# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_global # *** Added by check_cif _journal_coden_Cambridge 440 _publ_requested_journal 'New Journal of Chemistry' loop_ _publ_author_name 'Jia, Chunyang' 'Liu, Cai-Ming' 'Xu, Wei' 'Zhang, Deqing' 'Zhu, Daoben' 'Huaiming Hu' _publ_contact_author_name 'Dr Deqing Zhang' _publ_contact_author_address ; Organic Solids Laboratory Institute of Chemistry, Chinese Academy of Sciences Beijing 100080 CHINA ; _publ_contact_author_email 'DQZHANG@INFOC3.ICAS.AC.CN' _publ_section_title ; Novel silver (I) complexes derived from tetrakis(methylthio)- tetrathiafulvalene and bis(ethylenedithio)tetrathiafulvalene with 3D and 1D structures ; data_compound1 _database_code_CSD 166350 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H6 Ag N O3 S4' _chemical_formula_weight 364.22 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' 'S' 'S' 0.1246 0.1234 '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' '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 P21/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 14.240(3) _cell_length_b 9.1260(18) _cell_length_c 8.1013(16) _cell_angle_alpha 90.00 _cell_angle_beta 92.93(3) _cell_angle_gamma 90.00 _cell_volume 1051.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9769 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 33.45 _exptl_crystal_description platelet _exptl_crystal_colour orange _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.05 _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.301 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 2.688 _exptl_absorpt_correction_type 'empirical'(SADABS,Sheldrick 1996)' _exptl_absorpt_correction_T_min 0.5356 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_absorpt_process_details ? _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 15X15microns _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9769 _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_av_sigmaI/netI 0.0385 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 33.45 _reflns_number_total 3893 _reflns_number_gt 2545 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; SMART :BRUKER MOLECULAR ANALYSIS Research ToolV5.618 Copyr.1997-00 BrukerAXS ; _computing_cell_refinement ; SMART :BRUKER MOLECULAR ANALYSIS Research ToolV5.618 Copyr.1997-00 BrukerAXS ; _computing_data_reduction 'Bruker SAINT' _computing_structure_solution ; Sheldrick, G. M. (1997) SHELXS97, Program for the Solution of Crystal Structure, University of Gottingen, Germany. ; _computing_structure_refinement ; Sheldrick, G. M. (1997) SHELXL97, Program for the Refinement of Crystal Structure, University of Gottingen, Germany. ; _computing_molecular_graphics ; Interactive Molecular Graphics XP, Virsion 4.2 for MSDOS (1990), Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. ; _computing_publication_material ; Sheldrick, G. M. (1997) SHELXL97, Program for the refinement of Crystal Structure, University of Gottingen, Germany. ; _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^)+(0.0349P)^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 3893 _refine_ls_number_parameters 127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0568 _refine_ls_R_factor_gt 0.0367 _refine_ls_wR_factor_ref 0.0788 _refine_ls_wR_factor_gt 0.0734 _refine_ls_goodness_of_fit_ref 0.879 _refine_ls_restrained_S_all 0.879 _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 0.121427(15) 0.48161(3) 0.39034(3) 0.04974(9) Uani 1 1 d . . . S1 S 0.30354(5) 0.48149(7) 0.47451(8) 0.04208(16) Uani 1 1 d . . . S2 S 0.18732(4) 0.65216(7) 0.15354(8) 0.04149(16) Uani 1 1 d . . . S3 S 0.46895(5) 0.48327(8) 0.26221(9) 0.04654(17) Uani 1 1 d . . . S4 S 0.36662(5) 0.62098(9) -0.02151(9) 0.04932(18) Uani 1 1 d . . . C1 C 0.3348(2) 0.2908(3) 0.4968(4) 0.0598(8) Uani 1 1 d . . . H1A H 0.4006 0.2827 0.5278 0.090 Uiso 1 1 calc R . . H1B H 0.3218 0.2411 0.3937 0.090 Uiso 1 1 calc R . . H1C H 0.2987 0.2471 0.5807 0.090 Uiso 1 1 calc R . . C2 C 0.1338(2) 0.5658(4) -0.0289(4) 0.0549(7) Uani 1 1 d . . . H2A H 0.1521 0.6172 -0.1255 0.082 Uiso 1 1 calc R . . H2B H 0.0666 0.5687 -0.0239 0.082 Uiso 1 1 calc R . . H2C H 0.1543 0.4658 -0.0340 0.082 Uiso 1 1 calc R . . C3 C 0.30230(16) 0.5858(3) 0.1534(3) 0.0349(5) Uani 1 1 d . . . C4 C 0.34940(17) 0.5210(3) 0.2835(3) 0.0358(5) Uani 1 1 d . . . C5 C 0.46624(18) 0.5214(3) 0.0488(3) 0.0391(6) Uani 1 1 d . . . N1 N 0.07084(16) 0.1924(2) 0.2102(3) 0.0419(5) Uani 1 1 d . . . O1 O 0.14946(16) 0.2396(3) 0.1840(3) 0.0720(7) Uani 1 1 d . . . O2 O 0.02102(15) 0.2570(2) 0.3067(3) 0.0620(6) Uani 1 1 d . . . O3 O 0.04211(13) 0.0772(2) 0.1405(2) 0.0504(5) 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 0.04059(13) 0.05217(16) 0.05743(15) 0.00319(10) 0.01192(10) -0.00172(9) S1 0.0431(4) 0.0438(4) 0.0395(3) -0.0016(3) 0.0042(3) 0.0022(3) S2 0.0343(3) 0.0364(4) 0.0538(4) -0.0009(3) 0.0030(3) 0.0046(2) S3 0.0312(3) 0.0573(5) 0.0510(4) 0.0059(3) 0.0010(3) 0.0020(3) S4 0.0423(4) 0.0525(4) 0.0541(4) 0.0166(3) 0.0115(3) 0.0092(3) C1 0.0615(19) 0.0517(19) 0.0670(19) 0.0198(16) 0.0131(15) 0.0143(14) C2 0.0464(17) 0.069(2) 0.0483(16) 0.0041(15) -0.0072(13) -0.0048(14) C3 0.0310(11) 0.0294(13) 0.0447(13) -0.0020(10) 0.0043(10) -0.0007(9) C4 0.0309(12) 0.0318(13) 0.0449(13) -0.0059(10) 0.0026(10) -0.0023(9) C5 0.0340(12) 0.0333(13) 0.0503(14) 0.0056(11) 0.0054(11) -0.0031(10) N1 0.0448(13) 0.0380(13) 0.0421(11) 0.0029(10) -0.0034(10) -0.0035(10) O1 0.0558(13) 0.0706(16) 0.0909(16) -0.0133(13) 0.0154(12) -0.0274(11) O2 0.0561(13) 0.0544(13) 0.0762(13) -0.0216(11) 0.0111(11) 0.0027(10) O3 0.0536(12) 0.0486(12) 0.0494(11) -0.0129(9) 0.0065(9) -0.0172(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 O3 2.4305(19) 4_566 ? Ag1 O3 2.4875(19) 2 ? Ag1 O2 2.570(2) . ? Ag1 S1 2.6476(10) . ? Ag1 S2 2.6772(9) . ? S1 C4 1.748(3) . ? S1 C1 1.803(3) . ? S2 C3 1.746(2) . ? S2 C2 1.808(3) . ? S3 C4 1.754(3) . ? S3 C5 1.762(3) . ? S4 C5 1.755(3) . ? S4 C3 1.756(2) . ? C3 C4 1.355(4) . ? C5 C5 1.334(5) 3_665 ? N1 O1 1.228(3) . ? N1 O2 1.232(3) . ? N1 O3 1.252(3) . ? O3 Ag1 2.4305(19) 4_565 ? O3 Ag1 2.4875(19) 2_545 ? 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 O3 Ag1 O3 71.86(7) 4_566 2 ? O3 Ag1 O2 76.57(7) 4_566 . ? O3 Ag1 O2 75.40(7) 2 . ? O3 Ag1 S1 106.03(5) 4_566 . ? O3 Ag1 S1 157.78(5) 2 . ? O2 Ag1 S1 126.29(5) . . ? O3 Ag1 S2 157.07(5) 4_566 . ? O3 Ag1 S2 94.86(5) 2 . ? O2 Ag1 S2 119.03(5) . . ? S1 Ag1 S2 79.05(3) . . ? C4 S1 C1 100.72(13) . . ? C4 S1 Ag1 100.21(9) . . ? C1 S1 Ag1 105.06(11) . . ? C3 S2 C2 101.80(13) . . ? C3 S2 Ag1 99.30(9) . . ? C2 S2 Ag1 100.59(11) . . ? C4 S3 C5 94.88(13) . . ? C5 S4 C3 95.15(12) . . ? C4 C3 S2 125.30(19) . . ? C4 C3 S4 116.70(19) . . ? S2 C3 S4 117.69(14) . . ? C3 C4 S1 125.86(19) . . ? C3 C4 S3 116.96(19) . . ? S1 C4 S3 117.07(15) . . ? C5 C5 S4 123.7(3) 3_665 . ? C5 C5 S3 122.9(3) 3_665 . ? S4 C5 S3 113.41(15) . . ? O1 N1 O2 120.1(2) . . ? O1 N1 O3 119.7(2) . . ? O2 N1 O3 120.1(2) . . ? N1 O2 Ag1 102.59(16) . . ? N1 O3 Ag1 113.98(15) . 4_565 ? N1 O3 Ag1 128.50(17) . 2_545 ? Ag1 O3 Ag1 108.14(7) 4_565 2_545 ? _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 33.45 _diffrn_measured_fraction_theta_full 0.947 _refine_diff_density_max 1.491 _refine_diff_density_min -0.504 _refine_diff_density_rms 0.095 _END #CIF file for complex 2 data_compound2 _database_code_CSD 180255 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H8 Ag N2 O6 S8' _chemical_formula_weight 616.53 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 Cc 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' _cell_length_a 27.637(6) _cell_length_b 4.2730(9) _cell_length_c 18.839(4) _cell_angle_alpha 90.00 _cell_angle_beta 125.52(3) _cell_angle_gamma 90.00 _cell_volume 1810.7(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7911 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 33.33 _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.262 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1220 _exptl_absorpt_coefficient_mu 2.070 _exptl_absorpt_correction_type 'empirical'(SADABS,Sheldrick 1996)' _exptl_absorpt_correction_T_min 0.5789 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _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 15X15microns _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7911 _diffrn_reflns_av_R_equivalents 0.0745 _diffrn_reflns_av_sigmaI/netI 0.1745 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 33.33 _reflns_number_total 4508 _reflns_number_gt 1614 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; SMART :BRUKER MOLECULAR ANALYSIS Research ToolV5.618 Copyr.1997-00 BrukerAXS ; _computing_cell_refinement ; SMART :BRUKER MOLECULAR ANALYSIS Research ToolV5.618 Copyr.1997-00 BrukerAXS ; _computing_data_reduction 'Bruker SAINT' _computing_structure_solution ; Sheldrick, G. M. (1997) SHELXS97, Program for the Solution of Crystal Structure, University of Gottingen, Germany. ; _computing_structure_refinement ; Sheldrick, G. M. (1997) SHELXL97, Program for the Refinement of Crystal Structure, University of Gottingen, Germany. ; _computing_molecular_graphics ; Interactive Molecular Graphics XP, Virsion 4.2 for MSDOS (1990), Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. ; _computing_publication_material ; Sheldrick, G. M. (1997) SHELXL97, Program for the refinement of Crystal Structure, University of Gottingen, Germany. ; _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^)+(0.0205P)^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 0.00 _refine_ls_number_reflns 4508 _refine_ls_number_parameters 216 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1692 _refine_ls_R_factor_gt 0.0490 _refine_ls_wR_factor_ref 0.0925 _refine_ls_wR_factor_gt 0.0716 _refine_ls_goodness_of_fit_ref 0.762 _refine_ls_restrained_S_all 0.762 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.005 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 0.13186(2) 0.11156(4) 0.39990(3) 0.07153(7) Uani 1 1 d . . . S1 S 0.55276(2) 0.65421(17) 0.92114(3) 0.0538(2) Uani 1 1 d . . . S2 S 0.44928(2) 0.30245(17) 0.94979(3) 0.0551(2) Uani 1 1 d . . . S3 S 0.38084(2) 0.18800(17) 0.76174(3) 0.0522(2) Uani 1 1 d . . . S4 S 0.464086(19) 0.49959(14) 0.73574(3) 0.03684(18) Uani 1 1 d . . . S5 S 0.381051(18) 0.30751(15) 0.53303(3) 0.04070(19) Uani 1 1 d . . . S6 S 0.29837(2) 0.01033(18) 0.55782(3) 0.0523(2) Uani 1 1 d . . . S7 S 0.209528(19) -0.14926(15) 0.37180(3) 0.0402(2) Uani 1 1 d . . . S8 S 0.31378(2) 0.19552(15) 0.34545(3) 0.0454(2) Uani 1 1 d . . . C1 C 0.56562(9) 0.4611(6) 1.01959(12) 0.0614(11) Uani 1 1 d . . . H1A H 0.5689 0.2368 1.0156 0.074 Uiso 1 1 calc R . . H1B H 0.6028 0.5353 1.0712 0.074 Uiso 1 1 calc R . . C2 C 0.51378(7) 0.5313(6) 1.02850(11) 0.0481(9) Uani 1 1 d . . . H2A H 0.5040 0.7523 1.0187 0.058 Uiso 1 1 calc R . . H2B H 0.5261 0.4798 1.0870 0.058 Uiso 1 1 calc R . . C3 C 0.44259(7) 0.3470(5) 0.85245(11) 0.0351(7) Uani 1 1 d . . . C4 C 0.48207(8) 0.4924(5) 0.83964(12) 0.0432(8) Uani 1 1 d . . . C5 C 0.40236(7) 0.2991(6) 0.69687(10) 0.0356(7) Uani 1 1 d . . . C6 C 0.36640(8) 0.2107(5) 0.61013(11) 0.0328(7) Uani 1 1 d . . . C7 C 0.27766(7) 0.0135(5) 0.45176(10) 0.0289(7) Uani 1 1 d . . . C8 C 0.31561(8) 0.1539(5) 0.43894(11) 0.0338(8) Uani 1 1 d . . . C9 C 0.24686(10) -0.0177(6) 0.27060(14) 0.0775(11) Uani 1 1 d . . . H9A H 0.2329 0.0485 0.2123 0.093 Uiso 1 1 calc R . . H9B H 0.2578 -0.2365 0.2756 0.093 Uiso 1 1 calc R . . C10 C 0.19796(8) -0.0028(6) 0.27542(11) 0.0484(9) Uani 1 1 d . . . H10A H 0.1653 -0.1177 0.2264 0.058 Uiso 1 1 calc R . . H10B H 0.1857 0.2141 0.2687 0.058 Uiso 1 1 calc R . . N1 N 0.20787(5) 0.4890(3) 0.57609(7) 0.0118(3) Uiso 1 1 d . . . O11 O 0.19069(7) 0.5585(4) 0.50254(11) 0.0856(6) Uiso 1 1 d . A . O12 O 0.16952(8) 0.5257(6) 0.60074(14) 0.0658(7) Uiso 0.70 1 d P A 1 O13 O 0.26177(6) 0.5630(4) 0.64512(10) 0.0318(5) Uiso 0.70 1 d P A 1 O12' O 0.1775(2) 0.2758(13) 0.5697(3) 0.0620(17) Uiso 0.30 1 d P A 2 O13' O 0.2290(3) 0.6786(16) 0.6248(4) 0.104(2) Uiso 0.30 1 d P A 2 N2 N 0.07081(14) 0.5526(10) 0.2248(2) 0.2021(18) Uiso 1 1 d . . . O21 O 0.06214(6) 0.5022(4) 0.29293(10) 0.0610(5) Uiso 1 1 d . . . O23 O 0.00796(7) 0.5122(5) 0.15704(12) 0.0992(7) Uiso 1 1 d . . . O22 O 0.09430(9) 0.4326(6) 0.21367(15) 0.0328(7) Uiso 0.50 1 d P . . O22' O 0.07830(15) 0.2169(10) 0.2383(2) 0.0994(15) Uiso 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 0.04917(6) 0.11092(14) 0.04135(7) -0.0010(3) 0.01880(5) -0.0037(3) S1 0.0582(3) 0.0739(5) 0.0221(2) -0.0070(3) 0.01928(17) -0.0018(3) S2 0.0546(2) 0.0881(5) 0.0315(2) -0.0108(3) 0.03010(14) -0.0071(3) S3 0.0516(2) 0.0782(5) 0.0182(2) -0.0094(3) 0.01544(16) 0.0036(3) S4 0.04019(18) 0.0479(3) 0.02404(18) -0.0054(2) 0.01956(13) -0.0146(2) S5 0.03147(15) 0.0741(4) 0.02539(17) 0.0032(2) 0.02158(11) -0.0192(2) S6 0.0383(2) 0.0980(5) 0.0231(2) -0.0057(3) 0.01918(14) -0.0094(3) S7 0.0337(2) 0.0478(4) 0.0298(2) -0.0057(3) 0.01318(16) -0.0128(3) S8 0.0565(2) 0.0606(4) 0.01799(19) 0.0089(3) 0.02104(15) 0.0079(3) C1 0.0764(13) 0.0529(17) 0.0146(10) 0.0052(11) 0.0033(9) 0.0197(13) C2 0.0321(8) 0.0877(18) 0.0152(8) 0.0154(11) 0.0084(6) 0.0124(11) C3 0.0210(6) 0.0610(15) 0.0194(7) 0.0077(9) 0.0095(5) 0.0172(9) C4 0.0518(9) 0.0321(13) 0.0453(9) -0.0144(10) 0.0280(6) 0.0017(10) C5 0.0358(7) 0.0656(16) 0.0087(6) 0.0087(8) 0.0149(4) 0.0185(9) C6 0.0317(7) 0.0492(14) 0.0131(7) -0.0100(9) 0.0106(5) -0.0207(8) C7 0.0207(7) 0.0492(14) 0.0022(6) 0.0095(8) -0.0017(5) 0.0057(9) C8 0.0520(9) 0.0314(13) 0.0104(7) -0.0019(9) 0.0137(6) -0.0004(10) C9 0.1403(15) 0.0595(17) 0.0573(10) -0.0378(11) 0.0715(8) -0.0264(14) C10 0.0349(9) 0.0822(19) 0.0188(9) -0.0042(11) 0.0103(6) -0.0051(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 O21 2.4593(16) . ? Ag1 O11 2.5253(19) . ? Ag1 O22' 2.534(4) . ? Ag1 S1 2.6917(11) 4_454 ? Ag1 S7 2.7295(10) . ? S1 C4 1.7796(19) . ? S1 C1 1.866(3) . ? S1 Ag1 2.6917(11) 4 ? S2 C3 1.743(2) . ? S2 C2 1.806(2) . ? S3 C3 1.7046(17) . ? S3 C5 1.708(2) . ? S4 C5 1.652(2) . ? S4 C4 1.717(2) . ? S5 C8 1.7660(18) . ? S5 C6 1.769(3) . ? S6 C7 1.730(2) . ? S6 C6 1.757(2) . ? S7 C7 1.7327(17) . ? S7 C10 1.765(2) . ? S8 C8 1.741(2) . ? S8 C9 1.791(2) . ? C1 C2 1.565(4) . ? C3 C4 1.393(3) . ? C5 C6 1.383(2) . ? C7 C8 1.346(3) . ? C9 C10 1.407(4) . ? N1 O13' 1.102(7) . ? N1 O12' 1.196(6) . ? N1 O11 1.212(2) . ? N1 O13 1.3263(17) . ? N1 O12 1.391(3) . ? N2 O22 0.942(6) . ? N2 O21 1.452(5) . ? N2 O23 1.449(3) . ? N2 O22' 1.451(6) . ? O21 O22' 1.810(5) . ? O22 O22' 1.225(6) . ? 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 O21 Ag1 O11 87.90(6) . . ? O21 Ag1 O22' 42.47(11) . . ? O11 Ag1 O22' 116.89(11) . . ? O21 Ag1 S1 95.22(5) . 4_454 ? O11 Ag1 S1 114.99(6) . 4_454 ? O22' Ag1 S1 107.18(11) . 4_454 ? O21 Ag1 S7 116.63(6) . . ? O11 Ag1 S7 103.19(6) . . ? O22' Ag1 S7 79.40(11) . . ? S1 Ag1 S7 130.90(2) 4_454 . ? C4 S1 C1 99.52(11) . . ? C4 S1 Ag1 106.68(9) . 4 ? C1 S1 Ag1 105.02(9) . 4 ? C3 S2 C2 104.80(11) . . ? C3 S3 C5 92.56(10) . . ? C5 S4 C4 92.09(11) . . ? C8 S5 C6 98.50(10) . . ? C7 S6 C6 99.92(11) . . ? C7 S7 C10 101.99(11) . . ? C7 S7 Ag1 104.33(8) . . ? C10 S7 Ag1 111.21(8) . . ? C8 S8 C9 98.87(12) . . ? C2 C1 S1 111.36(14) . . ? C1 C2 S2 109.66(16) . . ? C4 C3 S3 115.64(15) . . ? C4 C3 S2 128.02(13) . . ? S3 C3 S2 116.33(13) . . ? C3 C4 S4 117.93(13) . . ? C3 C4 S1 126.97(16) . . ? S4 C4 S1 114.97(15) . . ? C6 C5 S4 120.87(18) . . ? C6 C5 S3 117.37(16) . . ? S4 C5 S3 121.75(10) . . ? C5 C6 S6 126.56(19) . . ? C5 C6 S5 123.80(16) . . ? S6 C6 S5 109.54(9) . . ? C8 C7 S6 116.19(12) . . ? C8 C7 S7 126.11(15) . . ? S6 C7 S7 117.66(14) . . ? C7 C8 S8 131.22(13) . . ? C7 C8 S5 115.84(15) . . ? S8 C8 S5 112.85(14) . . ? C10 C9 S8 121.1(2) . . ? C9 C10 S7 116.32(14) . . ? O13' N1 O12' 130.2(6) . . ? O13' N1 O11 115.9(4) . . ? O12' N1 O11 106.6(3) . . ? O13' N1 O13 42.2(3) . . ? O12' N1 O13 127.0(2) . . ? O11 N1 O13 122.23(17) . . ? O13' N1 O12 77.2(5) . . ? O12' N1 O12 59.6(3) . . ? O11 N1 O12 119.06(15) . . ? O13 N1 O12 106.58(15) . . ? N1 O11 Ag1 109.90(13) . . ? O22 N2 O21 127.2(4) . . ? O22 N2 O23 111.5(4) . . ? O21 N2 O23 91.8(3) . . ? O22 N2 O22' 56.9(3) . . ? O21 N2 O22' 77.2(3) . . ? O23 N2 O22' 90.7(3) . . ? N2 O21 O22' 51.4(2) . . ? N2 O21 Ag1 111.83(17) . . ? O22' O21 Ag1 70.97(13) . . ? N2 O22 O22' 83.0(4) . . ? O22 O22' N2 40.1(3) . . ? O22 O22' O21 88.4(3) . . ? N2 O22' O21 51.4(3) . . ? O22 O22' Ag1 120.1(2) . . ? N2 O22' Ag1 108.1(3) . . ? O21 O22' Ag1 66.56(15) . . ? _diffrn_measured_fraction_theta_max 0.939 _diffrn_reflns_theta_full 33.33 _diffrn_measured_fraction_theta_full 0.939 _refine_diff_density_max 0.601 _refine_diff_density_min -0.618 _refine_diff_density_rms 0.103 _END