_455 ? C(21) H(4) 3.4(3) 1_555 3_455 ? C(23) H(13) 3.5(3) 1_555 3_455 ? C(23) H(42) 3.6(3) 1_555 4_565 ? C(24) H(13) 3.1(3) 1_555 3_455 ? C(24) H(20) 3.5(2) 1_555 3_455 ? C(26) H(16) 3.5(3) 1_555 3_455 ? C(27) H(23) 3.1(2) 1_555 3_445 ? C(27) H(1) 3.2(2) 1_555 4_354 ? C(27) H(25) 3.6(3) 1_555 3_445 ? C(28) H(4) 3.4(3) 1_555 2_464 ? C(28) H(1) 3.5(2) 1_555 4_354 ? C(28) H(31) 3.5(4) 1_555 4_464 ? C(28) H(3) 3.5(3) 1_555 2_464 ? H(1) H(41) 2.7(3) 1_555 4_655 ? H(1) H(42) 2.8(3) 1_555 4_655 ? H(1) H(19) 2.9(3) 1_555 2_665 ? H(1) H(23) 3.0(4) 1_555 2_665 ? H(1) H(40) 3.2(4) 1_555 4_655 ? H(1) H(34) 3.4(4) 1_555 1_645 ? H(1) H(22) 3.5(3) 1_555 2_665 ? H(1) H(5) 3.6(5) 1_555 1_655 ? H(2) H(26) 3.0(5) 1_555 3_545 ? H(2) H(6) 3.0(3) 1_555 1_655 ? H(2) H(5) 3.1(4) 1_555 1_655 ? H(2) H(18) 3.2(3) 1_555 2_665 ? H(2) H(19) 3.4(3) 1_555 2_665 ? H(2) H(24) 3.5(6) 1_555 3_545 ? H(2) H(14) 3.6(4) 1_555 1_655 ? H(3) H(26) 2.6(5) 1_555 3_545 ? H(3) H(44) 2.9(4) 1_555 2_665 ? H(3) H(20) 3.2(3) 1_555 3_545 ? H(3) H(24) 3.4(5) 1_555 3_545 ? H(3) H(27) 3.4(4) 1_555 3_545 ? H(4) H(27) 2.5(4) 1_555 3_545 ? H(4) H(9) 3.0(4) 1_555 3_545 ? H(4) H(44) 3.2(4) 1_555 2_665 ? H(4) H(21) 3.2(4) 1_555 3_545 ? H(4) H(43) 3.4(5) 1_555 2_665 ? H(4) H(28) 3.5(4) 1_555 3_545 ? H(5) H(16) 2.6(5) 1_555 1_555 ? H(5) H(14) 2.9(5) 1_555 1_555 ? H(5) H(33) 3.3(5) 1_555 1_545 ? H(5) H(24) 3.5(6) 1_555 3_445 ? H(5) H(17) 3.6(5) 1_555 1_555 ? H(6) H(14) 3.0(4) 1_555 1_555 ? H(6) H(22) 3.0(4) 1_555 2_565 ? H(6) H(13) 3.1(4) 1_555 1_555 ? H(7) H(25) 3.0(4) 1_555 2_565 ? H(7) H(22) 3.0(4) 1_555 2_565 ? H(7) H(17) 3.3(5) 1_555 4_555 ? H(7) H(32) 3.3(4) 1_555 3_545 ? H(8) H(12) 2.9(3) 1_555 4_555 ? H(8) H(17) 2.9(4) 1_555 4_555 ? H(8) H(28) 3.3(4) 1_555 3_545 ? H(8) H(32) 3.5(3) 1_555 3_545 ? H(10) H(26) 3.6(4) 1_555 3_445 ? H(11) H(35) 3.0(5) 1_555 3_545 ? H(12) H(25) 3.0(3) 1_555 3_445 ? H(13) H(35) 2.6(5) 1_555 3_545 ? H(13) H(32) 2.9(4) 1_555 3_545 ? H(13) H(34) 3.0(4) 1_555 3_545 ? H(14) H(25) 2.9(4) 1_555 3_445 ? H(14) H(26) 3.1(5) 1_555 3_445 ? H(14) H(24) 3.2(7) 1_555 3_445 ? H(15) H(43) 2.7(6) 1_555 3_545 ? H(15) H(30) 2.9(5) 1_555 3_545 ? H(15) H(38) 3.1(5) 1_555 3_545 ? H(15) H(35) 3.2(6) 1_555 3_545 ? H(15) H(32) 3.4(5) 1_555 3_545 ? H(16) H(38) 2.6(4) 1_555 3_545 ? H(16) H(43) 2.7(5) 1_555 3_545 ? H(16) H(41) 3.5(4) 1_555 3_545 ? H(16) H(32) 3.6(4) 1_555 3_545 ? H(17) H(43) 2.8(5) 1_555 3_545 ? H(17) H(25) 3.1(4) 1_555 3_445 ? H(20) H(35) 2.8(4) 1_555 3_545 ? H(20) H(34) 3.3(3) 1_555 3_545 ? H(20) H(33) 3.5(4) 1_555 3_545 ? H(23) H(41) 2.6(4) 1_555 3_555 ? H(23) H(40) 2.9(4) 1_555 3_555 ? H(24) H(33) 3.2(6) 1_555 3_545 ? H(24) H(35) 3.4(6) 1_555 3_545 ? H(25) H(40) 3.2(4) 1_555 3_555 ? H(25) H(39) 3.3(5) 1_555 3_555 ? H(25) H(41) 3.6(4) 1_555 3_555 ? H(26) H(39) 3.3(6) 1_555 3_555 ? H(31) H(42) 2.8(5) 1_555 4_565 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; data_2 #------------------------------------------------------------------------------ _audit_creation_date 'Fri Jun 25 19:35:50 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 685.82 _chemical_formula_analytical ? _chemical_formula_sum 'C30 H50 Au N S2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 14.222(2) _cell_length_b 13.923(2) _cell_length_c 16.953(2) _cell_angle_alpha 90 _cell_angle_beta 109.173(10) _cell_angle_gamma 90 _cell_volume 3170.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c ' _symmetry_Int_Tables_number 9 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392.00 _exptl_absorpt_coefficient_mu 4.805 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.717 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -4.64 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 -4 2 2 -2 -1 3 0 _diffrn_reflns_number 3773 _reflns_number_total 3631 _reflns_number_gt 1992 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_av_sigmaI/netI 0.083 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02385 _diffrn_orient_matrix_UB_12 0.06795 _diffrn_orient_matrix_UB_13 0.00942 _diffrn_orient_matrix_UB_21 0.06825 _diffrn_orient_matrix_UB_22 -0.02132 _diffrn_orient_matrix_UB_23 0.00306 _diffrn_orient_matrix_UB_31 -0.01773 _diffrn_orient_matrix_UB_32 0.00933 _diffrn_orient_matrix_UB_33 -0.06166 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Au' 'Au' -2.013 8.802 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au(1) Au 0.3231 -0.01835(3) 0.6871 0.0697(1) Uani 1.00 d . . . S(1) S 0.4870(7) -0.0233(7) 0.7678(6) 0.101(3) Uani 1.00 d . . . S(2) S 0.1603(7) -0.0344(6) 0.6099(5) 0.072(2) Uani 1.00 d . . . N(1) N -0.246(1) 0.633(1) 0.4163(10) 0.048(4) Uani 1.00 d . . . C(1) C 0.554(2) 0.066(2) 0.726(1) 0.073(6) Uani 1.00 d . . . C(2) C 0.659(1) 0.047(1) 0.751(1) 0.073(6) Uani 1.00 d . . . C(3) C 0.714(1) 0.113(2) 0.721(2) 0.096(7) Uani 1.00 d . . . C(4) C 0.675(2) 0.190(2) 0.680(2) 0.097(8) Uani 1.00 d . . . C(5) C 0.572(2) 0.212(2) 0.654(1) 0.090(8) Uani 1.00 d . . . C(6) C 0.513(2) 0.145(3) 0.683(2) 0.09(1) Uani 1.00 d . . . C(7) C 0.712(2) -0.043(2) 0.807(2) 0.12(1) Uani 1.00 d . . . C(8) C 0.091(2) 0.063(2) 0.6233(10) 0.049(5) Uani 1.00 d . . . C(9) C -0.015(2) 0.063(2) 0.581(1) 0.087(7) Uani 1.00 d . . . C(10) C -0.070(2) 0.136(2) 0.596(1) 0.100(8) Uani 1.00 d . . . C(11) C -0.031(3) 0.211(2) 0.642(2) 0.13(1) Uani 1.00 d . . . C(12) C 0.070(3) 0.213(2) 0.686(1) 0.096(9) Uani 1.00 d . . . C(13) C 0.137(3) 0.139(3) 0.679(2) 0.09(1) Uani 1.00 d . . . C(14) C -0.060(2) -0.016(2) 0.525(2) 0.092(8) Uani 1.00 d . . . C(15) C -0.200(2) 0.540(2) 0.466(1) 0.058(6) Uani 1.00 d . . . C(16) C -0.184(2) 0.462(2) 0.409(2) 0.070(8) Uani 1.00 d . . . C(17) C -0.142(1) 0.372(2) 0.456(2) 0.074(7) Uani 1.00 d . . . C(18) C -0.125(2) 0.294(2) 0.403(2) 0.11(1) Uani 1.00 d . . . C(19) C -0.261(1) 0.699(1) 0.4852(10) 0.055(5) Uani 1.00 d . . . C(20) C -0.302(1) 0.798(1) 0.4599(9) 0.074(5) Uani 1.00 d . . . C(21) C -0.323(1) 0.852(2) 0.532(1) 0.094(8) Uani 1.00 d . . . C(22) C -0.365(2) 0.947(2) 0.509(2) 0.11(1) Uani 1.00 d . . . C(23) C -0.178(1) 0.682(1) 0.375(1) 0.056(5) Uani 1.00 d . . . C(24) C -0.073(1) 0.700(1) 0.4294(9) 0.073(5) Uani 1.00 d . . . C(25) C -0.016(1) 0.756(1) 0.381(1) 0.091(7) Uani 1.00 d . . . C(26) C 0.087(3) 0.768(3) 0.424(2) 0.12(1) Uani 1.00 d . . . C(27) C -0.345(1) 0.618(1) 0.3482(7) 0.064(4) Uani 1.00 d . . . C(28) C -0.422(1) 0.572(2) 0.382(1) 0.087(7) Uani 1.00 d . . . C(29) C -0.507(2) 0.533(2) 0.305(2) 0.092(8) Uani 1.00 d . . . C(30) C -0.563(1) 0.604(2) 0.242(1) 0.131(9) Uani 1.00 d . . . H(1) H 0.782(9) 0.093(8) 0.727(8) 0.087(6) Uiso 1.00 calc . . . H(2) H 0.71(1) 0.25(1) 0.665(9) 0.116(5) Uiso 1.00 calc . . . H(3) H 0.55(1) 0.26(2) 0.620(10) 0.116(4) Uiso 1.00 calc . . . H(4) H 0.449(7) 0.150(8) 0.677(6) 0.009(10) Uiso 1.00 calc . . . H(5) H 0.67(1) -0.09(1) 0.83(1) 0.138(4) Uiso 1.00 calc . . . H(6) H 0.72(2) -0.08(1) 0.76(1) 0.147(4) Uiso 1.00 calc . . . H(7) H 0.778(10) -0.01(1) 0.863(9) 0.080(6) Uiso 1.00 calc . . . H(8) H -0.16(1) 0.121(9) 0.562(9) 0.123(5) Uiso 1.00 calc . . . H(9) H -0.06(2) 0.27(2) 0.65(2) 0.276(2) Uiso 1.00 calc . . . H(10) H 0.11(2) 0.26(2) 0.73(1) 0.126(3) Uiso 1.00 calc . . . H(11) H 0.22(1) 0.14(1) 0.71(1) 0.098(4) Uiso 1.00 calc . . . H(12) H -0.02(1) -0.04(1) 0.496(9) 0.097(4) Uiso 1.00 calc . . . H(13) H -0.11(1) -0.06(1) 0.56(1) 0.140(3) Uiso 1.00 calc . . . H(14) H -0.09(1) 0.02(1) 0.46(1) 0.197(4) Uiso 1.00 calc . . . H(15) H -0.139(9) 0.551(8) 0.508(7) 0.032(7) Uiso 1.00 calc . . . H(16) H -0.23(1) 0.51(1) 0.489(10) 0.070(7) Uiso 1.00 calc . . . H(17) H -0.13(2) 0.48(2) 0.37(2) 0.199(3) Uiso 1.00 calc . . . H(18) H -0.247(9) 0.443(9) 0.365(9) 0.087(5) Uiso 1.00 calc . . . H(19) H -0.07(1) 0.39(1) 0.503(10) 0.088(5) Uiso 1.00 calc . . . H(20) H -0.18(1) 0.35(1) 0.50(1) 0.072(3) Uiso 1.00 calc . . . H(21) H -0.08(2) 0.31(2) 0.38(2) 0.115(3) Uiso 1.00 calc . . . H(22) H -0.10(1) 0.22(1) 0.43(1) 0.134(4) Uiso 1.00 calc . . . H(23) H -0.19(1) 0.28(1) 0.35(1) 0.126(4) Uiso 1.00 calc . . . H(24) H -0.300(8) 0.664(8) 0.507(7) 0.057(7) Uiso 1.00 calc . . . H(25) H -0.21(1) 0.698(8) 0.534(7) 0.050(8) Uiso 1.00 calc . . . H(26) H -0.36(1) 0.784(9) 0.413(9) 0.104(6) Uiso 1.00 calc . . . H(27) H -0.27(1) 0.828(8) 0.440(8) 0.081(6) Uiso 1.00 calc . . . H(28) H -0.36(1) 0.80(1) 0.550(9) 0.110(5) Uiso 1.00 calc . . . H(29) H -0.29(2) 0.87(2) 0.55(1) 0.135(2) Uiso 1.00 calc . . . H(30) H -0.43(2) 0.95(2) 0.44(2) 0.221(2) Uiso 1.00 calc . . . H(31) H -0.36(1) 0.99(1) 0.55(1) 0.056(3) Uiso 1.00 calc . . . H(32) H -0.32(1) 0.99(1) 0.49(1) 0.122(3) Uiso 1.00 calc . . . H(33) H -0.211(8) 0.743(7) 0.354(7) 0.069(7) Uiso 1.00 calc . . . H(34) H -0.182(7) 0.634(7) 0.324(6) 0.047(9) Uiso 1.00 calc . . . H(35) H -0.061(10) 0.733(9) 0.488(9) 0.104(6) Uiso 1.00 calc . . . H(36) H -0.045(8) 0.642(7) 0.441(7) 0.058(6) Uiso 1.00 calc . . . H(37) H -0.04(1) 0.81(1) 0.36(1) 0.171(3) Uiso 1.00 calc . . . H(38) H -0.033(10) 0.727(9) 0.335(8) 0.085(6) Uiso 1.00 calc . . . H(39) H 0.11(2) 0.82(1) 0.49(1) 0.221(3) Uiso 1.00 calc . . . H(40) H 0.111(10) 0.808(9) 0.374(8) 0.101(6) Uiso 1.00 calc . . . H(41) H 0.11(2) 0.73(2) 0.43(2) 0.116(2) Uiso 1.00 calc . . . H(42) H -0.367(8) 0.680(8) 0.319(7) 0.084(7) Uiso 1.00 calc . . . H(43) H -0.334(7) 0.577(7) 0.303(6) 0.064(8) Uiso 1.00 calc . . . H(44) H -0.45(1) 0.63(1) 0.42(1) 0.117(5) Uiso 1.00 calc . . . H(45) H -0.40(1) 0.52(1) 0.41(1) 0.093(5) Uiso 1.00 calc . . . H(46) H -0.491(9) 0.484(10) 0.264(8) 0.112(5) Uiso 1.00 calc . . . H(47) H -0.545(9) 0.493(9) 0.324(9) 0.081(6) Uiso 1.00 calc . . . H(48) H -0.52(2) 0.64(2) 0.22(1) 0.217(3) Uiso 1.00 calc . . . H(49) H -0.592(9) 0.654(8) 0.283(8) 0.055(6) Uiso 1.00 calc . . . H(50) H -0.610(10) 0.573(10) 0.20(1) 0.137(4) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.0613(2) 0.0989(3) 0.0541(2) -0.002(1) 0.0260(2) 0.0077(10) S(1) 0.060(5) 0.161(9) 0.084(5) 0.007(4) 0.027(4) 0.050(4) S(2) 0.069(6) 0.081(5) 0.066(4) -0.013(3) 0.021(4) -0.001(3) N(1) 0.040(9) 0.065(9) 0.040(6) -0.013(8) 0.014(7) 0.003(6) C(1) 0.07(1) 0.12(2) 0.018(9) -0.02(1) 0.006(8) 0.00(1) C(2) 0.060(10) 0.07(1) 0.09(1) -0.001(8) 0.02(1) -0.02(1) C(3) 0.07(1) 0.11(2) 0.11(2) -0.02(1) 0.02(1) -0.04(1) C(4) 0.09(2) 0.08(2) 0.11(2) 0.00(1) 0.03(1) 0.00(1) C(5) 0.14(2) 0.08(1) 0.04(1) -0.01(1) 0.02(1) 0.02(1) C(6) 0.07(2) 0.12(3) 0.07(2) 0.01(2) 0.01(1) 0.01(1) C(7) 0.07(1) 0.10(2) 0.18(3) 0.02(1) 0.04(2) 0.00(2) C(8) 0.06(1) 0.07(1) 0.017(8) -0.019(8) 0.014(7) 0.000(7) C(9) 0.09(1) 0.11(2) 0.07(1) 0.02(1) 0.04(1) 0.02(1) C(10) 0.11(2) 0.10(2) 0.10(2) 0.01(1) 0.05(1) 0.00(1) C(11) 0.17(3) 0.12(2) 0.15(3) 0.04(2) 0.10(2) 0.04(2) C(12) 0.16(2) 0.10(2) 0.04(1) -0.04(2) 0.04(2) -0.02(1) C(13) 0.12(3) 0.08(2) 0.07(2) -0.02(2) 0.05(2) 0.00(1) C(14) 0.07(1) 0.12(2) 0.09(1) -0.04(1) 0.03(1) -0.01(1) C(15) 0.06(1) 0.08(1) 0.048(10) -0.01(1) 0.024(9) -0.006(8) C(16) 0.10(2) 0.06(1) 0.07(1) 0.00(1) 0.06(2) 0.006(9) C(17) 0.04(1) 0.08(2) 0.08(1) -0.01(1) 0.00(1) 0.00(1) C(18) 0.11(2) 0.09(2) 0.14(2) 0.02(2) 0.07(2) 0.02(2) C(19) 0.06(1) 0.06(1) 0.043(9) -0.001(10) 0.011(8) -0.005(8) C(20) 0.07(1) 0.09(1) 0.072(10) -0.014(9) 0.033(8) 0.002(9) C(21) 0.09(1) 0.11(2) 0.08(1) 0.00(1) 0.03(1) -0.02(1) C(22) 0.18(3) 0.08(2) 0.09(2) 0.03(2) 0.05(2) -0.02(1) C(23) 0.052(8) 0.08(1) 0.049(7) -0.017(8) 0.027(7) 0.006(8) C(24) 0.06(1) 0.10(1) 0.07(1) -0.023(8) 0.035(8) -0.004(9) C(25) 0.09(1) 0.11(1) 0.10(1) -0.05(1) 0.06(1) -0.03(1) C(26) 0.11(3) 0.14(4) 0.11(2) -0.05(2) 0.04(2) 0.00(2) C(27) 0.050(8) 0.09(1) 0.041(7) -0.010(8) 0.008(6) 0.003(7) C(28) 0.043(9) 0.13(2) 0.09(1) -0.03(1) 0.019(8) 0.01(1) C(29) 0.07(1) 0.11(2) 0.09(2) 0.00(1) 0.02(1) 0.02(1) C(30) 0.09(1) 0.20(2) 0.10(2) -0.03(1) 0.02(1) 0.01(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1992 _refine_ls_number_parameters 505 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0243 _refine_ls_wR_factor_gt 0.0243 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.476 _refine_ls_shift/su_max 2.5860 _refine_ls_shift/su_mean 0.4740 _refine_diff_density_min -0.65 _refine_diff_density_max 0.75 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au(1) S(1) 2.28(1) 1_555 1_555 yes Au(1) S(2) 2.27(1) 1_555 1_555 yes S(1) C(1) 1.84(3) 1_555 1_555 yes S(2) C(8) 1.74(3) 1_555 1_555 yes N(1) C(15) 1.56(3) 1_555 1_555 yes N(1) C(19) 1.56(3) 1_555 1_555 yes N(1) C(23) 1.54(2) 1_555 1_555 yes N(1) C(27) 1.51(2) 1_555 1_555 yes C(1) C(2) 1.44(3) 1_555 1_555 yes C(1) C(6) 1.34(5) 1_555 1_555 yes C(2) C(3) 1.41(3) 1_555 1_555 yes C(2) C(7) 1.59(4) 1_555 1_555 yes C(3) C(4) 1.29(3) 1_555 1_555 yes C(4) C(5) 1.42(4) 1_555 1_555 yes C(5) C(6) 1.45(4) 1_555 1_555 yes C(8) C(9) 1.44(3) 1_555 1_555 yes C(8) C(13) 1.43(4) 1_555 1_555 yes C(9) C(10) 1.36(3) 1_555 1_555 yes C(9) C(14) 1.46(4) 1_555 1_555 yes C(10) C(11) 1.30(4) 1_555 1_555 yes C(11) C(12) 1.39(5) 1_555 1_555 yes C(12) C(13) 1.43(5) 1_555 1_555 yes C(15) C(16) 1.52(2) 1_555 1_555 yes C(16) C(17) 1.49(4) 1_555 1_555 yes C(17) C(18) 1.48(4) 1_555 1_555 yes C(19) C(20) 1.50(3) 1_555 1_555 yes C(20) C(21) 1.55(3) 1_555 1_555 yes C(21) C(22) 1.46(4) 1_555 1_555 yes C(23) C(24) 1.50(2) 1_555 1_555 yes C(24) C(25) 1.54(2) 1_555 1_555 yes C(25) C(26) 1.41(5) 1_555 1_555 yes C(27) C(28) 1.54(2) 1_555 1_555 yes C(28) C(29) 1.56(3) 1_555 1_555 yes C(29) C(30) 1.48(3) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Au(1) S(2) 172.5(2) 1_555 1_555 1_555 yes Au(1) S(1) C(1) 107.6(10) 1_555 1_555 1_555 yes Au(1) S(2) C(8) 111.5(9) 1_555 1_555 1_555 yes C(15) N(1) C(19) 103(1) 1_555 1_555 1_555 yes C(15) N(1) C(23) 113(1) 1_555 1_555 1_555 yes C(15) N(1) C(27) 115(1) 1_555 1_555 1_555 yes C(19) N(1) C(23) 109(1) 1_555 1_555 1_555 yes C(19) N(1) C(27) 109(1) 1_555 1_555 1_555 yes C(23) N(1) C(27) 105(1) 1_555 1_555 1_555 yes S(1) C(1) C(2) 112(2) 1_555 1_555 1_555 yes S(1) C(1) C(6) 124(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 122(3) 1_555 1_555 1_555 yes C(1) C(2) C(3) 114(2) 1_555 1_555 1_555 yes C(1) C(2) C(7) 123(2) 1_555 1_555 1_555 yes C(3) C(2) C(7) 121(2) 1_555 1_555 1_555 yes C(2) C(3) C(4) 123(2) 1_555 1_555 1_555 yes C(2) C(3) H(1) 115(8) 1_555 1_555 1_555 no C(4) C(3) H(1) 121(8) 1_555 1_555 1_555 no C(3) C(4) C(5) 123(2) 1_555 1_555 1_555 yes C(3) C(4) H(2) 129(9) 1_555 1_555 1_555 no C(5) C(4) H(2) 106(9) 1_555 1_555 1_555 no C(4) C(5) C(6) 114(2) 1_555 1_555 1_555 yes C(4) C(5) H(3) 118(13) 1_555 1_555 1_555 no C(6) C(5) H(3) 126(13) 1_555 1_555 1_555 no C(1) C(6) C(5) 120(2) 1_555 1_555 1_555 yes C(1) C(6) H(4) 112(9) 1_555 1_555 1_555 no C(5) C(6) H(4) 126(9) 1_555 1_555 1_555 no C(2) C(7) H(5) 120(10) 1_555 1_555 1_555 no C(2) C(7) H(6) 100(14) 1_555 1_555 1_555 no C(2) C(7) H(7) 104(7) 1_555 1_555 1_555 no H(5) C(7) H(6) 94(15) 1_555 1_555 1_555 no H(5) C(7) H(7) 113(13) 1_555 1_555 1_555 no H(6) C(7) H(7) 123(15) 1_555 1_555 1_555 no S(2) C(8) C(9) 119(1) 1_555 1_555 1_555 yes S(2) C(8) C(13) 120(2) 1_555 1_555 1_555 yes C(9) C(8) C(13) 120(3) 1_555 1_555 1_555 yes C(8) C(9) C(10) 118(2) 1_555 1_555 1_555 yes C(8) C(9) C(14) 119(2) 1_555 1_555 1_555 yes C(10) C(9) C(14) 121(2) 1_555 1_555 1_555 yes C(9) C(10) C(11) 123(2) 1_555 1_555 1_555 yes C(9) C(10) H(8) 109(7) 1_555 1_555 1_555 no C(11) C(10) H(8) 127(7) 1_555 1_555 1_555 no C(10) C(11) C(12) 120(2) 1_555 1_555 1_555 yes C(10) C(11) H(9) 134(21) 1_555 1_555 1_555 no C(12) C(11) H(9) 105(21) 1_555 1_555 1_555 no C(11) C(12) C(13) 122(2) 1_555 1_555 1_555 yes C(11) C(12) H(10) 130(17) 1_555 1_555 1_555 no C(13) C(12) H(10) 107(16) 1_555 1_555 1_555 no C(8) C(13) C(12) 114(3) 1_555 1_555 1_555 yes C(8) C(13) H(11) 117(9) 1_555 1_555 1_555 no C(12) C(13) H(11) 126(10) 1_555 1_555 1_555 no C(9) C(14) H(12) 116(9) 1_555 1_555 1_555 no C(9) C(14) H(13) 105(9) 1_555 1_555 1_555 no C(9) C(14) H(14) 103(10) 1_555 1_555 1_555 no H(12) C(14) H(13) 126(14) 1_555 1_555 1_555 no H(12) C(14) H(14) 78(12) 1_555 1_555 1_555 no H(13) C(14) H(14) 122(14) 1_555 1_555 1_555 no N(1) C(15) C(16) 112(1) 1_555 1_555 1_555 yes N(1) C(15) H(15) 113(8) 1_555 1_555 1_555 no N(1) C(15) H(16) 117(12) 1_555 1_555 1_555 no C(16) C(15) H(15) 108(8) 1_555 1_555 1_555 no C(16) C(15) H(16) 101(12) 1_555 1_555 1_555 no H(15) C(15) H(16) 103(14) 1_555 1_555 1_555 no C(15) C(16) C(17) 112(1) 1_555 1_555 1_555 yes C(15) C(16) H(17) 119(14) 1_555 1_555 1_555 no C(15) C(16) H(18) 113(9) 1_555 1_555 1_555 no C(17) C(16) H(17) 101(13) 1_555 1_555 1_555 no C(17) C(16) H(18) 106(8) 1_555 1_555 1_555 no H(17) C(16) H(18) 101(17) 1_555 1_555 1_555 no C(16) C(17) C(18) 113(2) 1_555 1_555 1_555 yes C(16) C(17) H(19) 106(8) 1_555 1_555 1_555 no C(16) C(17) H(20) 115(9) 1_555 1_555 1_555 no C(18) C(17) H(19) 109(8) 1_555 1_555 1_555 no C(18) C(17) H(20) 113(10) 1_555 1_555 1_555 no H(19) C(17) H(20) 95(14) 1_555 1_555 1_555 no C(17) C(18) H(21) 113(19) 1_555 1_555 1_555 no C(17) C(18) H(22) 119(10) 1_555 1_555 1_555 no C(17) C(18) H(23) 112(11) 1_555 1_555 1_555 no H(21) C(18) H(22) 103(21) 1_555 1_555 1_555 no H(21) C(18) H(23) 100(23) 1_555 1_555 1_555 no H(22) C(18) H(23) 106(15) 1_555 1_555 1_555 no N(1) C(19) C(20) 117(1) 1_555 1_555 1_555 yes N(1) C(19) H(24) 103(7) 1_555 1_555 1_555 no N(1) C(19) H(25) 111(7) 1_555 1_555 1_555 no C(20) C(19) H(24) 112(7) 1_555 1_555 1_555 no C(20) C(19) H(25) 113(7) 1_555 1_555 1_555 no H(24) C(19) H(25) 94(12) 1_555 1_555 1_555 no C(19) C(20) C(21) 112(1) 1_555 1_555 1_555 yes C(19) C(20) H(26) 101(9) 1_555 1_555 1_555 no C(19) C(20) H(27) 111(11) 1_555 1_555 1_555 no C(21) C(20) H(26) 115(9) 1_555 1_555 1_555 no C(21) C(20) H(27) 113(11) 1_555 1_555 1_555 no H(26) C(20) H(27) 102(13) 1_555 1_555 1_555 no C(20) C(21) C(22) 113(2) 1_555 1_555 1_555 yes C(20) C(21) H(28) 97(9) 1_555 1_555 1_555 no C(20) C(21) H(29) 107(30) 1_555 1_555 1_555 no C(22) C(21) H(28) 124(9) 1_555 1_555 1_555 no C(22) C(21) H(29) 86(29) 1_555 1_555 1_555 no H(28) C(21) H(29) 128(28) 1_555 1_555 1_555 no C(21) C(22) H(30) 114(16) 1_555 1_555 1_555 no C(21) C(22) H(31) 114(10) 1_555 1_555 1_555 no C(21) C(22) H(32) 116(11) 1_555 1_555 1_555 no H(30) C(22) H(31) 125(18) 1_555 1_555 1_555 no H(30) C(22) H(32) 90(17) 1_555 1_555 1_555 no H(31) C(22) H(32) 88(16) 1_555 1_555 1_555 no N(1) C(23) C(24) 116(1) 1_555 1_555 1_555 yes N(1) C(23) H(33) 104(7) 1_555 1_555 1_555 no N(1) C(23) H(34) 101(5) 1_555 1_555 1_555 no C(24) C(23) H(33) 110(7) 1_555 1_555 1_555 no C(24) C(23) H(34) 111(5) 1_555 1_555 1_555 no H(33) C(23) H(34) 111(9) 1_555 1_555 1_555 no C(23) C(24) C(25) 110(1) 1_555 1_555 1_555 yes C(23) C(24) H(35) 118(7) 1_555 1_555 1_555 no C(23) C(24) H(36) 105(8) 1_555 1_555 1_555 no C(25) C(24) H(35) 109(7) 1_555 1_555 1_555 no C(25) C(24) H(36) 107(8) 1_555 1_555 1_555 no H(35) C(24) H(36) 105(11) 1_555 1_555 1_555 no C(24) C(25) C(26) 114(1) 1_555 1_555 1_555 yes C(24) C(25) H(37) 115(14) 1_555 1_555 1_555 no C(24) C(25) H(38) 102(10) 1_555 1_555 1_555 no C(26) C(25) H(37) 107(14) 1_555 1_555 1_555 no C(26) C(25) H(38) 118(10) 1_555 1_555 1_555 no H(37) C(25) H(38) 96(17) 1_555 1_555 1_555 no C(25) C(26) H(39) 114(13) 1_555 1_555 1_555 no C(25) C(26) H(40) 100(7) 1_555 1_555 1_555 no C(25) C(26) H(41) 118(39) 1_555 1_555 1_555 no H(39) C(26) H(40) 108(12) 1_555 1_555 1_555 no H(39) C(26) H(41) 109(39) 1_555 1_555 1_555 no H(40) C(26) H(41) 104(35) 1_555 1_555 1_555 no N(1) C(27) C(28) 111(1) 1_555 1_555 1_555 yes N(1) C(27) H(42) 108(7) 1_555 1_555 1_555 no N(1) C(27) H(43) 108(6) 1_555 1_555 1_555 no C(28) C(27) H(42) 113(7) 1_555 1_555 1_555 no C(28) C(27) H(43) 110(6) 1_555 1_555 1_555 no H(42) C(27) H(43) 102(9) 1_555 1_555 1_555 no C(27) C(28) C(29) 106(1) 1_555 1_555 1_555 yes C(27) C(28) H(44) 110(8) 1_555 1_555 1_555 no C(27) C(28) H(45) 114(10) 1_555 1_555 1_555 no C(29) C(28) H(44) 110(8) 1_555 1_555 1_555 no C(29) C(28) H(45) 101(11) 1_555 1_555 1_555 no H(44) C(28) H(45) 112(13) 1_555 1_555 1_555 no C(28) C(29) C(30) 116(2) 1_555 1_555 1_555 yes C(28) C(29) H(46) 120(7) 1_555 1_555 1_555 no C(28) C(29) H(47) 107(9) 1_555 1_555 1_555 no C(30) C(29) H(46) 98(8) 1_555 1_555 1_555 no C(30) C(29) H(47) 115(8) 1_555 1_555 1_555 no H(46) C(29) H(47) 98(13) 1_555 1_555 1_555 no C(29) C(30) H(48) 115(15) 1_555 1_555 1_555 no C(29) C(30) H(49) 100(6) 1_555 1_555 1_555 no C(29) C(30) H(50) 108(11) 1_555 1_555 1_555 no H(48) C(30) H(49) 105(17) 1_555 1_555 1_555 no H(48) C(30) H(50) 110(20) 1_555 1_555 1_555 no H(49) C(30) H(50) 115(13) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 Au(1) S(1) C(1) C(2) -159(1) 1_555 1_555 1_555 1_555 yes Au(1) S(1) C(1) C(6) 26(3) 1_555 1_555 1_555 1_555 yes Au(1) S(2) C(8) C(9) -178(1) 1_555 1_555 1_555 1_555 yes Au(1) S(2) C(8) C(13) 0(2) 1_555 1_555 1_555 1_555 yes S(1) Au(1) S(2) C(8) 141(3) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) C(3) 179(1) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) C(7) 1(3) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(6) C(5) 178(2) 1_555 1_555 1_555 1_555 yes S(2) Au(1) S(1) C(1) 145(3) 1_555 1_555 1_555 1_555 yes S(2) C(8) C(9) C(10) 175(1) 1_555 1_555 1_555 1_555 yes S(2) C(8) C(9) C(14) -2(2) 1_555 1_555 1_555 1_555 yes S(2) C(8) C(13) C(12) -178(1) 1_555 1_555 1_555 1_555 yes N(1) C(15) C(16) C(17) -178(2) 1_555 1_555 1_555 1_555 yes N(1) C(19) C(20) C(21) 173(1) 1_555 1_555 1_555 1_555 yes N(1) C(23) C(24) C(25) -176(1) 1_555 1_555 1_555 1_555 yes N(1) C(27) C(28) C(29) -163(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 6(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -4(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 5(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -6(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -6(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 5(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) -175(2) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(7) 176(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 6(4) 1_555 1_555 1_555 1_555 yes C(8) C(13) C(12) C(11) 0(4) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(13) C(12) -1(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -8(4) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(8) C(13) -1(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 4(4) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(9) C(14) -175(2) 1_555 1_555 1_555 1_555 yes C(13) C(8) C(9) C(14) -179(2) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(19) C(20) 178(1) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(23) C(24) -49(2) 1_555 1_555 1_555 1_555 yes C(15) N(1) C(27) C(28) 56(2) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -179(2) 1_555 1_555 1_555 1_555 yes C(16) C(15) N(1) C(19) 176(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) N(1) C(23) -64(2) 1_555 1_555 1_555 1_555 yes C(16) C(15) N(1) C(27) 57(2) 1_555 1_555 1_555 1_555 yes C(19) N(1) C(23) C(24) 64(1) 1_555 1_555 1_555 1_555 yes C(19) N(1) C(27) C(28) -59(2) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) -178(2) 1_555 1_555 1_555 1_555 yes C(20) C(19) N(1) C(23) 57(2) 1_555 1_555 1_555 1_555 yes C(20) C(19) N(1) C(27) -58(2) 1_555 1_555 1_555 1_555 yes C(23) N(1) C(27) C(28) -177(1) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) -174(2) 1_555 1_555 1_555 1_555 yes C(24) C(23) N(1) C(27) -176(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) -62(2) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ;