# Copyright The Royal Society of Chemistry, 1998 # There is no CIF for the fourth and last structure as it was determined # before CIF became available. data_HGS4S8 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H32 Br4 Hg2 S8' _chemical_formula_weight 1201.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Hg' 'Hg' -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.5311(11) _cell_length_b 8.100(4) _cell_length_c 22.425(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.461(14) _cell_angle_gamma 90.00 _cell_volume 1523.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0(2) _cell_measurement_reflns_used 29 _cell_measurement_theta_min 15 _cell_measurement_theta_max 16 _exptl_crystal_description sphenoid _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.619 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1112 _exptl_absorpt_coefficient_mu 15.862 _exptl_absorpt_correction_type 'psi scans' _exptl_absorpt_correction_T_min 0.016 _exptl_absorpt_correction_T_max 0.059 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Stoe Stadi-4 four-circle' _diffrn_measurement_method omega/theta _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 'variation 5.4' _diffrn_reflns_number 2877 _diffrn_reflns_av_R_equivalents 0.0880 _diffrn_reflns_av_sigmaI/netI 0.0385 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 25.02 _reflns_number_total 2681 _reflns_number_gt 2190 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STADI-4 (Stoe, 1996a)' _computing_cell_refinement 'STADI-4 (Stoe, 1996a)' _computing_data_reduction 'X-RED (Stoe, 1996a)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+50.06P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2681 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0626 _refine_ls_wR_factor_ref 0.1766 _refine_ls_wR_factor_gt 0.1542 _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_restrained_S_all 1.154 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hg1 Hg 0.94732(8) 0.01826(9) 0.11668(3) 0.0320(3) Uani 1 d . . . Br1 Br 0.8255(2) 0.1812(2) 0.02460(7) 0.0316(4) Uani 1 d . . . Br2 Br 0.8785(2) 0.0847(3) 0.22182(8) 0.0402(5) Uani 1 d . . . S1 S 1.3142(5) 0.4004(5) 0.08287(19) 0.0302(9) Uani 1 d . . . C2 C 1.472(2) 0.269(2) 0.1169(7) 0.031(4) Uani 1 d . . . H2A H 1.5528 0.2646 0.0903 0.037 Uiso 1 calc R . . H2B H 1.5237 0.3182 0.1559 0.037 Uiso 1 calc R . . C3 C 1.423(2) 0.093(2) 0.1288(8) 0.032(4) Uani 1 d . . . H3A H 1.5166 0.0328 0.1512 0.038 Uiso 1 calc R . . H3B H 1.3872 0.0363 0.0897 0.038 Uiso 1 calc R . . S4 S 1.2649(5) 0.0930(5) 0.17243(18) 0.0254(9) Uani 1 d . . . C5 C 1.291(2) -0.113(2) 0.2061(8) 0.037(4) Uani 1 d . . . H5A H 1.3999 -0.1211 0.2305 0.044 Uiso 1 calc R . . H5B H 1.2147 -0.1267 0.2342 0.044 Uiso 1 calc R . . C6 C 1.2679(19) -0.250(2) 0.1619(7) 0.026(3) Uani 1 d . . . H6A H 1.2951 -0.3548 0.1844 0.031 Uiso 1 calc R . . H6B H 1.3450 -0.2363 0.1342 0.031 Uiso 1 calc R . . S7 S 1.0700(5) -0.2729(5) 0.11599(17) 0.0246(8) Uani 1 d . . . C8 C 0.968(2) -0.374(2) 0.1703(9) 0.036(4) Uani 1 d . . . H8A H 1.0283 -0.4739 0.1868 0.044 Uiso 1 calc R . . H8B H 0.9612 -0.2988 0.2044 0.044 Uiso 1 calc R . . C9 C 0.800(2) -0.424(3) 0.1381(9) 0.039(4) Uani 1 d . . . H9A H 0.7447 -0.4823 0.1672 0.046 Uiso 1 calc R . . H9B H 0.8082 -0.5012 0.1047 0.046 Uiso 1 calc R . . S10 S 0.6811(5) -0.2476(6) 0.1077(2) 0.0329(10) Uani 1 d . . . C11 C 0.619(2) -0.311(3) 0.0289(8) 0.042(5) Uani 1 d . . . H11A H 0.5739 -0.4237 0.0282 0.050 Uiso 1 calc R . . H11B H 0.5329 -0.2363 0.0094 0.050 Uiso 1 calc R . . C12 C 0.7498(19) -0.311(2) -0.0086(8) 0.031(4) Uani 1 d . . . H12A H 0.8423 -0.3735 0.0131 0.038 Uiso 1 calc R . . H12B H 0.7849 -0.1957 -0.0133 0.038 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hg1 0.0349(4) 0.0359(4) 0.0249(4) 0.0027(3) 0.0048(3) 0.0105(3) Br1 0.0297(9) 0.0393(10) 0.0260(8) 0.0062(7) 0.0053(7) 0.0069(7) Br2 0.0350(10) 0.0588(13) 0.0287(9) -0.0127(8) 0.0105(7) -0.0073(8) S1 0.039(2) 0.024(2) 0.029(2) -0.0062(17) 0.0105(18) -0.0001(18) C2 0.032(9) 0.037(10) 0.025(8) -0.002(7) 0.010(7) -0.011(8) C3 0.028(8) 0.036(10) 0.030(9) 0.001(8) -0.002(7) -0.004(7) S4 0.028(2) 0.024(2) 0.026(2) -0.0055(16) 0.0088(16) -0.0006(16) C5 0.036(10) 0.036(10) 0.030(9) -0.007(8) -0.015(8) 0.006(8) C6 0.027(8) 0.023(9) 0.025(8) 0.007(7) -0.004(6) 0.005(7) S7 0.0234(19) 0.029(2) 0.0199(18) 0.0014(16) 0.0012(15) -0.0010(16) C8 0.032(9) 0.034(10) 0.044(11) 0.007(8) 0.009(8) -0.001(8) C9 0.037(10) 0.037(11) 0.044(11) 0.003(9) 0.014(8) -0.005(8) S10 0.026(2) 0.043(3) 0.031(2) -0.0071(19) 0.0079(17) -0.0060(19) C11 0.025(9) 0.070(15) 0.030(9) -0.010(10) 0.002(7) -0.008(9) C12 0.026(8) 0.017(8) 0.051(11) -0.012(8) 0.006(8) 0.004(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Hg1 Br1 2.5113(18) . Yes Hg1 Br2 2.5877(19) . Yes Hg1 S4 2.835(4) . Yes Hg1 S7 2.581(4) . Yes S1 C2 1.779(19) . ? S1 C12 1.807(18) 3_755 ? C2 C3 1.52(3) . ? C3 S4 1.808(18) . ? S4 C5 1.83(2) . ? C5 C6 1.48(2) . ? C6 S7 1.820(16) . ? S7 C8 1.817(18) . ? C8 C9 1.54(3) . ? C9 S10 1.81(2) . ? S10 C11 1.825(18) . ? C11 C12 1.51(2) . ? C12 S1 1.807(18) 3_755 ? 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 Br1 Hg1 Br2 120.76(7) . . Yes Br1 Hg1 S4 118.03(10) . . Yes Br1 Hg1 S7 125.66(10) . . Yes Br2 Hg1 S4 84.87(9) . . Yes Br2 Hg1 S7 110.77(10) . . Yes S4 Hg1 S7 80.89(12) . . Yes C2 S1 C12 103.5(8) . 3_755 ? C3 C2 S1 115.3(12) . . ? C2 C3 S4 110.6(13) . . ? C3 S4 C5 100.3(9) . . ? C3 S4 Hg1 120.7(6) . . ? C5 S4 Hg1 91.3(6) . . ? C6 C5 S4 114.7(12) . . ? C5 C6 S7 116.9(12) . . ? C8 S7 C6 100.0(8) . . ? C8 S7 Hg1 99.6(7) . . ? C6 S7 Hg1 103.9(6) . . ? C9 C8 S7 108.8(13) . . ? C8 C9 S10 112.4(14) . . ? C9 S10 C11 100.8(10) . . ? C12 C11 S10 115.1(12) . . ? C11 C12 S1 112.4(12) . 3_755 ? 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 S1 C2 C3 S4 -53.8(15) . . . . Yes C2 C3 S4 C5 -156.9(12) . . . . Yes C3 S4 C5 C6 -62.4(15) . . . . Yes S4 C5 C6 S7 -63.5(17) . . . . Yes C5 C6 S7 C8 -79.2(15) . . . . Yes C6 S7 C8 C9 -173.7(14) . . . . Yes S7 C8 C9 S10 -60.5(16) . . . . Yes C8 C9 S10 C11 126.3(14) . . . . Yes C9 S10 C11 C12 -71.2(17) . . . . Yes S10 C11 C12 S1 172.3(11) . . . 3_755 Yes C11 C12 S1 C2 61.7(15) . . 3_755 3_755 Yes C12 S1 C2 C3 -65.8(14) 3_755 . . . Yes _refine_diff_density_max 2.11 _refine_diff_density_min -1.96 _refine_diff_density_rms 0.37 #===END data_24s8ag _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C16 H32 Ag2 S8 2+, 2(C1 F3 O3 S1 -), 2(C2 H3 N1)' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C22 H38 Ag2 F6 N2 O6 S10' _chemical_formula_weight 1076.88 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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' 'Ag' 'Ag' -0.8971 1.1015 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P2(1)/c (No. 14)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, y-1/2, -z-1/2' _cell_length_a 13.285(2) _cell_length_b 6.3340(10) _cell_length_c 22.547(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.752(9) _cell_angle_gamma 90.00 _cell_volume 1890.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0(2) _cell_measurement_reflns_used 29 _cell_measurement_theta_min 13 _cell_measurement_theta_max 18 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.892 _exptl_crystal_density_method ? _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 1.656 _exptl_absorpt_correction_type 'psi scans' _exptl_absorpt_correction_T_min 0.61 _exptl_absorpt_correction_T_max 0.81 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ; Stoe Stadi-4 four-circle diffractometer with Oxford Cryosystems open-flow cryostat ; _diffrn_measurement_method 'omega-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 2.5 _diffrn_reflns_number 3344 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0701 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 25.04 _reflns_number_total 3344 _reflns_number_observed 2255 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'STADI4 (Stoe & Cie, 1995a)' _computing_cell_refinement 'STADI4 (Stoe & Cie, 1995a)' _computing_data_reduction 'X-RED (Stoe & Cie, 1995b)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'SHELXTL/PC version 5.03 (Sheldrick, 1995)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 9 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R- factors wR and all goodnesses of fit S are based on F^2^, conventional R- factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.399P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct methods (Ag)' _atom_sites_solution_secondary 'difference Fourier synthesis' _atom_sites_solution_hydrogens 'introduced at calculated positions' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3335 _refine_ls_number_parameters 218 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0874 _refine_ls_R_factor_obs 0.0431 _refine_ls_wR_factor_all 0.0779 _refine_ls_wR_factor_obs 0.0653 _refine_ls_goodness_of_fit_all 1.035 _refine_ls_goodness_of_fit_obs 1.082 _refine_ls_restrained_S_all 1.042 _refine_ls_restrained_S_obs 1.082 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag1 Ag 0.11901(3) 0.49550(9) 0.09537(2) 0.02154(12) Uani 1 d . . S1 S -0.02521(10) 0.5360(2) 0.16174(6) 0.0161(3) Uani 1 d . . C2 C -0.0188(4) 0.2743(9) 0.1940(2) 0.0166(13) Uani 1 d . . H2A H 0.0418(4) 0.2664(9) 0.2226(2) 0.020 Uiso 1 calc R . H2B H -0.0786(4) 0.2535(9) 0.2167(2) 0.020 Uiso 1 calc R . C3 C -0.0144(4) 0.0955(9) 0.1501(2) 0.0155(12) Uani 1 d . . H3A H -0.0748(4) 0.1044(9) 0.1214(2) 0.019 Uiso 1 calc R . H3B H -0.0186(4) -0.0392(9) 0.1720(2) 0.019 Uiso 1 calc R . S4 S 0.09622(10) 0.0867(2) 0.10873(6) 0.0163(3) Uani 1 d . . C5 C 0.1893(4) -0.0027(11) 0.1674(2) 0.0191(11) Uani 1 d . . H5A H 0.2018(4) 0.1111(11) 0.1972(2) 0.023 Uiso 1 calc R . H5B H 0.1624(4) -0.1264(11) 0.1877(2) 0.023 Uiso 1 calc R . C6 C 0.2879(4) -0.0623(9) 0.1425(2) 0.0216(14) Uani 1 d . . H6A H 0.3421(4) -0.0573(9) 0.1753(2) 0.026 Uiso 1 calc R . H6B H 0.3036(4) 0.0460(9) 0.1130(2) 0.026 Uiso 1 calc R . S7 S 0.29116(11) -0.3222(2) 0.10689(6) 0.0183(3) Uani 1 d . . C8 C 0.3060(4) -0.2603(10) 0.0297(2) 0.0205(13) Uani 1 d . . H8A H 0.3589(4) -0.1505(10) 0.0287(2) 0.025 Uiso 1 calc R . H8B H 0.3316(4) -0.3882(10) 0.0107(2) 0.025 Uiso 1 calc R . C9 C 0.2133(4) -0.1838(9) -0.0084(2) 0.0204(13) Uani 1 d . . H9A H 0.2328(4) -0.1579(9) -0.0492(2) 0.024 Uiso 1 calc R . H9B H 0.1918(4) -0.0471(9) 0.0077(2) 0.024 Uiso 1 calc R . S10 S 0.10601(10) -0.3614(2) -0.01300(6) 0.0171(3) Uani 1 d . . C11 C 0.1497(4) -0.5812(9) -0.0558(2) 0.0199(13) Uani 1 d . . H11A H 0.2193(4) -0.6175(9) -0.0399(2) 0.024 Uiso 1 calc R . H11B H 0.1065(4) -0.7051(9) -0.0495(2) 0.024 Uiso 1 calc R . C12 C 0.1501(4) -0.5442(9) -0.1221(2) 0.0189(13) Uani 1 d . . H12A H 0.1896(4) -0.6579(9) -0.1394(2) 0.023 Uiso 1 calc R . H12B H 0.1848(4) -0.4089(9) -0.1286(2) 0.023 Uiso 1 calc R . C1A C 0.3891(5) 0.3921(11) 0.2793(3) 0.032(2) Uani 1 d . . F1 F 0.4131(3) 0.4076(9) 0.2241(2) 0.077(2) Uani 1 d . . F2 F 0.4662(3) 0.4515(7) 0.3153(2) 0.0611(14) Uani 1 d . . F3 F 0.3741(4) 0.1891(7) 0.2884(2) 0.0636(13) Uani 1 d . . S1A S 0.27603(10) 0.5425(2) 0.29077(6) 0.0219(4) Uani 1 d . . O1 O 0.2003(3) 0.4474(8) 0.2507(2) 0.0472(15) Uani 1 d . . O2 O 0.3024(4) 0.7537(7) 0.2761(2) 0.0445(13) Uani 1 d . . O3 O 0.2638(3) 0.5117(8) 0.3526(2) 0.0364(10) Uani 1 d . . N1S N 0.4145(5) 0.2390(10) 0.0243(3) 0.054(2) Uani 1 d . . C2S C 0.4750(5) 0.3066(12) 0.0583(3) 0.037(2) Uani 1 d . . C1S C 0.5497(5) 0.3994(14) 0.1008(3) 0.048(2) Uani 1 d . . H1S1 H 0.6081(16) 0.3049(36) 0.1067(16) 0.072 Uiso 1 calc R . H1S2 H 0.5203(12) 0.4202(72) 0.1388(7) 0.072 Uiso 1 calc R . H1S3 H 0.5713(27) 0.5358(36) 0.0858(10) 0.072 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0240(2) 0.0230(2) 0.0182(2) 0.0045(2) 0.0054(2) -0.0056(3) S1 0.0212(7) 0.0123(8) 0.0149(6) -0.0027(6) 0.0021(5) -0.0024(6) C2 0.012(3) 0.021(3) 0.017(3) 0.007(2) 0.003(2) -0.002(3) C3 0.016(3) 0.011(3) 0.020(3) 0.001(2) 0.001(2) -0.005(2) S4 0.0184(8) 0.0153(7) 0.0151(7) -0.0019(6) 0.0007(6) 0.0016(6) C5 0.020(3) 0.021(3) 0.016(2) 0.003(3) -0.002(2) 0.005(3) C6 0.019(3) 0.025(4) 0.021(3) -0.006(2) 0.001(2) -0.004(3) S7 0.0172(7) 0.0196(8) 0.0179(7) 0.0010(6) 0.0009(6) 0.0035(7) C8 0.019(3) 0.025(4) 0.019(3) -0.002(3) 0.006(2) -0.006(3) C9 0.025(3) 0.024(3) 0.013(3) -0.001(3) 0.007(2) 0.000(3) S10 0.0173(7) 0.0204(8) 0.0137(7) 0.0023(6) 0.0021(5) 0.0010(6) C11 0.021(3) 0.018(3) 0.020(3) -0.003(2) -0.004(2) 0.002(3) C12 0.016(3) 0.016(3) 0.025(3) -0.001(2) 0.004(2) 0.005(3) C1A 0.028(4) 0.034(4) 0.036(4) 0.000(3) 0.010(3) 0.000(3) F1 0.066(3) 0.125(5) 0.045(2) 0.007(3) 0.038(2) 0.041(3) F2 0.018(2) 0.073(4) 0.089(3) -0.016(3) -0.015(2) 0.007(2) F3 0.065(3) 0.032(3) 0.094(4) -0.002(3) 0.005(3) 0.022(3) S1A 0.0165(7) 0.0221(10) 0.0269(7) -0.0063(6) 0.0000(6) 0.0012(7) O1 0.021(2) 0.054(4) 0.064(3) -0.039(3) -0.015(2) 0.009(2) O2 0.063(4) 0.023(3) 0.046(3) 0.012(2) -0.005(3) 0.002(3) O3 0.036(2) 0.042(3) 0.033(2) -0.005(3) 0.018(2) -0.010(3) N1S 0.059(5) 0.033(4) 0.071(5) 0.005(3) 0.002(4) -0.005(4) C2S 0.035(4) 0.034(4) 0.045(4) 0.009(4) 0.016(4) 0.009(4) C1S 0.032(4) 0.081(6) 0.031(4) 0.008(4) 0.001(3) 0.005(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 S1 2.5400(14) . y Ag1 S7 2.556(2) 1_565 y Ag1 S10 2.5984(14) 1_565 y Ag1 S4 2.627(2) . y S1 C2 1.810(5) . n S1 C12 1.818(5) 3 n C2 C3 1.507(7) . n C3 S4 1.806(5) . n S4 C5 1.824(5) . n C5 C6 1.514(7) . n C6 S7 1.834(6) . n S7 C8 1.811(5) . n S7 Ag1 2.556(2) 1_545 n C8 C9 1.521(7) . n C9 S10 1.811(6) . n S10 C11 1.817(5) . n S10 Ag1 2.5984(14) 1_545 n C11 C12 1.513(7) . n C12 S1 1.818(5) 3 n C1A F2 1.309(7) . n C1A F1 1.316(7) . n C1A F3 1.320(8) . n C1A S1A 1.815(7) . n S1A O2 1.428(5) . n S1A O1 1.429(4) . n S1A O3 1.431(4) . n N1S C2S 1.147(9) . n C2S C1S 1.447(10) . n loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Ag1 S4 86.12(4) . . y S1 Ag1 S7 127.36(5) . 1_565 y S1 Ag1 S10 121.61(5) . 1_565 y S4 Ag1 S7 122.97(5) 1_565 . y S4 Ag1 S10 116.89(5) 1_565 . y S7 Ag1 S10 85.83(5) 1_565 1_565 y C2 S1 C12 103.6(3) . 3 n C2 S1 Ag1 97.5(2) . . n C12 S1 Ag1 114.5(2) 3 . n C3 C2 S1 115.3(4) . . n C2 C3 S4 116.1(4) . . n C3 S4 C5 99.6(2) . . n C3 S4 Ag1 97.8(2) . . n C5 S4 Ag1 108.1(2) . . n C6 C5 S4 111.3(3) . . n C5 C6 S7 116.0(4) . . n C8 S7 C6 103.6(3) . . n C8 S7 Ag1 99.7(2) . 1_545 n C6 S7 Ag1 113.4(2) . 1_545 n C9 C8 S7 117.7(4) . . n C8 C9 S10 115.5(4) . . n C9 S10 C11 102.8(3) . . n C9 S10 Ag1 99.9(2) . 1_545 n C11 S10 Ag1 103.5(2) . 1_545 n C12 C11 S10 115.7(4) . . n C11 C12 S1 114.4(4) . 3 n F2 C1A F1 109.1(6) . . n F2 C1A F3 107.7(6) . . n F1 C1A F3 105.8(6) . . n F2 C1A S1A 112.1(5) . . n F1 C1A S1A 111.3(5) . . n F3 C1A S1A 110.6(5) . . n O2 S1A O1 115.0(3) . . n O2 S1A O3 113.8(3) . . n O1 S1A O3 115.3(3) . . n O2 S1A C1A 103.7(3) . . n O1 S1A C1A 103.7(3) . . n O3 S1A C1A 103.2(3) . . n N1S C2S C1S 177.9(8) . . n _refine_diff_density_max 0.55 _refine_diff_density_min -0.47 _refine_diff_density_rms 0.12 #===END data_s8ag2n _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H40 Ag2 N2 O6 S8' _chemical_formula_weight 876.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9759(14) _cell_length_b 9.5836(16) _cell_length_c 11.2004(16) _cell_angle_alpha 109.830(15) _cell_angle_beta 94.432(16) _cell_angle_gamma 116.946(15) _cell_volume 776.7(2) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 27 _cell_measurement_theta_min 12.8 _cell_measurement_theta_max 17.35 _exptl_crystal_description 'irregular plate' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.874 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 444 _exptl_absorpt_coefficient_mu 1.837 _exptl_absorpt_correction_type 'psi scans' _exptl_absorpt_correction_T_min 0.494 _exptl_absorpt_correction_T_max 0.657 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Stoe Stadi-4 four-circle' _diffrn_measurement_method '\w-\q, profile learning' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 'variation +/-4.5' _diffrn_reflns_number 2765 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0147 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2734 _reflns_number_gt 2493 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Stadi4 (Stoe & Cie, 1997a)' _computing_cell_refinement 'Stadi4 (Stoe & Cie, 1997a)' _computing_data_reduction 'X-RED (Stoe & Cie, 1997b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC version 5.03 (Sheldrick, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+3.6317P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct methods' _atom_sites_solution_secondary 'difference-Fourier' _atom_sites_solution_hydrogens 'placed at calculated positions' _refine_ls_hydrogen_treatment 'riding models' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2734 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_ref 0.0709 _refine_ls_wR_factor_gt 0.0683 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.082 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.15761(5) 0.29540(4) 0.79672(3) 0.03189(11) Uani 1 d . . . S1 S 0.31860(12) 0.36655(12) 1.02370(9) 0.0224(2) Uani 1 d . . . C2 C 0.4091(5) 0.2271(5) 0.9788(4) 0.0260(8) Uani 1 d . . . H2A H 0.5120 0.2828 0.9483 0.031 Uiso 1 calc R . . H2B H 0.4501 0.2183 1.0591 0.031 Uiso 1 calc R . . C3 C 0.2865(5) 0.0451(5) 0.8723(4) 0.0259(9) Uani 1 d . . . H3A H 0.1872 -0.0128 0.9052 0.031 Uiso 1 calc R . . H3B H 0.3487 -0.0193 0.8596 0.031 Uiso 1 calc R . . S4 S 0.20076(13) 0.02798(13) 0.71231(10) 0.0267(2) Uani 1 d . . . C5 C 0.4023(5) 0.1170(6) 0.6653(4) 0.0301(9) Uani 1 d . . . H5A H 0.4817 0.2380 0.7302 0.036 Uiso 1 calc R . . H5B H 0.4598 0.0505 0.6678 0.036 Uiso 1 calc R . . C6 C 0.3711(7) 0.1117(6) 0.5287(4) 0.0355(10) Uani 1 d . . . H6A H 0.3035 -0.0106 0.4637 0.043 Uiso 1 calc R . . H6B H 0.4850 0.1650 0.5101 0.043 Uiso 1 calc R . . C7 C 0.2756(6) 0.2019(6) 0.5064(4) 0.0330(10) Uani 1 d . . . H7A H 0.1526 0.1350 0.5051 0.040 Uiso 1 calc R . . H7B H 0.2780 0.2075 0.4198 0.040 Uiso 1 calc R . . S8 S 0.37758(13) 0.41975(14) 0.63715(10) 0.0283(2) Uani 1 d . . . C9 C 0.2550(6) 0.5002(6) 0.5743(5) 0.0351(10) Uani 1 d . . . H9A H 0.3334 0.5916 0.5493 0.042 Uiso 1 calc R . . H9B H 0.1618 0.4050 0.4937 0.042 Uiso 1 calc R . . C10 C 0.1743(5) 0.5725(5) 0.6733(4) 0.0282(9) Uani 1 d . . . H10A H 0.1300 0.6345 0.6409 0.034 Uiso 1 calc R . . H10B H 0.2646 0.6566 0.7582 0.034 Uiso 1 calc R . . S11 S -0.00272(13) 0.40411(13) 0.70011(10) 0.0256(2) Uani 1 d . . . C12 C -0.0500(5) 0.5328(5) 0.8355(4) 0.0259(8) Uani 1 d . . . H12A H -0.1297 0.4578 0.8724 0.031 Uiso 1 calc R . . H12B H 0.0590 0.6219 0.9064 0.031 Uiso 1 calc R . . C13 C -0.1329(5) 0.6192(5) 0.7892(4) 0.0255(8) Uani 1 d . . . H13A H -0.2473 0.5290 0.7248 0.031 Uiso 1 calc R . . H13B H -0.0589 0.6828 0.7430 0.031 Uiso 1 calc R . . C14 C -0.1587(6) 0.7443(5) 0.9007(4) 0.0283(9) Uani 1 d . . . H14A H -0.1973 0.8078 0.8654 0.034 Uiso 1 calc R . . H14B H -0.0462 0.8296 0.9689 0.034 Uiso 1 calc R . . N1 N -0.2856(5) 0.0385(4) 0.8235(3) 0.0289(8) Uani 1 d . . . O2 O -0.2834(5) 0.1726(4) 0.8883(3) 0.0656(12) Uani 1 d . . . O2 O -0.1454(5) 0.0433(5) 0.8101(4) 0.0445(8) Uani 1 d . . . O3 O -0.4252(4) -0.1027(4) 0.7708(3) 0.0351(7) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0424(2) 0.0370(2) 0.03069(18) 0.01771(15) 0.01315(15) 0.02834(17) S1 0.0247(5) 0.0202(5) 0.0231(5) 0.0101(4) 0.0106(4) 0.0107(4) C2 0.026(2) 0.026(2) 0.027(2) 0.0113(17) 0.0096(17) 0.0134(17) C3 0.031(2) 0.021(2) 0.030(2) 0.0129(17) 0.0120(18) 0.0157(18) S4 0.0270(5) 0.0251(5) 0.0264(5) 0.0083(4) 0.0071(4) 0.0139(4) C5 0.032(2) 0.039(2) 0.033(2) 0.018(2) 0.0169(19) 0.024(2) C6 0.053(3) 0.038(3) 0.031(2) 0.018(2) 0.019(2) 0.031(2) C7 0.039(2) 0.035(2) 0.022(2) 0.0085(18) 0.0039(18) 0.019(2) S8 0.0272(5) 0.0341(6) 0.0268(5) 0.0128(4) 0.0080(4) 0.0180(5) C9 0.039(3) 0.046(3) 0.036(2) 0.024(2) 0.015(2) 0.028(2) C10 0.033(2) 0.029(2) 0.035(2) 0.0195(19) 0.0143(19) 0.0195(19) S11 0.0257(5) 0.0251(5) 0.0283(5) 0.0117(4) 0.0083(4) 0.0142(4) C12 0.028(2) 0.029(2) 0.024(2) 0.0118(17) 0.0086(17) 0.0159(18) C13 0.026(2) 0.031(2) 0.0198(19) 0.0116(17) 0.0085(16) 0.0143(18) C14 0.033(2) 0.028(2) 0.032(2) 0.0171(18) 0.0195(19) 0.0164(19) N1 0.030(2) 0.0286(19) 0.0277(18) 0.0141(16) 0.0052(15) 0.0138(17) O1 0.051(2) 0.038(2) 0.080(3) -0.007(2) -0.010(2) 0.0291(19) O2 0.0291(17) 0.048(2) 0.058(2) 0.0255(18) 0.0146(16) 0.0180(16) O3 0.0275(16) 0.0308(17) 0.0399(18) 0.0159(14) 0.0075(14) 0.0092(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 S11 2.4921(11) . y Ag1 S1 2.5257(12) . y Ag1 S4 2.6314(11) . y Ag1 S8 2.8932(12) . y S1 C2 1.814(4) . y S1 C14 1.823(4) 2_567 y C2 C3 1.523(6) . ? C3 S4 1.817(4) . y S4 C5 1.825(4) . y C5 C6 1.514(6) . ? C6 C7 1.527(6) . ? C7 S8 1.824(4) . y S8 C9 1.822(4) . y C9 C10 1.513(6) . ? C10 S11 1.816(4) . y S11 C12 1.818(4) . y C12 C13 1.516(5) . ? C13 C14 1.526(5) . ? C14 S1 1.823(4) 2_567 ? N1 O1 1.233(5) . ? N1 O3 1.248(4) . ? N1 O2 1.261(5) . ? 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 S11 Ag1 S1 136.98(4) . . y S11 Ag1 S4 136.26(4) . . y S1 Ag1 S4 86.33(4) . . y S11 Ag1 S8 80.30(3) . . y S1 Ag1 S8 114.85(4) . . y S4 Ag1 S8 86.16(3) . . y C2 S1 C14 99.69(19) . 2_567 ? C2 S1 Ag1 99.72(14) . . ? C14 S1 Ag1 107.72(15) 2_567 . ? C3 C2 S1 115.9(3) . . ? C2 C3 S4 116.4(3) . . ? C3 S4 C5 99.56(19) . . ? C3 S4 Ag1 97.94(13) . . ? C5 S4 Ag1 101.14(14) . . ? C6 C5 S4 112.1(3) . . ? C5 C6 C7 115.8(4) . . ? C6 C7 S8 110.4(3) . . ? C9 S8 C7 100.1(2) . . ? C9 S8 Ag1 96.72(15) . . ? C7 S8 Ag1 91.17(15) . . ? C10 C9 S8 113.1(3) . . ? C9 C10 S11 111.9(3) . . ? C10 S11 C12 100.80(19) . . ? C10 S11 Ag1 100.44(14) . . ? C12 S11 Ag1 106.80(13) . . ? C13 C12 S11 111.0(3) . . ? C12 C13 C14 113.7(3) . . ? C13 C14 S1 112.0(3) . 2_567 ? O1 N1 O3 120.9(4) . . ? O1 N1 O2 119.9(4) . . ? O3 N1 O2 119.2(4) . . ? 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 S11 Ag1 S1 C2 -172.75(14) . . . . ? S4 Ag1 S1 C2 14.25(14) . . . . ? S8 Ag1 S1 C2 -69.79(14) . . . . ? S11 Ag1 S1 C14 83.71(15) . . . 2_567 ? S4 Ag1 S1 C14 -89.28(14) . . . 2_567 ? S8 Ag1 S1 C14 -173.33(14) . . . 2_567 ? C14 S1 C2 C3 66.7(3) 2_567 . . . ? Ag1 S1 C2 C3 -43.3(3) . . . . ? S1 C2 C3 S4 60.5(4) . . . . ? C2 C3 S4 C5 64.8(3) . . . . ? C2 C3 S4 Ag1 -38.0(3) . . . . ? S11 Ag1 S4 C3 -164.52(14) . . . . ? S1 Ag1 S4 C3 8.56(14) . . . . ? S8 Ag1 S4 C3 123.80(14) . . . . ? S11 Ag1 S4 C5 94.04(15) . . . . ? S1 Ag1 S4 C5 -92.88(15) . . . . ? S8 Ag1 S4 C5 22.36(14) . . . . ? C3 S4 C5 C6 177.2(3) . . . . ? Ag1 S4 C5 C6 -82.7(3) . . . . ? S4 C5 C6 C7 56.2(5) . . . . ? C5 C6 C7 S8 50.3(5) . . . . ? C6 C7 S8 C9 173.7(3) . . . . ? C6 C7 S8 Ag1 -89.3(3) . . . . ? S11 Ag1 S8 C9 1.25(16) . . . . ? S1 Ag1 S8 C9 -136.34(16) . . . . ? S4 Ag1 S8 C9 139.50(16) . . . . ? S11 Ag1 S8 C7 -99.05(14) . . . . ? S1 Ag1 S8 C7 123.36(14) . . . . ? S4 Ag1 S8 C7 39.20(14) . . . . ? C7 S8 C9 C10 126.5(3) . . . . ? Ag1 S8 C9 C10 34.1(3) . . . . ? S8 C9 C10 S11 -70.0(4) . . . . ? C9 C10 S11 C12 173.0(3) . . . . ? C9 C10 S11 Ag1 63.5(3) . . . . ? S1 Ag1 S11 C10 88.30(15) . . . . ? S4 Ag1 S11 C10 -101.84(15) . . . . ? S8 Ag1 S11 C10 -27.92(14) . . . . ? S1 Ag1 S11 C12 -16.45(16) . . . . ? S4 Ag1 S11 C12 153.41(15) . . . . ? S8 Ag1 S11 C12 -132.67(15) . . . . ? C10 S11 C12 C13 70.2(3) . . . . ? Ag1 S11 C12 C13 174.6(2) . . . . ? S11 C12 C13 C14 -173.9(3) . . . . ? C12 C13 C14 S1 -66.9(4) . . . 2_567 ? _refine_diff_density_max 0.535 _refine_diff_density_min -0.470 _refine_diff_density_rms 0.096 #===END # No CIF for fourth structure - it was done before CIF was available. ####################################################################### # A.J. Blake, Department of Chemistry, The University of Nottingham # # University Park, Nottingham NG7 2RD, England, UK # # Telephone: 0115 951 3488 (INT+) 44 115 951 3488 # # 0115 951 3047 (INT+) 44 115 951 3047 # # FAX: 0115 951 3563 (INT+) 44 115 951 3563 # # Alternative email address: pczajb@unix.ccc.nott.ac.uk # #######################################################################