data_020723e _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H20 Ag Cl N2 O4 S2' _chemical_formula_weight 511.78 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' 'Cl' 'Cl' 0.1484 0.1585 '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 Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 13.319(11) _cell_length_b 18.247(15) _cell_length_c 9.232(8) _cell_angle_alpha 90.00 _cell_angle_beta 115.517(14) _cell_angle_gamma 90.00 _cell_volume 2025(3) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 619 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 19.30 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.679 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032 _exptl_absorpt_coefficient_mu 1.357 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6863 _exptl_absorpt_correction_T_max 0.7731 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4121 _diffrn_reflns_av_R_equivalents 0.0457 _diffrn_reflns_av_sigmaI/netI 0.0610 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 25.02 _reflns_number_total 1789 _reflns_number_gt 1034 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+2.6337P] 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 1789 _refine_ls_number_parameters 133 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1021 _refine_ls_R_factor_gt 0.0473 _refine_ls_wR_factor_ref 0.1207 _refine_ls_wR_factor_gt 0.1014 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.0000 1.06135(4) 0.7500 0.0940(4) Uani 1 2 d S . . S1 S 0.09050(17) 0.92968(9) 0.6201(2) 0.0989(6) Uani 1 1 d . . . N1 N 0.1714(4) 1.0535(3) 0.7667(6) 0.0721(13) Uani 1 1 d . . . C1 C 0.2495(6) 1.1043(4) 0.8377(8) 0.0939(19) Uani 1 1 d . . . H1 H 0.2291 1.1485 0.8674 0.113 Uiso 1 1 calc R . . C2 C 0.3582(6) 1.0936(6) 0.8681(9) 0.128(3) Uani 1 1 d . . . H2 H 0.4112 1.1294 0.9207 0.153 Uiso 1 1 calc R . . C3 C 0.3875(7) 1.0303(8) 0.8208(12) 0.158(5) Uani 1 1 d . . . H3 H 0.4613 1.0223 0.8411 0.189 Uiso 1 1 calc R . . C4 C 0.3092(7) 0.9779(6) 0.7431(9) 0.132(3) Uani 1 1 d . . . H4 H 0.3281 0.9346 0.7077 0.158 Uiso 1 1 calc R . . C5 C 0.2006(5) 0.9917(4) 0.7189(7) 0.0813(17) Uani 1 1 d . . . C6 C 0.1524(8) 0.8414(4) 0.6992(11) 0.148(4) Uani 1 1 d . . . H6A H 0.0986 0.8031 0.6460 0.178 Uiso 1 1 calc R . . H6B H 0.2159 0.8337 0.6756 0.178 Uiso 1 1 calc R . . C7 C 0.1891(9) 0.8358(4) 0.8749(12) 0.167(4) Uani 1 1 d . . . H7A H 0.1290 0.8499 0.9018 0.201 Uiso 1 1 calc R . . H7B H 0.2516 0.8683 0.9308 0.201 Uiso 1 1 calc R . . C8 C 0.2234(13) 0.7557(7) 0.9255(12) 0.225(6) Uani 1 1 d . . . H8A H 0.1567 0.7259 0.8856 0.270 Uiso 1 1 calc R . . H8B H 0.2687 0.7390 0.8732 0.270 Uiso 1 1 calc R . . Cl1 Cl 0.0000 0.26922(17) 0.7500 0.1197(10) Uani 1 2 d S . . O1 O 0.0000 0.3355(7) 0.7500 0.267(8) Uani 1 2 d S . . O2 O 0.1240(8) 0.2718(7) 0.8582(15) 0.140(4) Uani 0.50 1 d P . . O3 O 0.019(2) 0.2119(6) 0.830(2) 0.220(11) Uani 0.50 1 d P . . O4 O 0.0342(16) 0.2753(17) 0.617(3) 0.260(11) Uani 0.50 1 d P . . 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 0.0812(5) 0.0835(5) 0.1418(8) 0.000 0.0712(5) 0.000 S1 0.1288(15) 0.0868(11) 0.0796(12) 0.0072(10) 0.0434(11) 0.0326(10) N1 0.072(3) 0.084(3) 0.069(3) 0.015(3) 0.039(3) 0.022(3) C1 0.085(5) 0.118(5) 0.080(5) 0.013(4) 0.036(4) 0.004(4) C2 0.072(5) 0.218(10) 0.095(6) -0.002(6) 0.038(5) -0.015(5) C3 0.060(5) 0.311(15) 0.100(7) 0.012(8) 0.033(5) 0.046(7) C4 0.095(6) 0.214(10) 0.087(6) 0.008(6) 0.040(5) 0.075(6) C5 0.083(4) 0.110(5) 0.057(4) 0.012(4) 0.035(3) 0.033(4) C6 0.231(10) 0.094(5) 0.114(7) 0.023(5) 0.069(7) 0.082(6) C7 0.253(12) 0.111(6) 0.125(8) 0.063(6) 0.070(8) 0.093(7) C8 0.345(18) 0.162(9) 0.150(11) 0.063(10) 0.089(13) 0.123(10) Cl1 0.130(3) 0.071(2) 0.120(3) 0.000 0.019(2) 0.000 O1 0.41(2) 0.113(9) 0.206(13) 0.000 0.065(14) 0.000 O2 0.072(6) 0.153(10) 0.151(10) -0.036(8) 0.007(6) -0.009(6) O3 0.28(2) 0.057(6) 0.25(3) 0.055(9) 0.04(2) 0.062(11) O4 0.170(16) 0.40(4) 0.202(19) 0.02(2) 0.075(15) 0.088(19) _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 N1 2.225(5) . ? Ag1 N1 2.225(5) 2_556 ? S1 C5 1.764(7) . ? S1 C6 1.813(7) . ? N1 C5 1.330(7) . ? N1 C1 1.335(8) . ? C1 C2 1.364(9) . ? C1 H1 0.9300 . ? C2 C3 1.351(14) . ? C2 H2 0.9300 . ? C3 C4 1.368(13) . ? C3 H3 0.9300 . ? C4 C5 1.387(9) . ? C4 H4 0.9300 . ? C6 C7 1.482(12) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.542(12) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C8 1.263(19) 7_567 ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? Cl1 O1 1.210(12) . ? Cl1 O3 1.242(13) 2_556 ? Cl1 O3 1.242(13) . ? Cl1 O4 1.48(2) 2_556 ? Cl1 O4 1.48(2) . ? Cl1 O2 1.518(9) 2_556 ? Cl1 O2 1.518(9) . ? O2 O3 1.71(2) . ? O3 O3 1.34(4) 2_556 ? O3 O4 1.54(3) 2_556 ? O4 O3 1.54(3) 2_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N1 172.6(3) . 2_556 ? C5 S1 C6 103.2(4) . . ? C5 N1 C1 118.3(5) . . ? C5 N1 Ag1 118.1(4) . . ? C1 N1 Ag1 123.3(4) . . ? N1 C1 C2 122.4(7) . . ? N1 C1 H1 118.8 . . ? C2 C1 H1 118.8 . . ? C3 C2 C1 119.0(9) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C2 C3 C4 120.4(8) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C3 C4 C5 117.7(8) . . ? C3 C4 H4 121.2 . . ? C5 C4 H4 121.2 . . ? N1 C5 C4 122.3(7) . . ? N1 C5 S1 114.7(4) . . ? C4 C5 S1 123.0(6) . . ? C7 C6 S1 112.4(5) . . ? C7 C6 H6A 109.1 . . ? S1 C6 H6A 109.1 . . ? C7 C6 H6B 109.1 . . ? S1 C6 H6B 109.1 . . ? H6A C6 H6B 107.9 . . ? C6 C7 C8 108.2(8) . . ? C6 C7 H7A 110.1 . . ? C8 C7 H7A 110.1 . . ? C6 C7 H7B 110.1 . . ? C8 C7 H7B 110.1 . . ? H7A C7 H7B 108.4 . . ? C8 C8 C7 116.1(15) 7_567 . ? C8 C8 H8A 108.3 7_567 . ? C7 C8 H8A 108.3 . . ? C8 C8 H8B 108.3 7_567 . ? C7 C8 H8B 108.3 . . ? H8A C8 H8B 107.4 . . ? O1 Cl1 O3 147.3(8) . 2_556 ? O1 Cl1 O3 147.3(8) . . ? O3 Cl1 O3 65.4(16) 2_556 . ? O1 Cl1 O4 85.7(12) . 2_556 ? O3 Cl1 O4 120.0(17) 2_556 2_556 ? O3 Cl1 O4 68.0(14) . 2_556 ? O1 Cl1 O4 85.7(12) . . ? O3 Cl1 O4 68.0(14) 2_556 . ? O3 Cl1 O4 120.0(17) . . ? O4 Cl1 O4 171(2) 2_556 . ? O1 Cl1 O2 88.2(5) . 2_556 ? O3 Cl1 O2 75.6(11) 2_556 2_556 ? O3 Cl1 O2 107.5(12) . 2_556 ? O4 Cl1 O2 84.7(9) 2_556 2_556 ? O4 Cl1 O2 95.0(9) . 2_556 ? O1 Cl1 O2 88.2(5) . . ? O3 Cl1 O2 107.5(12) 2_556 . ? O3 Cl1 O2 75.6(11) . . ? O4 Cl1 O2 95.0(9) 2_556 . ? O4 Cl1 O2 84.7(9) . . ? O2 Cl1 O2 176.4(9) 2_556 . ? Cl1 O2 O3 44.9(6) . . ? Cl1 O3 O3 57.3(8) . 2_556 ? Cl1 O3 O4 63.5(11) . 2_556 ? O3 O3 O4 110.1(19) 2_556 2_556 ? Cl1 O3 O2 59.6(9) . . ? O3 O3 O2 93(2) 2_556 . ? O4 O3 O2 85.9(10) 2_556 . ? Cl1 O4 O3 48.5(11) . 2_556 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Ag1 N1 C5 21.7(4) 2_556 . . . ? N1 Ag1 N1 C1 -150.9(5) 2_556 . . . ? C5 N1 C1 C2 -2.7(9) . . . . ? Ag1 N1 C1 C2 170.0(5) . . . . ? N1 C1 C2 C3 2.0(12) . . . . ? C1 C2 C3 C4 0.2(14) . . . . ? C2 C3 C4 C5 -1.5(14) . . . . ? C1 N1 C5 C4 1.3(9) . . . . ? Ag1 N1 C5 C4 -171.7(5) . . . . ? C1 N1 C5 S1 -177.8(4) . . . . ? Ag1 N1 C5 S1 9.2(5) . . . . ? C3 C4 C5 N1 0.7(11) . . . . ? C3 C4 C5 S1 179.7(6) . . . . ? C6 S1 C5 N1 -139.4(5) . . . . ? C6 S1 C5 C4 41.5(7) . . . . ? C5 S1 C6 C7 62.4(8) . . . . ? S1 C6 C7 C8 171.4(9) . . . . ? C6 C7 C8 C8 166.9(19) . . . 7_567 ? O1 Cl1 O2 O3 151.3(10) . . . . ? O3 Cl1 O2 O3 -58(2) 2_556 . . . ? O4 Cl1 O2 O3 65.8(13) 2_556 . . . ? O4 Cl1 O2 O3 -122.8(18) . . . . ? O2 Cl1 O2 O3 151.3(10) 2_556 . . . ? O1 Cl1 O3 O3 180.000(10) . . . 2_556 ? O4 Cl1 O3 O3 141(3) 2_556 . . 2_556 ? O4 Cl1 O3 O3 -42(3) . . . 2_556 ? O2 Cl1 O3 O3 64(2) 2_556 . . 2_556 ? O2 Cl1 O3 O3 -117(2) . . . 2_556 ? O1 Cl1 O3 O4 39(3) . . . 2_556 ? O3 Cl1 O3 O4 -141(3) 2_556 . . 2_556 ? O4 Cl1 O3 O4 176.6(10) . . . 2_556 ? O2 Cl1 O3 O4 -76.6(11) 2_556 . . 2_556 ? O2 Cl1 O3 O4 101.6(10) . . . 2_556 ? O1 Cl1 O3 O2 -63(2) . . . . ? O3 Cl1 O3 O2 117(2) 2_556 . . . ? O4 Cl1 O3 O2 -101.6(10) 2_556 . . . ? O4 Cl1 O3 O2 75.0(14) . . . . ? O2 Cl1 O3 O2 -178.2(5) 2_556 . . . ? Cl1 O2 O3 O3 48.5(11) . . . 2_556 ? Cl1 O2 O3 O4 -61.5(12) . . . 2_556 ? O1 Cl1 O4 O3 -160.1(12) . . . 2_556 ? O3 Cl1 O4 O3 41(2) . . . 2_556 ? O4 Cl1 O4 O3 -160.1(12) 2_556 . . 2_556 ? O2 Cl1 O4 O3 -72.2(12) 2_556 . . 2_556 ? O2 Cl1 O4 O3 111.3(13) . . . 2_556 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.375 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.060