#------------------------------------------------------------------------------ #$Date: 2020-05-07 00:15:04 +0300 (Thu, 07 May 2020) $ #$Revision: 251826 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240458.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7240458 loop_ _publ_author_name 'Hachem, Hadi' 'Jeannin, olivier' 'Fourmigue, Marc' 'Barriere, Frederic' 'Lorcy, Dominique' _publ_section_title ; Halogen bonded metal bis(dithiolene) 2D frameworks ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00512F _journal_year 2020 _chemical_formula_moiety 'C6 Au I2 N2 S6, C16 H36 N' _chemical_formula_sum 'C22 H36 Au I2 N3 S6' _chemical_formula_weight 985.66 _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4.3 _audit_creation_date 2020-03-24T15:22:39-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2020-04-02 deposited with the CCDC. 2020-05-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.368(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.6439(10) _cell_length_b 12.2704(8) _cell_length_c 16.6152(11) _cell_measurement_reflns_used 9914 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.46 _cell_measurement_wavelength 0.71073 _cell_volume 3183.9(4) _computing_cell_refinement 'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)' _computing_data_collection 'SAINT (Bruker, 2014)' _computing_data_reduction 'SAINT (Bruker, 2014)' _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SIR-92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_orient_matrix_UB_11 0.024427 _diffrn_orient_matrix_UB_12 0.033224 _diffrn_orient_matrix_UB_13 0.051283 _diffrn_orient_matrix_UB_21 -0.025989 _diffrn_orient_matrix_UB_22 0.071736 _diffrn_orient_matrix_UB_23 -0.016238 _diffrn_orient_matrix_UB_31 -0.05318 _diffrn_orient_matrix_UB_32 -0.019796 _diffrn_orient_matrix_UB_33 0.027227 _diffrn_radiation_monochromator 'multilayer monochromator' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_unetI/netI 0.0302 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 14081 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.515 _diffrn_reflns_theta_min 2.111 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.971 _exptl_absorpt_correction_T_max 0.465 _exptl_absorpt_correction_T_min 0.351 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 2.056 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1880 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.110 _refine_diff_density_max 2.791 _refine_diff_density_min -2.895 _refine_diff_density_rms 0.242 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 153 _refine_ls_number_reflns 3641 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0773 _refine_ls_R_factor_gt 0.0671 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+126.5711P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1651 _refine_ls_wR_factor_ref 0.1765 _reflns_Friedel_coverage 0 _reflns_number_gt 3197 _reflns_number_total 3641 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00512f2.cif _cod_data_source_block trans-Au _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7240458 _radiation_source 'Incoatec microfocus sealed tube' _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL SIR92 run in space group C 2/c CELL 0.71073 15.6439 12.2704 16.6152 90.000 93.368 90.000 ZERR 4.00 0.0010 0.0008 0.0011 0.000 0.003 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N S I AU UNIT 88 144 12 24 8 4 MERG 2 FMAP 2 PLAN 25 ACTA BOND $H CONF list 4 L.S. 10 TEMP -123.00 WGHT 0.075200 126.571098 FVAR 0.14819 AU1 6 0.750000 0.250000 0.500000 10.50000 0.07106 0.04220 = 0.02373 -0.00257 -0.00443 0.03209 I1 5 0.835395 0.690593 0.219483 11.00000 0.08912 0.04184 = 0.04048 0.00052 -0.00380 0.01493 S1 4 0.883332 0.316996 0.468176 11.00000 0.06629 0.06237 = 0.05581 0.02173 0.00081 0.03679 S2 4 0.678949 0.382939 0.422512 11.00000 0.06684 0.04429 = 0.04790 0.00586 -0.01214 0.02705 S3 4 0.915332 0.508670 0.352783 11.00000 0.07659 0.05541 = 0.06355 0.01556 0.00568 0.03309 N1 3 0.753493 0.534346 0.327585 11.00000 0.06984 0.03576 = 0.03011 0.00050 -0.01859 0.02185 C1 1 0.848062 0.421507 0.403528 11.00000 0.07034 0.04257 = 0.03509 -0.00350 -0.00551 0.03054 C2 1 0.765797 0.447881 0.382786 11.00000 0.07485 0.03106 = 0.03240 -0.00460 -0.00785 0.02201 C3 1 0.826127 0.569893 0.307246 11.00000 0.07896 0.03886 = 0.03189 0.00307 -0.00596 0.01943 C4 1 0.921558 0.196425 0.231380 11.00000 0.06280 0.07440 = 0.06681 -0.00987 0.00070 0.01347 AFIX 23 H4A 2 0.907719 0.237954 0.280015 11.00000 -1.20000 H4B 2 0.874017 0.144691 0.219061 11.00000 -1.20000 AFIX 0 N2 3 1.000000 0.133919 0.250000 10.50000 0.04453 0.09439 = 0.04598 0.00000 -0.00822 0.00000 C5 1 0.925726 0.272934 0.163652 11.00000 0.09130 0.05962 = 0.06494 0.01899 0.01899 -0.00678 AFIX 23 H5A 2 0.942083 0.231237 0.115919 11.00000 -1.20000 H5B 2 0.972386 0.325520 0.177127 11.00000 -1.20000 AFIX 0 C6 1 0.843594 0.338719 0.139220 11.00000 0.07828 0.05493 = 0.09209 -0.01282 0.00154 0.01450 AFIX 23 H6A 2 0.796099 0.286295 0.128938 11.00000 -1.20000 H6B 2 0.829233 0.383876 0.185922 11.00000 -1.20000 AFIX 0 C8 1 1.019990 0.052078 0.173150 11.00000 0.04583 0.06379 = 0.06277 0.02271 -0.02314 -0.01635 AFIX 23 H8A 2 0.966564 0.012799 0.156514 11.00000 -1.20000 H8B 2 1.035240 0.097947 0.127118 11.00000 -1.20000 AFIX 0 C7 1 0.846160 0.405323 0.073729 11.00000 0.07454 0.11709 = 0.09930 0.02435 0.01274 0.01870 AFIX 137 H7A 2 0.905456 0.427437 0.066717 11.00000 -1.50000 H7B 2 0.811082 0.470126 0.081864 11.00000 -1.50000 H7C 2 0.823786 0.366281 0.025531 11.00000 -1.50000 AFIX 0 C11 1 1.057699 -0.143644 0.070703 11.00000 0.21263 0.12815 = 0.11875 -0.08015 -0.08655 0.09473 AFIX 137 H11A 2 1.011851 -0.170025 0.103412 11.00000 -1.50000 H11B 2 1.092689 -0.205361 0.054752 11.00000 -1.50000 H11C 2 1.032590 -0.107315 0.022387 11.00000 -1.50000 AFIX 0 C9 1 1.085429 -0.025374 0.188019 11.00000 0.10890 0.08981 = 0.11611 -0.04711 -0.01366 0.02170 AFIX 23 H9A 2 1.135705 0.009888 0.216078 11.00000 -1.20000 H9B 2 1.065088 -0.083805 0.223262 11.00000 -1.20000 AFIX 0 C10 1 1.108870 -0.069991 0.115598 11.00000 0.09045 AFIX 23 H10A 2 1.164793 -0.106246 0.127088 11.00000 -1.20000 H10B 2 1.119492 -0.007963 0.079414 11.00000 -1.20000 AFIX 0 HKLF 4 REM SIR92 run in space group C 2/c REM R1 = 0.0671 for 3197 Fo > 4sig(Fo) and 0.0773 for all 3641 data REM 153 parameters refined using 0 restraints END WGHT 0.0745 127.3192 REM Highest difference peak 2.791, deepest hole -2.895, 1-sigma level 0.242 Q1 1 1.0654 0.1201 0.2098 11.00000 0.05 2.79 Q2 1 0.9034 0.6511 0.2486 11.00000 0.05 2.57 Q3 1 0.8398 0.8123 0.2173 11.00000 0.05 2.23 Q4 1 0.7739 0.3023 0.4792 11.00000 0.05 1.77 Q5 1 0.8680 0.7404 0.2110 11.00000 0.05 1.62 Q6 1 0.9991 0.2027 0.2765 11.00000 0.05 1.61 Q7 1 0.8040 0.3275 0.0334 11.00000 0.05 1.52 Q8 1 0.9515 0.2827 0.2223 11.00000 0.05 1.43 Q9 1 0.8915 0.3453 0.1770 11.00000 0.05 1.01 Q10 1 0.9587 0.2112 0.1670 11.00000 0.05 1.00 Q11 1 1.0324 0.0167 0.1303 11.00000 0.05 0.97 Q12 1 0.8489 0.3138 0.4954 11.00000 0.05 0.95 Q13 1 0.6493 0.3379 0.4096 11.00000 0.05 0.92 Q14 1 0.7978 0.7625 0.1797 11.00000 0.05 0.92 Q15 1 0.9080 0.3739 0.4790 11.00000 0.05 0.92 Q16 1 0.8903 0.2407 0.1306 11.00000 0.05 0.89 Q17 1 0.8409 0.7610 0.2703 11.00000 0.05 0.80 Q18 1 0.6787 0.3169 0.3427 11.00000 0.05 0.79 Q19 1 1.1052 -0.0045 0.1214 11.00000 0.05 0.79 Q20 1 0.8433 0.6007 0.1913 11.00000 0.05 0.79 Q21 1 0.6914 0.2854 0.4447 11.00000 0.05 0.72 Q22 1 0.6807 0.2056 0.4528 11.00000 0.05 0.70 Q23 1 0.9440 0.5656 0.3570 11.00000 0.05 0.69 Q24 1 0.8576 0.6315 0.1309 11.00000 0.05 0.68 Q25 1 0.9956 0.2610 0.1751 11.00000 0.05 0.68 ; _shelx_res_checksum 49091 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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.75 0.25 0.5 0.0459(2) Uani 1 2 d S . P . . I1 I 0.83539(6) 0.69059(6) 0.21948(4) 0.0574(3) Uani 1 1 d . . . . . S1 S 0.8833(2) 0.3170(3) 0.4682(2) 0.0616(9) Uani 1 1 d . . . . . S2 S 0.6789(2) 0.3829(2) 0.42251(18) 0.0536(7) Uani 1 1 d . . . . . S3 S 0.9153(2) 0.5087(3) 0.3528(2) 0.0651(9) Uani 1 1 d . . . . . N1 N 0.7535(7) 0.5343(7) 0.3276(5) 0.046(2) Uani 1 1 d . . . . . C1 C 0.8481(8) 0.4215(9) 0.4035(6) 0.050(3) Uani 1 1 d . . . . . C2 C 0.7658(8) 0.4479(8) 0.3828(6) 0.047(3) Uani 1 1 d . . . . . C3 C 0.8261(9) 0.5699(9) 0.3072(6) 0.050(3) Uani 1 1 d . . . . . C4 C 0.9216(9) 0.1964(13) 0.2314(9) 0.068(4) Uani 1 1 d . . . . . H4A H 0.9077 0.238 0.28 0.082 Uiso 1 1 calc R U . . . H4B H 0.874 0.1447 0.2191 0.082 Uiso 1 1 calc R U . . . N2 N 1 0.1339(16) 0.25 0.062(4) Uani 1 2 d S T P . . C5 C 0.9257(11) 0.2729(13) 0.1637(10) 0.071(4) Uani 1 1 d . . . . . H5A H 0.9421 0.2312 0.1159 0.086 Uiso 1 1 calc R U . . . H5B H 0.9724 0.3255 0.1771 0.086 Uiso 1 1 calc R U . . . C6 C 0.8436(11) 0.3387(13) 0.1392(11) 0.075(4) Uani 1 1 d . . . . . H6A H 0.7961 0.2863 0.1289 0.09 Uiso 1 1 calc R U . . . H6B H 0.8292 0.3839 0.1859 0.09 Uiso 1 1 calc R U . . . C8 C 1.0200(8) 0.0521(11) 0.1731(8) 0.058(3) Uani 1 1 d . . . . . H8A H 0.9666 0.0128 0.1565 0.07 Uiso 1 1 calc R U . . . H8B H 1.0352 0.0979 0.1271 0.07 Uiso 1 1 calc R U . . . C7 C 0.8462(12) 0.4053(19) 0.0737(12) 0.097(6) Uani 1 1 d . . . . . H7A H 0.9055 0.4274 0.0667 0.145 Uiso 1 1 calc R U . . . H7B H 0.8111 0.4701 0.0819 0.145 Uiso 1 1 calc R U . . . H7C H 0.8238 0.3663 0.0255 0.145 Uiso 1 1 calc R U . . . C11 C 1.0577(19) -0.144(2) 0.0707(15) 0.157(14) Uani 1 1 d . . . . . H11A H 1.0119 -0.17 0.1034 0.235 Uiso 1 1 calc R U . . . H11B H 1.0927 -0.2054 0.0548 0.235 Uiso 1 1 calc R U . . . H11C H 1.0326 -0.1073 0.0224 0.235 Uiso 1 1 calc R U . . . C9 C 1.0854(14) -0.0254(17) 0.1880(13) 0.106(7) Uani 1 1 d . . . . . H9A H 1.1357 0.0099 0.2161 0.127 Uiso 1 1 calc R U . . . H9B H 1.0651 -0.0838 0.2233 0.127 Uiso 1 1 calc R U . . . C10 C 1.1089(13) -0.0700(17) 0.1156(12) 0.090(5) Uiso 1 1 d . . . . . H10A H 1.1648 -0.1062 0.1271 0.109 Uiso 1 1 calc R U . . . H10B H 1.1195 -0.008 0.0794 0.109 Uiso 1 1 calc R U . . . 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 0.0711(4) 0.0422(3) 0.0237(3) -0.00257(19) -0.0044(2) 0.0321(3) I1 0.0891(6) 0.0418(4) 0.0405(4) 0.0005(3) -0.0038(4) 0.0149(4) S1 0.0663(19) 0.0624(19) 0.0558(17) 0.0217(14) 0.0008(14) 0.0368(16) S2 0.0668(18) 0.0443(14) 0.0479(15) 0.0059(12) -0.0121(13) 0.0271(13) S3 0.077(2) 0.0554(18) 0.0635(19) 0.0156(15) 0.0057(16) 0.0331(16) N1 0.070(6) 0.036(4) 0.030(4) 0.000(3) -0.019(4) 0.022(4) C1 0.070(7) 0.043(5) 0.035(5) -0.003(4) -0.006(5) 0.031(5) C2 0.075(7) 0.031(5) 0.032(5) -0.005(4) -0.008(5) 0.022(5) C3 0.079(8) 0.039(5) 0.032(5) 0.003(4) -0.006(5) 0.019(5) C4 0.063(8) 0.074(9) 0.067(8) -0.010(7) 0.001(7) 0.013(7) N2 0.045(7) 0.094(12) 0.046(7) 0 -0.008(6) 0 C5 0.091(11) 0.060(8) 0.065(9) 0.019(7) 0.019(8) -0.007(7) C6 0.078(10) 0.055(8) 0.092(11) -0.013(8) 0.002(8) 0.015(7) C8 0.046(6) 0.064(7) 0.063(7) 0.023(6) -0.023(5) -0.016(5) C7 0.075(11) 0.117(16) 0.099(13) 0.024(12) 0.013(9) 0.019(11) C11 0.21(3) 0.128(19) 0.119(17) -0.080(16) -0.087(18) 0.09(2) C9 0.109(15) 0.090(13) 0.116(16) -0.047(12) -0.014(12) 0.022(11) 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 0 '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' I I -0.4742 1.8119 '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' 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 S2 Au1 S2 180 . 7_656 ? S2 Au1 S1 88.16(11) . 7_656 ? S2 Au1 S1 91.84(11) 7_656 7_656 ? S2 Au1 S1 91.84(11) . . ? S2 Au1 S1 88.16(11) 7_656 . ? S1 Au1 S1 180 7_656 . ? C1 S1 Au1 98.3(5) . . ? C2 S2 Au1 100.0(3) . . ? C3 S3 C1 89.1(6) . . ? C3 N1 C2 109.8(9) . . ? C2 C1 S1 126.6(11) . . ? C2 C1 S3 108.7(8) . . ? S1 C1 S3 124.7(7) . . ? C1 C2 N1 116.0(12) . . ? C1 C2 S2 123.2(9) . . ? N1 C2 S2 120.8(9) . . ? N1 C3 S3 116.4(8) . . ? N1 C3 I1 121.6(8) . . ? S3 C3 I1 121.9(8) . . ? N2 C4 C5 115.0(13) . . ? N2 C4 H4A 108.5 . . ? C5 C4 H4A 108.5 . . ? N2 C4 H4B 108.5 . . ? C5 C4 H4B 108.5 . . ? H4A C4 H4B 107.5 . . ? C4 N2 C4 116.8(18) . 2_755 ? C4 N2 C8 110.2(7) . . ? C4 N2 C8 106.5(8) 2_755 . ? C4 N2 C8 106.5(8) . 2_755 ? C4 N2 C8 110.2(7) 2_755 2_755 ? C8 N2 C8 106.0(14) . 2_755 ? C4 C5 C6 117.3(14) . . ? C4 C5 H5A 108 . . ? C6 C5 H5A 108 . . ? C4 C5 H5B 108 . . ? C6 C5 H5B 108 . . ? H5A C5 H5B 107.2 . . ? C7 C6 C5 117.3(15) . . ? C7 C6 H6A 108 . . ? C5 C6 H6A 108 . . ? C7 C6 H6B 108 . . ? C5 C6 H6B 108 . . ? H6A C6 H6B 107.2 . . ? C9 C8 N2 116.0(11) . . ? C9 C8 H8A 108.3 . . ? N2 C8 H8A 108.3 . . ? C9 C8 H8B 108.3 . . ? N2 C8 H8B 108.3 . . ? H8A C8 H8B 107.4 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C9 C8 109.9(18) . . ? C10 C9 H9A 109.7 . . ? C8 C9 H9A 109.7 . . ? C10 C9 H9B 109.7 . . ? C8 C9 H9B 109.7 . . ? H9A C9 H9B 108.2 . . ? C9 C10 C11 123(2) . . ? C9 C10 H10A 106.6 . . ? C11 C10 H10A 106.6 . . ? C9 C10 H10B 106.6 . . ? C11 C10 H10B 106.6 . . ? H10A C10 H10B 106.5 . . ? 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 S2 2.321(2) . ? Au1 S2 2.321(2) 7_656 ? Au1 S1 2.331(4) 7_656 ? Au1 S1 2.331(4) . ? I1 C3 2.089(11) . ? S1 C1 1.742(10) . ? S2 C2 1.738(14) . ? S3 C3 1.721(12) . ? S3 C1 1.751(14) . ? N1 C3 1.281(17) . ? N1 C2 1.408(13) . ? C1 C2 1.352(16) . ? C4 N2 1.465(17) . ? C4 C5 1.47(2) . ? C4 H4A 0.99 . ? C4 H4B 0.99 . ? N2 C4 1.465(17) 2_755 ? N2 C8 1.668(19) . ? N2 C8 1.668(19) 2_755 ? C5 C6 1.55(2) . ? C5 H5A 0.99 . ? C5 H5B 0.99 . ? C6 C7 1.36(2) . ? C6 H6A 0.99 . ? C6 H6B 0.99 . ? C8 C9 1.41(2) . ? C8 H8A 0.99 . ? C8 H8B 0.99 . ? C7 H7A 0.98 . ? C7 H7B 0.98 . ? C7 H7C 0.98 . ? C11 C10 1.39(3) . ? C11 H11A 0.98 . ? C11 H11B 0.98 . ? C11 H11C 0.98 . ? C9 C10 1.39(3) . ? C9 H9A 0.99 . ? C9 H9B 0.99 . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? 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 Au1 S1 C1 C2 0.1(10) . . . . ? Au1 S1 C1 S3 -178.6(6) . . . . ? C3 S3 C1 C2 -1.2(8) . . . . ? C3 S3 C1 S1 177.7(8) . . . . ? S1 C1 C2 N1 -178.4(7) . . . . ? S3 C1 C2 N1 0.4(11) . . . . ? S1 C1 C2 S2 3.1(14) . . . . ? S3 C1 C2 S2 -178.1(6) . . . . ? C3 N1 C2 C1 0.9(13) . . . . ? C3 N1 C2 S2 179.4(8) . . . . ? Au1 S2 C2 C1 -4.2(9) . . . . ? Au1 S2 C2 N1 177.4(7) . . . . ? C2 N1 C3 S3 -1.9(12) . . . . ? C2 N1 C3 I1 175.3(7) . . . . ? C1 S3 C3 N1 1.8(9) . . . . ? C1 S3 C3 I1 -175.4(7) . . . . ? C5 C4 N2 C4 57.3(12) . . . 2_755 ? C5 C4 N2 C8 -64.5(17) . . . . ? C5 C4 N2 C8 -179.1(12) . . . 2_755 ? N2 C4 C5 C6 178.0(13) . . . . ? C4 C5 C6 C7 -176.6(17) . . . . ? C4 N2 C8 C9 -170.0(16) . . . . ? C4 N2 C8 C9 62.3(18) 2_755 . . . ? C8 N2 C8 C9 -55.1(14) 2_755 . . . ? N2 C8 C9 C10 -166.2(15) . . . . ? C8 C9 C10 C11 -73(3) . . . . ?