# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # 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_compound1 _database_code_depnum_ccdc_archive 'CCDC 892460' #TrackingRef 'web_deposit_cif_file_0_francescoDemartin_1342522348.1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H14 Au I3 N2 S4' _chemical_formula_weight 940.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 7.3150(10) _cell_length_b 18.345(2) _cell_length_c 9.0670(10) _cell_angle_alpha 90.00 _cell_angle_beta 109.020(10) _cell_angle_gamma 90.00 _cell_volume 1150.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1024 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 24.7 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.714 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 852 _exptl_absorpt_coefficient_mu 10.788 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.331 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART CCD diffractometer' _diffrn_measurement_method 'Omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11715 _diffrn_reflns_av_R_equivalents 0.0260 _diffrn_reflns_av_sigmaI/netI 0.0476 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 27.52 _reflns_number_total 2737 _reflns_number_gt 1728 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2737 _refine_ls_number_parameters 124 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0641 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1187 _refine_ls_wR_factor_gt 0.1154 _refine_ls_goodness_of_fit_ref 0.842 _refine_ls_restrained_S_all 0.842 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au Au 0.47212(9) 0.7500 0.13665(7) 0.0498(2) Uani 1 2 d S . . I1 I 0.2452(2) 0.7500 0.5419(2) 0.0971(6) Uani 1 2 d S . . I2 I 0.61142(13) 0.7500 0.80330(11) 0.0435(2) Uani 1 2 d S . . I3 I 0.96681(18) 0.7500 1.05344(15) 0.0734(4) Uani 1 2 d S . . S1 S 0.4629(4) 0.87573(15) 0.1283(3) 0.0545(7) Uani 1 1 d . . . S3 S 0.7410(4) 0.84360(12) 0.4481(3) 0.0461(6) Uani 1 1 d . . . N1 N 0.6344(11) 0.9723(4) 0.3541(9) 0.0386(18) Uani 1 1 d . . . C1 C 0.6090(14) 0.9025(5) 0.3071(10) 0.039(2) Uani 1 1 d . . . C2 C 0.8355(13) 0.9152(5) 0.5766(11) 0.038(2) Uani 1 1 d . . . C3 C 0.9625(14) 0.9114(6) 0.7277(11) 0.045(2) Uani 1 1 d . . . H3 H 1.0101 0.8669 0.7733 0.054 Uiso 1 1 calc R . . C4 C 1.0163(16) 0.9766(7) 0.8093(13) 0.055(3) Uani 1 1 d . . . H4 H 1.1020 0.9759 0.9109 0.066 Uiso 1 1 calc R . . C5 C 0.9428(16) 1.0428(6) 0.7400(14) 0.055(3) Uani 1 1 d . . . H5 H 0.9808 1.0858 0.7962 0.066 Uiso 1 1 calc R . . C6 C 0.8161(16) 1.0462(5) 0.5911(13) 0.050(3) Uani 1 1 d . . . H6 H 0.7669 1.0907 0.5469 0.060 Uiso 1 1 calc R . . C7 C 0.7615(14) 0.9814(5) 0.5061(11) 0.039(2) Uani 1 1 d . . . C8 C 0.5404(16) 1.0335(5) 0.2547(13) 0.051(3) Uani 1 1 d . . . H8A H 0.5836 1.0357 0.1655 0.061 Uiso 1 1 calc R . . H8B H 0.5732 1.0782 0.3127 0.061 Uiso 1 1 calc R . . H8C H 0.4027 1.0269 0.2206 0.061 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au 0.0544(4) 0.0526(4) 0.0343(3) 0.000 0.0034(2) 0.000 I1 0.0677(8) 0.0427(6) 0.1437(14) 0.000 -0.0166(8) 0.000 I2 0.0455(5) 0.0340(5) 0.0460(5) 0.000 0.0078(4) 0.000 I3 0.0683(8) 0.0600(7) 0.0684(8) 0.000 -0.0101(6) 0.000 S1 0.0636(18) 0.0543(15) 0.0353(14) 0.0058(12) 0.0021(12) 0.0077(14) S3 0.0569(15) 0.0326(12) 0.0409(14) 0.0044(10) 0.0049(12) 0.0037(11) N1 0.044(4) 0.038(4) 0.034(4) 0.006(3) 0.012(3) 0.006(4) C1 0.046(5) 0.044(5) 0.030(5) 0.006(4) 0.016(4) 0.006(4) C2 0.042(5) 0.037(5) 0.035(5) 0.002(4) 0.011(4) -0.001(4) C3 0.046(6) 0.050(6) 0.036(5) 0.003(4) 0.010(4) -0.002(5) C4 0.055(7) 0.071(8) 0.040(6) -0.010(5) 0.018(5) -0.007(6) C5 0.058(7) 0.054(7) 0.060(7) -0.019(6) 0.027(6) -0.010(5) C6 0.066(7) 0.037(5) 0.059(7) -0.001(5) 0.037(6) -0.003(5) C7 0.043(5) 0.039(5) 0.043(6) 0.004(4) 0.024(4) 0.000(4) C8 0.061(7) 0.041(6) 0.053(6) 0.015(5) 0.022(5) 0.010(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 Au S1 2.308(3) 4_575 ? Au S1 2.308(3) . ? I1 I2 2.9419(17) . ? I2 I3 2.8389(16) . ? S1 C1 1.698(10) . ? S3 C1 1.712(9) . ? S3 C2 1.742(9) . ? N1 C1 1.343(12) . ? N1 C7 1.399(12) . ? N1 C8 1.464(12) . ? C2 C3 1.384(12) . ? C2 C7 1.396(13) . ? C3 C4 1.393(15) . ? C4 C5 1.393(16) . ? C5 C6 1.367(16) . ? C6 C7 1.402(13) . ? 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 S1 Au S1 175.85(14) 4_575 . ? I3 I2 I1 179.45(6) . . ? C1 S1 Au 104.8(3) . . ? C1 S3 C2 91.6(5) . . ? C1 N1 C7 113.9(8) . . ? C1 N1 C8 123.2(9) . . ? C7 N1 C8 123.0(8) . . ? N1 C1 S1 123.9(7) . . ? N1 C1 S3 112.3(7) . . ? S1 C1 S3 123.8(6) . . ? C3 C2 C7 122.1(9) . . ? C3 C2 S3 128.0(7) . . ? C7 C2 S3 109.8(7) . . ? C2 C3 C4 117.7(10) . . ? C5 C4 C3 120.5(10) . . ? C6 C5 C4 121.5(10) . . ? C5 C6 C7 119.0(10) . . ? C2 C7 N1 112.5(8) . . ? C2 C7 C6 119.1(9) . . ? N1 C7 C6 128.4(9) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 4.799 _refine_diff_density_min -3.862 _refine_diff_density_rms 0.230 data_compound2 _database_code_depnum_ccdc_archive 'CCDC 892461' #TrackingRef 'web_deposit_cif_file_1_francescoDemartin_1342522348.2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H18 Au I7 N4 S2' _chemical_formula_weight 1415.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' _cell_length_a 12.7150(11) _cell_length_b 9.2572(8) _cell_length_c 13.6661(12) _cell_angle_alpha 90.00 _cell_angle_beta 107.360(10) _cell_angle_gamma 90.00 _cell_volume 1535.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1024 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 25.87 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.062 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 11.978 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.468 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART CCD diffractometer' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14539 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_sigmaI/netI 0.0246 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 26.01 _reflns_number_total 3037 _reflns_number_gt 2317 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3037 _refine_ls_number_parameters 152 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.1315 _refine_ls_wR_factor_gt 0.1272 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au Au 0.0000 0.0000 0.0000 0.04278(17) Uani 1 2 d S . . I1 I 0.71035(7) 0.52206(7) 0.96822(6) 0.0716(2) Uani 1 1 d . . . I2 I 0.5000 0.5000 1.0000 0.0457(2) Uani 1 2 d S . . I3 I -0.03751(7) -0.00573(6) 0.17904(5) 0.0668(2) Uani 1 1 d . . . I4 I -0.00104(4) 0.28402(7) 0.00565(4) 0.0678(2) Uani 1 1 d . . . S1 S 0.7087(2) 1.0481(3) 0.8280(2) 0.0730(7) Uani 1 1 d . . . N1 N 0.6624(6) 0.9056(7) 0.9880(5) 0.0518(16) Uani 1 1 d . . . N2 N 0.6732(6) 1.1414(7) 1.0002(5) 0.0544(17) Uani 1 1 d . . . C1 C 0.6407(6) 0.9391(8) 1.0794(6) 0.0474(17) Uani 1 1 d . . . C2 C 0.6475(6) 1.0892(8) 1.0873(6) 0.0509(18) Uani 1 1 d . . . C3 C 0.6332(9) 1.1636(11) 1.1727(7) 0.071(3) Uani 1 1 d . . . H3 H 0.6387 1.2635 1.1790 0.09(3) Uiso 1 1 calc R . . C4 C 0.6103(8) 1.0769(13) 1.2461(7) 0.071(3) Uani 1 1 d . . . H4 H 0.5992 1.1204 1.3036 0.12(4) Uiso 1 1 calc R . . C5 C 0.6034(8) 0.9285(13) 1.2376(7) 0.070(3) Uani 1 1 d . . . H5 H 0.5869 0.8752 1.2888 0.10(4) Uiso 1 1 calc R . . C6 C 0.6206(9) 0.8563(11) 1.1539(7) 0.071(3) Uani 1 1 d . . . H6 H 0.6184 0.7560 1.1494 0.06(2) Uiso 1 1 calc R . . C7 C 0.6805(7) 1.0269(8) 0.9417(7) 0.0512(19) Uani 1 1 d . . . C8 C 0.7028(7) 0.8644(10) 0.7832(6) 0.075(3) Uani 1 1 d . . . H8A H 0.7067 0.8635 0.7141 0.112 Uiso 1 1 calc R . . H8B H 0.6348 0.8210 0.7850 0.112 Uiso 1 1 calc R . . H8C H 0.7636 0.8109 0.8265 0.112 Uiso 1 1 calc R . . HN2 H 0.701(5) 1.227(8) 0.984(5) 0.038(18) Uiso 1 1 d . . . HN1 H 0.676(5) 0.812(7) 0.963(4) 0.021(15) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au 0.0396(3) 0.0473(3) 0.0417(3) 0.00698(15) 0.01265(19) 0.00178(15) I1 0.0859(5) 0.0515(4) 0.0746(5) 0.0016(3) 0.0199(4) -0.0019(3) I2 0.0547(5) 0.0274(4) 0.0501(4) -0.0012(2) 0.0081(3) 0.0009(2) I3 0.0833(5) 0.0724(5) 0.0542(4) 0.0101(2) 0.0349(3) 0.0059(3) I4 0.0892(5) 0.0492(4) 0.0669(4) 0.0062(2) 0.0263(4) 0.0013(2) S1 0.0974(19) 0.0657(14) 0.0700(15) 0.0077(12) 0.0463(14) -0.0044(14) N1 0.069(4) 0.041(4) 0.050(4) -0.002(3) 0.024(3) -0.009(3) N2 0.071(4) 0.035(4) 0.060(4) 0.004(3) 0.023(3) 0.003(3) C1 0.057(5) 0.035(4) 0.048(4) -0.001(3) 0.011(3) -0.002(3) C2 0.054(5) 0.042(4) 0.052(4) -0.002(3) 0.009(4) 0.009(3) C3 0.093(7) 0.059(6) 0.053(5) -0.008(4) 0.011(5) 0.023(5) C4 0.078(7) 0.087(7) 0.045(5) -0.016(5) 0.013(4) 0.019(5) C5 0.085(7) 0.074(7) 0.049(5) 0.002(5) 0.017(5) -0.001(5) C6 0.092(7) 0.060(6) 0.061(6) -0.005(4) 0.025(5) -0.023(5) C7 0.053(5) 0.043(4) 0.060(5) -0.007(3) 0.021(4) 0.001(3) C8 0.095(7) 0.075(7) 0.064(5) -0.005(5) 0.038(5) -0.013(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 Au I3 2.6294(7) . ? Au I3 2.6294(6) 3 ? Au I4 2.6305(7) 3 ? Au I4 2.6305(7) . ? I1 I2 2.8420(8) . ? I2 I1 2.8420(8) 3_667 ? S1 C7 1.707(9) . ? S1 C8 1.801(9) . ? N1 C7 1.342(10) . ? N1 C1 1.393(10) . ? N2 C7 1.348(10) . ? N2 C2 1.410(10) . ? C1 C6 1.358(12) . ? C1 C2 1.394(12) . ? C2 C3 1.413(11) . ? C3 C4 1.382(15) . ? C4 C5 1.38(2) . ? C5 C6 1.397(14) . ? 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 I3 Au I3 180.00(4) . 3 ? I3 Au I4 90.632(15) . 3 ? I3 Au I4 89.368(15) 3 3 ? I3 Au I4 89.368(15) . . ? I3 Au I4 90.632(15) 3 . ? I4 Au I4 180.0 3 . ? I1 I2 I1 180.000(6) . 3_667 ? C7 S1 C8 101.7(4) . . ? C7 N1 C1 110.1(6) . . ? C7 N2 C2 107.8(7) . . ? C6 C1 N1 132.7(8) . . ? C6 C1 C2 121.7(7) . . ? N1 C1 C2 105.5(6) . . ? C1 C2 N2 107.5(6) . . ? C1 C2 C3 122.0(7) . . ? N2 C2 C3 130.5(8) . . ? C4 C3 C2 115.1(9) . . ? C5 C4 C3 122.6(8) . . ? C4 C5 C6 121.6(9) . . ? C1 C6 C5 117.0(9) . . ? N1 C7 N2 109.1(8) . . ? N1 C7 S1 129.6(6) . . ? N2 C7 S1 121.4(6) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.01 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.492 _refine_diff_density_min -2.315 _refine_diff_density_rms 0.257