# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_5 _database_code_depnum_ccdc_archive 'CCDC 840560' #TrackingRef 'web_deposit_cif_file_0_NasserSafari_1313955672.5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C6 H4 Au Cl2 N2 S2 1-, Au Cl4 1+' _chemical_formula_sum 'C6 H4 Au2 Cl6 N2 S2' _chemical_formula_weight 774.87 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 9.3995(13) _cell_length_b 16.1739(17) _cell_length_c 10.5602(12) _cell_angle_alpha 90.00 _cell_angle_beta 97.940(10) _cell_angle_gamma 90.00 _cell_volume 1590.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 897 _cell_measurement_theta_min 3 _cell_measurement_theta_max 26 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.237 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 19.683 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.084 _exptl_absorpt_correction_T_max 0.212 _exptl_absorpt_process_details 'APEX2 (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker SMART APEX2 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 1717 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 26.99 _reflns_number_total 1717 _reflns_number_gt 1500 _reflns_threshold_expression I>2u(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998)' _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^)+(0.0500P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00140(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1717 _refine_ls_number_parameters 85 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_gt 0.0276 _refine_ls_wR_factor_ref 0.0805 _refine_ls_wR_factor_gt 0.0764 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.0000 0.240804(19) 0.7500 0.00989(14) Uani 1 2 d S . . Cl1 Cl 0.16682(15) 0.33812(8) 0.81217(12) 0.0177(3) Uani 1 1 d . . . S1 S 0.33041(16) 0.04509(9) 0.88036(13) 0.0185(3) Uani 1 1 d . . . N1 N 0.1359(5) 0.1460(3) 0.7995(4) 0.0138(9) Uani 1 1 d . . . C1 C 0.0745(5) 0.0667(3) 0.7787(4) 0.0116(10) Uani 1 1 d . . . C2 C 0.1677(6) 0.0069(4) 0.8179(5) 0.0195(12) Uani 1 1 d . . . H2 H 0.1456 -0.0504 0.8117 0.023 Uiso 1 1 calc R . . C3 C 0.2709(6) 0.1428(3) 0.8520(5) 0.0142(11) Uani 1 1 d . . . H3 H 0.3289 0.1904 0.8719 0.017 Uiso 1 1 calc R . . Au2 Au 0.7500 0.2500 1.0000 0.01185(14) Uani 1 2 d S . . Cl2 Cl 0.96633(14) 0.18682(9) 1.05883(13) 0.0185(3) Uani 1 1 d . . . Cl3 Cl 0.85174(15) 0.37453(9) 1.05637(13) 0.0192(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0080(2) 0.0077(2) 0.0143(2) 0.000 0.00289(13) 0.000 Cl1 0.0159(7) 0.0123(7) 0.0248(7) -0.0007(5) 0.0027(5) -0.0051(5) S1 0.0107(7) 0.0142(8) 0.0293(7) 0.0032(5) -0.0016(5) -0.0003(5) N1 0.011(2) 0.010(2) 0.021(2) -0.0036(17) 0.0037(18) 0.0005(18) C1 0.005(3) 0.013(3) 0.017(2) -0.0026(19) 0.004(2) -0.002(2) C2 0.019(3) 0.013(3) 0.027(3) 0.002(2) 0.003(2) -0.002(2) C3 0.008(3) 0.012(3) 0.023(3) 0.002(2) 0.002(2) -0.002(2) Au2 0.0073(2) 0.0148(2) 0.0136(2) 0.00177(9) 0.00212(14) -0.00248(9) Cl2 0.0095(7) 0.0212(8) 0.0249(7) 0.0045(5) 0.0023(5) -0.0001(5) Cl3 0.0142(7) 0.0178(8) 0.0253(7) 0.0003(5) 0.0015(5) -0.0043(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 N1 2.018(5) . ? Au1 N1 2.018(5) 2_556 ? Au1 Cl1 2.2545(14) . ? Au1 Cl1 2.2545(14) 2_556 ? S1 C3 1.690(5) . ? S1 C2 1.697(6) . ? N1 C3 1.313(7) . ? N1 C1 1.411(7) . ? C1 C2 1.331(7) . ? C1 C1 1.447(10) 2_556 ? C2 H2 0.9500 . ? C3 H3 0.9500 . ? Au2 Cl3 2.2734(14) . ? Au2 Cl3 2.2734(14) 7_657 ? Au2 Cl2 2.2838(14) . ? Au2 Cl2 2.2838(13) 7_657 ? 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 N1 Au1 N1 81.1(3) . 2_556 ? N1 Au1 Cl1 93.75(13) . . ? N1 Au1 Cl1 174.80(13) 2_556 . ? N1 Au1 Cl1 174.80(13) . 2_556 ? N1 Au1 Cl1 93.75(13) 2_556 2_556 ? Cl1 Au1 Cl1 91.44(7) . 2_556 ? C3 S1 C2 90.7(3) . . ? C3 N1 C1 112.4(4) . . ? C3 N1 Au1 132.7(4) . . ? C1 N1 Au1 114.8(3) . . ? C2 C1 N1 112.0(5) . . ? C2 C1 C1 133.4(3) . 2_556 ? N1 C1 C1 114.6(3) . 2_556 ? C1 C2 S1 112.1(4) . . ? C1 C2 H2 124.0 . . ? S1 C2 H2 124.0 . . ? N1 C3 S1 112.8(4) . . ? N1 C3 H3 123.6 . . ? S1 C3 H3 123.6 . . ? Cl3 Au2 Cl3 180.0 . 7_657 ? Cl3 Au2 Cl2 89.92(5) . . ? Cl3 Au2 Cl2 90.08(5) 7_657 . ? Cl3 Au2 Cl2 90.08(5) . 7_657 ? Cl3 Au2 Cl2 89.92(5) 7_657 7_657 ? Cl2 Au2 Cl2 180.0 . 7_657 ? 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 N1 Au1 N1 C3 -178.0(6) 2_556 . . . ? Cl1 Au1 N1 C3 1.6(5) . . . . ? N1 Au1 N1 C1 -0.7(2) 2_556 . . . ? Cl1 Au1 N1 C1 178.9(3) . . . . ? C3 N1 C1 C2 0.4(6) . . . . ? Au1 N1 C1 C2 -177.5(4) . . . . ? C3 N1 C1 C1 179.8(5) . . . 2_556 ? Au1 N1 C1 C1 2.0(7) . . . 2_556 ? N1 C1 C2 S1 0.0(6) . . . . ? C1 C1 C2 S1 -179.3(6) 2_556 . . . ? C3 S1 C2 C1 -0.3(4) . . . . ? C1 N1 C3 S1 -0.6(6) . . . . ? Au1 N1 C3 S1 176.8(3) . . . . ? C2 S1 C3 N1 0.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.99 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.991 _refine_diff_density_min -2.075 _refine_diff_density_rms 0.290 data_h _database_code_depnum_ccdc_archive 'CCDC 840561' #TrackingRef 'web_deposit_cif_file_1_NasserSafari_1313955672.3.cif' _vrf_REFLT03_h ; PROBLEM: Reflection count > 10% excess reflns - sys abs data present? RESPONSE:Collected dataset was indexed using Cell_Now software (Bruker (2005)) and then intensities of collected reflections were described as superposition of two crystal components with rotation angle is equal 179.8 deg. The refinement of the structure was carried out using HKLF5 instruction and additional scale factor (BASF instruction). ; _vrf_PLAT021_h ; PROBLEM: Ratio Unique / Expected Reflections too High ... 1.12 RESPONSE:See for details reply to REFLT03 alert. ; _vrf_REFLT01_h ; PROBLEM: The number of symmetry-independent reflections cannot exceed the total number of reflections measured RESPONSE: See for details reply to REFLT03 alert. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C8 H8 Au Cl3 N2 S2' _chemical_formula_sum 'C8 H8 Au Cl3 N2 S2' _chemical_formula_weight 499.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 7.6824(19) _cell_length_b 9.784(3) _cell_length_c 18.455(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.143(4) _cell_angle_gamma 90.00 _cell_volume 1383.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1174 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _exptl_crystal_description rhombic _exptl_crystal_colour orange _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.399 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 928 _exptl_absorpt_coefficient_mu 11.488 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.080 _exptl_absorpt_correction_T_max 0.105 _exptl_absorpt_process_details 'APEX2 (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker SMART APEX2 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 4348 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0238 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 29.00 _reflns_number_total 4371 _reflns_number_gt 4222 _reflns_threshold_expression I>2/s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _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^)+(0.1010P)^2^+10.0409P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4371 _refine_ls_number_parameters 148 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.1356 _refine_ls_wR_factor_gt 0.1344 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _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 0.25024(4) 0.76720(4) 0.354612(17) 0.02306(11) Uani 1 1 d . . . Cl1 Cl -0.0435(3) 0.7647(3) 0.36458(16) 0.0351(6) Uani 1 1 d . . . Cl2 Cl 0.2429(4) 0.5554(2) 0.30369(13) 0.0329(5) Uani 1 1 d . . . Cl3 Cl 0.5379(3) 0.7887(3) 0.33481(14) 0.0317(5) Uani 1 1 d . . . S1 S 0.2638(4) 1.2135(2) 0.40931(15) 0.0318(5) Uani 1 1 d . . . S2 S 0.2558(4) 0.7316(3) 0.64026(14) 0.0382(5) Uani 1 1 d . . . N1 N 0.2567(9) 0.9571(7) 0.3996(4) 0.0211(14) Uani 1 1 d . . . N2 N 0.2904(12) 0.7403(8) 0.5032(4) 0.0291(17) Uani 1 1 d . . . C5 C 0.2698(13) 0.8735(9) 0.5267(5) 0.0254(18) Uani 1 1 d . . . C1 C 0.2684(13) 0.9851(10) 0.4735(5) 0.0255(17) Uani 1 1 d . . . C2 C 0.2735(13) 1.1224(9) 0.4882(5) 0.0285(19) Uani 1 1 d . . . H2 H 0.2812 1.1603 0.5345 0.034 Uiso 1 1 calc R . . C6 C 0.2506(15) 0.8891(11) 0.5990(5) 0.034(2) Uani 1 1 d . . . H6 H 0.2369 0.9722 0.6224 0.041 Uiso 1 1 calc R . . C3 C 0.2542(18) 1.0692(10) 0.3601(7) 0.044(3) Uani 1 1 d . . . C7 C 0.2802(16) 0.6543(10) 0.5572(5) 0.034(2) Uani 1 1 d . . . C4 C 0.2398(15) 1.0694(11) 0.2784(5) 0.033(2) Uani 1 1 d . . . H4A H 0.1506 1.0064 0.2610 0.049 Uiso 1 1 calc R . . H4B H 0.3495 1.0424 0.2609 0.049 Uiso 1 1 calc R . . H4C H 0.2103 1.1596 0.2611 0.049 Uiso 1 1 calc R . . C8 C 0.296(2) 0.5035(11) 0.5500(7) 0.049(3) Uani 1 1 d . . . H8A H 0.2913 0.4793 0.4995 0.073 Uiso 1 1 calc R . . H8B H 0.2021 0.4598 0.5726 0.073 Uiso 1 1 calc R . . H8C H 0.4055 0.4740 0.5734 0.073 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 0.02377(16) 0.02159(16) 0.02382(16) -0.00151(13) 0.00176(13) -0.00081(13) Cl1 0.0246(9) 0.0376(13) 0.0433(14) -0.0134(12) 0.0043(9) -0.0061(10) Cl2 0.0391(12) 0.0264(10) 0.0335(11) -0.0079(9) 0.0035(10) -0.0014(10) Cl3 0.0207(9) 0.0391(14) 0.0353(12) -0.0044(10) 0.0018(8) 0.0006(9) S1 0.0369(12) 0.0203(10) 0.0379(11) 0.0029(9) 0.0017(10) 0.0015(10) S2 0.0530(15) 0.0328(12) 0.0289(11) 0.0064(10) 0.0049(12) -0.0027(13) N1 0.014(3) 0.020(3) 0.029(4) 0.001(3) 0.004(3) 0.002(3) N2 0.034(4) 0.026(4) 0.027(4) 0.000(3) 0.002(3) 0.001(4) C5 0.031(4) 0.025(4) 0.020(4) -0.004(3) 0.001(3) -0.003(4) C1 0.024(4) 0.027(4) 0.026(4) 0.001(3) 0.002(3) 0.001(4) C2 0.032(5) 0.024(4) 0.030(4) -0.002(3) 0.002(4) 0.000(4) C6 0.046(6) 0.029(5) 0.028(5) 0.002(4) 0.003(4) 0.003(4) C3 0.067(7) 0.010(4) 0.057(7) 0.004(4) 0.003(7) 0.002(5) C7 0.049(6) 0.027(4) 0.023(4) 0.003(4) -0.005(4) 0.000(5) C4 0.041(5) 0.039(5) 0.017(4) 0.007(4) -0.004(4) -0.002(5) C8 0.080(9) 0.025(5) 0.043(6) 0.001(4) 0.011(7) 0.003(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 Au1 N1 2.034(7) . ? Au1 N2 2.750(7) . ? Au1 Cl2 2.274(2) . ? Au1 Cl3 2.275(2) . ? Au1 Cl1 2.278(2) . ? S1 C3 1.677(11) . ? S1 C2 1.704(10) . ? S2 C6 1.718(11) . ? S2 C7 1.731(11) . ? N1 C3 1.317(12) . ? N1 C1 1.386(11) . ? N2 C7 1.311(12) . ? N2 C5 1.386(11) . ? C5 C6 1.361(13) . ? C5 C1 1.469(13) . ? C1 C2 1.371(13) . ? C2 H2 0.9300 . ? C6 H6 0.9300 . ? C3 C4 1.505(14) . ? C7 C8 1.487(14) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? 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 N1 Au1 Cl2 179.7(2) . . ? N1 Au1 Cl3 89.2(2) . . ? Cl2 Au1 Cl3 90.74(10) . . ? N1 Au1 Cl1 88.4(2) . . ? Cl2 Au1 Cl1 91.63(10) . . ? Cl3 Au1 Cl1 173.42(11) . . ? C3 S1 C2 91.1(5) . . ? C6 S2 C7 90.0(5) . . ? C3 N1 C1 112.1(8) . . ? C3 N1 Au1 122.4(7) . . ? C1 N1 Au1 125.5(6) . . ? C7 N2 C5 110.5(8) . . ? C6 C5 N2 115.8(9) . . ? C6 C5 C1 125.2(9) . . ? N2 C5 C1 119.0(8) . . ? C2 C1 N1 112.8(8) . . ? C2 C1 C5 126.6(8) . . ? N1 C1 C5 120.5(8) . . ? C1 C2 S1 110.1(7) . . ? C1 C2 H2 124.9 . . ? S1 C2 H2 124.9 . . ? C5 C6 S2 109.4(8) . . ? C5 C6 H6 125.3 . . ? S2 C6 H6 125.3 . . ? N1 C3 C4 123.6(9) . . ? N1 C3 S1 113.8(8) . . ? C4 C3 S1 122.6(7) . . ? N2 C7 C8 124.0(10) . . ? N2 C7 S2 114.2(7) . . ? C8 C7 S2 121.8(8) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? 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 Cl3 Au1 N1 C3 77.5(9) . . . . ? Cl1 Au1 N1 C3 -96.4(9) . . . . ? Cl3 Au1 N1 C1 -100.8(7) . . . . ? Cl1 Au1 N1 C1 85.3(7) . . . . ? C7 N2 C5 C6 2.4(14) . . . . ? C7 N2 C5 C1 -177.0(9) . . . . ? C3 N1 C1 C2 0.4(13) . . . . ? Au1 N1 C1 C2 178.8(7) . . . . ? C3 N1 C1 C5 178.9(10) . . . . ? Au1 N1 C1 C5 -2.6(12) . . . . ? C6 C5 C1 C2 10.3(17) . . . . ? N2 C5 C1 C2 -170.4(10) . . . . ? C6 C5 C1 N1 -168.0(10) . . . . ? N2 C5 C1 N1 11.3(14) . . . . ? N1 C1 C2 S1 -0.1(11) . . . . ? C5 C1 C2 S1 -178.5(8) . . . . ? C3 S1 C2 C1 -0.2(9) . . . . ? N2 C5 C6 S2 -0.7(12) . . . . ? C1 C5 C6 S2 178.7(8) . . . . ? C7 S2 C6 C5 -0.8(9) . . . . ? C1 N1 C3 C4 -179.2(11) . . . . ? Au1 N1 C3 C4 2.3(17) . . . . ? C1 N1 C3 S1 -0.5(13) . . . . ? Au1 N1 C3 S1 -179.0(5) . . . . ? C2 S1 C3 N1 0.4(10) . . . . ? C2 S1 C3 C4 179.1(11) . . . . ? C5 N2 C7 C8 179.7(12) . . . . ? C5 N2 C7 S2 -3.0(13) . . . . ? C6 S2 C7 N2 2.3(10) . . . . ? C6 S2 C7 C8 179.6(12) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 3.427 _refine_diff_density_min -3.152 _refine_diff_density_rms 0.256