data_1100702 _chemical_formula_sum 'C18 H18 Ag Cl N4 O4 S2' _chemical_formula_weight 561.80 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.371(5) _cell_length_b 10.844(5) _cell_length_c 13.407(5) _cell_angle_alpha 66.954(5) _cell_angle_beta 80.260(5) _cell_angle_gamma 73.600(5) _cell_volume 1072.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4302 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 26.45 _exptl_crystal_description irregular-block _exptl_crystal_colour 'pale-yellow' _exptl_crystal_size_max 0.84 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.741 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 564 _exptl_absorpt_coefficient_mu 1.293 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5003 _exptl_absorpt_correction_T_max 0.7622 _exptl_absorpt_process_details 'SADABS (sheldrick 1996)' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _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_% none _diffrn_reflns_number 13364 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0174 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 26.45 _reflns_number_total 4302 _reflns_number_gt 3983 _reflns_threshold_expression >2sigma(I) _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^)+(0.0528P)^2^+0.7913P] 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 4302 _refine_ls_number_parameters 294 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0331 _refine_ls_R_factor_gt 0.0310 _refine_ls_wR_factor_ref 0.0865 _refine_ls_wR_factor_gt 0.0851 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.05356(2) 0.80167(2) 0.306790(15) 0.04381(9) Uani 1 1 d . . . Cl1 Cl 0.43093(7) 1.19224(7) 0.19462(5) 0.03960(15) Uani 1 1 d . . . O11 O 0.2576(4) 1.2029(6) 0.1881(4) 0.1363(19) Uani 1 1 d . . . O12 O 0.4449(7) 1.2256(5) 0.2833(3) 0.0939(15) Uani 0.844(6) 1 d P . . O13 O 0.5055(5) 1.0428(4) 0.2280(3) 0.0778(11) Uani 0.844(6) 1 d P . . O14 O 0.5033(5) 1.2668(4) 0.0958(3) 0.0869(13) Uani 0.844(6) 1 d P . . O21 O 0.404(3) 1.1069(19) 0.1636(18) 0.073(6) Uani 0.156(6) 1 d P . . O22 O 0.310(3) 1.284(2) 0.226(3) 0.110(12) Uani 0.156(6) 1 d P . . O23 O 0.596(4) 1.154(3) 0.232(2) 0.118(9) Uiso 0.156(6) 1 d P . . S1 S -0.21172(7) 0.75228(6) 0.44071(5) 0.03230(14) Uani 1 1 d . . . S2 S 0.35235(7) 0.74892(7) 0.20844(5) 0.03720(15) Uani 1 1 d . . . N1 N 0.1732(2) 0.6277(2) 0.50164(17) 0.0315(4) Uani 1 1 d . . . N2 N 0.0118(2) 0.95421(19) 0.41412(16) 0.0315(4) Uani 1 1 d . . . N3 N 0.0288(3) 0.6446(2) 0.20838(18) 0.0366(5) Uani 1 1 d . . . N4 N 0.0172(3) 0.9597(2) 0.11120(16) 0.0340(4) Uani 1 1 d . . . C1 C 0.3271(3) 0.6356(3) 0.5116(2) 0.0359(5) Uani 1 1 d . . . H1 H 0.4101 0.6244 0.4580 0.043 Uiso 1 1 calc R . . C2 C 0.3688(3) 0.6594(3) 0.5969(2) 0.0393(6) Uani 1 1 d . . . H2 H 0.4771 0.6636 0.6004 0.047 Uiso 1 1 calc R . . C3 C 0.2463(4) 0.6769(3) 0.6770(2) 0.0426(6) Uani 1 1 d . . . H3 H 0.2702 0.6938 0.7351 0.051 Uiso 1 1 calc R . . C4 C 0.0866(3) 0.6684(3) 0.6684(2) 0.0358(5) Uani 1 1 d . . . H4 H 0.0020 0.6789 0.7213 0.043 Uiso 1 1 calc R . . C5 C 0.0544(3) 0.6440(2) 0.57978(18) 0.0274(4) Uani 1 1 d . . . C6 C -0.1184(3) 0.6339(2) 0.5674(2) 0.0320(5) Uani 1 1 d . . . H6A H -0.1924 0.6504 0.6272 0.038 Uiso 1 1 calc R . . H6B H -0.1114 0.5404 0.5737 0.038 Uiso 1 1 calc R . . C7 C -0.2715(3) 0.9141(3) 0.4633(2) 0.0353(5) Uani 1 1 d . . . H7A H -0.3275 0.9856 0.4008 0.042 Uiso 1 1 calc R . . H7B H -0.3508 0.9053 0.5260 0.042 Uiso 1 1 calc R . . C8 C -0.1272(3) 0.9591(2) 0.48163(19) 0.0304(5) Uani 1 1 d . . . C9 C 0.1368(3) 0.9952(2) 0.4332(2) 0.0320(5) Uani 1 1 d . . . H9 H 0.2339 0.9930 0.3878 0.038 Uiso 1 1 calc R . . C10 C -0.1252(3) 0.6606(3) 0.1814(2) 0.0426(6) Uani 1 1 d . . . H10 H -0.2138 0.6672 0.2327 0.051 Uiso 1 1 calc R . . C11 C -0.1594(4) 0.6679(3) 0.0820(3) 0.0494(7) Uani 1 1 d . . . H11 H -0.2683 0.6805 0.0663 0.059 Uiso 1 1 calc R . . C12 C -0.0282(5) 0.6562(4) 0.0065(3) 0.0626(9) Uani 1 1 d . . . H12 H -0.0470 0.6612 -0.0616 0.075 Uiso 1 1 calc R . . C13 C 0.1325(4) 0.6366(3) 0.0333(2) 0.0507(7) Uani 1 1 d . . . H13 H 0.2230 0.6262 -0.0161 0.061 Uiso 1 1 calc R . . C14 C 0.1568(3) 0.6328(2) 0.1341(2) 0.0338(5) Uani 1 1 d . . . C15 C 0.3299(3) 0.6152(3) 0.1658(2) 0.0407(6) Uani 1 1 d . . . H15A H 0.4089 0.6123 0.1044 0.049 Uiso 1 1 calc R . . H15B H 0.3596 0.5269 0.2246 0.049 Uiso 1 1 calc R . . C16 C 0.3241(3) 0.8990(3) 0.0841(2) 0.0370(5) Uani 1 1 d . . . H16A H 0.3506 0.9735 0.0959 0.044 Uiso 1 1 calc R . . H16B H 0.4040 0.8776 0.0283 0.044 Uiso 1 1 calc R . . C17 C 0.1518(3) 0.9506(2) 0.04141(19) 0.0304(5) Uani 1 1 d . . . C18 C -0.1332(3) 1.0092(2) 0.06900(19) 0.0348(5) Uani 1 1 d . . . H18 H -0.2284 1.0167 0.1154 0.042 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.03737(13) 0.07352(17) 0.02544(12) -0.02329(10) 0.00675(8) -0.01811(10) Cl1 0.0323(3) 0.0612(4) 0.0290(3) -0.0236(3) 0.0005(2) -0.0078(3) O11 0.0536(18) 0.215(5) 0.102(3) -0.020(3) -0.0216(19) -0.019(3) O12 0.126(4) 0.131(3) 0.065(2) -0.064(2) 0.012(2) -0.061(3) O13 0.076(2) 0.068(2) 0.083(3) -0.0320(18) 0.014(2) -0.0129(17) O14 0.095(3) 0.089(2) 0.0503(18) -0.0132(16) 0.0416(17) -0.0271(19) O21 0.086(13) 0.064(11) 0.112(15) -0.070(12) 0.009(11) -0.036(10) O22 0.097(17) 0.110(16) 0.17(3) -0.121(19) 0.097(18) -0.052(14) S1 0.0258(3) 0.0461(3) 0.0311(3) -0.0194(2) 0.0004(2) -0.0114(2) S2 0.0281(3) 0.0574(4) 0.0253(3) -0.0107(3) -0.0023(2) -0.0149(3) N1 0.0275(9) 0.0326(10) 0.0316(10) -0.0127(8) -0.0018(8) -0.0018(7) N2 0.0312(10) 0.0272(9) 0.0308(10) -0.0096(8) 0.0062(8) -0.0051(8) N3 0.0325(10) 0.0402(11) 0.0347(11) -0.0092(9) -0.0023(8) -0.0112(9) N4 0.0368(11) 0.0336(10) 0.0262(9) -0.0098(8) 0.0063(8) -0.0066(8) C1 0.0255(11) 0.0389(12) 0.0381(13) -0.0132(10) -0.0009(10) -0.0015(9) C2 0.0305(12) 0.0434(13) 0.0403(14) -0.0091(11) -0.0091(10) -0.0081(10) C3 0.0497(15) 0.0485(14) 0.0334(13) -0.0139(11) -0.0098(11) -0.0145(12) C4 0.0393(13) 0.0391(12) 0.0282(12) -0.0121(10) 0.0029(10) -0.0115(10) C5 0.0280(11) 0.0231(10) 0.0280(11) -0.0074(8) -0.0007(8) -0.0048(8) C6 0.0306(11) 0.0314(11) 0.0326(12) -0.0105(9) 0.0040(9) -0.0105(9) C7 0.0241(11) 0.0372(12) 0.0400(13) -0.0141(10) 0.0005(9) -0.0020(9) C8 0.0273(11) 0.0232(10) 0.0333(12) -0.0073(9) 0.0029(9) -0.0022(8) C9 0.0286(11) 0.0272(10) 0.0354(12) -0.0118(9) 0.0088(9) -0.0054(9) C10 0.0349(13) 0.0405(13) 0.0503(16) -0.0105(12) -0.0062(11) -0.0128(11) C11 0.0515(16) 0.0427(14) 0.0584(18) -0.0122(13) -0.0225(14) -0.0157(12) C12 0.087(3) 0.068(2) 0.0440(17) -0.0202(15) -0.0195(17) -0.0266(19) C13 0.0618(18) 0.0545(17) 0.0402(15) -0.0217(13) 0.0030(13) -0.0180(14) C14 0.0389(13) 0.0253(10) 0.0338(12) -0.0062(9) -0.0013(10) -0.0095(9) C15 0.0322(12) 0.0376(13) 0.0433(14) -0.0081(11) 0.0010(11) -0.0064(10) C16 0.0337(12) 0.0420(13) 0.0344(13) -0.0103(10) 0.0064(10) -0.0181(10) C17 0.0342(12) 0.0244(10) 0.0300(11) -0.0086(9) 0.0052(9) -0.0091(9) C18 0.0351(12) 0.0344(12) 0.0270(11) -0.0089(9) 0.0087(9) -0.0061(9) _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 N2 2.509(2) . ? Ag1 N4 2.523(2) . ? Ag1 N3 2.596(2) . ? Ag1 S2 2.6436(14) . ? Ag1 S1 2.6480(12) . ? Cl1 O21 1.237(12) . ? Cl1 O22 1.348(16) . ? Cl1 O14 1.393(3) . ? Cl1 O12 1.403(3) . ? Cl1 O11 1.437(4) . ? Cl1 O23 1.44(3) . ? Cl1 O13 1.474(4) . ? O11 O22 1.37(2) . ? O11 O21 1.451(19) . ? O12 O22 1.33(3) . ? O12 O23 1.50(3) . ? O13 O21 1.18(2) . ? O13 O23 1.61(3) . ? S1 C7 1.814(3) . ? S1 C6 1.822(3) . ? S2 C16 1.810(3) . ? S2 C15 1.818(3) . ? N1 C5 1.346(3) . ? N1 C1 1.347(3) . ? N2 C9 1.342(3) . ? N2 C8 1.350(3) . ? N3 C10 1.344(3) . ? N3 C14 1.348(3) . ? N4 C17 1.345(3) . ? N4 C18 1.347(3) . ? C1 C2 1.384(4) . ? C2 C3 1.385(4) . ? C3 C4 1.393(4) . ? C4 C5 1.396(3) . ? C5 C6 1.522(3) . ? C7 C8 1.511(3) . ? C8 C9 1.395(3) 2_576 ? C9 C8 1.395(3) 2_576 ? C10 C11 1.378(4) . ? C11 C12 1.376(5) . ? C12 C13 1.388(5) . ? C13 C14 1.383(4) . ? C14 C15 1.519(4) . ? C16 C17 1.514(4) . ? C17 C18 1.393(3) 2_575 ? C18 C17 1.393(3) 2_575 ? 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 N2 Ag1 N4 106.47(7) . . ? N2 Ag1 N3 167.51(7) . . ? N4 Ag1 N3 75.20(7) . . ? N2 Ag1 S2 116.73(5) . . ? N4 Ag1 S2 75.80(5) . . ? N3 Ag1 S2 75.75(5) . . ? N2 Ag1 S1 75.13(5) . . ? N4 Ag1 S1 119.92(6) . . ? N3 Ag1 S1 93.21(5) . . ? S2 Ag1 S1 158.33(3) . . ? O21 Cl1 O22 124.1(15) . . ? O21 Cl1 O14 96.2(10) . . ? O22 Cl1 O14 106.8(11) . . ? O21 Cl1 O12 146.9(11) . . ? O22 Cl1 O12 57.7(15) . . ? O14 Cl1 O12 115.4(3) . . ? O21 Cl1 O11 65.2(10) . . ? O22 Cl1 O11 59.0(12) . . ? O14 Cl1 O11 112.1(3) . . ? O12 Cl1 O11 108.1(3) . . ? O21 Cl1 O23 113.0(16) . . ? O22 Cl1 O23 119.2(18) . . ? O14 Cl1 O23 84.6(12) . . ? O12 Cl1 O23 63.5(12) . . ? O11 Cl1 O23 163.3(12) . . ? O21 Cl1 O13 50.7(11) . . ? O22 Cl1 O13 141.1(11) . . ? O14 Cl1 O13 112.0(2) . . ? O12 Cl1 O13 104.8(3) . . ? O11 Cl1 O13 103.4(3) . . ? O23 Cl1 O13 67.1(11) . . ? O22 O11 Cl1 57.3(9) . . ? O22 O11 O21 107.9(12) . . ? Cl1 O11 O21 50.7(6) . . ? O22 O12 Cl1 59.1(7) . . ? O22 O12 O23 116.6(13) . . ? Cl1 O12 O23 59.5(11) . . ? O21 O13 Cl1 54.2(6) . . ? O21 O13 O23 105.3(13) . . ? Cl1 O13 O23 55.4(10) . . ? O13 O21 Cl1 75.1(11) . . ? O13 O21 O11 120.1(14) . . ? Cl1 O21 O11 64.1(7) . . ? O12 O22 Cl1 63.2(12) . . ? O12 O22 O11 116.7(16) . . ? Cl1 O22 O11 63.7(7) . . ? Cl1 O23 O12 57.0(11) . . ? Cl1 O23 O13 57.4(11) . . ? O12 O23 O13 94.3(16) . . ? C7 S1 C6 101.34(12) . . ? C7 S1 Ag1 97.09(8) . . ? C6 S1 Ag1 102.32(8) . . ? C16 S2 C15 102.19(13) . . ? C16 S2 Ag1 98.93(9) . . ? C15 S2 Ag1 99.52(9) . . ? C5 N1 C1 117.5(2) . . ? C9 N2 C8 116.9(2) . . ? C9 N2 Ag1 123.08(15) . . ? C8 N2 Ag1 116.81(16) . . ? C10 N3 C14 117.7(2) . . ? C10 N3 Ag1 115.66(18) . . ? C14 N3 Ag1 112.32(16) . . ? C17 N4 C18 116.9(2) . . ? C17 N4 Ag1 116.56(16) . . ? C18 N4 Ag1 121.75(15) . . ? N1 C1 C2 123.8(2) . . ? C1 C2 C3 118.7(2) . . ? C2 C3 C4 118.4(2) . . ? C3 C4 C5 119.5(2) . . ? N1 C5 C4 122.2(2) . . ? N1 C5 C6 116.6(2) . . ? C4 C5 C6 121.1(2) . . ? C5 C6 S1 115.61(16) . . ? C8 C7 S1 114.19(16) . . ? N2 C8 C9 120.3(2) . 2_576 ? N2 C8 C7 118.8(2) . . ? C9 C8 C7 120.8(2) 2_576 . ? N2 C9 C8 122.7(2) . 2_576 ? N3 C10 C11 123.8(3) . . ? C12 C11 C10 118.2(3) . . ? C11 C12 C13 119.1(3) . . ? C14 C13 C12 119.3(3) . . ? N3 C14 C13 121.9(3) . . ? N3 C14 C15 116.9(2) . . ? C13 C14 C15 121.2(3) . . ? C14 C15 S2 115.20(18) . . ? C17 C16 S2 116.11(16) . . ? N4 C17 C18 120.5(2) . 2_575 ? N4 C17 C16 119.1(2) . . ? C18 C17 C16 120.4(2) 2_575 . ? N4 C18 C17 122.6(2) . 2_575 ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 26.45 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 0.634 _refine_diff_density_min -0.819 _refine_diff_density_rms 0.080