Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Xianhe Bu' 'Miao Du' 'Jian-Rong Li' 'Ruo-Hua Zhang' 'Yan Zheng' _publ_contact_author_name 'Dr Xian-He Bu' _publ_contact_author_address ; Department of Chemistry Nankai University Tianjin 300071 CHINA ; _publ_contact_author_email BUXH@NANKAI.EDU.CN _publ_requested_journal Dalton Trans. _publ_section_title ; Tuning the Framework Formation of Novel Silver(I) Coordination Architectures with Heterocyclic Thioethers by Altering the Chain Length of the Linker Unit or Terminal Groups of Ligands ; data_1 _database_code_CSD 200123 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H8 Ag N5 O3 S2' _chemical_formula_weight 406.19 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 Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.431(3) _cell_length_b 8.826(3) _cell_length_c 10.210(4) _cell_angle_alpha 90.00 _cell_angle_beta 106.562(6) _cell_angle_gamma 90.00 _cell_volume 641.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 918 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 26.27 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.102 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 400 _exptl_absorpt_coefficient_mu 1.909 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6468 _exptl_absorpt_correction_T_max 0.8320 _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 2651 _diffrn_reflns_av_R_equivalents 0.0163 _diffrn_reflns_av_sigmaI/netI 0.0339 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 25.01 _reflns_number_total 1860 _reflns_number_gt 1667 _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^)+(0.0130P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(3) _refine_ls_number_reflns 1860 _refine_ls_number_parameters 181 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0295 _refine_ls_R_factor_gt 0.0232 _refine_ls_wR_factor_ref 0.0458 _refine_ls_wR_factor_gt 0.0442 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.094 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.001 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 0.85234(4) 0.75162(6) 0.45926(3) 0.04800(11) Uani 1 1 d . . . S1 S 0.8098(2) 0.08186(13) 0.59240(15) 0.0396(3) Uani 1 1 d . . . S2 S 0.8389(2) 0.42140(14) 0.60906(15) 0.0424(4) Uani 1 1 d . . . N1 N 0.9782(4) -0.1703(4) 0.6835(4) 0.0357(8) Uani 1 1 d . . . N2 N 0.9974(5) 0.0177(4) 0.8543(4) 0.0428(9) Uani 1 1 d . . . N3 N 0.5683(5) 0.2928(4) 0.4142(4) 0.0416(10) Uani 1 1 d . . . N4 N 0.6780(5) 0.5345(4) 0.3671(4) 0.0374(8) Uani 1 1 d . . . C1 C 1.0813(5) -0.2623(8) 0.7805(4) 0.0441(10) Uani 1 1 d . . . H1A H 1.1119 -0.3581 0.7554 0.053 Uiso 1 1 calc R . . C2 C 1.1437(6) -0.2207(6) 0.9160(4) 0.0523(15) Uani 1 1 d . . . H2A H 1.2133 -0.2862 0.9828 0.063 Uiso 1 1 calc R . . C3 C 1.0978(7) -0.0780(6) 0.9470(5) 0.0530(12) Uani 1 1 d . . . H3A H 1.1389 -0.0462 1.0375 0.064 Uiso 1 1 calc R . . C4 C 0.9435(5) -0.0316(4) 0.7261(4) 0.0328(9) Uani 1 1 d . . . C5 C 0.7799(5) 0.2496(8) 0.6832(3) 0.0384(8) Uani 1 1 d . . . H5A H 0.8581 0.2419 0.7769 0.046 Uiso 1 1 calc R . . H5B H 0.6503 0.2556 0.6850 0.046 Uiso 1 1 calc R . . C6 C 0.6723(6) 0.4153(5) 0.4461(4) 0.0360(10) Uani 1 1 d . . . C7 C 0.4597(5) 0.2856(5) 0.2834(4) 0.0436(14) Uani 1 1 d . . . H7A H 0.3830 0.2016 0.2545 0.052 Uiso 1 1 calc R . . C8 C 0.4602(6) 0.4002(5) 0.1919(5) 0.0438(11) Uani 1 1 d . . . H8A H 0.3880 0.3938 0.1012 0.053 Uiso 1 1 calc R . . C9 C 0.5697(6) 0.5228(5) 0.2386(5) 0.0421(11) Uani 1 1 d . . . H9A H 0.5691 0.6020 0.1784 0.050 Uiso 1 1 calc R . . N5 N 0.6370(6) 0.9233(4) 0.1882(4) 0.0450(9) Uani 1 1 d . . . O1 O 0.6110(6) 0.9025(5) 0.3020(4) 0.0690(11) Uani 1 1 d . . . O2 O 0.7730(5) 0.8645(5) 0.1611(4) 0.0725(11) Uani 1 1 d . . . O3 O 0.5312(5) 1.0070(5) 0.1046(4) 0.0801(12) Uani 1 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 0.05611(19) 0.04135(17) 0.04430(17) -0.0019(3) 0.01072(13) -0.0042(3) S1 0.0509(8) 0.0316(7) 0.0350(7) 0.0018(6) 0.0101(6) 0.0064(6) S2 0.0528(8) 0.0319(7) 0.0374(8) 0.0036(6) 0.0047(6) -0.0083(6) N1 0.036(2) 0.0284(18) 0.042(2) 0.0025(16) 0.0096(16) 0.0008(15) N2 0.051(2) 0.042(2) 0.037(2) 0.0038(18) 0.0149(18) -0.0006(18) N3 0.042(2) 0.032(3) 0.049(2) 0.0005(15) 0.0104(16) 0.0030(15) N4 0.041(2) 0.030(2) 0.041(2) 0.0024(18) 0.0120(17) 0.0043(16) C1 0.040(2) 0.030(2) 0.059(3) 0.006(3) 0.0089(18) -0.001(3) C2 0.058(3) 0.048(4) 0.045(2) 0.019(2) 0.004(2) 0.005(2) C3 0.064(3) 0.057(3) 0.034(3) 0.007(2) 0.008(2) 0.003(3) C4 0.035(2) 0.033(2) 0.032(2) 0.0031(18) 0.0130(19) -0.0034(18) C5 0.050(2) 0.0296(17) 0.0393(19) 0.007(4) 0.0186(16) 0.001(4) C6 0.040(2) 0.028(2) 0.043(3) 0.001(2) 0.017(2) 0.0041(19) C7 0.034(2) 0.050(4) 0.043(2) -0.008(2) 0.0049(18) -0.0022(19) C8 0.040(3) 0.052(3) 0.037(2) -0.004(2) 0.008(2) 0.007(2) C9 0.051(3) 0.037(3) 0.041(3) 0.007(2) 0.017(2) 0.013(2) N5 0.053(3) 0.032(2) 0.040(2) -0.0044(19) -0.002(2) -0.0071(19) O1 0.083(3) 0.068(3) 0.062(3) 0.014(2) 0.030(2) 0.003(2) O2 0.057(2) 0.083(3) 0.075(3) -0.007(2) 0.016(2) 0.015(2) O3 0.090(3) 0.084(3) 0.050(2) 0.000(2) -0.006(2) 0.035(2) _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 2.318(4) 1_565 ? Ag1 N4 2.354(4) . ? Ag1 O1 2.434(4) . ? S1 C4 1.755(4) . ? S1 C5 1.794(7) . ? S2 C6 1.769(4) . ? S2 C5 1.804(6) . ? N1 C1 1.340(6) . ? N1 C4 1.349(5) . ? N1 Ag1 2.318(4) 1_545 ? N2 C4 1.328(5) . ? N2 C3 1.328(6) . ? N3 C6 1.315(5) . ? N3 C7 1.350(5) . ? N4 C6 1.334(5) . ? N4 C9 1.334(6) . ? C1 C2 1.378(6) . ? C1 H1A 0.9300 . ? C2 C3 1.365(7) . ? C2 H2A 0.9300 . ? C3 H3A 0.9300 . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C7 C8 1.378(6) . ? C7 H7A 0.9300 . ? C8 C9 1.356(6) . ? C8 H8A 0.9300 . ? C9 H9A 0.9300 . ? N5 O3 1.229(5) . ? N5 O2 1.235(5) . ? N5 O1 1.245(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 N1 Ag1 N4 131.16(12) 1_565 . ? N1 Ag1 O1 120.20(13) 1_565 . ? N4 Ag1 O1 87.91(15) . . ? C4 S1 C5 101.2(2) . . ? C6 S2 C5 100.40(19) . . ? C1 N1 C4 115.7(4) . . ? C1 N1 Ag1 122.3(3) . 1_545 ? C4 N1 Ag1 121.9(3) . 1_545 ? C4 N2 C3 116.4(4) . . ? C6 N3 C7 115.3(4) . . ? C6 N4 C9 114.8(4) . . ? C6 N4 Ag1 120.6(3) . . ? C9 N4 Ag1 124.5(3) . . ? N1 C1 C2 122.6(6) . . ? N1 C1 H1A 118.7 . . ? C2 C1 H1A 118.7 . . ? C3 C2 C1 116.4(5) . . ? C3 C2 H2A 121.8 . . ? C1 C2 H2A 121.8 . . ? N2 C3 C2 123.2(4) . . ? N2 C3 H3A 118.4 . . ? C2 C3 H3A 118.4 . . ? N2 C4 N1 125.7(4) . . ? N2 C4 S1 121.6(3) . . ? N1 C4 S1 112.7(3) . . ? S1 C5 S2 113.33(17) . . ? S1 C5 H5A 108.9 . . ? S2 C5 H5A 108.9 . . ? S1 C5 H5B 108.9 . . ? S2 C5 H5B 108.9 . . ? H5A C5 H5B 107.7 . . ? N3 C6 N4 128.1(4) . . ? N3 C6 S2 117.5(3) . . ? N4 C6 S2 114.2(3) . . ? N3 C7 C8 121.3(4) . . ? N3 C7 H7A 119.4 . . ? C8 C7 H7A 119.4 . . ? C9 C8 C7 117.7(4) . . ? C9 C8 H8A 121.1 . . ? C7 C8 H8A 121.1 . . ? N4 C9 C8 122.8(4) . . ? N4 C9 H9A 118.6 . . ? C8 C9 H9A 118.6 . . ? O3 N5 O2 120.0(4) . . ? O3 N5 O1 119.9(5) . . ? O2 N5 O1 120.1(4) . . ? N5 O1 Ag1 114.5(3) . . ? 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 N4 C6 -15.4(4) 1_565 . . . ? O1 Ag1 N4 C6 -144.9(3) . . . . ? N1 Ag1 N4 C9 160.0(3) 1_565 . . . ? O1 Ag1 N4 C9 30.4(3) . . . . ? C4 N1 C1 C2 1.9(6) . . . . ? Ag1 N1 C1 C2 -174.6(3) 1_545 . . . ? N1 C1 C2 C3 -1.1(7) . . . . ? C4 N2 C3 C2 -0.8(7) . . . . ? C1 C2 C3 N2 0.5(7) . . . . ? C3 N2 C4 N1 1.7(6) . . . . ? C3 N2 C4 S1 179.9(3) . . . . ? C1 N1 C4 N2 -2.2(6) . . . . ? Ag1 N1 C4 N2 174.3(3) 1_545 . . . ? C1 N1 C4 S1 179.4(3) . . . . ? Ag1 N1 C4 S1 -4.0(4) 1_545 . . . ? C5 S1 C4 N2 -1.2(4) . . . . ? C5 S1 C4 N1 177.2(3) . . . . ? C4 S1 C5 S2 129.9(2) . . . . ? C6 S2 C5 S1 61.9(2) . . . . ? C7 N3 C6 N4 2.6(6) . . . . ? C7 N3 C6 S2 -172.3(3) . . . . ? C9 N4 C6 N3 -3.0(6) . . . . ? Ag1 N4 C6 N3 172.8(3) . . . . ? C9 N4 C6 S2 172.1(3) . . . . ? Ag1 N4 C6 S2 -12.1(4) . . . . ? C5 S2 C6 N3 -6.5(4) . . . . ? C5 S2 C6 N4 177.9(3) . . . . ? C6 N3 C7 C8 0.0(6) . . . . ? N3 C7 C8 C9 -1.9(6) . . . . ? C6 N4 C9 C8 0.7(6) . . . . ? Ag1 N4 C9 C8 -174.9(3) . . . . ? C7 C8 C9 N4 1.5(6) . . . . ? O3 N5 O1 Ag1 -174.7(3) . . . . ? O2 N5 O1 Ag1 2.6(5) . . . . ? N1 Ag1 O1 N5 133.7(3) 1_565 . . . ? N4 Ag1 O1 N5 -88.5(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.285 _refine_diff_density_min -0.472 _refine_diff_density_rms 0.058 #===END data_2 _database_code_CSD 200124 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H20 Ag2 N10 O6 S4' _chemical_formula_weight 840.44 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 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 24.747(13) _cell_length_b 8.267(4) _cell_length_c 16.055(8) _cell_angle_alpha 90.00 _cell_angle_beta 123.818(8) _cell_angle_gamma 90.00 _cell_volume 2729(2) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 752 _cell_measurement_theta_min 2.78 _cell_measurement_theta_max 24.95 _exptl_crystal_description noodle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.046 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664 _exptl_absorpt_coefficient_mu 1.800 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6617 _exptl_absorpt_correction_T_max 0.8405 _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 5227 _diffrn_reflns_av_R_equivalents 0.0396 _diffrn_reflns_av_sigmaI/netI 0.0544 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 25.03 _reflns_number_total 2304 _reflns_number_gt 1701 _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^)+(0.0449P)^2^+3.0874P] 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 2304 _refine_ls_number_parameters 190 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0634 _refine_ls_R_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.0992 _refine_ls_wR_factor_gt 0.0901 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _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 0.23370(2) 0.80033(5) 0.35125(3) 0.05314(19) Uani 1 1 d . . . S1 S 0.21352(6) 0.53212(17) 0.23267(9) 0.0408(3) Uani 1 1 d . . . S2 S 0.18425(6) 0.56349(16) 0.41767(9) 0.0394(3) Uani 1 1 d . . . O1 O 0.1198(2) 0.9031(6) 0.2010(3) 0.0737(13) Uani 1 1 d . . . O2 O 0.1629(2) 1.0019(6) 0.3447(4) 0.0781(14) Uani 1 1 d . . . O3 O 0.0720(2) 1.0929(5) 0.2242(4) 0.0911(17) Uani 1 1 d . . . N1 N 0.1796(2) 0.7224(5) 0.0844(4) 0.0473(11) Uani 1 1 d . . . N2 N 0.0931(2) 0.5691(5) 0.0692(3) 0.0431(11) Uani 1 1 d . . . N3 N 0.1599(2) 0.7457(5) 0.5248(3) 0.0351(9) Uani 1 1 d . . . N4 N 0.0697(2) 0.6848(5) 0.3614(3) 0.0476(11) Uani 1 1 d . . . N5 N 0.1169(2) 1.0001(5) 0.2558(4) 0.0475(11) Uani 1 1 d . . . C1 C 0.1373(4) 0.7840(7) -0.0064(5) 0.0576(17) Uani 1 1 d . . . H1A H 0.1522 0.8575 -0.0330 0.069 Uiso 1 1 calc R . . C2 C 0.0740(4) 0.7438(8) -0.0608(5) 0.0626(18) Uani 1 1 d . . . H2 H 0.0452 0.7870 -0.1243 0.075 Uiso 1 1 calc R . . C3 C 0.0538(3) 0.6366(7) -0.0188(4) 0.0516(15) Uani 1 1 d . . . H3 H 0.0099 0.6101 -0.0543 0.062 Uiso 1 1 calc R . . C4 C 0.1540(3) 0.6162(6) 0.1155(4) 0.0374(12) Uani 1 1 d . . . C5 C 0.1673(3) 0.4009(6) 0.2586(4) 0.0412(12) Uani 1 1 d . . . H5A H 0.1374 0.3396 0.1984 0.049 Uiso 1 1 calc R . . H5B H 0.1968 0.3243 0.3098 0.049 Uiso 1 1 calc R . . C6 C 0.1286(3) 0.4834(6) 0.2932(4) 0.0428(12) Uani 1 1 d . . . H6A H 0.0993 0.4066 0.2939 0.051 Uiso 1 1 calc R . . H6B H 0.1029 0.5704 0.2475 0.051 Uiso 1 1 calc R . . C7 C 0.1316(2) 0.6761(5) 0.4348(3) 0.0345(11) Uani 1 1 d . . . C8 C 0.1213(3) 0.8326(6) 0.5398(4) 0.0420(13) Uani 1 1 d . . . H8 H 0.1389 0.8851 0.6009 0.050 Uiso 1 1 calc R . . C9 C 0.0569(3) 0.8479(7) 0.4692(5) 0.0536(15) Uani 1 1 d . . . H9 H 0.0304 0.9091 0.4813 0.064 Uiso 1 1 calc R . . C10 C 0.0321(3) 0.7716(7) 0.3805(5) 0.0561(15) Uani 1 1 d . . . H10 H -0.0122 0.7797 0.3316 0.067 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 0.0355(3) 0.0624(3) 0.0471(3) -0.0076(2) 0.0140(2) 0.0001(2) S1 0.0359(7) 0.0531(8) 0.0319(6) -0.0056(6) 0.0180(6) 0.0000(6) S2 0.0359(7) 0.0491(8) 0.0319(6) -0.0025(6) 0.0180(6) 0.0010(6) O1 0.083(3) 0.078(3) 0.069(3) -0.020(3) 0.047(3) -0.002(3) O2 0.073(3) 0.085(3) 0.063(3) -0.011(3) 0.030(3) 0.016(3) O3 0.050(3) 0.053(3) 0.137(5) 0.000(3) 0.032(3) 0.019(2) N1 0.056(3) 0.045(3) 0.051(3) -0.008(2) 0.036(3) -0.007(2) N2 0.035(2) 0.049(3) 0.035(2) -0.006(2) 0.013(2) 0.002(2) N3 0.038(2) 0.035(2) 0.034(2) 0.0033(18) 0.021(2) -0.0003(19) N4 0.037(3) 0.058(3) 0.036(2) -0.006(2) 0.013(2) 0.002(2) N5 0.041(3) 0.041(3) 0.056(3) -0.002(2) 0.024(3) -0.006(2) C1 0.086(5) 0.044(3) 0.053(4) 0.004(3) 0.045(4) 0.007(3) C2 0.075(5) 0.057(4) 0.044(3) 0.011(3) 0.025(4) 0.029(4) C3 0.039(3) 0.053(3) 0.049(3) -0.010(3) 0.015(3) 0.007(3) C4 0.045(3) 0.039(3) 0.032(3) -0.009(2) 0.023(2) 0.004(3) C5 0.052(3) 0.035(3) 0.034(3) 0.001(2) 0.023(3) 0.003(3) C6 0.042(3) 0.049(3) 0.037(3) -0.009(2) 0.022(3) -0.009(3) C7 0.035(3) 0.033(3) 0.031(3) 0.003(2) 0.016(2) -0.003(2) C8 0.054(3) 0.037(3) 0.041(3) -0.002(2) 0.030(3) 0.000(3) C9 0.056(4) 0.048(3) 0.067(4) 0.004(3) 0.041(3) 0.014(3) C10 0.038(3) 0.069(4) 0.054(4) -0.007(3) 0.021(3) 0.006(3) _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 N3 2.282(4) 7_566 ? Ag1 O2 2.378(5) . ? Ag1 S1 2.7807(17) . ? Ag1 S2 2.8142(17) . ? S1 C4 1.763(5) . ? S1 C5 1.786(5) . ? S2 C7 1.743(5) . ? S2 C6 1.807(5) . ? O1 N5 1.221(6) . ? O2 N5 1.234(6) . ? O3 N5 1.206(6) . ? N1 C4 1.332(7) . ? N1 C1 1.335(8) . ? N2 C4 1.314(6) . ? N2 C3 1.313(7) . ? N3 C8 1.320(7) . ? N3 C7 1.336(6) . ? N3 Ag1 2.282(4) 7_566 ? N4 C7 1.317(7) . ? N4 C10 1.339(7) . ? C1 C2 1.343(10) . ? C1 H1A 0.9300 . ? C2 C3 1.366(9) . ? C2 H2 0.9300 . ? C3 H3 0.9300 . ? C5 C6 1.510(7) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C8 C9 1.352(8) . ? C8 H8 0.9300 . ? C9 C10 1.352(8) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? 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 N3 Ag1 O2 128.32(16) 7_566 . ? N3 Ag1 S1 98.31(11) 7_566 . ? O2 Ag1 S1 132.95(12) . . ? N3 Ag1 S2 95.03(11) 7_566 . ? O2 Ag1 S2 92.24(14) . . ? S1 Ag1 S2 75.79(5) . . ? C4 S1 C5 103.0(3) . . ? C4 S1 Ag1 98.13(16) . . ? C5 S1 Ag1 102.64(17) . . ? C7 S2 C6 101.2(2) . . ? C7 S2 Ag1 102.07(16) . . ? C6 S2 Ag1 93.44(18) . . ? N5 O2 Ag1 103.0(4) . . ? C4 N1 C1 114.4(5) . . ? C4 N2 C3 114.4(5) . . ? C8 N3 C7 115.8(5) . . ? C8 N3 Ag1 122.2(3) . 7_566 ? C7 N3 Ag1 121.8(3) . 7_566 ? C7 N4 C10 115.8(5) . . ? O3 N5 O1 121.6(6) . . ? O3 N5 O2 121.3(5) . . ? O1 N5 O2 117.1(5) . . ? N1 C1 C2 122.5(6) . . ? N1 C1 H1A 118.7 . . ? C2 C1 H1A 118.7 . . ? C1 C2 C3 117.0(6) . . ? C1 C2 H2 121.5 . . ? C3 C2 H2 121.5 . . ? N2 C3 C2 123.4(6) . . ? N2 C3 H3 118.3 . . ? C2 C3 H3 118.3 . . ? N2 C4 N1 128.2(5) . . ? N2 C4 S1 120.1(4) . . ? N1 C4 S1 111.7(4) . . ? C6 C5 S1 115.5(4) . . ? C6 C5 H5A 108.4 . . ? S1 C5 H5A 108.4 . . ? C6 C5 H5B 108.4 . . ? S1 C5 H5B 108.4 . . ? H5A C5 H5B 107.5 . . ? C5 C6 S2 108.9(4) . . ? C5 C6 H6A 109.9 . . ? S2 C6 H6A 109.9 . . ? C5 C6 H6B 109.9 . . ? S2 C6 H6B 109.9 . . ? H6A C6 H6B 108.3 . . ? N4 C7 N3 126.3(5) . . ? N4 C7 S2 119.2(4) . . ? N3 C7 S2 114.4(4) . . ? N3 C8 C9 122.2(5) . . ? N3 C8 H8 118.9 . . ? C9 C8 H8 118.9 . . ? C8 C9 C10 118.1(5) . . ? C8 C9 H9 120.9 . . ? C10 C9 H9 120.9 . . ? N4 C10 C9 121.7(5) . . ? N4 C10 H10 119.1 . . ? C9 C10 H10 119.1 . . ? 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 N3 Ag1 S1 C4 -150.1(2) 7_566 . . . ? O2 Ag1 S1 C4 37.2(3) . . . . ? S2 Ag1 S1 C4 116.75(19) . . . . ? N3 Ag1 S1 C5 104.5(2) 7_566 . . . ? O2 Ag1 S1 C5 -68.2(3) . . . . ? S2 Ag1 S1 C5 11.40(18) . . . . ? N3 Ag1 S2 C7 123.26(19) 7_566 . . . ? O2 Ag1 S2 C7 -5.5(2) . . . . ? S1 Ag1 S2 C7 -139.43(17) . . . . ? N3 Ag1 S2 C6 -134.5(2) 7_566 . . . ? O2 Ag1 S2 C6 96.7(2) . . . . ? S1 Ag1 S2 C6 -37.23(18) . . . . ? N3 Ag1 O2 N5 165.6(3) 7_566 . . . ? S1 Ag1 O2 N5 -23.6(5) . . . . ? S2 Ag1 O2 N5 -96.2(4) . . . . ? Ag1 O2 N5 O3 -177.4(5) . . . . ? Ag1 O2 N5 O1 0.7(6) . . . . ? C4 N1 C1 C2 1.1(8) . . . . ? N1 C1 C2 C3 0.6(9) . . . . ? C4 N2 C3 C2 1.6(8) . . . . ? C1 C2 C3 N2 -2.1(9) . . . . ? C3 N2 C4 N1 0.4(8) . . . . ? C3 N2 C4 S1 -178.0(4) . . . . ? C1 N1 C4 N2 -1.7(7) . . . . ? C1 N1 C4 S1 176.7(4) . . . . ? C5 S1 C4 N2 -3.0(4) . . . . ? Ag1 S1 C4 N2 -108.0(4) . . . . ? C5 S1 C4 N1 178.4(3) . . . . ? Ag1 S1 C4 N1 73.4(3) . . . . ? C4 S1 C5 C6 -76.4(4) . . . . ? Ag1 S1 C5 C6 25.2(4) . . . . ? S1 C5 C6 S2 -69.7(4) . . . . ? C7 S2 C6 C5 171.8(4) . . . . ? Ag1 S2 C6 C5 68.8(3) . . . . ? C10 N4 C7 N3 -0.4(8) . . . . ? C10 N4 C7 S2 179.2(4) . . . . ? C8 N3 C7 N4 -0.8(7) . . . . ? Ag1 N3 C7 N4 174.4(4) 7_566 . . . ? C8 N3 C7 S2 179.6(4) . . . . ? Ag1 N3 C7 S2 -5.2(5) 7_566 . . . ? C6 S2 C7 N4 -2.3(5) . . . . ? Ag1 S2 C7 N4 93.8(4) . . . . ? C6 S2 C7 N3 177.4(4) . . . . ? Ag1 S2 C7 N3 -86.6(3) . . . . ? C7 N3 C8 C9 1.2(7) . . . . ? Ag1 N3 C8 C9 -173.9(4) 7_566 . . . ? N3 C8 C9 C10 -0.4(9) . . . . ? C7 N4 C10 C9 1.3(9) . . . . ? C8 C9 C10 N4 -0.9(9) . . . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 0.907 _refine_diff_density_min -0.443 _refine_diff_density_rms 0.090 #===END data_3 _database_code_CSD 200125 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H10 Ag N5 O4 S4' _chemical_formula_weight 464.31 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 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 13.831(5) _cell_length_b 18.293(6) _cell_length_c 8.351(3) _cell_angle_alpha 90.00 _cell_angle_beta 122.308(5) _cell_angle_gamma 90.00 _cell_volume 1785.9(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description noodle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.727 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920 _exptl_absorpt_coefficient_mu 1.613 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6432 _exptl_absorpt_correction_T_max 0.7939 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 3521 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_sigmaI/netI 0.0507 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 4.90 _diffrn_reflns_theta_max 25.03 _reflns_number_total 1528 _reflns_number_gt 1101 _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^)+(0.0500P)^2^+0.0000P] 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 1528 _refine_ls_number_parameters 102 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0608 _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.0941 _refine_ls_wR_factor_gt 0.0864 _refine_ls_goodness_of_fit_ref 0.983 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.096 _refine_ls_shift/su_mean 0.009 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 1.0000 0.48154(3) 0.2500 0.0469(2) Uani 1 2 d S . . S1 S 0.77662(15) 0.68256(9) 0.2410(2) 0.0673(5) Uani 1 1 d . . . S2 S 0.87160(16) 0.68280(9) 0.6642(2) 0.0742(5) Uani 1 1 d . . . N1 N 0.8826(4) 0.5642(2) 0.2887(6) 0.0436(10) Uani 1 1 d . . . N2 N 0.9056(3) 0.5833(2) 0.4646(5) 0.0420(10) Uani 1 1 d . . . C1 C 0.7785(6) 0.6021(4) -0.0449(8) 0.0760(18) Uani 1 1 d . . . H1A H 0.8105 0.5582 -0.0606 0.114 Uiso 1 1 calc R . . H1B H 0.8038 0.6434 -0.0840 0.114 Uiso 1 1 calc R . . H1C H 0.6965 0.5994 -0.1209 0.114 Uiso 1 1 calc R . . C2 C 0.8165(5) 0.6106(3) 0.1572(7) 0.0490(13) Uani 1 1 d . . . C3 C 0.8568(5) 0.6453(3) 0.4606(7) 0.0497(13) Uani 1 1 d . . . C4 C 1.0000 0.7353(4) 0.7500 0.088(3) Uani 1 2 d S . . H4A H 1.0102 0.7667 0.8516 0.105 Uiso 0.50 1 calc PR . . H4B H 0.9898 0.7667 0.6484 0.105 Uiso 0.50 1 calc PR . . N3 N 1.0000 0.7771(6) 0.2500 0.106(3) Uani 1 2 d SD . . O1 O 0.9531(7) 0.7414(7) 0.1032(9) 0.180(4) Uani 1 1 d D . . O2 O 1.0000 0.8435(8) 0.2500 0.37(2) Uani 1 2 d SD . . O3 O 0.6134(15) 0.5727(8) 0.386(4) 0.197(8) 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 0.0661(4) 0.0349(3) 0.0380(3) 0.000 0.0268(3) 0.000 S1 0.0924(12) 0.0660(9) 0.0472(8) 0.0194(7) 0.0397(8) 0.0438(8) S2 0.1062(14) 0.0813(11) 0.0486(9) 0.0144(7) 0.0503(10) 0.0457(10) N1 0.053(3) 0.042(2) 0.040(2) 0.0046(18) 0.027(2) 0.008(2) N2 0.052(3) 0.040(2) 0.038(2) 0.0085(18) 0.027(2) 0.0097(19) C1 0.096(5) 0.085(4) 0.044(3) 0.010(3) 0.035(3) 0.022(4) C2 0.057(3) 0.053(3) 0.041(3) 0.009(2) 0.029(3) 0.013(3) C3 0.062(4) 0.050(3) 0.045(3) 0.011(2) 0.034(3) 0.015(3) C4 0.168(11) 0.037(4) 0.065(6) 0.000 0.067(7) 0.000 N3 0.054(6) 0.103(8) 0.128(10) 0.000 0.027(7) 0.000 O1 0.128(6) 0.317(11) 0.064(4) 0.004(6) 0.031(4) 0.004(7) O2 0.177(16) 0.130(12) 0.54(4) 0.000 0.014(19) 0.000 O3 0.151(14) 0.103(10) 0.32(2) -0.012(12) 0.116(15) 0.009(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 2.338(4) 6_565 ? Ag1 N2 2.338(4) 5_766 ? Ag1 N1 2.364(4) 2_755 ? Ag1 N1 2.364(4) . ? S1 C3 1.698(5) . ? S1 C2 1.715(5) . ? S2 C3 1.740(5) . ? S2 C4 1.797(5) . ? N1 C2 1.299(6) . ? N1 N2 1.371(5) . ? N2 C3 1.312(6) . ? N2 Ag1 2.338(4) 5_766 ? C1 C2 1.483(8) . ? C4 S2 1.797(5) 2_756 ? N3 O2 1.215(9) . ? N3 O1 1.224(8) . ? N3 O1 1.224(8) 2_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 N2 Ag1 N2 119.0(2) 6_565 5_766 ? N2 Ag1 N1 103.61(13) 6_565 2_755 ? N2 Ag1 N1 114.46(14) 5_766 2_755 ? N2 Ag1 N1 114.46(14) 6_565 . ? N2 Ag1 N1 103.61(13) 5_766 . ? N1 Ag1 N1 100.4(2) 2_755 . ? C3 S1 C2 88.1(2) . . ? C3 S2 C4 100.1(2) . . ? C2 N1 N2 113.3(4) . . ? C2 N1 Ag1 121.8(3) . . ? N2 N1 Ag1 121.7(3) . . ? C3 N2 N1 111.8(4) . . ? C3 N2 Ag1 117.6(3) . 5_766 ? N1 N2 Ag1 130.3(3) . 5_766 ? N1 C2 C1 123.8(5) . . ? N1 C2 S1 113.0(4) . . ? C1 C2 S1 123.3(4) . . ? N2 C3 S1 113.8(4) . . ? N2 C3 S2 121.7(4) . . ? S1 C3 S2 124.4(3) . . ? S2 C4 S2 115.4(4) . 2_756 ? O2 N3 O1 122.2(6) . . ? O2 N3 O1 122.2(6) . 2_755 ? O1 N3 O1 115.7(12) . 2_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 N2 Ag1 N1 C2 -49.2(4) 6_565 . . . ? N2 Ag1 N1 C2 179.6(4) 5_766 . . . ? N1 Ag1 N1 C2 61.1(4) 2_755 . . . ? N2 Ag1 N1 N2 152.5(3) 6_565 . . . ? N2 Ag1 N1 N2 21.3(4) 5_766 . . . ? N1 Ag1 N1 N2 -97.2(3) 2_755 . . . ? C2 N1 N2 C3 -1.2(6) . . . . ? Ag1 N1 N2 C3 158.9(3) . . . . ? C2 N1 N2 Ag1 172.4(4) . . . 5_766 ? Ag1 N1 N2 Ag1 -27.6(5) . . . 5_766 ? N2 N1 C2 C1 -179.6(5) . . . . ? Ag1 N1 C2 C1 20.4(8) . . . . ? N2 N1 C2 S1 0.0(6) . . . . ? Ag1 N1 C2 S1 -160.1(2) . . . . ? C3 S1 C2 N1 0.9(4) . . . . ? C3 S1 C2 C1 -179.6(5) . . . . ? N1 N2 C3 S1 1.8(5) . . . . ? Ag1 N2 C3 S1 -172.6(2) 5_766 . . . ? N1 N2 C3 S2 -179.9(4) . . . . ? Ag1 N2 C3 S2 5.6(6) 5_766 . . . ? C2 S1 C3 N2 -1.6(4) . . . . ? C2 S1 C3 S2 -179.7(4) . . . . ? C4 S2 C3 N2 88.2(5) . . . . ? C4 S2 C3 S1 -93.8(4) . . . . ? C3 S2 C4 S2 -68.85(18) . . . 2_756 ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 0.555 _refine_diff_density_min -0.441 _refine_diff_density_rms 0.095 #===END data_4 _database_code_CSD 200126 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H10 Ag2 N6 O6 S4' _chemical_formula_weight 630.20 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 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 13.641(6) _cell_length_b 8.579(4) _cell_length_c 16.480(7) _cell_angle_alpha 90.00 _cell_angle_beta 107.818(8) _cell_angle_gamma 90.00 _cell_volume 1836.2(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(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 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.280 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1224 _exptl_absorpt_coefficient_mu 2.627 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.5062 _exptl_absorpt_correction_T_max 0.6216 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 7304 _diffrn_reflns_av_R_equivalents 0.0963 _diffrn_reflns_av_sigmaI/netI 0.1579 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 25.02 _reflns_number_total 3244 _reflns_number_gt 1364 _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^)+(0.0188P)^2^+0.0000P] 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 3244 _refine_ls_number_parameters 235 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1521 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.0923 _refine_ls_wR_factor_gt 0.0739 _refine_ls_goodness_of_fit_ref 0.906 _refine_ls_restrained_S_all 0.906 _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 0.87671(6) 1.02680(10) 0.01418(6) 0.0617(3) Uani 1 1 d . . . Ag2 Ag 0.38928(6) 1.03125(10) -0.04755(5) 0.0493(3) Uani 1 1 d . . . O1 O 0.3025(6) 0.9065(9) -0.1867(5) 0.065(2) Uani 1 1 d . . . O2 O 0.3516(8) 0.7148(9) -0.2512(6) 0.105(4) Uani 1 1 d . . . O3 O 0.4555(7) 0.8153(11) -0.1393(5) 0.095(3) Uani 1 1 d . . . O4 O 0.7822(6) 0.8177(11) 0.0593(5) 0.091(3) Uani 1 1 d . . . O5 O 0.9269(7) 0.7152(10) 0.0813(6) 0.103(4) Uani 1 1 d . . . O6 O 0.7998(8) 0.5757(12) 0.0845(6) 0.111(4) Uani 1 1 d . . . C1 C 0.9264(9) 1.2750(13) 0.2030(7) 0.080(4) Uani 1 1 d . . . H1A H 0.8646 1.2295 0.1659 0.120 Uiso 1 1 calc R . . H1B H 0.9210 1.3865 0.1999 0.120 Uiso 1 1 calc R . . H1C H 0.9356 1.2417 0.2605 0.120 Uiso 1 1 calc R . . C2 C 1.0168(7) 1.2237(12) 0.1761(6) 0.039(3) Uani 1 1 d . . . C3 C 1.1842(7) 1.1781(11) 0.1631(6) 0.034(3) Uani 1 1 d . . . C4 C 1.3815(7) 1.2396(11) 0.2654(6) 0.034(3) Uani 1 1 d . . . H4A H 1.4513 1.2640 0.2665 0.041 Uiso 1 1 calc R . . H4B H 1.3497 1.3353 0.2761 0.041 Uiso 1 1 calc R . . C5 C 1.3852(7) 1.1232(10) 0.3366(5) 0.039(3) Uani 1 1 d . . . H5A H 1.4200 1.0294 0.3272 0.047 Uiso 1 1 calc R . . H5B H 1.3154 1.0949 0.3336 0.047 Uiso 1 1 calc R . . C6 C 0.5793(7) 1.2936(10) -0.0601(5) 0.026(2) Uani 1 1 d . . . C7 C 0.7503(7) 1.3392(12) -0.0665(6) 0.036(3) Uani 1 1 d . . . C8 C 0.8484(7) 1.3885(11) -0.0808(7) 0.055(3) Uani 1 1 d . . . H8A H 0.9000 1.3102 -0.0589 0.082 Uiso 1 1 calc R . . H8B H 0.8709 1.4853 -0.0519 0.082 Uiso 1 1 calc R . . H8C H 0.8376 1.4017 -0.1407 0.082 Uiso 1 1 calc R . . N1 N 1.1102(6) 1.1024(9) 0.1066(5) 0.038(2) Uani 1 1 d . . . N2 N 1.0152(6) 1.1288(10) 0.1163(6) 0.047(3) Uani 1 1 d . . . N3 N 0.6411(6) 1.1760(8) -0.0280(5) 0.033(2) Uani 1 1 d . . . N4 N 0.7393(5) 1.2023(9) -0.0318(5) 0.035(2) Uani 1 1 d . . . N5 N 0.3677(9) 0.8118(12) -0.1926(7) 0.057(3) Uani 1 1 d . . . N6 N 0.8371(8) 0.7045(12) 0.0720(6) 0.051(3) Uani 1 1 d . . . S3 S 0.45096(17) 1.3026(3) -0.05684(15) 0.0325(7) Uani 1 1 d . . . S5 S 0.63731(19) 1.4443(3) -0.09467(17) 0.0442(8) Uani 1 1 d . . . S6 S 1.3107(2) 1.1682(3) 0.16018(16) 0.0461(8) Uani 1 1 d . . . S7 S 1.1393(2) 1.2888(3) 0.23206(18) 0.0498(9) Uani 1 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 0.0376(5) 0.0585(6) 0.0732(6) -0.0226(6) -0.0066(4) 0.0071(5) Ag2 0.0430(6) 0.0447(6) 0.0539(6) 0.0137(5) 0.0055(4) -0.0040(4) O1 0.059(6) 0.054(6) 0.072(6) 0.001(5) 0.007(5) 0.006(4) O2 0.199(12) 0.039(7) 0.064(7) -0.006(5) 0.020(7) 0.012(6) O3 0.067(7) 0.157(9) 0.052(6) -0.007(6) 0.004(5) 0.044(6) O4 0.056(6) 0.135(9) 0.092(7) 0.040(6) 0.038(5) 0.054(6) O5 0.034(6) 0.143(9) 0.142(9) 0.039(7) 0.043(6) 0.021(5) O6 0.153(10) 0.098(8) 0.118(8) -0.036(7) 0.095(7) -0.042(7) C1 0.050(9) 0.104(11) 0.082(10) -0.024(8) 0.015(8) -0.009(7) C2 0.022(6) 0.056(8) 0.032(7) -0.007(6) -0.002(5) -0.005(5) C3 0.025(6) 0.044(7) 0.031(6) 0.001(5) 0.004(5) -0.006(5) C4 0.032(6) 0.034(6) 0.028(6) -0.013(5) -0.004(5) -0.005(5) C5 0.047(7) 0.030(7) 0.039(7) -0.007(5) 0.011(6) -0.004(5) C6 0.027(6) 0.032(7) 0.017(5) -0.001(5) 0.006(5) -0.006(5) C7 0.037(7) 0.034(7) 0.044(7) 0.001(6) 0.019(5) 0.001(5) C8 0.035(7) 0.059(8) 0.073(9) 0.005(7) 0.020(6) -0.015(6) N1 0.018(5) 0.045(6) 0.042(6) -0.003(4) -0.006(4) -0.003(4) N2 0.021(6) 0.047(7) 0.059(7) -0.012(5) -0.010(5) -0.007(4) N3 0.026(5) 0.032(5) 0.036(5) -0.003(4) 0.000(4) 0.006(4) N4 0.013(5) 0.050(6) 0.043(6) 0.000(5) 0.008(4) 0.005(4) N5 0.079(9) 0.041(8) 0.052(7) 0.020(6) 0.024(7) 0.015(6) N6 0.040(7) 0.055(8) 0.061(7) 0.005(6) 0.020(6) 0.007(6) S3 0.0235(15) 0.0367(17) 0.0337(16) 0.0027(13) 0.0032(12) 0.0059(11) S5 0.0366(17) 0.0390(19) 0.0571(19) 0.0122(15) 0.0145(14) 0.0013(13) S6 0.0374(18) 0.061(2) 0.0363(18) -0.0136(15) 0.0059(14) -0.0106(14) S7 0.0402(19) 0.066(2) 0.0395(17) -0.0154(17) 0.0064(14) -0.0082(15) _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 2.285(7) . ? Ag1 N1 2.332(8) 3_775 ? Ag1 N4 2.343(7) . ? Ag1 O4 2.454(9) . ? Ag2 N3 2.281(8) 3_675 ? Ag2 O1 2.478(7) . ? Ag2 S3 2.496(3) . ? Ag2 Ag2 2.9953(19) 3_675 ? O1 N5 1.230(11) . ? O2 N5 1.241(11) . ? O3 N5 1.251(11) . ? O4 N6 1.205(10) . ? O5 N6 1.191(11) . ? O6 N6 1.259(11) . ? C1 C2 1.499(14) . ? C2 N2 1.273(11) . ? C2 S7 1.736(9) . ? C3 N1 1.316(10) . ? C3 S7 1.730(10) . ? C3 S6 1.744(10) . ? C4 C5 1.530(11) . ? C4 S6 1.813(9) . ? C5 S3 1.825(8) 4_686 ? C6 N3 1.317(10) . ? C6 S5 1.702(9) . ? C6 S3 1.770(9) . ? C7 N4 1.335(11) . ? C7 C8 1.489(12) . ? C7 S5 1.722(9) . ? N1 N2 1.373(10) . ? N1 Ag1 2.332(8) 3_775 ? N3 N4 1.378(10) . ? N3 Ag2 2.281(8) 3_675 ? S3 C5 1.825(8) 4_485 ? 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 N1 123.3(3) . 3_775 ? N2 Ag1 N4 113.0(3) . . ? N1 Ag1 N4 107.0(3) 3_775 . ? N2 Ag1 O4 116.7(3) . . ? N1 Ag1 O4 95.5(3) 3_775 . ? N4 Ag1 O4 97.2(3) . . ? N3 Ag2 O1 93.1(3) 3_675 . ? N3 Ag2 S3 151.86(19) 3_675 . ? O1 Ag2 S3 114.86(19) . . ? N3 Ag2 Ag2 84.1(2) 3_675 3_675 ? O1 Ag2 Ag2 121.77(19) . 3_675 ? S3 Ag2 Ag2 83.92(6) . 3_675 ? N5 O1 Ag2 101.9(7) . . ? N6 O4 Ag1 106.6(8) . . ? N2 C2 C1 126.6(9) . . ? N2 C2 S7 113.7(8) . . ? C1 C2 S7 119.6(8) . . ? N1 C3 S7 112.8(7) . . ? N1 C3 S6 120.5(8) . . ? S7 C3 S6 126.7(6) . . ? C5 C4 S6 113.4(6) . . ? C4 C5 S3 113.7(6) . 4_686 ? N3 C6 S5 114.2(7) . . ? N3 C6 S3 122.6(7) . . ? S5 C6 S3 122.9(5) . . ? N4 C7 C8 122.8(9) . . ? N4 C7 S5 111.5(7) . . ? C8 C7 S5 125.6(8) . . ? C3 N1 N2 112.5(8) . . ? C3 N1 Ag1 126.6(7) . 3_775 ? N2 N1 Ag1 119.9(6) . 3_775 ? C2 N2 N1 113.7(8) . . ? C2 N2 Ag1 129.0(7) . . ? N1 N2 Ag1 116.7(6) . . ? C6 N3 N4 111.6(8) . . ? C6 N3 Ag2 128.0(7) . 3_675 ? N4 N3 Ag2 119.6(6) . 3_675 ? C7 N4 N3 113.7(7) . . ? C7 N4 Ag1 121.3(6) . . ? N3 N4 Ag1 124.9(6) . . ? O1 N5 O2 123.0(11) . . ? O1 N5 O3 119.2(12) . . ? O2 N5 O3 117.7(11) . . ? O5 N6 O4 121.3(11) . . ? O5 N6 O6 119.8(11) . . ? O4 N6 O6 118.4(12) . . ? C6 S3 C5 100.7(4) . 4_485 ? C6 S3 Ag2 108.5(3) . . ? C5 S3 Ag2 108.0(3) 4_485 . ? C6 S5 C7 88.9(5) . . ? C3 S6 C4 101.5(5) . . ? C3 S7 C2 87.2(5) . . ? 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 N3 Ag2 O1 N5 -76.6(7) 3_675 . . . ? S3 Ag2 O1 N5 107.0(7) . . . . ? Ag2 Ag2 O1 N5 8.4(8) 3_675 . . . ? N2 Ag1 O4 N6 -71.1(8) . . . . ? N1 Ag1 O4 N6 60.6(8) 3_775 . . . ? N4 Ag1 O4 N6 168.5(7) . . . . ? S6 C4 C5 S3 -177.2(5) . . . 4_686 ? S7 C3 N1 N2 -0.3(10) . . . . ? S6 C3 N1 N2 -177.4(6) . . . . ? S7 C3 N1 Ag1 168.5(4) . . . 3_775 ? S6 C3 N1 Ag1 -8.6(11) . . . 3_775 ? C1 C2 N2 N1 -179.4(9) . . . . ? S7 C2 N2 N1 -2.2(12) . . . . ? C1 C2 N2 Ag1 10.0(17) . . . . ? S7 C2 N2 Ag1 -172.9(4) . . . . ? C3 N1 N2 C2 1.6(12) . . . . ? Ag1 N1 N2 C2 -168.0(7) 3_775 . . . ? C3 N1 N2 Ag1 173.5(6) . . . . ? Ag1 N1 N2 Ag1 3.9(8) 3_775 . . . ? N1 Ag1 N2 C2 166.4(9) 3_775 . . . ? N4 Ag1 N2 C2 35.2(11) . . . . ? O4 Ag1 N2 C2 -76.3(10) . . . . ? N1 Ag1 N2 N1 -4.0(9) 3_775 . . . ? N4 Ag1 N2 N1 -135.2(6) . . . . ? O4 Ag1 N2 N1 113.3(7) . . . . ? S5 C6 N3 N4 -1.2(10) . . . . ? S3 C6 N3 N4 -174.8(6) . . . . ? S5 C6 N3 Ag2 168.1(4) . . . 3_675 ? S3 C6 N3 Ag2 -5.5(11) . . . 3_675 ? C8 C7 N4 N3 -177.0(8) . . . . ? S5 C7 N4 N3 1.1(10) . . . . ? C8 C7 N4 Ag1 1.7(13) . . . . ? S5 C7 N4 Ag1 179.8(4) . . . . ? C6 N3 N4 C7 0.1(11) . . . . ? Ag2 N3 N4 C7 -170.3(6) 3_675 . . . ? C6 N3 N4 Ag1 -178.6(5) . . . . ? Ag2 N3 N4 Ag1 11.1(9) 3_675 . . . ? N2 Ag1 N4 C7 59.3(8) . . . . ? N1 Ag1 N4 C7 -79.6(7) 3_775 . . . ? O4 Ag1 N4 C7 -177.6(7) . . . . ? N2 Ag1 N4 N3 -122.1(7) . . . . ? N1 Ag1 N4 N3 99.0(7) 3_775 . . . ? O4 Ag1 N4 N3 1.0(7) . . . . ? Ag2 O1 N5 O2 174.2(9) . . . . ? Ag2 O1 N5 O3 -8.2(12) . . . . ? Ag1 O4 N6 O5 17.3(13) . . . . ? Ag1 O4 N6 O6 -170.3(8) . . . . ? N3 C6 S3 C5 -138.4(7) . . . 4_485 ? S5 C6 S3 C5 48.6(6) . . . 4_485 ? N3 C6 S3 Ag2 -25.2(8) . . . . ? S5 C6 S3 Ag2 161.8(4) . . . . ? N3 Ag2 S3 C6 96.5(5) 3_675 . . . ? O1 Ag2 S3 C6 -91.1(4) . . . . ? Ag2 Ag2 S3 C6 31.2(3) 3_675 . . . ? N3 Ag2 S3 C5 -155.2(5) 3_675 . . 4_485 ? O1 Ag2 S3 C5 17.2(4) . . . 4_485 ? Ag2 Ag2 S3 C5 139.4(3) 3_675 . . 4_485 ? N3 C6 S5 C7 1.6(7) . . . . ? S3 C6 S5 C7 175.1(6) . . . . ? N4 C7 S5 C6 -1.5(7) . . . . ? C8 C7 S5 C6 176.6(9) . . . . ? N1 C3 S6 C4 -163.7(8) . . . . ? S7 C3 S6 C4 19.6(7) . . . . ? C5 C4 S6 C3 72.7(7) . . . . ? N1 C3 S7 C2 -0.8(8) . . . . ? S6 C3 S7 C2 176.1(7) . . . . ? N2 C2 S7 C3 1.7(9) . . . . ? C1 C2 S7 C3 179.1(9) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.565 _refine_diff_density_min -0.600 _refine_diff_density_rms 0.139 #===END data_5 _database_code_CSD 200127 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H21 Ag2 Cl2 N8 O8 S6' _chemical_formula_weight 932.41 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' N N 0.0061 0.0033 '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 8.233(19) _cell_length_b 13.30(3) _cell_length_c 15.49(3) _cell_angle_alpha 78.25(4) _cell_angle_beta 83.02(4) _cell_angle_gamma 84.41(4) _cell_volume 1644(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 699 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 22.62 _exptl_crystal_description noodle _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 0 _exptl_crystal_density_diffrn 1.884 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 922 _exptl_absorpt_coefficient_mu 1.786 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6637 _exptl_absorpt_correction_T_max 0.7165 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 5574 _diffrn_reflns_av_R_equivalents 0.0778 _diffrn_reflns_av_sigmaI/netI 0.2152 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.50 _diffrn_reflns_theta_max 25.02 _reflns_number_total 5153 _reflns_number_gt 2371 _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^)+(0.1000P)^2^+0.0000P] 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 5153 _refine_ls_number_parameters 384 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1849 _refine_ls_R_factor_gt 0.0888 _refine_ls_wR_factor_ref 0.2546 _refine_ls_wR_factor_gt 0.1985 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 0.977 _refine_ls_shift/su_max 0.010 _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 0.56464(16) 0.46814(10) 0.78186(8) 0.0480(4) Uani 1 1 d . . . Ag2 Ag 0.42556(16) 0.23082(10) 0.87534(9) 0.0519(5) Uani 1 1 d . . . S1 S 0.6705(5) 0.3713(4) 1.0801(3) 0.0487(11) Uani 1 1 d . . . S2 S 0.7782(5) 0.5452(3) 0.9383(3) 0.0471(11) Uani 1 1 d . . . S3 S 0.0121(5) 0.4488(4) 0.7419(3) 0.0536(12) Uani 1 1 d . . . S4 S 0.2245(6) 0.6233(4) 0.6847(3) 0.0559(12) Uani 1 1 d . . . S5 S 0.7517(5) 0.4544(3) 0.5722(3) 0.0495(11) Uani 1 1 d . . . S6 S 0.7417(6) 0.2271(4) 0.6040(3) 0.0550(12) Uani 1 1 d . . . N1 N 0.5513(15) 0.3097(10) 0.9639(9) 0.041(3) Uani 1 1 d . . . N2 N 0.6244(15) 0.3932(10) 0.9225(8) 0.039(3) Uani 1 1 d . . . N3 N 0.2388(14) 0.3520(9) 0.8208(8) 0.038(3) Uani 1 1 d . . . N4 N 0.2932(14) 0.4434(10) 0.7821(7) 0.038(3) Uani 1 1 d . . . N5 N 0.6178(15) 0.2380(10) 0.7540(8) 0.037(3) Uani 1 1 d . . . N6 N 0.6465(15) 0.3353(10) 0.7142(8) 0.039(3) Uani 1 1 d . . . N7 N 0.351(2) 0.0806(14) 0.9397(11) 0.075(5) Uani 1 1 d . . . N8 N 0.6562(18) 0.6155(13) 0.7266(10) 0.059(4) Uani 1 1 d . . . C1 C 0.497(2) 0.1950(15) 1.1080(12) 0.061(5) Uani 1 1 d . . . H1A H 0.4134 0.2172 1.1506 0.091 Uiso 1 1 calc R . . H1B H 0.5826 0.1539 1.1384 0.091 Uiso 1 1 calc R . . H1C H 0.4498 0.1549 1.0738 0.091 Uiso 1 1 calc R . . C2 C 0.5663(18) 0.2875(11) 1.0475(11) 0.041(4) Uani 1 1 d . . . C3 C 0.6841(18) 0.4350(12) 0.9755(12) 0.046(4) Uani 1 1 d . . . C4 C 0.9272(16) 0.5359(12) 1.0096(10) 0.033(3) Uani 1 1 d . . . H4A H 0.9642 0.6039 1.0059 0.040 Uiso 1 1 calc R . . H4B H 0.8789 0.5126 1.0698 0.040 Uiso 1 1 calc R . . C5 C 0.006(2) 0.2541(14) 0.8334(13) 0.065(6) Uani 1 1 d . . . H5A H 0.0373 0.2058 0.7949 0.097 Uiso 1 1 calc R . . H5B H -0.1099 0.2718 0.8350 0.097 Uiso 1 1 calc R . . H5C H 0.0335 0.2238 0.8920 0.097 Uiso 1 1 calc R . . C6 C 0.0912(17) 0.3441(14) 0.8012(10) 0.044(4) Uani 1 1 d . . . C7 C 0.1914(18) 0.5000(11) 0.7409(10) 0.034(3) Uani 1 1 d U . . C8 C 0.302(2) 0.5968(13) 0.5794(10) 0.048(4) Uani 1 1 d . . . H8A H 0.3571 0.6556 0.5450 0.058 Uiso 1 1 calc R . . H8B H 0.3830 0.5383 0.5870 0.058 Uiso 1 1 calc R . . C9 C 0.180(2) 0.5754(15) 0.5335(10) 0.052(5) Uani 1 1 d . . . H9A H 0.1001 0.6346 0.5258 0.062 Uiso 1 1 calc R . . H9B H 0.1235 0.5178 0.5692 0.062 Uiso 1 1 calc R . . C10 C 0.7120(19) 0.3418(14) 0.6343(10) 0.048(4) Uani 1 1 d . . . C11 C 0.656(2) 0.1767(12) 0.7052(11) 0.041(4) Uani 1 1 d . . . C12 C 0.630(3) 0.0700(15) 0.7301(15) 0.087(8) Uani 1 1 d . . . H12A H 0.6720 0.0426 0.7861 0.131 Uiso 1 1 calc R . . H12B H 0.6868 0.0344 0.6859 0.131 Uiso 1 1 calc R . . H12C H 0.5151 0.0610 0.7352 0.131 Uiso 1 1 calc R . . C13 C 0.284(2) 0.0169(13) 0.9819(11) 0.046(4) Uani 1 1 d . . . C14 C 0.201(2) -0.0595(14) 1.0432(13) 0.065(5) Uani 1 1 d . . . H14A H 0.1414 -0.0295 1.0901 0.097 Uiso 1 1 calc R . . H14B H 0.2792 -0.1129 1.0674 0.097 Uiso 1 1 calc R . . H14C H 0.1259 -0.0882 1.0137 0.097 Uiso 1 1 calc R . . C15 C 0.715(2) 0.6852(13) 0.6962(11) 0.049(5) Uani 1 1 d . . . C16 C 0.800(3) 0.7764(17) 0.6557(14) 0.079(6) Uani 1 1 d . . . H16A H 0.7914 0.8221 0.6969 0.119 Uiso 1 1 calc R . . H16B H 0.7502 0.8105 0.6034 0.119 Uiso 1 1 calc R . . H16C H 0.9130 0.7570 0.6400 0.119 Uiso 1 1 calc R . . Cl1 Cl 0.7281(6) 0.7285(4) 0.4142(4) 0.0655(13) Uani 1 1 d . . . O1 O 0.751(5) 0.793(2) 0.3439(18) 0.239(17) Uani 1 1 d . . . O2 O 0.646(2) 0.6517(14) 0.3928(12) 0.109(6) Uani 1 1 d . . . O3 O 0.628(2) 0.7787(19) 0.4703(15) 0.148(9) Uani 1 1 d . . . O4 O 0.872(2) 0.692(2) 0.450(2) 0.181(11) Uani 1 1 d . . . Cl2 Cl 0.0181(7) 0.1855(5) 0.1305(4) 0.0760(15) Uani 1 1 d . . . O5 O 0.1338(19) 0.1119(12) 0.1703(12) 0.107(6) Uani 1 1 d . . . O6 O 0.010(2) 0.2747(15) 0.1615(12) 0.119(7) Uani 1 1 d . . . O7 O 0.050(4) 0.2129(17) 0.0432(14) 0.168(10) Uani 1 1 d . . . O8 O -0.129(3) 0.152(2) 0.158(2) 0.232(16) Uani 1 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 0.0500(8) 0.0547(9) 0.0380(8) -0.0032(6) -0.0047(6) -0.0089(6) Ag2 0.0516(8) 0.0512(9) 0.0481(9) 0.0077(6) -0.0102(7) -0.0107(6) S1 0.047(2) 0.069(3) 0.029(2) -0.003(2) -0.019(2) 0.002(2) S2 0.041(2) 0.048(3) 0.052(3) -0.005(2) -0.015(2) 0.0010(18) S3 0.036(2) 0.079(3) 0.040(3) 0.008(2) -0.015(2) -0.002(2) S4 0.074(3) 0.056(3) 0.038(3) -0.010(2) -0.013(2) 0.003(2) S5 0.057(3) 0.060(3) 0.029(2) -0.001(2) -0.001(2) -0.012(2) S6 0.070(3) 0.055(3) 0.036(3) -0.009(2) 0.001(2) 0.007(2) N1 0.040(7) 0.049(8) 0.033(8) -0.002(7) -0.010(6) -0.005(6) N2 0.037(7) 0.037(8) 0.038(8) 0.006(6) -0.019(6) 0.006(6) N3 0.036(7) 0.035(7) 0.037(8) 0.007(6) -0.007(6) -0.002(5) N4 0.030(7) 0.066(9) 0.015(7) -0.003(6) -0.011(6) 0.014(6) N5 0.038(7) 0.044(8) 0.026(7) 0.005(7) -0.006(6) -0.001(6) N6 0.048(8) 0.051(9) 0.023(7) -0.019(6) 0.004(6) -0.010(6) N7 0.077(12) 0.072(12) 0.063(12) 0.015(10) -0.011(10) 0.005(9) N8 0.055(9) 0.063(11) 0.051(10) 0.003(8) 0.001(8) 0.006(8) C1 0.060(12) 0.075(13) 0.043(11) 0.006(10) -0.003(10) -0.025(10) C2 0.040(9) 0.037(9) 0.040(11) 0.009(8) -0.004(8) -0.004(7) C3 0.029(8) 0.047(10) 0.057(12) -0.010(9) 0.010(8) 0.003(7) C4 0.030(8) 0.048(9) 0.025(8) -0.010(7) -0.012(6) 0.002(6) C5 0.060(11) 0.060(12) 0.069(13) 0.026(10) -0.029(10) -0.028(10) C6 0.025(8) 0.083(13) 0.017(8) 0.009(8) -0.011(7) 0.003(8) C7 0.036(5) 0.040(5) 0.027(5) -0.006(4) -0.003(4) 0.000(4) C8 0.060(11) 0.048(10) 0.030(9) 0.017(8) -0.015(8) -0.011(8) C9 0.046(10) 0.084(13) 0.022(9) 0.004(9) -0.015(8) -0.006(9) C10 0.039(9) 0.087(13) 0.020(9) -0.010(9) -0.005(8) -0.013(9) C11 0.058(10) 0.025(9) 0.036(10) 0.002(8) 0.000(8) -0.003(7) C12 0.15(2) 0.048(13) 0.070(15) -0.041(11) 0.017(15) -0.015(12) C13 0.056(11) 0.037(10) 0.034(10) 0.017(8) 0.004(9) -0.006(8) C14 0.074(13) 0.044(11) 0.070(14) -0.005(10) 0.012(11) -0.007(9) C15 0.066(12) 0.034(10) 0.046(11) -0.003(8) -0.002(9) -0.023(9) C16 0.077(15) 0.102(17) 0.054(13) -0.001(12) 0.001(12) -0.023(13) Cl1 0.058(3) 0.076(4) 0.061(3) -0.011(3) -0.008(3) -0.002(3) O1 0.41(5) 0.15(2) 0.13(2) 0.054(18) -0.03(3) -0.06(3) O2 0.109(12) 0.106(13) 0.127(15) -0.038(11) -0.063(12) 0.017(10) O3 0.081(12) 0.24(2) 0.152(19) -0.124(19) -0.021(12) 0.037(14) O4 0.089(13) 0.24(3) 0.26(3) -0.13(2) -0.099(17) 0.047(15) Cl2 0.072(4) 0.085(4) 0.072(4) -0.008(3) -0.036(3) 0.013(3) O5 0.082(10) 0.095(12) 0.122(14) 0.046(10) -0.055(10) 0.011(8) O6 0.133(15) 0.135(16) 0.098(13) -0.054(12) -0.055(11) 0.065(12) O7 0.30(3) 0.128(17) 0.077(14) -0.028(13) -0.039(17) 0.043(18) O8 0.104(16) 0.18(2) 0.37(4) 0.08(3) -0.05(2) -0.084(16) _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 N8 2.142(18) . ? Ag1 N6 2.242(12) . ? Ag1 N4 2.290(13) . ? Ag1 N2 2.294(13) . ? Ag2 N7 2.154(18) . ? Ag2 N3 2.226(13) . ? Ag2 N1 2.280(13) . ? Ag2 N5 2.298(12) . ? S1 C2 1.659(17) . ? S1 C3 1.665(19) . ? S2 C3 1.688(17) . ? S2 C4 1.727(15) . ? S3 C6 1.629(17) . ? S3 C7 1.682(15) . ? S4 C7 1.723(16) . ? S4 C8 1.770(17) . ? S5 C10 1.644(18) . ? S5 C9 1.776(16) 2_666 ? S6 C10 1.673(19) . ? S6 C11 1.674(16) . ? N1 C2 1.29(2) . ? N1 N2 1.325(16) . ? N2 C3 1.25(2) . ? N3 C6 1.306(18) . ? N3 N4 1.335(16) . ? N4 C7 1.221(18) . ? N5 C11 1.216(18) . ? N5 N6 1.346(17) . ? N6 C10 1.277(17) . ? N7 C13 1.108(19) . ? N8 C15 1.083(19) . ? C1 C2 1.50(2) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C4 C4 1.50(3) 2_767 ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.42(2) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C8 C9 1.39(2) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 S5 1.776(16) 2_666 ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C11 C12 1.42(2) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.41(2) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.45(3) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? Cl1 O1 1.25(2) . ? Cl1 O3 1.354(17) . ? Cl1 O4 1.38(2) . ? Cl1 O2 1.391(17) . ? Cl2 O8 1.32(2) . ? Cl2 O7 1.33(2) . ? Cl2 O6 1.360(18) . ? Cl2 O5 1.401(15) . ? 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 N8 Ag1 N6 119.1(5) . . ? N8 Ag1 N4 120.5(5) . . ? N6 Ag1 N4 92.4(4) . . ? N8 Ag1 N2 117.1(5) . . ? N6 Ag1 N2 98.9(5) . . ? N4 Ag1 N2 104.3(4) . . ? N7 Ag2 N3 119.6(6) . . ? N7 Ag2 N1 113.4(6) . . ? N3 Ag2 N1 103.1(5) . . ? N7 Ag2 N5 116.8(6) . . ? N3 Ag2 N5 100.2(5) . . ? N1 Ag2 N5 101.2(5) . . ? C2 S1 C3 87.1(9) . . ? C3 S2 C4 103.1(9) . . ? C6 S3 C7 87.2(8) . . ? C7 S4 C8 99.5(7) . . ? C10 S5 C9 103.6(8) . 2_666 ? C10 S6 C11 87.3(8) . . ? C2 N1 N2 113.2(12) . . ? C2 N1 Ag2 131.9(10) . . ? N2 N1 Ag2 114.9(10) . . ? C3 N2 N1 111.5(13) . . ? C3 N2 Ag1 126.8(12) . . ? N1 N2 Ag1 119.0(9) . . ? C6 N3 N4 111.2(12) . . ? C6 N3 Ag2 130.3(11) . . ? N4 N3 Ag2 116.5(9) . . ? C7 N4 N3 112.8(12) . . ? C7 N4 Ag1 127.5(11) . . ? N3 N4 Ag1 118.9(9) . . ? C11 N5 N6 112.8(12) . . ? C11 N5 Ag2 130.0(11) . . ? N6 N5 Ag2 112.4(9) . . ? C10 N6 N5 112.6(13) . . ? C10 N6 Ag1 125.8(12) . . ? N5 N6 Ag1 121.3(9) . . ? C13 N7 Ag2 163.4(16) . . ? C15 N8 Ag1 173.5(15) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C1 122.9(14) . . ? N1 C2 S1 112.8(11) . . ? C1 C2 S1 124.3(13) . . ? N2 C3 S1 115.2(13) . . ? N2 C3 S2 120.1(14) . . ? S1 C3 S2 124.6(11) . . ? C4 C4 S2 113.7(13) 2_767 . ? C4 C4 H4A 108.8 2_767 . ? S2 C4 H4A 108.8 . . ? C4 C4 H4B 108.8 2_767 . ? S2 C4 H4B 108.8 . . ? H4A C4 H4B 107.7 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N3 C6 C5 122.3(15) . . ? N3 C6 S3 113.8(12) . . ? C5 C6 S3 123.8(12) . . ? N4 C7 S3 114.9(12) . . ? N4 C7 S4 123.8(12) . . ? S3 C7 S4 121.3(10) . . ? C9 C8 S4 112.1(13) . . ? C9 C8 H8A 109.2 . . ? S4 C8 H8A 109.2 . . ? C9 C8 H8B 109.2 . . ? S4 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C8 C9 S5 114.8(13) . 2_666 ? C8 C9 H9A 108.6 . . ? S5 C9 H9A 108.6 2_666 . ? C8 C9 H9B 108.6 . . ? S5 C9 H9B 108.6 2_666 . ? H9A C9 H9B 107.5 . . ? N6 C10 S5 120.7(14) . . ? N6 C10 S6 112.3(13) . . ? S5 C10 S6 127.0(9) . . ? N5 C11 C12 123.8(15) . . ? N5 C11 S6 114.9(12) . . ? C12 C11 S6 121.3(13) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N7 C13 C14 174(2) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N8 C15 C16 178(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O1 Cl1 O3 106(2) . . ? O1 Cl1 O4 112(2) . . ? O3 Cl1 O4 110.1(14) . . ? O1 Cl1 O2 105.3(19) . . ? O3 Cl1 O2 110.0(13) . . ? O4 Cl1 O2 113.0(13) . . ? O8 Cl2 O7 115(2) . . ? O8 Cl2 O6 102.7(18) . . ? O7 Cl2 O6 105.2(14) . . ? O8 Cl2 O5 107.6(15) . . ? O7 Cl2 O5 113.9(14) . . ? O6 Cl2 O5 111.9(12) . . ? 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 N7 Ag2 N1 C2 -10.6(16) . . . . ? N3 Ag2 N1 C2 120.1(15) . . . . ? N5 Ag2 N1 C2 -136.6(15) . . . . ? N7 Ag2 N1 N2 168.6(10) . . . . ? N3 Ag2 N1 N2 -60.7(10) . . . . ? N5 Ag2 N1 N2 42.6(10) . . . . ? C2 N1 N2 C3 -3.7(18) . . . . ? Ag2 N1 N2 C3 177.0(11) . . . . ? C2 N1 N2 Ag1 -166.0(11) . . . . ? Ag2 N1 N2 Ag1 14.6(12) . . . . ? N8 Ag1 N2 C3 11.1(15) . . . . ? N6 Ag1 N2 C3 140.4(13) . . . . ? N4 Ag1 N2 C3 -124.8(13) . . . . ? N8 Ag1 N2 N1 170.5(10) . . . . ? N6 Ag1 N2 N1 -60.2(10) . . . . ? N4 Ag1 N2 N1 34.5(11) . . . . ? N7 Ag2 N3 C6 -18.3(15) . . . . ? N1 Ag2 N3 C6 -145.2(13) . . . . ? N5 Ag2 N3 C6 110.7(13) . . . . ? N7 Ag2 N3 N4 179.7(9) . . . . ? N1 Ag2 N3 N4 52.8(10) . . . . ? N5 Ag2 N3 N4 -51.3(10) . . . . ? C6 N3 N4 C7 3.0(17) . . . . ? Ag2 N3 N4 C7 168.3(10) . . . . ? C6 N3 N4 Ag1 -168.2(9) . . . . ? Ag2 N3 N4 Ag1 -2.9(12) . . . . ? N8 Ag1 N4 C7 13.3(14) . . . . ? N6 Ag1 N4 C7 -112.8(13) . . . . ? N2 Ag1 N4 C7 147.3(12) . . . . ? N8 Ag1 N4 N3 -176.9(9) . . . . ? N6 Ag1 N4 N3 57.0(10) . . . . ? N2 Ag1 N4 N3 -42.8(10) . . . . ? N7 Ag2 N5 C11 21.3(17) . . . . ? N3 Ag2 N5 C11 -109.4(15) . . . . ? N1 Ag2 N5 C11 145.0(15) . . . . ? N7 Ag2 N5 N6 174.9(10) . . . . ? N3 Ag2 N5 N6 44.2(10) . . . . ? N1 Ag2 N5 N6 -61.5(10) . . . . ? C11 N5 N6 C10 -1.9(18) . . . . ? Ag2 N5 N6 C10 -160.2(11) . . . . ? C11 N5 N6 Ag1 173.3(11) . . . . ? Ag2 N5 N6 Ag1 15.1(12) . . . . ? N8 Ag1 N6 C10 -17.9(15) . . . . ? N4 Ag1 N6 C10 109.3(13) . . . . ? N2 Ag1 N6 C10 -145.8(13) . . . . ? N8 Ag1 N6 N5 167.6(10) . . . . ? N4 Ag1 N6 N5 -65.2(11) . . . . ? N2 Ag1 N6 N5 39.7(11) . . . . ? N3 Ag2 N7 C13 -45(6) . . . . ? N1 Ag2 N7 C13 77(6) . . . . ? N5 Ag2 N7 C13 -166(6) . . . . ? N6 Ag1 N8 C15 -33(14) . . . . ? N4 Ag1 N8 C15 -145(14) . . . . ? N2 Ag1 N8 C15 86(14) . . . . ? N2 N1 C2 C1 -178.7(14) . . . . ? Ag2 N1 C2 C1 0(2) . . . . ? N2 N1 C2 S1 1.0(17) . . . . ? Ag2 N1 C2 S1 -179.8(7) . . . . ? C3 S1 C2 N1 1.3(13) . . . . ? C3 S1 C2 C1 -179.0(15) . . . . ? N1 N2 C3 S1 4.8(17) . . . . ? Ag1 N2 C3 S1 165.4(7) . . . . ? N1 N2 C3 S2 -178.0(10) . . . . ? Ag1 N2 C3 S2 -17.3(19) . . . . ? C2 S1 C3 N2 -3.5(14) . . . . ? C2 S1 C3 S2 179.4(11) . . . . ? C4 S2 C3 N2 -148.4(13) . . . . ? C4 S2 C3 S1 28.6(12) . . . . ? C3 S2 C4 C4 76.6(16) . . . 2_767 ? N4 N3 C6 C5 179.5(15) . . . . ? Ag2 N3 C6 C5 17(2) . . . . ? N4 N3 C6 S3 -3.9(16) . . . . ? Ag2 N3 C6 S3 -166.6(8) . . . . ? C7 S3 C6 N3 2.9(12) . . . . ? C7 S3 C6 C5 179.4(16) . . . . ? N3 N4 C7 S3 -0.9(16) . . . . ? Ag1 N4 C7 S3 169.5(6) . . . . ? N3 N4 C7 S4 179.4(10) . . . . ? Ag1 N4 C7 S4 -10.3(19) . . . . ? C6 S3 C7 N4 -1.1(12) . . . . ? C6 S3 C7 S4 178.6(10) . . . . ? C8 S4 C7 N4 90.9(14) . . . . ? C8 S4 C7 S3 -88.8(10) . . . . ? C7 S4 C8 C9 75.6(14) . . . . ? S4 C8 C9 S5 -178.9(9) . . . 2_666 ? N5 N6 C10 S5 177.9(11) . . . . ? Ag1 N6 C10 S5 2.9(19) . . . . ? N5 N6 C10 S6 0.0(16) . . . . ? Ag1 N6 C10 S6 -174.9(7) . . . . ? C9 S5 C10 N6 -174.3(13) 2_666 . . . ? C9 S5 C10 S6 3.2(14) 2_666 . . . ? C11 S6 C10 N6 1.2(13) . . . . ? C11 S6 C10 S5 -176.5(13) . . . . ? N6 N5 C11 C12 -176.8(19) . . . . ? Ag2 N5 C11 C12 -23(3) . . . . ? N6 N5 C11 S6 2.9(18) . . . . ? Ag2 N5 C11 S6 156.3(8) . . . . ? C10 S6 C11 N5 -2.4(14) . . . . ? C10 S6 C11 C12 177.3(19) . . . . ? Ag2 N7 C13 C14 -57(22) . . . . ? Ag1 N8 C15 C16 -20(67) . . . . ? _diffrn_measured_fraction_theta_max 0.888 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.888 _refine_diff_density_max 1.236 _refine_diff_density_min -1.293 _refine_diff_density_rms 0.175 #===END