# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 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___Bis(methylthio)TTF-SCH2-Fluorene(1d) #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C22 H18 S7 ' _chemical_formula_moiety 'C22 H18 S7 ' _chemical_formula_weight 506.80 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 17.4587(17) _cell_length_b 5.3231(6) _cell_length_c 25.758(2) _cell_angle_alpha 90.0000 _cell_angle_beta 106.132(2) _cell_angle_gamma 90.0000 _cell_volume 2299.5(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8330 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour unknown _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.464 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1048.00 _exptl_absorpt_coefficient_mu 0.693 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.587 _exptl_absorpt_correction_T_max 0.966 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_ambient_temperature 296.1 _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 19165 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_theta_max 27.41 _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 27.41 _diffrn_measured_fraction_theta_full 0.976 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 31 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5107 _reflns_number_gt 2464 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.0850 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2482 _refine_ls_number_parameters 280 _refine_ls_goodness_of_fit_ref 0.877 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 30.4985 9.4703 28.5773 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.82 _refine_diff_density_min -0.34 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 S(1) S 0.50951(9) 0.7955(2) 0.32336(6) 0.0816(4) Uani 1.00 1 d . . . S(2) S 0.38823(7) 0.5674(2) 0.38926(6) 0.0718(3) Uani 1.00 1 d . . . S(3) S 0.63468(7) 0.4429(2) 0.39079(5) 0.0650(3) Uani 1.00 1 d . . . S(4) S 0.52541(6) 0.2478(2) 0.45090(5) 0.0635(3) Uani 1.00 1 d . . . S(5) S 0.77017(6) 0.0403(2) 0.45195(4) 0.0592(3) Uani 1.00 1 d . . . S(6) S 0.65960(7) -0.1561(2) 0.51099(5) 0.0637(3) Uani 1.00 1 d . . . S(7) S 0.89585(7) -0.3478(2) 0.49964(5) 0.0643(3) Uani 1.00 1 d . . . C(1) C 0.5937(5) 0.8163(18) 0.2975(3) 0.126(3) Uani 1.00 1 d . . . C(2) C 0.3391(3) 0.3178(12) 0.3447(2) 0.0860(18) Uani 1.00 1 d . . . C(3) C 0.5384(2) 0.5641(8) 0.37321(17) 0.0560(11) Uani 1.00 1 d . . . C(4) C 0.4872(2) 0.4728(9) 0.40053(18) 0.0599(12) Uani 1.00 1 d . . . C(5) C 0.6188(2) 0.2259(8) 0.43814(16) 0.0519(11) Uani 1.00 1 d . . . C(6) C 0.6758(2) 0.0622(8) 0.46377(16) 0.0517(10) Uani 1.00 1 d . . . C(7) C 0.8002(2) -0.2273(8) 0.49325(16) 0.0521(10) Uani 1.00 1 d . . . C(8) C 0.7504(2) -0.3100(8) 0.51969(17) 0.0563(11) Uani 1.00 1 d . . . C(9) C 0.9563(2) -0.1321(10) 0.54952(19) 0.0672(14) Uani 1.00 1 d . . . C(10) C 0.9347(2) -0.1358(9) 0.60264(17) 0.0575(11) Uani 1.00 1 d . . . C(11) C 0.9672(3) -0.3301(11) 0.6393(2) 0.0744(15) Uani 1.00 1 d . . . C(12) C 0.8830(2) 0.0343(11) 0.61270(19) 0.0690(14) Uani 1.00 1 d . . . C(13) C 0.9522(3) -0.3607(11) 0.6870(2) 0.0738(15) Uani 1.00 1 d . . . C(14) C 0.8634(2) 0.0024(10) 0.6656(2) 0.0851(17) Uani 1.00 1 d . . . C(15) C 0.9015(2) -0.1963(9) 0.69855(18) 0.0602(12) Uani 1.00 1 d . . . C(16) C 0.8097(4) 0.1569(13) 0.6873(3) 0.103(2) Uani 1.00 1 d . . . C(17) C 0.8214(3) 0.0192(12) 0.7413(2) 0.0762(16) Uani 1.00 1 d . . . C(18) C 0.8695(3) -0.1735(13) 0.7503(2) 0.0831(19) Uani 1.00 1 d . . . C(19) C 0.7833(4) 0.0955(18) 0.7845(5) 0.155(4) Uani 1.00 1 d . . . C(20) C 0.8859(4) -0.3113(16) 0.7943(2) 0.100(2) Uani 1.00 1 d . . . C(21) C 0.8066(5) -0.0697(19) 0.8332(3) 0.108(2) Uani 1.00 1 d . . . C(22) C 0.8561(4) -0.2540(17) 0.8329(2) 0.103(2) Uani 1.00 1 d . . . H(1) H 0.6292 0.9394 0.3175 0.155 Uiso 1.00 1 c R . . H(2) H 0.5772 0.8635 0.2605 0.155 Uiso 1.00 1 c R . . H(3) H 0.6200 0.6584 0.3010 0.155 Uiso 1.00 1 c R . . H(4) H 0.3341 0.3639 0.3083 0.099 Uiso 1.00 1 c R . . H(5) H 0.2876 0.2905 0.3493 0.099 Uiso 1.00 1 c R . . H(6) H 0.3696 0.1681 0.3531 0.099 Uiso 1.00 1 c R . . H(7) H 0.7639 -0.4517 0.5429 0.069 Uiso 1.00 1 c R . . H(8) H 1.0108 -0.1768 0.5562 0.080 Uiso 1.00 1 c R . . H(9) H 0.9484 0.0334 0.5352 0.080 Uiso 1.00 1 c R . . H(10) H 1.0025 -0.4453 0.6298 0.085 Uiso 1.00 1 c R . . H(11) H 0.8600 0.1639 0.5879 0.083 Uiso 1.00 1 c R . . H(12) H 0.9752 -0.4926 0.7112 0.087 Uiso 1.00 1 c R . . H(13) H 0.8264 0.3273 0.6920 0.124 Uiso 1.00 1 c R . . H(14) H 0.7560 0.1493 0.6654 0.124 Uiso 1.00 1 c R . . H(15) H 0.7478 0.2338 0.7806 0.183 Uiso 1.00 1 c R . . H(16) H 0.9200 -0.4530 0.7977 0.124 Uiso 1.00 1 c R . . H(17) H 0.7865 -0.0396 0.8633 0.138 Uiso 1.00 1 c R . . H(18) H 0.8705 -0.3551 0.8646 0.122 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S(1) 0.0814(9) 0.0759(9) 0.0792(8) 0.0119(6) 0.0084(6) 0.0243(6) S(2) 0.0495(6) 0.0614(7) 0.0990(8) 0.0099(5) 0.0113(5) 0.0012(6) S(3) 0.0514(6) 0.0751(8) 0.0706(6) 0.0073(5) 0.0206(5) 0.0227(5) S(4) 0.0460(6) 0.0693(8) 0.0785(7) 0.0101(5) 0.0228(5) 0.0156(5) S(5) 0.0468(5) 0.0695(7) 0.0657(6) 0.0075(4) 0.0230(4) 0.0152(5) S(6) 0.0567(6) 0.0702(7) 0.0728(7) 0.0120(5) 0.0322(5) 0.0212(5) S(7) 0.0514(6) 0.0815(8) 0.0600(6) 0.0161(5) 0.0155(4) -0.0059(5) C(1) 0.117(5) 0.157(7) 0.113(4) 0.023(5) 0.047(4) 0.079(5) C(2) 0.063(3) 0.089(4) 0.095(3) -0.006(2) 0.004(2) -0.011(3) C(3) 0.059(2) 0.048(2) 0.057(2) 0.0085(18) 0.0089(18) 0.0077(18) C(4) 0.049(2) 0.053(2) 0.072(2) 0.0044(19) 0.0072(18) 0.002(2) C(5) 0.0444(19) 0.055(2) 0.058(2) -0.0007(17) 0.0176(16) 0.0077(18) C(6) 0.044(2) 0.055(2) 0.060(2) 0.0017(17) 0.0211(17) 0.0100(18) C(7) 0.045(2) 0.060(2) 0.0483(18) 0.0094(17) 0.0078(15) -0.0053(17) C(8) 0.058(2) 0.058(2) 0.056(2) 0.0077(19) 0.0208(18) 0.0068(18) C(9) 0.046(2) 0.089(3) 0.065(2) -0.011(2) 0.0140(19) -0.000(2) C(10) 0.051(2) 0.067(2) 0.0504(19) -0.014(2) 0.0068(17) 0.0054(19) C(11) 0.073(3) 0.079(3) 0.062(2) -0.002(2) 0.002(2) 0.008(2) C(12) 0.058(2) 0.081(3) 0.069(2) -0.010(2) 0.020(2) -0.010(2) C(13) 0.067(3) 0.078(3) 0.072(2) 0.005(2) 0.012(2) 0.005(2) C(14) 0.045(2) 0.060(3) 0.141(4) -0.006(2) 0.011(2) -0.030(3) C(15) 0.052(2) 0.060(2) 0.061(2) -0.009(2) 0.0027(18) 0.002(2) C(16) 0.069(3) 0.077(4) 0.165(6) -0.001(2) 0.036(3) -0.016(4) C(17) 0.065(2) 0.087(4) 0.079(2) -0.021(2) 0.024(2) -0.011(2) C(18) 0.055(2) 0.104(4) 0.100(4) -0.028(3) 0.038(2) -0.038(3) C(19) 0.069(4) 0.108(6) 0.282(13) -0.012(4) 0.038(6) -0.083(8) C(20) 0.087(4) 0.137(6) 0.086(4) -0.021(4) 0.042(3) -0.025(4) C(21) 0.106(5) 0.138(6) 0.100(4) -0.017(5) 0.063(3) -0.010(4) C(22) 0.094(4) 0.126(6) 0.085(4) -0.017(4) 0.019(3) -0.002(3) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S(1) C(1) 1.779(9) yes . . S(1) C(3) 1.749(4) yes . . S(2) C(2) 1.809(6) yes . . S(2) C(4) 1.746(4) yes . . S(3) C(3) 1.739(4) yes . . S(3) C(5) 1.757(4) yes . . S(4) C(4) 1.755(4) yes . . S(4) C(5) 1.754(4) yes . . S(5) C(6) 1.760(4) yes . . S(5) C(7) 1.768(4) yes . . S(6) C(6) 1.761(4) yes . . S(6) C(8) 1.743(4) yes . . S(7) C(7) 1.754(4) yes . . S(7) C(9) 1.824(4) yes . . C(3) C(4) 1.370(7) yes . . C(5) C(6) 1.350(5) yes . . C(7) C(8) 1.319(6) yes . . C(9) C(10) 1.517(7) yes . . C(10) C(11) 1.410(7) yes . . C(10) C(12) 1.354(7) yes . . C(11) C(13) 1.334(8) yes . . C(12) C(14) 1.504(9) yes . . C(13) C(15) 1.335(7) yes . . C(14) C(15) 1.403(7) yes . . C(14) C(16) 1.469(10) yes . . C(15) C(18) 1.588(8) yes . . C(16) C(17) 1.537(10) yes . . C(17) C(18) 1.305(9) yes . . C(17) C(19) 1.501(15) yes . . C(18) C(20) 1.313(10) yes . . C(19) C(21) 1.493(15) yes . . C(20) C(22) 1.280(11) yes . . C(21) C(22) 1.309(13) yes . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(1) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(2) H(5) 0.950 no . . C(2) H(6) 0.950 no . . C(8) H(7) 0.950 no . . C(9) H(8) 0.950 no . . C(9) H(9) 0.950 no . . C(11) H(10) 0.950 no . . C(12) H(11) 0.950 no . . C(13) H(12) 0.950 no . . C(16) H(13) 0.950 no . . C(16) H(14) 0.950 no . . C(19) H(15) 0.950 no . . C(20) H(16) 0.950 no . . C(21) H(17) 0.950 no . . C(22) H(18) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(1) S(1) C(3) 102.7(3) yes . . . C(2) S(2) C(4) 99.6(2) yes . . . C(3) S(3) C(5) 95.5(2) yes . . . C(4) S(4) C(5) 95.1(2) yes . . . C(6) S(5) C(7) 94.8(2) yes . . . C(6) S(6) C(8) 94.8(2) yes . . . C(7) S(7) C(9) 100.7(2) yes . . . S(1) C(3) S(3) 120.9(2) yes . . . S(1) C(3) C(4) 122.1(3) yes . . . S(3) C(3) C(4) 117.1(3) yes . . . S(2) C(4) S(4) 118.3(2) yes . . . S(2) C(4) C(3) 124.7(3) yes . . . S(4) C(4) C(3) 117.0(3) yes . . . S(3) C(5) S(4) 114.9(2) yes . . . S(3) C(5) C(6) 121.8(3) yes . . . S(4) C(5) C(6) 123.3(3) yes . . . S(5) C(6) S(6) 114.4(2) yes . . . S(5) C(6) C(5) 123.8(3) yes . . . S(6) C(6) C(5) 121.7(3) yes . . . S(5) C(7) S(7) 117.8(2) yes . . . S(5) C(7) C(8) 116.9(3) yes . . . S(7) C(7) C(8) 125.2(3) yes . . . S(6) C(8) C(7) 118.9(3) yes . . . S(7) C(9) C(10) 112.8(3) yes . . . C(9) C(10) C(11) 117.4(4) yes . . . C(9) C(10) C(12) 120.7(4) yes . . . C(11) C(10) C(12) 121.8(4) yes . . . C(10) C(11) C(13) 124.2(5) yes . . . C(10) C(12) C(14) 115.4(4) yes . . . C(11) C(13) C(15) 115.9(5) yes . . . C(12) C(14) C(15) 116.4(5) yes . . . C(12) C(14) C(16) 127.6(5) yes . . . C(15) C(14) C(16) 116.0(6) yes . . . C(13) C(15) C(14) 126.3(5) yes . . . C(13) C(15) C(18) 130.3(4) yes . . . C(14) C(15) C(18) 103.4(4) yes . . . C(14) C(16) C(17) 98.0(5) yes . . . C(16) C(17) C(18) 116.9(6) yes . . . C(16) C(17) C(19) 124.6(6) yes . . . C(18) C(17) C(19) 118.5(6) yes . . . C(15) C(18) C(17) 105.7(5) yes . . . C(15) C(18) C(20) 129.7(6) yes . . . C(17) C(18) C(20) 124.6(7) yes . . . C(17) C(19) C(21) 112.9(7) yes . . . C(18) C(20) C(22) 119.9(7) yes . . . C(19) C(21) C(22) 117.7(8) yes . . . C(20) C(22) C(21) 126.4(7) yes . . . S(1) C(1) H(1) 108.7 no . . . S(1) C(1) H(2) 109.9 no . . . S(1) C(1) H(3) 109.7 no . . . H(1) C(1) H(2) 109.5 no . . . H(1) C(1) H(3) 109.5 no . . . H(2) C(1) H(3) 109.5 no . . . S(2) C(2) H(4) 109.5 no . . . S(2) C(2) H(5) 109.4 no . . . S(2) C(2) H(6) 109.5 no . . . H(4) C(2) H(5) 109.5 no . . . H(4) C(2) H(6) 109.5 no . . . H(5) C(2) H(6) 109.5 no . . . S(6) C(8) H(7) 120.7 no . . . C(7) C(8) H(7) 120.4 no . . . S(7) C(9) H(8) 108.9 no . . . S(7) C(9) H(9) 108.5 no . . . C(10) C(9) H(8) 108.7 no . . . C(10) C(9) H(9) 108.4 no . . . H(8) C(9) H(9) 109.5 no . . . C(10) C(11) H(10) 117.9 no . . . C(13) C(11) H(10) 117.9 no . . . C(10) C(12) H(11) 122.4 no . . . C(14) C(12) H(11) 122.2 no . . . C(11) C(13) H(12) 122.6 no . . . C(15) C(13) H(12) 121.6 no . . . C(14) C(16) H(13) 112.2 no . . . C(14) C(16) H(14) 112.3 no . . . C(17) C(16) H(13) 112.4 no . . . C(17) C(16) H(14) 112.2 no . . . H(13) C(16) H(14) 109.5 no . . . C(17) C(19) H(15) 122.9 no . . . C(21) C(19) H(15) 124.2 no . . . C(18) C(20) H(16) 120.2 no . . . C(22) C(20) H(16) 119.9 no . . . C(19) C(21) H(17) 120.7 no . . . C(22) C(21) H(17) 121.7 no . . . C(20) C(22) H(18) 117.6 no . . . C(21) C(22) H(18) 116.0 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) S(1) C(3) S(3) 6.7(4) ? . . . . C(1) S(1) C(3) C(4) -174.2(4) ? . . . . C(2) S(2) C(4) S(4) -83.7(3) ? . . . . C(2) S(2) C(4) C(3) 97.2(4) ? . . . . C(3) S(3) C(5) S(4) -5.9(2) ? . . . . C(3) S(3) C(5) C(6) 176.3(3) ? . . . . C(5) S(3) C(3) S(1) -177.9(2) ? . . . . C(5) S(3) C(3) C(4) 3.0(3) ? . . . . C(4) S(4) C(5) S(3) 6.3(2) ? . . . . C(4) S(4) C(5) C(6) -175.9(3) ? . . . . C(5) S(4) C(4) S(2) 176.4(2) ? . . . . C(5) S(4) C(4) C(3) -4.4(3) ? . . . . C(6) S(5) C(7) S(7) -179.1(2) ? . . . . C(6) S(5) C(7) C(8) -3.5(3) ? . . . . C(7) S(5) C(6) S(6) 4.4(2) ? . . . . C(7) S(5) C(6) C(5) -173.7(3) ? . . . . C(6) S(6) C(8) C(7) 1.6(3) ? . . . . C(8) S(6) C(6) S(5) -3.9(2) ? . . . . C(8) S(6) C(6) C(5) 174.3(3) ? . . . . C(7) S(7) C(9) C(10) 60.1(3) ? . . . . C(9) S(7) C(7) S(5) 79.9(2) ? . . . . C(9) S(7) C(7) C(8) -95.3(4) ? . . . . S(1) C(3) C(4) S(2) 1.0(5) ? . . . . S(1) C(3) C(4) S(4) -178.1(2) ? . . . . S(3) C(3) C(4) S(2) -179.8(2) ? . . . . S(3) C(3) C(4) S(4) 1.0(5) ? . . . . S(3) C(5) C(6) S(5) -1.7(5) ? . . . . S(3) C(5) C(6) S(6) -179.7(2) ? . . . . S(4) C(5) C(6) S(5) -179.3(2) ? . . . . S(4) C(5) C(6) S(6) 2.7(5) ? . . . . S(5) C(7) C(8) S(6) 1.3(4) ? . . . . S(7) C(7) C(8) S(6) 176.5(2) ? . . . . S(7) C(9) C(10) C(11) 81.5(4) ? . . . . S(7) C(9) C(10) C(12) -95.2(5) ? . . . . C(9) C(10) C(11) C(13) -178.5(5) ? . . . . C(9) C(10) C(12) C(14) 177.0(4) ? . . . . C(11) C(10) C(12) C(14) 0.5(6) ? . . . . C(12) C(10) C(11) C(13) -1.8(8) ? . . . . C(10) C(11) C(13) C(15) 1.6(8) ? . . . . C(10) C(12) C(14) C(15) 0.8(6) ? . . . . C(10) C(12) C(14) C(16) -179.9(3) ? . . . . C(11) C(13) C(15) C(14) -0.1(6) ? . . . . C(11) C(13) C(15) C(18) 179.8(5) ? . . . . C(12) C(14) C(15) C(13) -1.1(7) ? . . . . C(12) C(14) C(15) C(18) 179.0(4) ? . . . . C(12) C(14) C(16) C(17) -178.7(4) ? . . . . C(15) C(14) C(16) C(17) 0.6(6) ? . . . . C(16) C(14) C(15) C(13) 179.6(5) ? . . . . C(16) C(14) C(15) C(18) -0.3(5) ? . . . . C(13) C(15) C(18) C(17) 180.0(4) ? . . . . C(13) C(15) C(18) C(20) 0.5(9) ? . . . . C(14) C(15) C(18) C(17) -0.1(4) ? . . . . C(14) C(15) C(18) C(20) -179.6(6) ? . . . . C(14) C(16) C(17) C(18) -0.7(6) ? . . . . C(14) C(16) C(17) C(19) 177.6(6) ? . . . . C(16) C(17) C(18) C(15) 0.6(7) ? . . . . C(16) C(17) C(18) C(20) -179.9(4) ? . . . . C(16) C(17) C(19) C(21) -178.8(6) ? . . . . C(18) C(17) C(19) C(21) -0.6(9) ? . . . . C(19) C(17) C(18) C(15) -177.8(5) ? . . . . C(19) C(17) C(18) C(20) 1.7(10) ? . . . . C(15) C(18) C(20) C(22) 176.8(6) ? . . . . C(17) C(18) C(20) C(22) -2.6(11) ? . . . . C(17) C(19) C(21) C(22) 0.4(9) ? . . . . C(18) C(20) C(22) C(21) 2.5(13) ? . . . . C(19) C(21) C(22) C(20) -1.5(13) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(2) S(6) 3.645(2) ? . 3_656 S(2) C(16) 3.767(6) ? . 3_666 S(3) S(6) 3.6855(18) ? . 1_565 S(3) C(6) 3.764(4) ? . 1_565 S(3) C(7) 3.763(3) ? . 1_565 S(3) C(8) 3.621(4) ? . 1_565 S(3) C(21) 3.761(9) ? . 4_554 S(4) S(6) 3.6602(18) ? . 3_656 S(6) S(2) 3.645(2) ? . 3_656 S(6) S(3) 3.6855(18) ? . 1_545 S(6) S(4) 3.6602(18) ? . 3_656 S(6) C(5) 3.756(4) ? . 1_545 C(2) C(16) 3.552(9) ? . 3_656 C(2) C(16) 3.748(9) ? . 3_666 C(2) C(17) 3.540(7) ? . 3_656 C(5) S(6) 3.756(4) ? . 1_565 C(5) C(8) 3.622(5) ? . 1_565 C(6) S(3) 3.764(4) ? . 1_545 C(6) C(8) 3.728(6) ? . 1_565 C(7) S(3) 3.763(3) ? . 1_545 C(8) S(3) 3.621(4) ? . 1_545 C(8) C(5) 3.622(5) ? . 1_545 C(8) C(6) 3.728(6) ? . 1_545 C(9) C(9) 3.603(7) ? . 3_756 C(11) C(12) 3.677(8) ? . 1_545 C(11) C(20) 3.691(9) ? . 2_746 C(11) C(22) 3.727(10) ? . 2_746 C(12) C(11) 3.677(8) ? . 1_565 C(12) C(13) 3.769(8) ? . 1_565 C(13) C(12) 3.769(8) ? . 1_545 C(13) C(14) 3.704(8) ? . 1_545 C(13) C(15) 3.771(6) ? . 2_746 C(13) C(16) 3.576(9) ? . 1_545 C(13) C(18) 3.504(7) ? . 2_746 C(13) C(20) 3.636(9) ? . 2_746 C(14) C(13) 3.704(8) ? . 1_565 C(15) C(13) 3.771(6) ? . 2_756 C(15) C(16) 3.775(8) ? . 1_545 C(16) S(2) 3.767(6) ? . 3_666 C(16) C(2) 3.552(9) ? . 3_656 C(16) C(2) 3.748(9) ? . 3_666 C(16) C(13) 3.576(9) ? . 1_565 C(16) C(15) 3.775(8) ? . 1_565 C(17) C(2) 3.540(7) ? . 3_656 C(18) C(13) 3.504(7) ? . 2_756 C(19) C(20) 3.604(12) ? . 1_565 C(19) C(22) 3.779(13) ? . 1_565 C(20) C(11) 3.691(9) ? . 2_756 C(20) C(13) 3.636(9) ? . 2_756 C(20) C(19) 3.604(12) ? . 1_545 C(21) S(3) 3.761(9) ? . 4_555 C(22) C(11) 3.727(10) ? . 2_756 C(22) C(19) 3.779(13) ? . 1_545 S(1) H(2) 3.229 ? . 2_645 S(1) H(2) 3.778 ? . 2_655 S(1) H(6) 3.396 ? . 1_565 S(2) H(6) 3.321 ? . 1_565 S(2) H(7) 3.615 ? . 3_656 S(2) H(13) 3.791 ? . 3_666 S(2) H(14) 2.938 ? . 3_666 S(3) H(1) 3.264 ? . 1_545 S(3) H(17) 2.972 ? . 4_554 S(5) H(1) 3.688 ? . 1_545 S(5) H(7) 3.598 ? . 1_565 S(5) H(17) 3.572 ? . 4_544 S(5) H(17) 3.567 ? . 4_554 S(5) H(18) 3.361 ? . 4_544 S(6) H(5) 3.530 ? . 3_656 S(6) H(6) 3.675 ? . 3_656 S(7) H(8) 3.526 ? . 3_746 S(7) H(8) 3.718 ? . 3_756 S(7) H(9) 3.474 ? . 1_545 S(7) H(9) 3.516 ? . 3_756 S(7) H(11) 3.620 ? . 1_545 S(7) H(17) 3.552 ? . 4_544 S(7) H(18) 3.551 ? . 4_544 C(1) H(4) 3.314 ? . 2_655 C(1) H(15) 3.715 ? . 4_564 C(1) H(17) 3.633 ? . 4_554 C(2) H(2) 3.426 ? . 2_645 C(2) H(13) 3.359 ? . 3_666 C(2) H(14) 2.961 ? . 3_656 C(2) H(14) 3.260 ? . 3_666 C(3) H(2) 3.634 ? . 2_645 C(5) H(1) 3.511 ? . 1_545 C(5) H(7) 3.583 ? . 1_565 C(6) H(1) 3.685 ? . 1_545 C(6) H(7) 3.386 ? . 1_565 C(7) H(17) 3.515 ? . 4_544 C(8) H(5) 3.616 ? . 3_656 C(8) H(11) 3.567 ? . 1_545 C(9) H(8) 3.364 ? . 3_756 C(9) H(9) 3.136 ? . 3_756 C(9) H(18) 3.535 ? . 2_756 C(10) H(16) 3.217 ? . 2_756 C(10) H(18) 3.594 ? . 2_756 C(11) H(11) 3.336 ? . 1_545 C(11) H(13) 3.613 ? . 1_545 C(11) H(16) 2.960 ? . 2_756 C(12) H(5) 3.799 ? . 3_656 C(12) H(7) 3.601 ? . 1_565 C(12) H(10) 3.423 ? . 1_565 C(12) H(12) 3.619 ? . 1_565 C(12) H(16) 3.570 ? . 2_756 C(13) H(11) 3.637 ? . 1_545 C(13) H(12) 3.237 ? . 2_756 C(13) H(13) 2.785 ? . 1_545 C(13) H(16) 3.059 ? . 2_756 C(14) H(5) 2.994 ? . 3_656 C(14) H(12) 3.337 ? . 1_565 C(14) H(12) 3.612 ? . 2_756 C(14) H(13) 3.747 ? . 1_545 C(14) H(16) 3.641 ? . 2_756 C(15) H(5) 3.226 ? . 3_656 C(15) H(12) 2.904 ? . 2_756 C(15) H(13) 2.838 ? . 1_545 C(15) H(16) 3.350 ? . 2_756 C(16) H(4) 3.763 ? . 3_656 C(16) H(4) 3.603 ? . 3_666 C(16) H(5) 2.925 ? . 3_656 C(16) H(5) 3.396 ? . 3_666 C(16) H(6) 3.473 ? . 3_656 C(16) H(12) 3.349 ? . 1_565 C(16) H(16) 3.615 ? . 1_565 C(17) H(4) 3.351 ? . 3_656 C(17) H(5) 3.053 ? . 3_656 C(17) H(6) 3.677 ? . 3_656 C(17) H(12) 3.421 ? . 2_756 C(17) H(16) 3.403 ? . 1_565 C(18) H(4) 3.599 ? . 3_656 C(18) H(5) 3.253 ? . 3_656 C(18) H(10) 3.489 ? . 2_756 C(18) H(12) 2.788 ? . 2_756 C(18) H(13) 3.043 ? . 1_545 C(19) H(3) 3.287 ? . 4_555 C(19) H(4) 3.629 ? . 3_656 C(19) H(10) 3.784 ? . 2_756 C(19) H(16) 3.338 ? . 1_565 C(19) H(18) 3.658 ? . 1_565 C(20) H(10) 3.049 ? . 2_756 C(20) H(12) 2.996 ? . 2_756 C(20) H(13) 3.196 ? . 1_545 C(20) H(15) 3.366 ? . 1_545 C(21) H(1) 3.597 ? . 4_555 C(21) H(3) 3.166 ? . 4_555 C(21) H(10) 3.268 ? . 2_756 C(22) H(10) 2.897 ? . 2_756 C(22) H(12) 3.710 ? . 2_756 C(22) H(15) 3.378 ? . 1_545 H(1) S(3) 3.264 ? . 1_565 H(1) S(5) 3.688 ? . 1_565 H(1) C(5) 3.511 ? . 1_565 H(1) C(6) 3.685 ? . 1_565 H(1) C(21) 3.597 ? . 4_554 H(1) H(4) 3.497 ? . 2_655 H(1) H(15) 3.050 ? . 4_564 H(1) H(17) 3.414 ? . 4_554 H(2) S(1) 3.778 ? . 2_645 H(2) S(1) 3.229 ? . 2_655 H(2) C(2) 3.426 ? . 2_655 H(2) C(3) 3.634 ? . 2_655 H(2) H(2) 3.719 ? . 2_645 H(2) H(2) 3.719 ? . 2_655 H(2) H(3) 3.714 ? . 2_655 H(2) H(4) 2.657 ? . 2_655 H(2) H(6) 3.466 ? . 2_655 H(2) H(15) 3.588 ? . 4_564 H(3) C(19) 3.287 ? . 4_554 H(3) C(21) 3.166 ? . 4_554 H(3) H(2) 3.714 ? . 2_645 H(3) H(4) 3.318 ? . 2_655 H(3) H(15) 3.202 ? . 4_554 H(3) H(17) 2.971 ? . 4_554 H(4) C(1) 3.314 ? . 2_645 H(4) C(16) 3.763 ? . 3_656 H(4) C(16) 3.603 ? . 3_666 H(4) C(17) 3.351 ? . 3_656 H(4) C(18) 3.599 ? . 3_656 H(4) C(19) 3.629 ? . 3_656 H(4) H(1) 3.497 ? . 2_645 H(4) H(2) 2.657 ? . 2_645 H(4) H(3) 3.318 ? . 2_645 H(4) H(13) 3.246 ? . 3_666 H(4) H(14) 3.315 ? . 3_656 H(4) H(14) 3.201 ? . 3_666 H(4) H(15) 3.171 ? . 3_666 H(5) S(6) 3.530 ? . 3_656 H(5) C(8) 3.616 ? . 3_656 H(5) C(12) 3.799 ? . 3_656 H(5) C(14) 2.994 ? . 3_656 H(5) C(15) 3.226 ? . 3_656 H(5) C(16) 2.925 ? . 3_656 H(5) C(16) 3.396 ? . 3_666 H(5) C(17) 3.053 ? . 3_656 H(5) C(18) 3.253 ? . 3_656 H(5) H(7) 3.262 ? . 3_656 H(5) H(13) 2.837 ? . 3_666 H(5) H(14) 2.458 ? . 3_656 H(5) H(14) 3.075 ? . 3_666 H(6) S(1) 3.396 ? . 1_545 H(6) S(2) 3.321 ? . 1_545 H(6) S(6) 3.675 ? . 3_656 H(6) C(16) 3.473 ? . 3_656 H(6) C(17) 3.677 ? . 3_656 H(6) H(2) 3.466 ? . 2_645 H(6) H(14) 2.704 ? . 3_656 H(7) S(2) 3.615 ? . 3_656 H(7) S(5) 3.598 ? . 1_545 H(7) C(5) 3.583 ? . 1_545 H(7) C(6) 3.386 ? . 1_545 H(7) C(12) 3.601 ? . 1_545 H(7) H(5) 3.262 ? . 3_656 H(7) H(11) 2.696 ? . 1_545 H(8) S(7) 3.526 ? . 3_746 H(8) S(7) 3.718 ? . 3_756 H(8) C(9) 3.364 ? . 3_756 H(8) H(8) 3.386 ? . 3_756 H(8) H(9) 2.751 ? . 3_756 H(8) H(18) 3.006 ? . 2_756 H(9) S(7) 3.474 ? . 1_565 H(9) S(7) 3.516 ? . 3_756 H(9) C(9) 3.136 ? . 3_756 H(9) H(8) 2.751 ? . 3_756 H(9) H(9) 2.913 ? . 3_756 H(9) H(10) 3.640 ? . 1_565 H(9) H(18) 3.532 ? . 2_756 H(10) C(12) 3.423 ? . 1_545 H(10) C(18) 3.489 ? . 2_746 H(10) C(19) 3.784 ? . 2_746 H(10) C(20) 3.049 ? . 2_746 H(10) C(21) 3.268 ? . 2_746 H(10) C(22) 2.897 ? . 2_746 H(10) H(9) 3.640 ? . 1_545 H(10) H(11) 3.192 ? . 1_545 H(10) H(16) 3.349 ? . 2_746 H(10) H(16) 3.283 ? . 2_756 H(10) H(17) 3.673 ? . 2_746 H(10) H(18) 3.084 ? . 2_746 H(11) S(7) 3.620 ? . 1_565 H(11) C(8) 3.567 ? . 1_565 H(11) C(11) 3.336 ? . 1_565 H(11) C(13) 3.637 ? . 1_565 H(11) H(7) 2.696 ? . 1_565 H(11) H(10) 3.192 ? . 1_565 H(11) H(12) 3.731 ? . 1_565 H(12) C(12) 3.619 ? . 1_545 H(12) C(13) 3.237 ? . 2_746 H(12) C(14) 3.337 ? . 1_545 H(12) C(14) 3.612 ? . 2_746 H(12) C(15) 2.904 ? . 2_746 H(12) C(16) 3.349 ? . 1_545 H(12) C(17) 3.421 ? . 2_746 H(12) C(18) 2.788 ? . 2_746 H(12) C(20) 2.996 ? . 2_746 H(12) C(22) 3.710 ? . 2_746 H(12) H(11) 3.731 ? . 1_545 H(12) H(12) 3.297 ? . 2_746 H(12) H(12) 3.297 ? . 2_756 H(12) H(13) 2.683 ? . 1_545 H(12) H(16) 3.105 ? . 2_746 H(12) H(16) 3.447 ? . 2_756 H(13) S(2) 3.791 ? . 3_666 H(13) C(2) 3.359 ? . 3_666 H(13) C(11) 3.613 ? . 1_565 H(13) C(13) 2.785 ? . 1_565 H(13) C(14) 3.747 ? . 1_565 H(13) C(15) 2.838 ? . 1_565 H(13) C(18) 3.043 ? . 1_565 H(13) C(20) 3.196 ? . 1_565 H(13) H(4) 3.246 ? . 3_666 H(13) H(5) 2.837 ? . 3_666 H(13) H(12) 2.683 ? . 1_565 H(13) H(16) 2.998 ? . 1_565 H(14) S(2) 2.938 ? . 3_666 H(14) C(2) 2.961 ? . 3_656 H(14) C(2) 3.260 ? . 3_666 H(14) H(4) 3.315 ? . 3_656 H(14) H(4) 3.201 ? . 3_666 H(14) H(5) 2.458 ? . 3_656 H(14) H(5) 3.075 ? . 3_666 H(14) H(6) 2.704 ? . 3_656 H(15) C(1) 3.715 ? . 4_565 H(15) C(20) 3.366 ? . 1_565 H(15) C(22) 3.378 ? . 1_565 H(15) H(1) 3.050 ? . 4_565 H(15) H(2) 3.588 ? . 4_565 H(15) H(3) 3.202 ? . 4_555 H(15) H(4) 3.171 ? . 3_666 H(15) H(16) 3.359 ? . 1_565 H(15) H(18) 3.388 ? . 1_565 H(16) C(10) 3.217 ? . 2_746 H(16) C(11) 2.960 ? . 2_746 H(16) C(12) 3.570 ? . 2_746 H(16) C(13) 3.059 ? . 2_746 H(16) C(14) 3.641 ? . 2_746 H(16) C(15) 3.350 ? . 2_746 H(16) C(16) 3.615 ? . 1_545 H(16) C(17) 3.403 ? . 1_545 H(16) C(19) 3.338 ? . 1_545 H(16) H(10) 3.283 ? . 2_746 H(16) H(10) 3.349 ? . 2_756 H(16) H(12) 3.447 ? . 2_746 H(16) H(12) 3.105 ? . 2_756 H(16) H(13) 2.998 ? . 1_545 H(16) H(15) 3.359 ? . 1_545 H(17) S(3) 2.972 ? . 4_555 H(17) S(5) 3.572 ? . 4_545 H(17) S(5) 3.567 ? . 4_555 H(17) S(7) 3.552 ? . 4_545 H(17) C(1) 3.633 ? . 4_555 H(17) C(7) 3.515 ? . 4_545 H(17) H(1) 3.414 ? . 4_555 H(17) H(3) 2.971 ? . 4_555 H(17) H(10) 3.673 ? . 2_756 H(18) S(5) 3.361 ? . 4_545 H(18) S(7) 3.551 ? . 4_545 H(18) C(9) 3.535 ? . 2_746 H(18) C(10) 3.594 ? . 2_746 H(18) C(19) 3.658 ? . 1_545 H(18) H(8) 3.006 ? . 2_746 H(18) H(9) 3.532 ? . 2_746 H(18) H(10) 3.084 ? . 2_756 H(18) H(15) 3.388 ? . 1_545 _database_code_depnum_ccdc_archive 'CCDC 953471' ####################################################################### # # 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___(2b)2[Ag(CN)2] #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H16 Ag0.50 N S6 ' _chemical_formula_moiety 'C24 H16 Ag0.50 N S6 ' _chemical_formula_weight 564.69 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 4.8941(11) _cell_length_b 29.077(7) _cell_length_c 16.270(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.862(3) _cell_angle_gamma 90.0000 _cell_volume 2315.1(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4293 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 30.4 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.620 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1146.00 _exptl_absorpt_coefficient_mu 1.014 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.672 _exptl_absorpt_correction_T_max 0.904 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 20816 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_theta_max 30.87 _diffrn_measured_fraction_theta_max 0.876 _diffrn_reflns_theta_full 30.87 _diffrn_measured_fraction_theta_full 0.876 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6378 _reflns_number_gt 2108 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.0460 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2145 _refine_ls_number_parameters 302 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 8.9682 -4.7337 6.7116 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.29 _refine_diff_density_min -0.34 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ag Ag -0.897 1.101 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ag(1) Ag 1.5000 0.0000 1.0000 0.0964(3) Uani 1.00 2 d S . . S(1) S 0.1392(3) -0.17657(6) 0.38412(11) 0.0675(5) Uani 1.00 1 d . . . S(2) S -0.1325(3) -0.06620(5) 0.37619(10) 0.0580(4) Uani 1.00 1 d . . . S(3) S 0.4722(3) -0.14102(5) 0.52002(9) 0.0519(4) Uani 1.00 1 d . . . S(4) S 0.2456(2) -0.04775(5) 0.51638(9) 0.0482(4) Uani 1.00 1 d . . . S(5) S 0.8561(2) -0.11530(5) 0.67337(9) 0.0498(4) Uani 1.00 1 d . . . S(6) S 0.6367(3) -0.02161(5) 0.67411(9) 0.0522(4) Uani 1.00 1 d . . . N(1) N 1.5154(15) 0.0496(2) 0.8267(4) 0.101(2) Uani 1.00 1 d . . . C(1) C -0.0907(14) -0.1528(2) 0.3081(4) 0.070(2) Uani 1.00 1 d . . . C(2) C -0.0510(15) -0.1034(2) 0.2908(4) 0.079(2) Uani 1.00 1 d . . . C(3) C 0.2154(10) -0.12987(18) 0.4473(3) 0.0460(15) Uani 1.00 1 d . . . C(4) C 0.1120(10) -0.08723(18) 0.4462(3) 0.0442(15) Uani 1.00 1 d . . . C(5) C 0.4676(10) -0.08635(17) 0.5640(3) 0.0422(14) Uani 1.00 1 d . . . C(6) C 0.6313(10) -0.07560(18) 0.6296(3) 0.0444(15) Uani 1.00 1 d . . . C(7) C 0.9952(10) -0.07690(18) 0.7456(3) 0.0461(15) Uani 1.00 1 d . . . C(8) C 0.8916(11) -0.03417(19) 0.7443(3) 0.0529(17) Uani 1.00 1 d . . . C(9) C 1.2038(10) -0.0934(2) 0.8026(3) 0.0482(16) Uani 1.00 1 d . . . C(10) C 1.2711(11) -0.1372(2) 0.8131(3) 0.0500(16) Uani 1.00 1 d . . . C(11) C 1.4739(12) -0.2050(2) 0.8810(3) 0.0585(19) Uani 1.00 1 d . . . C(12) C 1.4676(10) -0.1572(2) 0.8716(3) 0.0476(16) Uani 1.00 1 d . . . C(13) C 1.6429(11) -0.2262(2) 0.9381(3) 0.0552(18) Uani 1.00 1 d . . . C(14) C 1.6432(10) -0.13003(19) 0.9203(3) 0.0479(16) Uani 1.00 1 d . . . C(15) C 1.8101(11) -0.19926(19) 0.9859(3) 0.0470(16) Uani 1.00 1 d . . . C(16) C 1.8132(10) -0.15125(19) 0.9778(3) 0.0446(15) Uani 1.00 1 d . . . C(17) C 2.0151(11) -0.1299(2) 1.0369(3) 0.0552(18) Uani 1.00 1 d . . . C(18) C 2.0101(10) -0.2115(2) 1.0515(3) 0.0476(16) Uani 1.00 1 d . . . C(19) C 2.1351(11) -0.17139(19) 1.0801(3) 0.0499(16) Uani 1.00 1 d . . . C(20) C 2.0815(12) -0.2544(2) 1.0836(3) 0.0572(18) Uani 1.00 1 d . . . C(21) C 2.3369(12) -0.1745(2) 1.1403(3) 0.062(2) Uani 1.00 1 d . . . C(22) C 2.2847(13) -0.2558(2) 1.1442(3) 0.065(2) Uani 1.00 1 d . . . C(23) C 2.4112(12) -0.2165(2) 1.1713(3) 0.064(2) Uani 1.00 1 d . . . C(24) C 1.5059(18) 0.0317(2) 0.8879(6) 0.091(3) Uani 1.00 1 d . . . H(1) H -0.2716 -0.1562 0.3276 0.084 Uiso 1.00 1 c R . . H(2) H -0.0719 -0.1697 0.2585 0.084 Uiso 1.00 1 c R . . H(3) H -0.1603 -0.0948 0.2446 0.094 Uiso 1.00 1 c R . . H(4) H 0.1365 -0.0993 0.2785 0.094 Uiso 1.00 1 c R . . H(5) H 0.9576 -0.0114 0.7815 0.063 Uiso 1.00 1 c R . . H(6) H 1.3000 -0.0713 0.8347 0.058 Uiso 1.00 1 c R . . H(7) H 1.1785 -0.1584 0.7779 0.060 Uiso 1.00 1 c R . . H(8) H 1.3567 -0.2233 0.8475 0.070 Uiso 1.00 1 c R . . H(9) H 1.6442 -0.2587 0.9442 0.066 Uiso 1.00 1 c R . . H(10) H 1.6465 -0.0976 0.9138 0.057 Uiso 1.00 1 c R . . H(11) H 1.9275 -0.1100 1.0746 0.066 Uiso 1.00 1 c R . . H(12) H 2.1519 -0.1134 1.0085 0.066 Uiso 1.00 1 c R . . H(13) H 1.9945 -0.2816 1.0643 0.068 Uiso 1.00 1 c R . . H(14) H 2.4244 -0.1474 1.1600 0.074 Uiso 1.00 1 c R . . H(15) H 2.3360 -0.2846 1.1674 0.078 Uiso 1.00 1 c R . . H(16) H 2.5517 -0.2186 1.2121 0.077 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag(1) 0.1377(8) 0.0745(5) 0.0766(5) 0.0129(5) -0.0122(5) -0.0081(4) S(1) 0.0785(11) 0.0512(9) 0.0721(11) -0.0003(8) -0.0199(8) -0.0098(8) S(2) 0.0537(9) 0.0546(8) 0.0653(9) 0.0059(7) -0.0151(7) 0.0075(7) S(3) 0.0530(8) 0.0403(7) 0.0621(10) 0.0068(6) -0.0120(7) 0.0000(6) S(4) 0.0495(8) 0.0421(7) 0.0528(8) 0.0070(6) -0.0099(6) 0.0026(6) S(5) 0.0492(8) 0.0474(8) 0.0524(8) 0.0069(6) -0.0100(6) 0.0040(6) S(6) 0.0546(8) 0.0416(7) 0.0600(9) 0.0066(6) -0.0121(7) 0.0020(6) N(1) 0.119(5) 0.089(5) 0.094(5) 0.030(4) -0.010(4) -0.000(4) C(1) 0.071(4) 0.073(4) 0.065(4) 0.007(3) -0.012(3) -0.010(3) C(2) 0.085(5) 0.091(5) 0.060(4) 0.000(4) -0.018(3) 0.005(3) C(3) 0.044(3) 0.044(3) 0.050(3) -0.003(2) -0.005(2) 0.003(2) C(4) 0.041(3) 0.042(2) 0.050(3) -0.002(2) -0.003(2) 0.006(2) C(5) 0.039(2) 0.042(2) 0.046(3) 0.002(2) 0.001(2) 0.004(2) C(6) 0.042(3) 0.045(3) 0.046(3) 0.000(2) 0.002(2) 0.006(2) C(7) 0.040(2) 0.050(3) 0.048(3) -0.003(2) -0.005(2) 0.006(2) C(8) 0.058(3) 0.046(3) 0.055(3) 0.003(2) -0.007(2) -0.003(2) C(9) 0.045(3) 0.054(3) 0.045(3) 0.001(2) -0.005(2) 0.006(2) C(10) 0.049(3) 0.058(3) 0.043(3) 0.006(2) -0.004(2) 0.003(2) C(11) 0.061(3) 0.062(3) 0.052(3) 0.007(3) -0.014(2) 0.005(3) C(12) 0.041(3) 0.056(3) 0.046(3) 0.006(2) 0.000(2) 0.008(2) C(13) 0.060(3) 0.047(3) 0.058(3) -0.001(2) -0.008(3) 0.006(2) C(14) 0.041(3) 0.050(3) 0.053(3) 0.007(2) 0.000(2) 0.009(2) C(15) 0.049(3) 0.051(3) 0.041(3) 0.003(2) -0.001(2) 0.004(2) C(16) 0.042(3) 0.053(3) 0.038(2) -0.000(2) 0.007(2) 0.001(2) C(17) 0.053(3) 0.058(3) 0.054(3) 0.001(2) -0.005(2) -0.011(2) C(18) 0.045(3) 0.059(3) 0.038(3) 0.015(2) -0.003(2) -0.000(2) C(19) 0.053(3) 0.054(3) 0.042(3) 0.011(2) -0.002(2) -0.005(2) C(20) 0.061(3) 0.060(3) 0.051(3) 0.005(3) -0.003(2) -0.001(3) C(21) 0.055(3) 0.073(4) 0.058(3) 0.005(3) -0.009(3) -0.012(3) C(22) 0.074(4) 0.071(4) 0.049(3) 0.015(3) -0.010(3) 0.008(3) C(23) 0.057(3) 0.080(4) 0.055(3) 0.014(3) -0.014(3) -0.013(3) C(24) 0.113(6) 0.068(5) 0.092(6) 0.012(4) -0.008(5) -0.013(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ag(1) C(24) 2.045(9) yes . . Ag(1) C(24) 2.045(9) yes . 3_857 S(1) C(1) 1.797(6) yes . . S(1) C(3) 1.740(5) yes . . S(2) C(2) 1.809(7) yes . . S(2) C(4) 1.750(5) yes . . S(3) C(3) 1.743(5) yes . . S(3) C(5) 1.744(5) yes . . S(4) C(4) 1.740(5) yes . . S(4) C(5) 1.737(5) yes . . S(5) C(6) 1.740(5) yes . . S(5) C(7) 1.751(5) yes . . S(6) C(6) 1.729(5) yes . . S(6) C(8) 1.717(5) yes . . N(1) C(24) 1.125(12) yes . . C(1) C(2) 1.478(9) yes . . C(3) C(4) 1.339(7) yes . . C(5) C(6) 1.361(7) yes . . C(7) C(8) 1.342(7) yes . . C(7) C(9) 1.450(7) yes . . C(9) C(10) 1.326(8) yes . . C(10) C(12) 1.464(7) yes . . C(11) C(12) 1.399(8) yes . . C(11) C(13) 1.380(8) yes . . C(12) C(14) 1.403(7) yes . . C(13) C(15) 1.368(7) yes . . C(14) C(16) 1.387(7) yes . . C(15) C(16) 1.402(7) yes . . C(15) C(18) 1.480(7) yes . . C(16) C(17) 1.502(7) yes . . C(17) C(19) 1.511(7) yes . . C(18) C(19) 1.393(7) yes . . C(18) C(20) 1.396(8) yes . . C(19) C(21) 1.382(8) yes . . C(20) C(22) 1.390(8) yes . . C(21) C(23) 1.369(9) yes . . C(22) C(23) 1.370(9) yes . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(2) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(8) H(5) 0.950 no . . C(9) H(6) 0.950 no . . C(10) H(7) 0.950 no . . C(11) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(17) H(11) 0.950 no . . C(17) H(12) 0.950 no . . C(20) H(13) 0.950 no . . C(21) H(14) 0.950 no . . C(22) H(15) 0.950 no . . C(23) H(16) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(24) Ag(1) C(24) 180.0(4) yes . . 3_857 C(1) S(1) C(3) 103.5(2) yes . . . C(2) S(2) C(4) 97.7(2) yes . . . C(3) S(3) C(5) 95.5(2) yes . . . C(4) S(4) C(5) 95.3(2) yes . . . C(6) S(5) C(7) 95.1(2) yes . . . C(6) S(6) C(8) 95.3(2) yes . . . S(1) C(1) C(2) 114.9(4) yes . . . S(2) C(2) C(1) 113.8(4) yes . . . S(1) C(3) S(3) 113.7(2) yes . . . S(1) C(3) C(4) 129.6(4) yes . . . S(3) C(3) C(4) 116.7(4) yes . . . S(2) C(4) S(4) 116.3(2) yes . . . S(2) C(4) C(3) 125.9(4) yes . . . S(4) C(4) C(3) 117.6(4) yes . . . S(3) C(5) S(4) 114.7(2) yes . . . S(3) C(5) C(6) 121.3(3) yes . . . S(4) C(5) C(6) 123.9(3) yes . . . S(5) C(6) S(6) 115.2(2) yes . . . S(5) C(6) C(5) 122.0(4) yes . . . S(6) C(6) C(5) 122.8(4) yes . . . S(5) C(7) C(8) 115.9(4) yes . . . S(5) C(7) C(9) 118.7(3) yes . . . C(8) C(7) C(9) 125.3(5) yes . . . S(6) C(8) C(7) 118.5(4) yes . . . C(7) C(9) C(10) 124.8(5) yes . . . C(9) C(10) C(12) 128.6(5) yes . . . C(12) C(11) C(13) 122.0(5) yes . . . C(10) C(12) C(11) 118.6(4) yes . . . C(10) C(12) C(14) 122.4(5) yes . . . C(11) C(12) C(14) 119.0(5) yes . . . C(11) C(13) C(15) 118.3(5) yes . . . C(12) C(14) C(16) 119.1(5) yes . . . C(13) C(15) C(16) 121.6(5) yes . . . C(13) C(15) C(18) 131.1(5) yes . . . C(16) C(15) C(18) 107.4(4) yes . . . C(14) C(16) C(15) 120.0(4) yes . . . C(14) C(16) C(17) 129.0(5) yes . . . C(15) C(16) C(17) 111.0(4) yes . . . C(16) C(17) C(19) 102.5(4) yes . . . C(15) C(18) C(19) 108.9(4) yes . . . C(15) C(18) C(20) 130.0(5) yes . . . C(19) C(18) C(20) 121.1(4) yes . . . C(17) C(19) C(18) 110.2(4) yes . . . C(17) C(19) C(21) 130.6(5) yes . . . C(18) C(19) C(21) 119.2(5) yes . . . C(18) C(20) C(22) 117.6(5) yes . . . C(19) C(21) C(23) 120.2(5) yes . . . C(20) C(22) C(23) 121.3(6) yes . . . C(21) C(23) C(22) 120.6(5) yes . . . Ag(1) C(24) N(1) 178.3(7) yes . . . S(1) C(1) H(1) 107.9 no . . . S(1) C(1) H(2) 108.6 no . . . C(2) C(1) H(1) 106.9 no . . . C(2) C(1) H(2) 108.9 no . . . H(1) C(1) H(2) 109.5 no . . . S(2) C(2) H(3) 108.8 no . . . S(2) C(2) H(4) 108.1 no . . . C(1) C(2) H(3) 109.5 no . . . C(1) C(2) H(4) 107.1 no . . . H(3) C(2) H(4) 109.5 no . . . S(6) C(8) H(5) 120.8 no . . . C(7) C(8) H(5) 120.6 no . . . C(7) C(9) H(6) 117.8 no . . . C(10) C(9) H(6) 117.4 no . . . C(9) C(10) H(7) 115.4 no . . . C(12) C(10) H(7) 116.0 no . . . C(12) C(11) H(8) 118.9 no . . . C(13) C(11) H(8) 119.1 no . . . C(11) C(13) H(9) 121.2 no . . . C(15) C(13) H(9) 120.4 no . . . C(12) C(14) H(10) 120.5 no . . . C(16) C(14) H(10) 120.4 no . . . C(16) C(17) H(11) 111.5 no . . . C(16) C(17) H(12) 111.1 no . . . C(19) C(17) H(11) 111.2 no . . . C(19) C(17) H(12) 111.0 no . . . H(11) C(17) H(12) 109.5 no . . . C(18) C(20) H(13) 120.9 no . . . C(22) C(20) H(13) 121.4 no . . . C(19) C(21) H(14) 119.9 no . . . C(23) C(21) H(14) 119.9 no . . . C(20) C(22) H(15) 119.4 no . . . C(23) C(22) H(15) 119.3 no . . . C(21) C(23) H(16) 120.1 no . . . C(22) C(23) H(16) 119.3 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) S(1) C(3) S(3) -172.1(3) ? . . . . C(1) S(1) C(3) C(4) 5.8(6) ? . . . . C(3) S(1) C(1) C(2) 28.8(5) ? . . . . C(2) S(2) C(4) S(4) 148.0(3) ? . . . . C(2) S(2) C(4) C(3) -27.8(5) ? . . . . C(4) S(2) C(2) C(1) 61.9(5) ? . . . . C(3) S(3) C(5) S(4) -3.4(3) ? . . . . C(3) S(3) C(5) C(6) 177.7(4) ? . . . . C(5) S(3) C(3) S(1) 180.0(2) ? . . . . C(5) S(3) C(3) C(4) 1.8(4) ? . . . . C(4) S(4) C(5) S(3) 3.6(3) ? . . . . C(4) S(4) C(5) C(6) -177.5(4) ? . . . . C(5) S(4) C(4) S(2) -178.7(3) ? . . . . C(5) S(4) C(4) C(3) -2.5(4) ? . . . . C(6) S(5) C(7) C(8) 0.7(4) ? . . . . C(6) S(5) C(7) C(9) 179.1(4) ? . . . . C(7) S(5) C(6) S(6) -1.6(3) ? . . . . C(7) S(5) C(6) C(5) 177.2(4) ? . . . . C(6) S(6) C(8) C(7) -1.4(5) ? . . . . C(8) S(6) C(6) S(5) 1.8(3) ? . . . . C(8) S(6) C(6) C(5) -177.0(4) ? . . . . S(1) C(1) C(2) S(2) -66.9(6) ? . . . . S(1) C(3) C(4) S(2) -1.6(8) ? . . . . S(1) C(3) C(4) S(4) -177.4(3) ? . . . . S(3) C(3) C(4) S(2) 176.3(3) ? . . . . S(3) C(3) C(4) S(4) 0.5(6) ? . . . . S(3) C(5) C(6) S(5) 0.3(6) ? . . . . S(3) C(5) C(6) S(6) 179.0(2) ? . . . . S(4) C(5) C(6) S(5) -178.4(2) ? . . . . S(4) C(5) C(6) S(6) 0.3(6) ? . . . . S(5) C(7) C(8) S(6) 0.5(6) ? . . . . S(5) C(7) C(9) C(10) -10.6(7) ? . . . . C(8) C(7) C(9) C(10) 167.6(5) ? . . . . C(9) C(7) C(8) S(6) -177.8(4) ? . . . . C(7) C(9) C(10) C(12) -176.6(5) ? . . . . C(9) C(10) C(12) C(11) 169.7(5) ? . . . . C(9) C(10) C(12) C(14) -8.2(9) ? . . . . C(12) C(11) C(13) C(15) -0.5(8) ? . . . . C(13) C(11) C(12) C(10) -176.5(5) ? . . . . C(13) C(11) C(12) C(14) 1.5(8) ? . . . . C(10) C(12) C(14) C(16) 176.4(5) ? . . . . C(11) C(12) C(14) C(16) -1.5(7) ? . . . . C(11) C(13) C(15) C(16) -0.4(8) ? . . . . C(11) C(13) C(15) C(18) 179.8(5) ? . . . . C(12) C(14) C(16) C(15) 0.7(7) ? . . . . C(12) C(14) C(16) C(17) -179.5(5) ? . . . . C(13) C(15) C(16) C(14) 0.3(7) ? . . . . C(13) C(15) C(16) C(17) -179.6(5) ? . . . . C(13) C(15) C(18) C(19) 178.3(5) ? . . . . C(13) C(15) C(18) C(20) -1.0(10) ? . . . . C(16) C(15) C(18) C(19) -1.6(6) ? . . . . C(16) C(15) C(18) C(20) 179.2(5) ? . . . . C(18) C(15) C(16) C(14) -179.8(4) ? . . . . C(18) C(15) C(16) C(17) 0.3(6) ? . . . . C(14) C(16) C(17) C(19) -178.9(5) ? . . . . C(15) C(16) C(17) C(19) 0.9(5) ? . . . . C(16) C(17) C(19) C(18) -1.9(5) ? . . . . C(16) C(17) C(19) C(21) 178.4(5) ? . . . . C(15) C(18) C(19) C(17) 2.2(6) ? . . . . C(15) C(18) C(19) C(21) -178.1(5) ? . . . . C(15) C(18) C(20) C(22) 178.2(5) ? . . . . C(19) C(18) C(20) C(22) -1.0(8) ? . . . . C(20) C(18) C(19) C(17) -178.4(5) ? . . . . C(20) C(18) C(19) C(21) 1.3(8) ? . . . . C(17) C(19) C(21) C(23) 179.3(5) ? . . . . C(18) C(19) C(21) C(23) -0.3(7) ? . . . . C(18) C(20) C(22) C(23) -0.2(6) ? . . . . C(19) C(21) C(23) C(22) -0.9(9) ? . . . . C(20) C(22) C(23) C(21) 1.1(9) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(6) N(1) 3.294(7) ? . 1_455 N(1) S(6) 3.294(7) ? . 1_655 N(1) C(2) 3.337(10) ? . 3_656 N(1) C(8) 3.346(9) ? . 1_655 C(1) C(21) 3.522(9) ? . 1_354 C(2) N(1) 3.337(10) ? . 3_656 C(6) C(9) 3.570(7) ? . 1_455 C(8) N(1) 3.346(9) ? . 1_455 C(8) C(24) 3.581(10) ? . 1_455 C(9) C(6) 3.570(7) ? . 1_655 C(9) C(14) 3.534(7) ? . 1_455 C(10) C(14) 3.563(7) ? . 1_455 C(10) C(16) 3.543(7) ? . 1_455 C(12) C(17) 3.598(7) ? . 1_455 C(14) C(9) 3.534(7) ? . 1_655 C(14) C(10) 3.563(7) ? . 1_655 C(15) C(21) 3.516(8) ? . 1_455 C(16) C(10) 3.543(7) ? . 1_655 C(17) C(12) 3.598(7) ? . 1_655 C(18) C(23) 3.548(8) ? . 1_455 C(21) C(1) 3.522(9) ? . 1_756 C(21) C(15) 3.516(8) ? . 1_655 C(23) C(18) 3.548(8) ? . 1_655 C(24) C(8) 3.581(10) ? . 1_655 Ag(1) H(6) 3.522 ? . . Ag(1) H(6) 3.522 ? . 3_857 Ag(1) H(10) 3.249 ? . . Ag(1) H(10) 3.249 ? . 3_857 S(1) H(1) 3.097 ? . 1_655 S(1) H(8) 3.159 ? . 4_444 S(1) H(9) 3.231 ? . 4_344 S(1) H(9) 3.246 ? . 4_444 S(1) H(13) 3.261 ? . 4_344 S(2) H(5) 3.532 ? . 3_656 S(3) H(1) 3.418 ? . 1_655 S(3) H(9) 3.281 ? . 4_444 S(3) H(13) 3.331 ? . 4_344 S(3) H(13) 3.472 ? . 4_444 S(3) H(15) 3.306 ? . 4_344 S(5) H(13) 3.553 ? . 4_444 S(6) H(6) 3.429 ? . 1_455 N(1) H(3) 2.455 ? . 3_656 N(1) H(4) 2.829 ? . 3_756 N(1) H(5) 3.329 ? . . N(1) H(5) 2.902 ? . 1_655 N(1) H(11) 3.235 ? . 3_857 C(1) H(14) 3.360 ? . 1_254 C(1) H(14) 3.518 ? . 1_354 C(1) H(16) 3.014 ? . 1_254 C(2) H(5) 3.572 ? . 3_656 C(2) H(11) 3.524 ? . 1_354 C(2) H(14) 3.549 ? . 1_254 C(2) H(14) 3.425 ? . 1_354 C(3) H(1) 3.291 ? . 1_655 C(3) H(13) 3.388 ? . 4_344 C(7) H(10) 3.303 ? . 1_455 C(8) H(6) 3.441 ? . 1_455 C(8) H(10) 3.542 ? . 1_455 C(9) H(10) 3.298 ? . 1_455 C(9) H(12) 3.414 ? . 1_455 C(10) H(12) 3.315 ? . 1_455 C(10) H(15) 3.303 ? . 4_444 C(11) H(15) 3.543 ? . 4_444 C(11) H(16) 3.559 ? . 4_444 C(12) H(12) 3.013 ? . 1_455 C(14) H(12) 2.860 ? . 1_455 C(15) H(8) 3.593 ? . 1_655 C(16) H(12) 3.462 ? . 1_455 C(16) H(14) 3.548 ? . 1_455 C(17) H(14) 3.578 ? . 1_455 C(18) H(16) 3.476 ? . 1_455 C(19) H(2) 3.088 ? . 1_756 C(20) H(9) 3.596 ? . 1_655 C(20) H(16) 3.513 ? . 1_455 C(21) H(2) 2.800 ? . 1_756 C(21) H(2) 3.453 ? . 1_856 C(21) H(4) 3.297 ? . 1_756 C(22) H(2) 3.589 ? . 1_756 C(22) H(7) 3.357 ? . 4_645 C(22) H(8) 3.376 ? . 4_645 C(23) H(1) 3.440 ? . 1_856 C(23) H(2) 3.092 ? . 1_756 C(23) H(2) 3.187 ? . 1_856 C(23) H(8) 3.371 ? . 4_645 C(24) H(3) 3.280 ? . 3_656 C(24) H(5) 3.410 ? . . C(24) H(5) 3.094 ? . 1_655 C(24) H(6) 3.271 ? . . C(24) H(11) 3.178 ? . 3_857 H(1) S(1) 3.097 ? . 1_455 H(1) S(3) 3.418 ? . 1_455 H(1) C(3) 3.291 ? . 1_455 H(1) C(23) 3.440 ? . 1_254 H(1) H(4) 3.421 ? . 1_455 H(1) H(9) 3.149 ? . 4_344 H(1) H(14) 3.098 ? . 1_254 H(1) H(16) 2.743 ? . 1_254 H(2) C(19) 3.088 ? . 1_354 H(2) C(21) 3.453 ? . 1_254 H(2) C(21) 2.800 ? . 1_354 H(2) C(22) 3.589 ? . 1_354 H(2) C(23) 3.187 ? . 1_254 H(2) C(23) 3.092 ? . 1_354 H(2) H(11) 3.458 ? . 1_354 H(2) H(14) 2.991 ? . 1_254 H(2) H(14) 3.001 ? . 1_354 H(2) H(16) 2.439 ? . 1_254 H(2) H(16) 3.461 ? . 1_354 H(3) N(1) 2.455 ? . 3_656 H(3) C(24) 3.280 ? . 3_656 H(3) H(4) 3.496 ? . 1_455 H(3) H(5) 3.273 ? . 3_656 H(3) H(11) 2.841 ? . 1_354 H(3) H(14) 2.878 ? . 1_254 H(3) H(14) 3.542 ? . 1_354 H(4) N(1) 2.829 ? . 3_756 H(4) C(21) 3.297 ? . 1_354 H(4) H(1) 3.421 ? . 1_655 H(4) H(3) 3.496 ? . 1_655 H(4) H(5) 3.392 ? . 3_656 H(4) H(11) 3.471 ? . 1_354 H(4) H(14) 2.783 ? . 1_354 H(5) S(2) 3.532 ? . 3_656 H(5) N(1) 2.902 ? . 1_455 H(5) N(1) 3.329 ? . . H(5) C(2) 3.572 ? . 3_656 H(5) C(24) 3.094 ? . 1_455 H(5) C(24) 3.410 ? . . H(5) H(3) 3.273 ? . 3_656 H(5) H(4) 3.392 ? . 3_656 H(6) Ag(1) 3.522 ? . . H(6) S(6) 3.429 ? . 1_655 H(6) C(8) 3.441 ? . 1_655 H(6) C(24) 3.271 ? . . H(6) H(10) 3.549 ? . 1_455 H(6) H(12) 3.175 ? . 1_455 H(7) C(22) 3.357 ? . 4_444 H(7) H(15) 2.573 ? . 4_444 H(8) S(1) 3.159 ? . 4_645 H(8) C(15) 3.593 ? . 1_455 H(8) C(22) 3.376 ? . 4_444 H(8) C(23) 3.371 ? . 4_444 H(8) H(15) 2.938 ? . 4_444 H(8) H(16) 2.945 ? . 4_444 H(9) S(1) 3.246 ? . 4_645 H(9) S(1) 3.231 ? . 4_745 H(9) S(3) 3.281 ? . 4_645 H(9) C(20) 3.596 ? . 1_455 H(9) H(1) 3.149 ? . 4_745 H(10) Ag(1) 3.249 ? . . H(10) C(7) 3.303 ? . 1_655 H(10) C(8) 3.542 ? . 1_655 H(10) C(9) 3.298 ? . 1_655 H(10) H(6) 3.549 ? . 1_655 H(10) H(12) 2.925 ? . 1_455 H(11) N(1) 3.235 ? . 3_857 H(11) C(2) 3.524 ? . 1_756 H(11) C(24) 3.178 ? . 3_857 H(11) H(2) 3.458 ? . 1_756 H(11) H(3) 2.841 ? . 1_756 H(11) H(4) 3.471 ? . 1_756 H(11) H(14) 3.046 ? . 1_455 H(12) C(9) 3.414 ? . 1_655 H(12) C(10) 3.315 ? . 1_655 H(12) C(12) 3.013 ? . 1_655 H(12) C(14) 2.860 ? . 1_655 H(12) C(16) 3.462 ? . 1_655 H(12) H(6) 3.175 ? . 1_655 H(12) H(10) 2.925 ? . 1_655 H(13) S(1) 3.261 ? . 4_745 H(13) S(3) 3.472 ? . 4_645 H(13) S(3) 3.331 ? . 4_745 H(13) S(5) 3.553 ? . 4_645 H(13) C(3) 3.388 ? . 4_745 H(14) C(1) 3.518 ? . 1_756 H(14) C(1) 3.360 ? . 1_856 H(14) C(2) 3.425 ? . 1_756 H(14) C(2) 3.549 ? . 1_856 H(14) C(16) 3.548 ? . 1_655 H(14) C(17) 3.578 ? . 1_655 H(14) H(1) 3.098 ? . 1_856 H(14) H(2) 3.001 ? . 1_756 H(14) H(2) 2.991 ? . 1_856 H(14) H(3) 3.542 ? . 1_756 H(14) H(3) 2.878 ? . 1_856 H(14) H(4) 2.783 ? . 1_756 H(14) H(11) 3.046 ? . 1_655 H(15) S(3) 3.306 ? . 4_745 H(15) C(10) 3.303 ? . 4_645 H(15) C(11) 3.543 ? . 4_645 H(15) H(7) 2.573 ? . 4_645 H(15) H(8) 2.938 ? . 4_645 H(16) C(1) 3.014 ? . 1_856 H(16) C(11) 3.559 ? . 4_645 H(16) C(18) 3.476 ? . 1_655 H(16) C(20) 3.513 ? . 1_655 H(16) H(1) 2.743 ? . 1_856 H(16) H(2) 3.461 ? . 1_756 H(16) H(2) 2.439 ? . 1_856 H(16) H(8) 2.945 ? . 4_645 _database_code_depnum_ccdc_archive 'CCDC 953472' ####################################################################### # # 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___(2b)2[Au(CN)2] #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H16 Au0.50 N S6 ' _chemical_formula_moiety 'C24 H16 Au0.50 N S6 ' _chemical_formula_weight 609.24 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 4.8963(16) _cell_length_b 29.144(10) _cell_length_c 16.156(6) _cell_angle_alpha 90.0000 _cell_angle_beta 90.918(4) _cell_angle_gamma 90.0000 _cell_volume 2305.0(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4263 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 30.9 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.755 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1210.00 _exptl_absorpt_coefficient_mu 3.785 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.494 _exptl_absorpt_correction_T_max 0.685 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 20926 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_theta_max 30.96 _diffrn_measured_fraction_theta_max 0.880 _diffrn_reflns_theta_full 30.96 _diffrn_measured_fraction_theta_full 0.880 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 1.5 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6435 _reflns_number_gt 2043 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0473 _refine_ls_wR_factor_ref 0.0482 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2612 _refine_ls_number_parameters 302 _refine_ls_goodness_of_fit_ref 1.184 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 6.9876 -4.6244 4.8065 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.93 _refine_diff_density_min -0.94 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Au Au -2.013 8.802 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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(1) Au 0.5000 0.0000 1.0000 0.08232(18) Uani 1.00 2 d S . . S(1) S -1.1323(4) 0.06577(7) 0.37657(13) 0.0567(5) Uani 1.00 1 d . . . S(2) S -0.8600(5) 0.17620(7) 0.38522(15) 0.0660(6) Uani 1.00 1 d . . . S(3) S -0.7547(3) 0.04736(6) 0.51762(12) 0.0483(5) Uani 1.00 1 d . . . S(4) S -0.5257(4) 0.14023(6) 0.52154(12) 0.0513(5) Uani 1.00 1 d . . . S(5) S -0.3652(4) 0.02115(7) 0.67762(12) 0.0520(5) Uani 1.00 1 d . . . S(6) S -0.1448(4) 0.11446(6) 0.67621(12) 0.0501(5) Uani 1.00 1 d . . . N(1) N 0.518(2) -0.0505(2) 0.8311(6) 0.095(3) Uani 1.00 1 d . . . C(1) C -1.052(2) 0.1030(3) 0.2897(5) 0.074(3) Uani 1.00 1 d . . . C(2) C -1.0906(18) 0.1527(2) 0.3100(5) 0.067(2) Uani 1.00 1 d . . . C(3) C -0.8897(13) 0.0871(2) 0.4466(4) 0.043(2) Uani 1.00 1 d . . . C(4) C -0.7824(14) 0.1293(2) 0.4483(4) 0.048(2) Uani 1.00 1 d . . . C(5) C -0.5314(14) 0.0854(2) 0.5669(4) 0.0415(19) Uani 1.00 1 d . . . C(6) C -0.3706(14) 0.0748(2) 0.6314(4) 0.044(2) Uani 1.00 1 d . . . C(7) C -0.1096(15) 0.0342(2) 0.7477(4) 0.054(2) Uani 1.00 1 d . . . C(8) C -0.0045(14) 0.0769(2) 0.7503(4) 0.045(2) Uani 1.00 1 d . . . C(9) C 0.2009(14) 0.0928(2) 0.8072(4) 0.048(2) Uani 1.00 1 d . . . C(10) C 0.2718(15) 0.1368(2) 0.8162(4) 0.048(2) Uani 1.00 1 d . . . C(11) C 0.4676(14) 0.1567(2) 0.8739(4) 0.045(2) Uani 1.00 1 d . . . C(12) C 0.4754(16) 0.2041(2) 0.8830(4) 0.054(2) Uani 1.00 1 d . . . C(13) C 0.6420(14) 0.1305(2) 0.9236(4) 0.048(2) Uani 1.00 1 d . . . C(14) C 0.6444(16) 0.2267(2) 0.9398(5) 0.058(2) Uani 1.00 1 d . . . C(15) C 0.8153(14) 0.1522(2) 0.9809(4) 0.049(2) Uani 1.00 1 d . . . C(16) C 0.8121(15) 0.1999(2) 0.9898(4) 0.049(2) Uani 1.00 1 d . . . C(17) C 1.0148(15) 0.1312(2) 1.0399(4) 0.052(2) Uani 1.00 1 d . . . C(18) C 1.1397(15) 0.1722(2) 1.0839(4) 0.045(2) Uani 1.00 1 d . . . C(19) C 1.0119(15) 0.2127(2) 1.0539(4) 0.053(2) Uani 1.00 1 d . . . C(20) C 1.3411(16) 0.1754(3) 1.1425(5) 0.058(2) Uani 1.00 1 d . . . C(21) C 1.0854(17) 0.2556(2) 1.0856(4) 0.057(2) Uani 1.00 1 d . . . C(22) C 1.4142(17) 0.2173(3) 1.1742(5) 0.064(2) Uani 1.00 1 d . . . C(23) C 1.2900(17) 0.2567(3) 1.1471(5) 0.064(2) Uani 1.00 1 d . . . C(24) C 0.504(2) -0.0321(3) 0.8943(6) 0.081(3) Uani 1.00 1 d . . . H(1) H -0.8655 0.0986 0.2759 0.089 Uiso 1.00 1 c R . . H(2) H -1.1650 0.0949 0.2437 0.089 Uiso 1.00 1 c R . . H(3) H -1.2704 0.1559 0.3305 0.081 Uiso 1.00 1 c R . . H(4) H -1.0739 0.1699 0.2604 0.081 Uiso 1.00 1 c R . . H(5) H -0.0422 0.0114 0.7847 0.064 Uiso 1.00 1 c R . . H(6) H 0.2947 0.0708 0.8403 0.057 Uiso 1.00 1 c R . . H(7) H 0.1807 0.1576 0.7799 0.058 Uiso 1.00 1 c R . . H(8) H 0.3573 0.2221 0.8488 0.064 Uiso 1.00 1 c R . . H(9) H 0.6435 0.0980 0.9187 0.057 Uiso 1.00 1 c R . . H(10) H 0.6450 0.2592 0.9442 0.069 Uiso 1.00 1 c R . . H(11) H 0.9266 0.1116 1.0783 0.062 Uiso 1.00 1 c R . . H(12) H 1.1495 0.1143 1.0113 0.062 Uiso 1.00 1 c R . . H(13) H 1.4310 0.1484 1.1615 0.070 Uiso 1.00 1 c R . . H(14) H 0.9993 0.2828 1.0660 0.068 Uiso 1.00 1 c R . . H(15) H 1.5537 0.2191 1.2156 0.077 Uiso 1.00 1 c R . . H(16) H 1.3431 0.2853 1.1707 0.077 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.1179(5) 0.0578(2) 0.0708(3) -0.0120(3) -0.0121(3) 0.0083(3) S(1) 0.0528(12) 0.0537(11) 0.0631(12) -0.0049(9) -0.0162(10) -0.0072(9) S(2) 0.0784(15) 0.0497(11) 0.0694(14) 0.0001(10) -0.0187(12) 0.0086(10) S(3) 0.0476(11) 0.0410(9) 0.0560(11) -0.0076(8) -0.0103(9) -0.0014(8) S(4) 0.0553(12) 0.0381(8) 0.0601(13) -0.0067(8) -0.0131(10) -0.0018(7) S(5) 0.0553(12) 0.0410(9) 0.0592(11) -0.0066(8) -0.0123(9) -0.0013(8) S(6) 0.0527(12) 0.0454(10) 0.0517(11) -0.0067(8) -0.0080(9) -0.0043(8) N(1) 0.123(7) 0.065(5) 0.098(7) -0.020(5) -0.009(5) 0.010(5) C(1) 0.085(6) 0.092(6) 0.046(4) -0.002(5) -0.022(4) 0.005(4) C(2) 0.070(5) 0.069(5) 0.062(5) 0.003(4) -0.013(4) 0.011(4) C(3) 0.035(3) 0.040(3) 0.054(4) 0.003(3) -0.007(3) -0.012(3) C(4) 0.041(4) 0.050(4) 0.052(4) 0.001(3) -0.004(3) -0.007(3) C(5) 0.045(4) 0.038(3) 0.041(3) 0.002(3) -0.002(3) -0.002(2) C(6) 0.046(4) 0.039(3) 0.047(4) -0.004(3) 0.007(3) -0.004(3) C(7) 0.062(5) 0.050(4) 0.049(4) 0.005(3) -0.011(3) -0.000(3) C(8) 0.044(4) 0.043(4) 0.048(4) -0.001(3) -0.005(3) -0.001(3) C(9) 0.048(4) 0.049(4) 0.046(4) 0.003(3) -0.003(3) -0.005(3) C(10) 0.046(4) 0.050(4) 0.050(4) -0.004(3) -0.000(3) -0.006(3) C(11) 0.043(4) 0.046(4) 0.045(4) -0.012(3) -0.001(3) -0.006(3) C(12) 0.060(5) 0.050(4) 0.052(4) -0.001(3) -0.011(3) 0.004(3) C(13) 0.047(4) 0.051(4) 0.045(4) -0.005(3) 0.001(3) -0.006(3) C(14) 0.060(5) 0.050(4) 0.062(4) 0.001(3) -0.014(4) -0.000(3) C(15) 0.038(4) 0.052(4) 0.056(4) 0.000(3) 0.000(3) 0.000(3) C(16) 0.049(4) 0.050(4) 0.047(4) -0.008(3) 0.004(3) 0.001(3) C(17) 0.056(5) 0.050(4) 0.049(4) -0.005(3) -0.000(3) 0.001(3) C(18) 0.048(4) 0.046(4) 0.041(4) -0.004(3) -0.004(3) 0.005(3) C(19) 0.044(4) 0.071(5) 0.044(4) -0.015(3) -0.004(3) 0.005(3) C(20) 0.052(4) 0.067(5) 0.055(4) -0.002(4) -0.008(3) 0.012(4) C(21) 0.068(5) 0.048(4) 0.055(4) -0.002(3) -0.006(4) 0.005(3) C(22) 0.066(5) 0.068(5) 0.058(5) -0.009(4) -0.024(4) 0.013(4) C(23) 0.069(5) 0.076(5) 0.049(4) -0.019(4) -0.003(4) -0.013(4) C(24) 0.104(8) 0.067(6) 0.071(6) -0.022(5) -0.015(5) -0.005(5) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Au(1) C(24) 1.947(10) yes . . Au(1) C(24) 1.947(10) yes . 3_657 S(1) C(1) 1.822(9) yes . . S(1) C(3) 1.742(7) yes . . S(2) C(2) 1.783(9) yes . . S(2) C(4) 1.743(7) yes . . S(3) C(3) 1.753(7) yes . . S(3) C(5) 1.740(6) yes . . S(4) C(4) 1.742(7) yes . . S(4) C(5) 1.759(6) yes . . S(5) C(6) 1.732(6) yes . . S(5) C(7) 1.717(7) yes . . S(6) C(6) 1.749(7) yes . . S(6) C(8) 1.755(7) yes . . N(1) C(24) 1.156(14) yes . . C(1) C(2) 1.497(12) yes . . C(3) C(4) 1.337(9) yes . . C(5) C(6) 1.332(9) yes . . C(7) C(8) 1.346(10) yes . . C(8) C(9) 1.428(10) yes . . C(9) C(10) 1.334(10) yes . . C(10) C(11) 1.448(10) yes . . C(11) C(12) 1.390(10) yes . . C(11) C(13) 1.392(10) yes . . C(12) C(14) 1.392(11) yes . . C(13) C(15) 1.397(10) yes . . C(14) C(16) 1.384(10) yes . . C(15) C(16) 1.399(10) yes . . C(15) C(17) 1.486(10) yes . . C(16) C(19) 1.462(10) yes . . C(17) C(18) 1.516(10) yes . . C(18) C(19) 1.417(10) yes . . C(18) C(20) 1.359(10) yes . . C(19) C(21) 1.395(11) yes . . C(20) C(22) 1.369(12) yes . . C(21) C(23) 1.401(11) yes . . C(22) C(23) 1.368(12) yes . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(2) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(7) H(5) 0.950 no . . C(9) H(6) 0.950 no . . C(10) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(17) H(11) 0.950 no . . C(17) H(12) 0.950 no . . C(20) H(13) 0.950 no . . C(21) H(14) 0.950 no . . C(22) H(15) 0.950 no . . C(23) H(16) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(24) Au(1) C(24) 180.0(440) yes . . 3_657 C(1) S(1) C(3) 97.6(3) yes . . . C(2) S(2) C(4) 103.1(3) yes . . . C(3) S(3) C(5) 96.1(3) yes . . . C(4) S(4) C(5) 95.8(3) yes . . . C(6) S(5) C(7) 95.2(3) yes . . . C(6) S(6) C(8) 96.2(3) yes . . . S(1) C(1) C(2) 112.1(6) yes . . . S(2) C(2) C(1) 116.1(6) yes . . . S(1) C(3) S(3) 115.8(3) yes . . . S(1) C(3) C(4) 127.3(5) yes . . . S(3) C(3) C(4) 116.8(5) yes . . . S(2) C(4) S(4) 113.7(4) yes . . . S(2) C(4) C(3) 128.8(5) yes . . . S(4) C(4) C(3) 117.5(5) yes . . . S(3) C(5) S(4) 113.7(3) yes . . . S(3) C(5) C(6) 124.7(5) yes . . . S(4) C(5) C(6) 121.5(5) yes . . . S(5) C(6) S(6) 114.4(3) yes . . . S(5) C(6) C(5) 123.4(5) yes . . . S(6) C(6) C(5) 122.2(5) yes . . . S(5) C(7) C(8) 120.0(5) yes . . . S(6) C(8) C(7) 114.2(5) yes . . . S(6) C(8) C(9) 119.9(5) yes . . . C(7) C(8) C(9) 125.9(6) yes . . . C(8) C(9) C(10) 124.2(6) yes . . . C(9) C(10) C(11) 128.7(6) yes . . . C(10) C(11) C(12) 119.0(6) yes . . . C(10) C(11) C(13) 123.0(6) yes . . . C(12) C(11) C(13) 118.0(6) yes . . . C(11) C(12) C(14) 123.7(7) yes . . . C(11) C(13) C(15) 119.6(6) yes . . . C(12) C(14) C(16) 117.3(7) yes . . . C(13) C(15) C(16) 120.7(6) yes . . . C(13) C(15) C(17) 128.7(6) yes . . . C(16) C(15) C(17) 110.6(6) yes . . . C(14) C(16) C(15) 120.6(6) yes . . . C(14) C(16) C(19) 130.8(7) yes . . . C(15) C(16) C(19) 108.5(6) yes . . . C(15) C(17) C(18) 103.4(5) yes . . . C(17) C(18) C(19) 108.9(6) yes . . . C(17) C(18) C(20) 131.5(6) yes . . . C(19) C(18) C(20) 119.5(6) yes . . . C(16) C(19) C(18) 108.5(6) yes . . . C(16) C(19) C(21) 130.8(7) yes . . . C(18) C(19) C(21) 120.7(6) yes . . . C(18) C(20) C(22) 120.2(7) yes . . . C(19) C(21) C(23) 117.3(7) yes . . . C(20) C(22) C(23) 121.2(7) yes . . . C(21) C(23) C(22) 121.1(7) yes . . . Au(1) C(24) N(1) 177.1(9) yes . . . S(1) C(1) H(1) 108.8 no . . . S(1) C(1) H(2) 108.9 no . . . C(2) C(1) H(1) 108.0 no . . . C(2) C(1) H(2) 109.6 no . . . H(1) C(1) H(2) 109.5 no . . . S(2) C(2) H(3) 107.7 no . . . S(2) C(2) H(4) 108.0 no . . . C(1) C(2) H(3) 107.2 no . . . C(1) C(2) H(4) 108.3 no . . . H(3) C(2) H(4) 109.5 no . . . S(5) C(7) H(5) 120.2 no . . . C(8) C(7) H(5) 119.9 no . . . C(8) C(9) H(6) 118.1 no . . . C(10) C(9) H(6) 117.7 no . . . C(9) C(10) H(7) 115.3 no . . . C(11) C(10) H(7) 116.1 no . . . C(11) C(12) H(8) 118.0 no . . . C(14) C(12) H(8) 118.2 no . . . C(11) C(13) H(9) 120.3 no . . . C(15) C(13) H(9) 120.0 no . . . C(12) C(14) H(10) 121.5 no . . . C(16) C(14) H(10) 121.2 no . . . C(15) C(17) H(11) 111.4 no . . . C(15) C(17) H(12) 110.8 no . . . C(18) C(17) H(11) 110.6 no . . . C(18) C(17) H(12) 111.1 no . . . H(11) C(17) H(12) 109.5 no . . . C(18) C(20) H(13) 119.7 no . . . C(22) C(20) H(13) 120.1 no . . . C(19) C(21) H(14) 121.0 no . . . C(23) C(21) H(14) 121.7 no . . . C(20) C(22) H(15) 119.5 no . . . C(23) C(22) H(15) 119.3 no . . . C(21) C(23) H(16) 119.5 no . . . C(22) C(23) H(16) 119.4 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) S(1) C(3) S(3) -147.9(4) ? . . . . C(1) S(1) C(3) C(4) 27.1(7) ? . . . . C(3) S(1) C(1) C(2) -60.7(7) ? . . . . C(2) S(2) C(4) S(4) 172.7(4) ? . . . . C(2) S(2) C(4) C(3) -6.2(8) ? . . . . C(4) S(2) C(2) C(1) -30.1(7) ? . . . . C(3) S(3) C(5) S(4) -4.2(4) ? . . . . C(3) S(3) C(5) C(6) 177.7(6) ? . . . . C(5) S(3) C(3) S(1) 178.7(4) ? . . . . C(5) S(3) C(3) C(4) 3.2(6) ? . . . . C(4) S(4) C(5) S(3) 3.8(4) ? . . . . C(4) S(4) C(5) C(6) -178.1(6) ? . . . . C(5) S(4) C(4) S(2) 179.2(4) ? . . . . C(5) S(4) C(4) C(3) -1.8(6) ? . . . . C(6) S(5) C(7) C(8) 2.5(7) ? . . . . C(7) S(5) C(6) S(6) -2.5(4) ? . . . . C(7) S(5) C(6) C(5) 177.4(6) ? . . . . C(6) S(6) C(8) C(7) -0.2(5) ? . . . . C(6) S(6) C(8) C(9) -179.5(6) ? . . . . C(8) S(6) C(6) S(5) 1.8(4) ? . . . . C(8) S(6) C(6) C(5) -178.0(6) ? . . . . S(1) C(1) C(2) S(2) 67.5(8) ? . . . . S(1) C(3) C(4) S(2) 3.0(11) ? . . . . S(1) C(3) C(4) S(4) -175.9(4) ? . . . . S(3) C(3) C(4) S(2) 178.0(4) ? . . . . S(3) C(3) C(4) S(4) -0.9(8) ? . . . . S(3) C(5) C(6) S(5) -1.4(9) ? . . . . S(3) C(5) C(6) S(6) 178.4(4) ? . . . . S(4) C(5) C(6) S(5) -179.3(4) ? . . . . S(4) C(5) C(6) S(6) 0.5(9) ? . . . . S(5) C(7) C(8) S(6) -1.6(8) ? . . . . S(5) C(7) C(8) C(9) 177.6(6) ? . . . . S(6) C(8) C(9) C(10) 9.6(10) ? . . . . C(7) C(8) C(9) C(10) -169.6(7) ? . . . . C(8) C(9) C(10) C(11) 177.2(7) ? . . . . C(9) C(10) C(11) C(12) -168.6(7) ? . . . . C(9) C(10) C(11) C(13) 8.5(12) ? . . . . C(10) C(11) C(12) C(14) 176.3(7) ? . . . . C(10) C(11) C(13) C(15) -176.6(6) ? . . . . C(12) C(11) C(13) C(15) 0.6(10) ? . . . . C(13) C(11) C(12) C(14) -1.0(11) ? . . . . C(11) C(12) C(14) C(16) -0.2(8) ? . . . . C(11) C(13) C(15) C(16) 1.1(11) ? . . . . C(11) C(13) C(15) C(17) 179.6(7) ? . . . . C(12) C(14) C(16) C(15) 1.9(11) ? . . . . C(12) C(14) C(16) C(19) 179.3(7) ? . . . . C(13) C(15) C(16) C(14) -2.4(11) ? . . . . C(13) C(15) C(16) C(19) 179.7(6) ? . . . . C(13) C(15) C(17) C(18) 179.5(7) ? . . . . C(16) C(15) C(17) C(18) -1.8(8) ? . . . . C(17) C(15) C(16) C(14) 178.8(7) ? . . . . C(17) C(15) C(16) C(19) 0.9(8) ? . . . . C(14) C(16) C(19) C(18) -177.1(8) ? . . . . C(14) C(16) C(19) C(21) 2.5(14) ? . . . . C(15) C(16) C(19) C(18) 0.5(8) ? . . . . C(15) C(16) C(19) C(21) -179.9(6) ? . . . . C(15) C(17) C(18) C(19) 2.1(7) ? . . . . C(15) C(17) C(18) C(20) -177.3(8) ? . . . . C(17) C(18) C(19) C(16) -1.7(8) ? . . . . C(17) C(18) C(19) C(21) 178.7(6) ? . . . . C(17) C(18) C(20) C(22) -178.6(7) ? . . . . C(19) C(18) C(20) C(22) 2.0(11) ? . . . . C(20) C(18) C(19) C(16) 177.8(7) ? . . . . C(20) C(18) C(19) C(21) -1.8(11) ? . . . . C(16) C(19) C(21) C(23) -179.1(7) ? . . . . C(18) C(19) C(21) C(23) 0.4(10) ? . . . . C(18) C(20) C(22) C(23) -0.9(12) ? . . . . C(19) C(21) C(23) C(22) 0.8(12) ? . . . . C(20) C(22) C(23) C(21) -0.6(12) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(1) S(3) 3.759(2) ? . 3_356 S(1) S(4) 3.748(2) ? . 1_455 S(1) S(5) 3.629(2) ? . 3_356 S(1) S(5) 3.631(2) ? . 3_456 S(1) C(5) 3.713(7) ? . 1_455 S(1) C(7) 3.741(7) ? . 3_456 S(3) S(1) 3.759(2) ? . 3_356 S(3) S(3) 3.697(2) ? . 3_356 S(3) S(3) 3.770(2) ? . 3_456 S(3) S(5) 3.787(2) ? . 3_456 S(3) S(6) 3.768(2) ? . 1_455 S(3) C(6) 3.645(7) ? . 1_455 S(4) S(1) 3.748(2) ? . 1_655 S(4) C(3) 3.699(7) ? . 1_655 S(4) C(21) 3.738(8) ? . 4_354 S(4) C(23) 3.742(8) ? . 4_354 S(5) S(1) 3.629(2) ? . 3_356 S(5) S(1) 3.631(2) ? . 3_456 S(5) S(3) 3.787(2) ? . 3_456 S(5) N(1) 3.299(9) ? . 1_455 S(5) C(8) 3.732(7) ? . 1_455 S(5) C(9) 3.660(7) ? . 1_455 S(6) S(3) 3.768(2) ? . 1_655 S(6) C(5) 3.610(7) ? . 1_655 S(6) C(10) 3.729(7) ? . 1_455 N(1) S(5) 3.299(9) ? . 1_655 N(1) C(1) 3.348(13) ? . 3_456 N(1) C(1) 3.626(13) ? . 3_556 N(1) C(7) 3.364(12) ? . 1_655 N(1) C(20) 3.729(12) ? . 3_757 C(1) N(1) 3.348(13) ? . 3_456 C(1) N(1) 3.626(13) ? . 3_556 C(1) C(20) 3.736(12) ? . 1_354 C(2) C(20) 3.523(12) ? . 1_354 C(2) C(22) 3.752(12) ? . 1_254 C(3) S(4) 3.699(7) ? . 1_455 C(3) C(5) 3.721(9) ? . 1_455 C(5) S(1) 3.713(7) ? . 1_655 C(5) S(6) 3.610(7) ? . 1_455 C(5) C(3) 3.721(9) ? . 1_655 C(5) C(8) 3.799(10) ? . 1_455 C(6) S(3) 3.645(7) ? . 1_655 C(6) C(8) 3.677(10) ? . 1_455 C(6) C(9) 3.597(10) ? . 1_455 C(7) S(1) 3.741(7) ? . 3_456 C(7) N(1) 3.364(12) ? . 1_455 C(7) C(24) 3.614(13) ? . 1_455 C(8) S(5) 3.732(7) ? . 1_655 C(8) C(5) 3.799(10) ? . 1_655 C(8) C(6) 3.677(10) ? . 1_655 C(8) C(13) 3.665(10) ? . 1_455 C(9) S(5) 3.660(7) ? . 1_655 C(9) C(6) 3.597(10) ? . 1_655 C(9) C(13) 3.521(10) ? . 1_455 C(10) S(6) 3.729(7) ? . 1_655 C(10) C(13) 3.567(10) ? . 1_455 C(10) C(15) 3.531(10) ? . 1_455 C(11) C(15) 3.658(10) ? . 1_455 C(11) C(17) 3.586(10) ? . 1_455 C(12) C(16) 3.704(11) ? . 1_455 C(12) C(18) 3.778(10) ? . 1_455 C(12) C(19) 3.611(10) ? . 1_455 C(13) C(8) 3.665(10) ? . 1_655 C(13) C(9) 3.521(10) ? . 1_655 C(13) C(10) 3.567(10) ? . 1_655 C(13) C(17) 3.626(10) ? . 1_455 C(14) C(18) 3.773(10) ? . 1_455 C(14) C(19) 3.652(11) ? . 1_455 C(14) C(21) 3.735(11) ? . 1_455 C(15) C(10) 3.531(10) ? . 1_655 C(15) C(11) 3.658(10) ? . 1_655 C(15) C(18) 3.773(10) ? . 1_455 C(15) C(20) 3.586(11) ? . 1_455 C(16) C(12) 3.704(11) ? . 1_655 C(16) C(18) 3.737(10) ? . 1_455 C(16) C(20) 3.478(11) ? . 1_455 C(16) C(22) 3.621(11) ? . 1_455 C(17) C(11) 3.586(10) ? . 1_655 C(17) C(13) 3.626(10) ? . 1_655 C(18) C(12) 3.778(10) ? . 1_655 C(18) C(14) 3.773(10) ? . 1_655 C(18) C(15) 3.773(10) ? . 1_655 C(18) C(16) 3.737(10) ? . 1_655 C(19) C(12) 3.611(10) ? . 1_655 C(19) C(14) 3.652(11) ? . 1_655 C(19) C(20) 3.764(11) ? . 1_455 C(19) C(22) 3.541(11) ? . 1_455 C(20) N(1) 3.729(12) ? . 3_757 C(20) C(1) 3.736(12) ? . 1_756 C(20) C(2) 3.523(12) ? . 1_756 C(20) C(15) 3.586(11) ? . 1_655 C(20) C(16) 3.478(11) ? . 1_655 C(20) C(19) 3.764(11) ? . 1_655 C(21) S(4) 3.738(8) ? . 4_755 C(21) C(14) 3.735(11) ? . 1_655 C(21) C(22) 3.774(11) ? . 1_455 C(22) C(2) 3.752(12) ? . 1_856 C(22) C(16) 3.621(11) ? . 1_655 C(22) C(19) 3.541(11) ? . 1_655 C(22) C(21) 3.774(11) ? . 1_655 C(23) S(4) 3.742(8) ? . 4_755 C(24) C(7) 3.614(13) ? . 1_655 Au(1) H(6) 3.441 ? . . Au(1) H(6) 3.441 ? . 3_657 Au(1) H(9) 3.226 ? . . Au(1) H(9) 3.226 ? . 3_657 Au(1) H(12) 3.752 ? . 1_455 Au(1) H(12) 3.752 ? . 3_757 S(1) H(5) 3.556 ? . 3_456 S(2) H(3) 3.090 ? . 1_655 S(2) H(8) 3.208 ? . 4_454 S(2) H(10) 3.224 ? . 4_354 S(2) H(10) 3.238 ? . 4_454 S(2) H(14) 3.239 ? . 4_354 S(2) H(15) 3.655 ? . 1_354 S(4) H(3) 3.380 ? . 1_655 S(4) H(10) 3.298 ? . 4_454 S(4) H(14) 3.317 ? . 4_354 S(4) H(14) 3.477 ? . 4_454 S(4) H(16) 3.313 ? . 4_354 S(5) H(1) 3.740 ? . 3_456 S(5) H(5) 3.775 ? . 1_455 S(5) H(6) 3.452 ? . 1_455 S(6) H(14) 3.560 ? . 4_454 S(6) H(16) 3.775 ? . 4_454 N(1) H(1) 2.819 ? . 3_556 N(1) H(2) 2.460 ? . 3_456 N(1) H(2) 3.648 ? . 3_556 N(1) H(5) 3.356 ? . . N(1) H(5) 2.917 ? . 1_655 N(1) H(6) 3.703 ? . . N(1) H(11) 3.186 ? . 3_657 N(1) H(11) 3.549 ? . 3_757 N(1) H(12) 3.530 ? . 3_757 N(1) H(13) 2.867 ? . 3_757 C(1) H(5) 3.575 ? . 3_456 C(1) H(11) 3.426 ? . 1_354 C(1) H(13) 3.507 ? . 1_254 C(1) H(13) 3.433 ? . 1_354 C(2) H(10) 3.614 ? . 4_354 C(2) H(13) 3.328 ? . 1_254 C(2) H(13) 3.534 ? . 1_354 C(2) H(15) 3.004 ? . 1_254 C(4) H(3) 3.266 ? . 1_655 C(4) H(14) 3.373 ? . 4_354 C(6) H(6) 3.778 ? . 1_455 C(7) H(6) 3.468 ? . 1_455 C(7) H(9) 3.558 ? . 1_455 C(8) H(6) 3.753 ? . 1_455 C(8) H(9) 3.302 ? . 1_455 C(9) H(9) 3.298 ? . 1_455 C(9) H(12) 3.370 ? . 1_455 C(10) H(9) 3.694 ? . 1_455 C(10) H(12) 3.283 ? . 1_455 C(10) H(16) 3.291 ? . 4_454 C(11) H(12) 2.999 ? . 1_455 C(11) H(16) 3.733 ? . 4_454 C(12) H(12) 3.716 ? . 1_455 C(12) H(15) 3.535 ? . 4_454 C(12) H(16) 3.494 ? . 4_454 C(13) H(7) 3.628 ? . 1_655 C(13) H(12) 2.855 ? . 1_455 C(15) H(7) 3.735 ? . 1_655 C(15) H(12) 3.485 ? . 1_455 C(15) H(13) 3.499 ? . 1_455 C(16) H(8) 3.595 ? . 1_655 C(16) H(13) 3.687 ? . 1_455 C(17) H(2) 3.581 ? . 1_756 C(17) H(4) 3.768 ? . 1_756 C(17) H(9) 3.800 ? . 1_655 C(17) H(13) 3.530 ? . 1_455 C(18) H(1) 3.772 ? . 1_756 C(18) H(2) 3.754 ? . 1_756 C(18) H(4) 3.053 ? . 1_756 C(18) H(13) 3.772 ? . 1_455 C(19) H(4) 3.593 ? . 1_756 C(19) H(8) 3.755 ? . 1_655 C(19) H(15) 3.475 ? . 1_455 C(20) H(1) 3.279 ? . 1_756 C(20) H(2) 3.729 ? . 1_856 C(20) H(3) 3.602 ? . 1_856 C(20) H(4) 2.812 ? . 1_756 C(20) H(4) 3.418 ? . 1_856 C(20) H(11) 3.584 ? . 1_655 C(21) H(10) 3.597 ? . 1_655 C(21) H(15) 3.535 ? . 1_455 C(22) H(3) 3.441 ? . 1_856 C(22) H(4) 3.110 ? . 1_756 C(22) H(4) 3.166 ? . 1_856 C(22) H(8) 3.344 ? . 4_655 C(23) H(4) 3.611 ? . 1_756 C(23) H(7) 3.340 ? . 4_655 C(23) H(8) 3.326 ? . 4_655 C(23) H(10) 3.736 ? . 1_655 C(24) H(2) 3.311 ? . 3_456 C(24) H(5) 3.425 ? . . C(24) H(5) 3.130 ? . 1_655 C(24) H(6) 3.281 ? . . C(24) H(9) 3.663 ? . 3_657 C(24) H(11) 3.170 ? . 3_657 C(24) H(11) 3.648 ? . 3_757 C(24) H(12) 3.296 ? . 3_757 C(24) H(13) 3.525 ? . 3_757 H(1) S(5) 3.740 ? . 3_456 H(1) N(1) 2.819 ? . 3_556 H(1) C(18) 3.772 ? . 1_354 H(1) C(20) 3.279 ? . 1_354 H(1) H(2) 3.479 ? . 1_655 H(1) H(3) 3.461 ? . 1_655 H(1) H(5) 3.379 ? . 3_456 H(1) H(11) 3.357 ? . 1_354 H(1) H(13) 2.779 ? . 1_354 H(2) N(1) 2.460 ? . 3_456 H(2) N(1) 3.648 ? . 3_556 H(2) C(17) 3.581 ? . 1_354 H(2) C(18) 3.754 ? . 1_354 H(2) C(20) 3.729 ? . 1_254 H(2) C(24) 3.311 ? . 3_456 H(2) H(1) 3.479 ? . 1_455 H(2) H(5) 3.294 ? . 3_456 H(2) H(11) 2.761 ? . 1_354 H(2) H(13) 2.834 ? . 1_254 H(2) H(13) 3.583 ? . 1_354 H(3) S(2) 3.090 ? . 1_455 H(3) S(4) 3.380 ? . 1_455 H(3) C(4) 3.266 ? . 1_455 H(3) C(20) 3.602 ? . 1_254 H(3) C(22) 3.441 ? . 1_254 H(3) H(1) 3.461 ? . 1_455 H(3) H(10) 3.112 ? . 4_354 H(3) H(13) 3.084 ? . 1_254 H(3) H(15) 2.744 ? . 1_254 H(4) C(17) 3.768 ? . 1_354 H(4) C(18) 3.053 ? . 1_354 H(4) C(19) 3.593 ? . 1_354 H(4) C(20) 3.418 ? . 1_254 H(4) C(20) 2.812 ? . 1_354 H(4) C(22) 3.166 ? . 1_254 H(4) C(22) 3.110 ? . 1_354 H(4) C(23) 3.611 ? . 1_354 H(4) H(11) 3.397 ? . 1_354 H(4) H(13) 2.949 ? . 1_254 H(4) H(13) 3.030 ? . 1_354 H(4) H(15) 2.422 ? . 1_254 H(4) H(15) 3.478 ? . 1_354 H(5) S(1) 3.556 ? . 3_456 H(5) S(5) 3.775 ? . 1_655 H(5) N(1) 2.917 ? . 1_455 H(5) N(1) 3.356 ? . . H(5) C(1) 3.575 ? . 3_456 H(5) C(24) 3.130 ? . 1_455 H(5) C(24) 3.425 ? . . H(5) H(1) 3.379 ? . 3_456 H(5) H(2) 3.294 ? . 3_456 H(5) H(9) 3.679 ? . 1_455 H(6) Au(1) 3.441 ? . . H(6) S(5) 3.452 ? . 1_655 H(6) N(1) 3.703 ? . . H(6) C(6) 3.778 ? . 1_655 H(6) C(7) 3.468 ? . 1_655 H(6) C(8) 3.753 ? . 1_655 H(6) C(24) 3.281 ? . . H(6) H(9) 3.539 ? . 1_455 H(6) H(12) 3.130 ? . 1_455 H(7) C(13) 3.628 ? . 1_455 H(7) C(15) 3.735 ? . 1_455 H(7) C(23) 3.340 ? . 4_454 H(7) H(16) 2.561 ? . 4_454 H(8) S(2) 3.208 ? . 4_655 H(8) C(16) 3.595 ? . 1_455 H(8) C(19) 3.755 ? . 1_455 H(8) C(22) 3.344 ? . 4_454 H(8) C(23) 3.326 ? . 4_454 H(8) H(15) 2.926 ? . 4_454 H(8) H(16) 2.885 ? . 4_454 H(9) Au(1) 3.226 ? . . H(9) C(7) 3.558 ? . 1_655 H(9) C(8) 3.302 ? . 1_655 H(9) C(9) 3.298 ? . 1_655 H(9) C(10) 3.694 ? . 1_655 H(9) C(17) 3.800 ? . 1_455 H(9) C(24) 3.663 ? . 3_657 H(9) H(5) 3.679 ? . 1_655 H(9) H(6) 3.539 ? . 1_655 H(9) H(12) 2.903 ? . 1_455 H(10) S(2) 3.238 ? . 4_655 H(10) S(2) 3.224 ? . 4_755 H(10) S(4) 3.298 ? . 4_655 H(10) C(2) 3.614 ? . 4_755 H(10) C(21) 3.597 ? . 1_455 H(10) C(23) 3.736 ? . 1_455 H(10) H(3) 3.112 ? . 4_755 H(10) H(15) 3.767 ? . 4_454 H(11) N(1) 3.186 ? . 3_657 H(11) N(1) 3.549 ? . 3_757 H(11) C(1) 3.426 ? . 1_756 H(11) C(20) 3.584 ? . 1_455 H(11) C(24) 3.170 ? . 3_657 H(11) C(24) 3.648 ? . 3_757 H(11) H(1) 3.357 ? . 1_756 H(11) H(2) 2.761 ? . 1_756 H(11) H(4) 3.397 ? . 1_756 H(11) H(13) 2.992 ? . 1_455 H(12) Au(1) 3.752 ? . 1_655 H(12) N(1) 3.530 ? . 3_757 H(12) C(9) 3.370 ? . 1_655 H(12) C(10) 3.283 ? . 1_655 H(12) C(11) 2.999 ? . 1_655 H(12) C(12) 3.716 ? . 1_655 H(12) C(13) 2.855 ? . 1_655 H(12) C(15) 3.485 ? . 1_655 H(12) C(24) 3.296 ? . 3_757 H(12) H(6) 3.130 ? . 1_655 H(12) H(9) 2.903 ? . 1_655 H(13) N(1) 2.867 ? . 3_757 H(13) C(1) 3.433 ? . 1_756 H(13) C(1) 3.507 ? . 1_856 H(13) C(2) 3.534 ? . 1_756 H(13) C(2) 3.328 ? . 1_856 H(13) C(15) 3.499 ? . 1_655 H(13) C(16) 3.687 ? . 1_655 H(13) C(17) 3.530 ? . 1_655 H(13) C(18) 3.772 ? . 1_655 H(13) C(24) 3.525 ? . 3_757 H(13) H(1) 2.779 ? . 1_756 H(13) H(2) 3.583 ? . 1_756 H(13) H(2) 2.834 ? . 1_856 H(13) H(3) 3.084 ? . 1_856 H(13) H(4) 3.030 ? . 1_756 H(13) H(4) 2.949 ? . 1_856 H(13) H(11) 2.992 ? . 1_655 H(14) S(2) 3.239 ? . 4_755 H(14) S(4) 3.477 ? . 4_655 H(14) S(4) 3.317 ? . 4_755 H(14) S(6) 3.560 ? . 4_655 H(14) C(4) 3.373 ? . 4_755 H(14) H(15) 3.771 ? . 1_455 H(14) H(16) 3.656 ? . 1_455 H(15) S(2) 3.655 ? . 1_756 H(15) C(2) 3.004 ? . 1_856 H(15) C(12) 3.535 ? . 4_655 H(15) C(19) 3.475 ? . 1_655 H(15) C(21) 3.535 ? . 1_655 H(15) H(3) 2.744 ? . 1_856 H(15) H(4) 3.478 ? . 1_756 H(15) H(4) 2.422 ? . 1_856 H(15) H(8) 2.926 ? . 4_655 H(15) H(10) 3.767 ? . 4_655 H(15) H(14) 3.771 ? . 1_655 H(16) S(4) 3.313 ? . 4_755 H(16) S(6) 3.775 ? . 4_655 H(16) C(10) 3.291 ? . 4_655 H(16) C(11) 3.733 ? . 4_655 H(16) C(12) 3.494 ? . 4_655 H(16) H(7) 2.561 ? . 4_655 H(16) H(8) 2.885 ? . 4_655 H(16) H(14) 3.656 ? . 1_655 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 953473'