Supplementary Material (ESI) for CrystEngComm This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Xianhe Bu' 'Wei Chen' 'Miao Du' 'Thomas C. W. Mak' 'Ruo-Hua Zhang' _publ_contact_author_name 'Prof Xianhe Bu' _publ_contact_author_address ; Department of Chemistry Nankai University Tianjin 300071 CHINA ; _publ_contact_author_email BUXH@NANKAI.EDU.CN _publ_requested_journal 'Cryst Eng. Comm.' _publ_section_title ; Modifying silver(I) coordination frameworks containing a flexible dithioether ligand by variation of counter-anions ; data_1 _database_code_CSD 204846 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H22 Ag Cl N0 O4 S2' _chemical_formula_weight 509.80 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' Cl Cl 0.1484 0.1585 '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 10.0506(15) _cell_length_b 10.3341(14) _cell_length_c 11.1873(16) _cell_angle_alpha 66.406(3) _cell_angle_beta 89.958(3) _cell_angle_gamma 71.145(2) _cell_volume 996.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.699 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 516 _exptl_absorpt_coefficient_mu 1.375 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.7249 _exptl_absorpt_correction_T_max 0.7705 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 4111 _diffrn_reflns_av_R_equivalents 0.0186 _diffrn_reflns_av_sigmaI/netI 0.0504 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 26.41 _reflns_number_total 3568 _reflns_number_gt 2280 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0800P)^2^+0.1430P] 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 3568 _refine_ls_number_parameters 223 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0899 _refine_ls_R_factor_gt 0.0543 _refine_ls_wR_factor_ref 0.1404 _refine_ls_wR_factor_gt 0.1229 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.948 _refine_ls_shift/su_max 0.000 _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 0.44628(5) 0.32466(6) 0.43874(5) 0.0658(2) Uani 1 1 d . . . S1 S 0.18554(15) 0.37000(17) 0.39835(14) 0.0528(4) Uani 1 1 d . . . S2 S 0.63568(14) 0.08495(16) 0.45612(14) 0.0490(3) Uani 1 1 d . . . C1 C 0.6457(5) 0.1078(6) 0.2900(5) 0.0438(12) Uani 1 1 d . . . C2 C 0.8041(6) 0.0893(7) 0.5078(6) 0.0549(14) Uani 1 1 d . . . H2A H 0.8789 -0.0053 0.5232 0.066 Uiso 1 1 calc R . . H2B H 0.8253 0.1698 0.4380 0.066 Uiso 1 1 calc R . . C3 C 0.1465(6) 0.6791(7) 0.2423(6) 0.0489(12) Uani 1 1 d . . . H3A H 0.2432 0.6588 0.2766 0.059 Uiso 1 1 calc R . . H3B H 0.1490 0.6603 0.1639 0.059 Uiso 1 1 calc R . . C4 C 0.0848(6) 0.5709(7) 0.3471(7) 0.0550(14) Uani 1 1 d . . . H4A H -0.0119 0.5923 0.3119 0.066 Uiso 1 1 calc R . . H4B H 0.0809 0.5920 0.4243 0.066 Uiso 1 1 calc R . . C6 C 0.1566(6) 0.3428(6) 0.2560(6) 0.0511(13) Uani 1 1 d . . . C7 C 0.8013(6) 0.1140(7) 0.6321(6) 0.0550(14) Uani 1 1 d . . . H7A H 0.7758 0.0362 0.7008 0.066 Uiso 1 1 calc R . . H7B H 0.7296 0.2109 0.6155 0.066 Uiso 1 1 calc R . . C8 C 0.6403(7) -0.0121(7) 0.2618(6) 0.0595(15) Uani 1 1 d . . . H8A H 0.6407 -0.1018 0.3291 0.071 Uiso 1 1 calc R . . C9 C 0.0597(7) 0.8407(8) 0.2063(6) 0.0611(15) Uani 1 1 d . . . H9A H -0.0369 0.8595 0.1728 0.073 Uiso 1 1 calc R . . H9B H 0.0974 0.9036 0.1354 0.073 Uiso 1 1 calc R . . C11 C 0.9445(6) 0.1103(7) 0.6786(6) 0.0551(14) Uani 1 1 d . . . H11A H 0.9765 0.1767 0.6051 0.066 Uiso 1 1 calc R . . H11B H 1.0129 0.0087 0.7074 0.066 Uiso 1 1 calc R . . C12 C 0.2634(7) 0.3227(10) 0.1767(7) 0.075(2) Uani 1 1 d . . . H12A H 0.3492 0.3312 0.1962 0.090 Uiso 1 1 calc R . . C13 C 0.6521(7) 0.2339(8) 0.1903(7) 0.0658(17) Uani 1 1 d . . . H13A H 0.6579 0.3128 0.2077 0.079 Uiso 1 1 calc R . . C16 C 0.6388(8) 0.1303(11) 0.0362(7) 0.074(2) Uani 1 1 d . . . H16A H 0.6345 0.1399 -0.0501 0.089 Uiso 1 1 calc R . . C18 C 0.0294(8) 0.3347(9) 0.2219(7) 0.0694(18) Uani 1 1 d . . . H18A H -0.0441 0.3489 0.2710 0.083 Uiso 1 1 calc R . . C20 C 0.6343(8) 0.0061(9) 0.1323(8) 0.0693(18) Uani 1 1 d . . . H20A H 0.6269 -0.0708 0.1125 0.083 Uiso 1 1 calc R . . C21 C 0.0108(11) 0.3049(9) 0.1120(9) 0.084(3) Uani 1 1 d . . . H21A H -0.0759 0.3015 0.0873 0.100 Uiso 1 1 calc R . . C22 C 0.6498(8) 0.2457(10) 0.0624(7) 0.079(2) Uani 1 1 d . . . H22A H 0.6558 0.3317 -0.0055 0.094 Uiso 1 1 calc R . . C23 C 0.1151(11) 0.2820(10) 0.0448(10) 0.094(3) Uani 1 1 d . . . H23A H 0.1019 0.2583 -0.0251 0.113 Uiso 1 1 calc R . . C25 C 0.2447(9) 0.2916(12) 0.0733(10) 0.100(3) Uani 1 1 d . . . H25A H 0.3167 0.2770 0.0226 0.120 Uiso 1 1 calc R . . Cl1 Cl 0.3846(2) 0.4245(2) 0.69211(19) 0.0778(5) Uani 1 1 d D . . O11 O 0.4625(10) 0.2962(8) 0.6728(10) 0.136(3) Uani 1 1 d D . . O12 O 0.314(2) 0.370(2) 0.8051(13) 0.250 Uiso 1 1 d D . . O13 O 0.4768(10) 0.4694(8) 0.7481(8) 0.135(3) Uani 1 1 d D . . O14 O 0.2868(18) 0.5455(18) 0.5811(14) 0.250 Uiso 1 1 d 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 0.0446(3) 0.0880(4) 0.0737(4) -0.0518(3) 0.0031(2) -0.0117(2) S1 0.0470(7) 0.0560(8) 0.0523(8) -0.0221(7) 0.0047(6) -0.0155(6) S2 0.0466(7) 0.0560(8) 0.0544(8) -0.0306(7) 0.0080(6) -0.0211(6) C1 0.042(3) 0.046(3) 0.049(3) -0.024(3) 0.005(2) -0.016(2) C2 0.040(3) 0.068(4) 0.072(4) -0.049(3) 0.006(2) -0.013(3) C3 0.046(3) 0.058(3) 0.053(3) -0.033(3) 0.008(2) -0.018(2) C4 0.036(3) 0.063(4) 0.069(4) -0.033(3) 0.016(2) -0.013(2) C6 0.045(3) 0.040(3) 0.064(4) -0.021(3) 0.000(2) -0.011(2) C7 0.042(3) 0.063(4) 0.065(4) -0.038(3) 0.001(2) -0.011(3) C8 0.074(4) 0.052(3) 0.059(4) -0.030(3) -0.001(3) -0.023(3) C9 0.057(3) 0.072(4) 0.050(3) -0.024(3) -0.008(3) -0.019(3) C11 0.043(3) 0.053(3) 0.061(3) -0.028(3) -0.001(2) -0.002(2) C12 0.043(3) 0.113(6) 0.079(5) -0.062(5) -0.003(3) -0.011(3) C13 0.068(4) 0.067(4) 0.080(5) -0.042(4) 0.017(3) -0.031(3) C16 0.063(4) 0.104(6) 0.056(4) -0.043(5) 0.006(3) -0.020(4) C18 0.066(4) 0.073(4) 0.064(4) -0.014(4) 0.003(3) -0.038(3) C20 0.078(4) 0.078(5) 0.076(5) -0.049(4) 0.015(4) -0.037(4) C21 0.089(6) 0.075(5) 0.085(5) -0.023(4) -0.035(5) -0.039(4) C22 0.075(5) 0.091(5) 0.056(4) -0.014(4) 0.015(3) -0.033(4) C23 0.098(7) 0.077(5) 0.101(6) -0.049(5) -0.034(6) -0.009(5) C25 0.072(5) 0.131(7) 0.099(6) -0.081(6) -0.016(4) 0.003(5) Cl1 0.0806(11) 0.0790(12) 0.0796(12) -0.0422(10) 0.0043(9) -0.0242(9) O11 0.138(7) 0.099(5) 0.182(8) -0.071(5) 0.035(6) -0.041(5) O13 0.202(9) 0.083(4) 0.121(6) -0.057(4) -0.024(6) -0.031(5) _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 O11 2.515(10) . ? Ag1 S1 2.5159(15) . ? Ag1 S2 2.5230(15) . ? S1 C6 1.764(6) . ? S1 C4 1.831(6) . ? S2 C1 1.784(5) . ? S2 C2 1.809(6) . ? C1 C13 1.356(9) . ? C1 C8 1.412(8) . ? C2 C7 1.510(8) . ? C3 C9 1.494(9) . ? C3 C4 1.551(9) . ? C6 C18 1.372(9) . ? C6 C12 1.409(10) . ? C7 C11 1.513(8) . ? C8 C20 1.383(10) . ? C9 C11 1.558(9) 2_666 ? C11 C9 1.558(9) 2_666 ? C12 C25 1.345(11) . ? C13 C22 1.385(11) . ? C16 C20 1.318(11) . ? C16 C22 1.373(13) . ? C18 C21 1.408(12) . ? C21 C23 1.304(15) . ? C23 C25 1.385(14) . ? Cl1 O11 1.405(7) . ? Cl1 O13 1.406(7) . ? Cl1 O14 1.427(9) . ? Cl1 O12 1.454(9) . ? 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 O11 Ag1 S1 98.5(2) . . ? O11 Ag1 S2 102.56(17) . . ? S1 Ag1 S2 122.04(5) . . ? C6 S1 C4 103.2(3) . . ? C6 S1 Ag1 107.0(2) . . ? C4 S1 Ag1 108.9(2) . . ? C1 S2 C2 103.3(3) . . ? C1 S2 Ag1 105.05(18) . . ? C2 S2 Ag1 106.90(19) . . ? C13 C1 C8 118.9(5) . . ? C13 C1 S2 124.2(4) . . ? C8 C1 S2 116.8(4) . . ? C7 C2 S2 111.3(4) . . ? C9 C3 C4 111.7(5) . . ? C3 C4 S1 114.7(4) . . ? C18 C6 C12 117.6(6) . . ? C18 C6 S1 120.4(5) . . ? C12 C6 S1 121.9(5) . . ? C2 C7 C11 111.1(5) . . ? C20 C8 C1 118.9(6) . . ? C3 C9 C11 114.8(5) . 2_666 ? C7 C11 C9 112.7(5) . 2_666 ? C25 C12 C6 121.9(7) . . ? C1 C13 C22 120.2(7) . . ? C20 C16 C22 120.6(6) . . ? C6 C18 C21 119.7(8) . . ? C16 C20 C8 121.3(6) . . ? C23 C21 C18 120.0(7) . . ? C16 C22 C13 119.9(7) . . ? C21 C23 C25 122.7(8) . . ? C12 C25 C23 118.0(9) . . ? O11 Cl1 O13 110.0(6) . . ? O11 Cl1 O14 115.7(9) . . ? O13 Cl1 O14 113.5(9) . . ? O11 Cl1 O12 105.3(10) . . ? O13 Cl1 O12 98.8(9) . . ? O14 Cl1 O12 111.8(11) . . ? Cl1 O11 Ag1 116.1(5) . . ? _diffrn_measured_fraction_theta_max 0.874 _diffrn_reflns_theta_full 26.41 _diffrn_measured_fraction_theta_full 0.874 _refine_diff_density_max 0.938 _refine_diff_density_min -0.391 _refine_diff_density_rms 0.088 ############################# data_2 _database_code_CSD 204847 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H22 Ag N O3 S2' _chemical_formula_weight 472.36 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' Ag Ag -0.8971 1.1015 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 12.5416(7) _cell_length_b 9.1826(5) _cell_length_c 17.4612(10) _cell_angle_alpha 90.00 _cell_angle_beta 99.5730(10) _cell_angle_gamma 90.00 _cell_volume 1982.91(19) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.582 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 1.243 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 7912 _diffrn_reflns_av_R_equivalents 0.0171 _diffrn_reflns_av_sigmaI/netI 0.0171 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 25.03 _reflns_number_total 3499 _reflns_number_gt 3101 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0423P)^2^+0.5193P] 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 3499 _refine_ls_number_parameters 226 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0294 _refine_ls_R_factor_gt 0.0252 _refine_ls_wR_factor_ref 0.0731 _refine_ls_wR_factor_gt 0.0698 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.002 _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 0.919326(16) 1.03950(2) 0.084143(11) 0.05450(10) Uani 1 1 d . . . N1 N 1.16750(16) 0.9904(2) 0.11460(12) 0.0464(5) Uani 1 1 d . . . O1 O 1.09962(15) 1.0324(2) 0.05706(10) 0.0647(6) Uani 1 1 d . . . O2 O 1.26114(18) 0.9672(3) 0.10625(16) 0.0871(7) Uani 1 1 d . . . O3 O 1.13605(19) 0.9761(3) 0.17740(11) 0.0718(6) Uani 1 1 d . . . S1 S 0.90897(5) 0.77931(7) 0.13479(3) 0.04549(15) Uani 1 1 d . . . S2 S 0.82101(5) 1.26467(6) 0.10436(3) 0.04240(14) Uani 1 1 d . . . C1 C 0.7723(2) 0.7230(2) 0.10776(13) 0.0442(5) Uani 1 1 d . . . C2 C 0.7154(2) 0.6476(3) 0.15711(16) 0.0570(6) Uani 1 1 d . . . H2A H 0.7484 0.6243 0.2073 0.068 Uiso 1 1 calc R . . C3 C 0.6096(3) 0.6076(4) 0.1310(2) 0.0709(8) Uani 1 1 d . . . H3A H 0.5713 0.5582 0.1641 0.085 Uiso 1 1 calc R . . C4 C 0.5605(3) 0.6396(4) 0.0575(2) 0.0796(10) Uani 1 1 d . . . H4A H 0.4884 0.6149 0.0412 0.096 Uiso 1 1 calc R . . C5 C 0.6177(3) 0.7086(4) 0.00720(19) 0.0755(9) Uani 1 1 d . . . H5A H 0.5852 0.7263 -0.0438 0.091 Uiso 1 1 calc R . . C6 C 0.7232(3) 0.7517(3) 0.03219(15) 0.0589(7) Uani 1 1 d . . . H6A H 0.7613 0.7999 -0.0016 0.071 Uiso 1 1 calc R . . C7 C 0.70110(18) 1.1965(2) 0.13429(12) 0.0398(5) Uani 1 1 d . . . C8 C 0.6390(2) 1.0898(3) 0.09236(15) 0.0500(6) Uani 1 1 d . . . H8A H 0.6587 1.0526 0.0472 0.060 Uiso 1 1 calc R . . C9 C 0.5475(2) 1.0390(3) 0.11799(19) 0.0635(7) Uani 1 1 d . . . H9A H 0.5057 0.9670 0.0901 0.076 Uiso 1 1 calc R . . C10 C 0.5180(3) 1.0940(4) 0.18456(18) 0.0688(8) Uani 1 1 d . . . H10A H 0.4554 1.0610 0.2009 0.083 Uiso 1 1 calc R . . C11 C 0.5808(3) 1.1977(4) 0.22677(17) 0.0685(8) Uani 1 1 d . . . H11A H 0.5615 1.2328 0.2725 0.082 Uiso 1 1 calc R . . C12 C 0.6729(2) 1.2510(3) 0.20215(14) 0.0531(6) Uani 1 1 d . . . H12A H 0.7150 1.3220 0.2307 0.064 Uiso 1 1 calc R . . C13 C 0.9289(2) 0.8010(3) 0.23976(12) 0.0465(5) Uani 1 1 d . . . H13A H 0.9140 0.7085 0.2627 0.056 Uiso 1 1 calc R . . H13B H 1.0044 0.8240 0.2579 0.056 Uiso 1 1 calc R . . C14 C 0.8600(2) 0.9172(3) 0.26920(13) 0.0515(6) Uani 1 1 d . . . H14A H 0.7845 0.8892 0.2570 0.062 Uiso 1 1 calc R . . H14B H 0.8687 1.0082 0.2427 0.062 Uiso 1 1 calc R . . C15 C 0.8905(2) 0.9399(3) 0.35645(13) 0.0477(6) Uani 1 1 d . . . H15A H 0.8894 0.8466 0.3823 0.057 Uiso 1 1 calc R . . H15B H 0.9637 0.9775 0.3678 0.057 Uiso 1 1 calc R . . C16 C 0.8151(2) 1.0444(3) 0.38903(15) 0.0537(6) Uani 1 1 d . . . H16A H 0.7447 0.9990 0.3858 0.064 Uiso 1 1 calc R . . H16B H 0.8063 1.1314 0.3571 0.064 Uiso 1 1 calc R . . C17 C 0.8557(2) 1.0881(3) 0.47314(13) 0.0458(5) Uani 1 1 d . . . H17A H 0.8800 1.0020 0.5033 0.055 Uiso 1 1 calc R . . H17B H 0.9169 1.1535 0.4751 0.055 Uiso 1 1 calc R . . C18 C 0.76727(19) 1.3374(3) 0.00830(13) 0.0464(5) Uani 1 1 d . . . H18A H 0.7365 1.2588 -0.0254 0.056 Uiso 1 1 calc R . . H18B H 0.7102 1.4066 0.0125 0.056 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 0.05387(15) 0.06129(15) 0.05168(14) 0.00734(8) 0.01856(10) 0.01182(9) N1 0.0426(12) 0.0534(11) 0.0421(11) -0.0058(9) 0.0037(9) -0.0008(9) O1 0.0486(11) 0.1080(17) 0.0367(9) 0.0089(10) 0.0052(8) 0.0045(10) O2 0.0448(12) 0.116(2) 0.0996(18) 0.0063(14) 0.0109(12) 0.0118(12) O3 0.0822(15) 0.0949(16) 0.0385(10) 0.0025(10) 0.0108(10) 0.0093(12) S1 0.0512(3) 0.0494(3) 0.0371(3) -0.0027(2) 0.0112(2) 0.0078(3) S2 0.0416(3) 0.0483(3) 0.0373(3) 0.0041(2) 0.0066(2) 0.0014(2) C1 0.0554(14) 0.0373(11) 0.0399(12) -0.0054(9) 0.0076(10) 0.0067(10) C2 0.0645(17) 0.0585(15) 0.0501(14) -0.0046(12) 0.0154(12) -0.0016(13) C3 0.0647(19) 0.0689(19) 0.083(2) -0.0197(17) 0.0243(16) -0.0089(15) C4 0.0559(18) 0.069(2) 0.109(3) -0.031(2) -0.0005(18) 0.0031(15) C5 0.082(2) 0.0651(18) 0.0687(19) -0.0117(16) -0.0194(17) 0.0126(16) C6 0.0773(19) 0.0487(14) 0.0469(14) -0.0011(11) -0.0003(13) 0.0059(13) C7 0.0432(12) 0.0396(11) 0.0372(11) 0.0058(9) 0.0082(9) 0.0048(9) C8 0.0525(14) 0.0498(13) 0.0485(13) -0.0050(11) 0.0107(11) -0.0012(11) C9 0.0609(18) 0.0615(17) 0.0660(18) 0.0011(13) 0.0046(14) -0.0145(13) C10 0.0648(18) 0.080(2) 0.0664(18) 0.0123(16) 0.0253(15) -0.0132(16) C11 0.077(2) 0.081(2) 0.0558(16) -0.0031(15) 0.0347(15) -0.0077(16) C12 0.0643(16) 0.0538(14) 0.0429(13) -0.0025(11) 0.0141(11) -0.0054(12) C13 0.0552(14) 0.0490(13) 0.0339(11) 0.0010(10) 0.0031(10) 0.0060(11) C14 0.0640(16) 0.0534(14) 0.0358(12) -0.0029(11) 0.0043(11) 0.0105(12) C15 0.0584(15) 0.0495(13) 0.0349(12) -0.0016(10) 0.0066(10) 0.0020(11) C16 0.0590(16) 0.0612(16) 0.0394(13) -0.0072(11) 0.0040(11) 0.0069(12) C17 0.0479(13) 0.0523(13) 0.0376(12) -0.0050(10) 0.0082(10) -0.0002(11) C18 0.0453(13) 0.0529(13) 0.0395(12) 0.0093(10) 0.0027(10) 0.0015(11) _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 O1 2.3868(19) . ? Ag1 S2 2.4627(6) . ? Ag1 O1 2.5252(19) 3_775 ? Ag1 S1 2.5585(6) . ? N1 O2 1.226(3) . ? N1 O3 1.232(3) . ? N1 O1 1.264(3) . ? O1 Ag1 2.5252(19) 3_775 ? S1 C1 1.777(3) . ? S1 C13 1.819(2) . ? S2 C7 1.785(2) . ? S2 C18 1.827(2) . ? C1 C6 1.385(3) . ? C1 C2 1.392(4) . ? C2 C3 1.379(4) . ? C3 C4 1.360(5) . ? C4 C5 1.378(5) . ? C5 C6 1.381(5) . ? C7 C8 1.384(3) . ? C7 C12 1.385(3) . ? C8 C9 1.380(4) . ? C9 C10 1.374(4) . ? C10 C11 1.370(4) . ? C11 C12 1.387(4) . ? C13 C14 1.516(3) . ? C14 C15 1.522(3) . ? C15 C16 1.521(4) . ? C16 C17 1.526(3) . ? C17 C18 1.518(3) 4_586 ? C18 C17 1.518(3) 4_585 ? 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 O1 Ag1 S2 124.39(6) . . ? O1 Ag1 O1 74.80(7) . 3_775 ? S2 Ag1 O1 113.04(5) . 3_775 ? O1 Ag1 S1 98.46(5) . . ? S2 Ag1 S1 132.77(2) . . ? O1 Ag1 S1 95.25(5) 3_775 . ? O2 N1 O3 122.8(2) . . ? O2 N1 O1 119.4(2) . . ? O3 N1 O1 117.8(2) . . ? N1 O1 Ag1 112.70(14) . . ? N1 O1 Ag1 129.65(16) . 3_775 ? Ag1 O1 Ag1 105.20(7) . 3_775 ? C1 S1 C13 105.33(11) . . ? C1 S1 Ag1 106.38(8) . . ? C13 S1 Ag1 103.87(8) . . ? C7 S2 C18 101.35(11) . . ? C7 S2 Ag1 102.35(7) . . ? C18 S2 Ag1 107.00(9) . . ? C6 C1 C2 119.5(3) . . ? C6 C1 S1 117.0(2) . . ? C2 C1 S1 123.48(19) . . ? C3 C2 C1 119.5(3) . . ? C4 C3 C2 121.0(3) . . ? C3 C4 C5 119.9(3) . . ? C4 C5 C6 120.3(3) . . ? C5 C6 C1 119.8(3) . . ? C8 C7 C12 120.5(2) . . ? C8 C7 S2 121.40(18) . . ? C12 C7 S2 118.10(18) . . ? C9 C8 C7 119.6(2) . . ? C10 C9 C8 120.4(3) . . ? C11 C10 C9 119.9(3) . . ? C10 C11 C12 120.8(3) . . ? C7 C12 C11 118.8(3) . . ? C14 C13 S1 115.34(17) . . ? C13 C14 C15 111.9(2) . . ? C16 C15 C14 113.1(2) . . ? C15 C16 C17 113.4(2) . . ? C18 C17 C16 111.0(2) 4_586 . ? C17 C18 S2 110.69(16) 4_585 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.304 _refine_diff_density_min -0.536 _refine_diff_density_rms 0.080 ################