#Electronic Supplementary Material for Dalton Transactions #This Journal is © The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Jian-Fang Ma' _publ_contact_author_email JIANFANGMA@YAHOO.COM.CN _publ_section_title ; Influence of Anionic Sulfonate-Containing and Nitrogen-Containing Mixed-Ligands on the Structures of Silver Coordination Polymers ; loop_ _publ_author_name 'Jian-Fang Ma' 'Xian-Wu Dong' 'Hai-Yan Liu' 'Ying-Ying Liu' 'Hua Wu' ; Jin Yang ; # Attachment 'crystal.cif' data_compound1 _database_code_depnum_ccdc_archive 'CCDC 699703' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C6 H6 Ag Cl2 N O4 S ' _chemical_formula_sum 'C6 H6 Ag Cl2 N O4 S' _chemical_formula_weight 366.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_space_group_name_Hall '-P 2ybc ' 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 7.009(4) _cell_length_b 7.394(3) _cell_length_c 19.955(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.425(5) _cell_angle_gamma 90.00 _cell_volume 1033.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2349 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.4 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.418 _exptl_crystal_size_mid 0.258 _exptl_crystal_size_min 0.242 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 2.660 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.445 _exptl_absorpt_correction_T_max 0.528 _exptl_absorpt_process_details 'ABSCOR (Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.0 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2349 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_av_sigmaI/netI 0.0182 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 27.44 _reflns_number_total 2349 _reflns_number_gt 2049 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0509P)^2^+0.1144P] 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 2349 _refine_ls_number_parameters 150 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0299 _refine_ls_R_factor_gt 0.0245 _refine_ls_wR_factor_ref 0.0839 _refine_ls_wR_factor_gt 0.0821 _refine_ls_goodness_of_fit_ref 1.193 _refine_ls_restrained_S_all 1.195 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.22577(4) 0.05108(4) 0.544519(12) 0.03995(11) Uani 1 1 d . . . C1 C 0.2369(4) 0.2600(4) 0.67724(13) 0.0222(5) Uani 1 1 d . . . C2 C 0.0847(4) 0.1838(4) 0.70996(13) 0.0231(5) Uani 1 1 d . . . C3 C 0.0979(4) 0.1452(4) 0.77749(13) 0.0231(5) Uani 1 1 d . . . H3 H -0.0065 0.0961 0.7983 0.028 Uiso 1 1 calc R . . C4 C 0.2654(4) 0.1788(4) 0.81470(13) 0.0215(5) Uani 1 1 d . . . C5 C 0.4197(4) 0.2498(4) 0.78148(13) 0.0227(5) Uani 1 1 d . . . C6 C 0.4053(4) 0.2906(4) 0.71424(13) 0.0242(5) Uani 1 1 d . . . H6 H 0.5099 0.3392 0.6934 0.029 Uiso 1 1 calc R . . N1 N 0.2240(4) 0.2977(4) 0.60698(12) 0.0269(5) Uani 1 1 d D . . O1 O 0.4188(3) -0.0044(4) 0.91393(11) 0.0368(5) Uani 1 1 d . . . O2 O 0.0833(3) 0.0697(3) 0.91720(11) 0.0341(5) Uani 1 1 d . . . O3 O 0.3231(3) 0.3032(3) 0.93527(11) 0.0395(5) Uani 1 1 d . . . O1W O 0.2346(4) -0.2262(4) 0.51372(14) 0.0506(6) Uani 1 1 d D . . S1 S 0.27416(9) 0.13313(10) 0.90282(3) 0.02345(16) Uani 1 1 d . . . Cl1 Cl 0.63794(10) 0.29124(12) 0.82291(4) 0.03519(18) Uani 1 1 d . . . Cl2 Cl -0.12301(11) 0.12882(13) 0.66416(4) 0.0385(2) Uani 1 1 d . . . H1N H 0.124(4) 0.353(5) 0.5962(17) 0.031(9) Uiso 1 1 d D . . H2N H 0.314(4) 0.364(4) 0.5951(17) 0.025(8) Uiso 1 1 d D . . H1A H 0.155(5) -0.298(5) 0.5322(16) 0.038 Uiso 1 1 d D . . H1B H 0.254(5) -0.262(5) 0.4713(12) 0.038 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.05258(18) 0.03572(17) 0.03183(15) -0.00186(10) 0.00507(11) -0.00184(11) C1 0.0274(12) 0.0184(12) 0.0210(12) 0.0013(10) 0.0031(10) 0.0012(10) C2 0.0220(12) 0.0232(13) 0.0238(12) -0.0002(10) -0.0014(10) -0.0001(10) C3 0.0211(12) 0.0248(13) 0.0236(12) 0.0013(10) 0.0039(10) -0.0002(10) C4 0.0246(12) 0.0207(12) 0.0193(11) -0.0006(10) 0.0031(9) 0.0012(10) C5 0.0212(11) 0.0238(13) 0.0231(12) -0.0024(10) 0.0007(9) -0.0020(10) C6 0.0218(12) 0.0263(14) 0.0249(13) 0.0017(11) 0.0045(10) -0.0031(10) N1 0.0283(12) 0.0308(13) 0.0216(11) 0.0056(10) 0.0018(9) -0.0018(10) O1 0.0347(11) 0.0479(13) 0.0280(10) 0.0089(10) 0.0059(9) 0.0152(10) O2 0.0278(10) 0.0454(14) 0.0299(10) 0.0049(10) 0.0101(8) -0.0028(9) O3 0.0527(13) 0.0407(13) 0.0257(10) -0.0126(10) 0.0075(10) -0.0082(11) O1W 0.0593(16) 0.0512(17) 0.0415(14) -0.0053(13) 0.0044(12) -0.0009(14) S1 0.0243(3) 0.0286(4) 0.0177(3) -0.0008(3) 0.0044(2) 0.0020(3) Cl1 0.0253(3) 0.0511(5) 0.0288(3) 0.0014(3) -0.0028(3) -0.0116(3) Cl2 0.0292(3) 0.0531(5) 0.0325(4) 0.0095(3) -0.0081(3) -0.0138(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 O1W 2.142(3) . ? Ag1 N1 2.209(3) . ? Ag1 O3 2.550(2) 4_565 ? C1 C6 1.385(4) . ? C1 C2 1.393(4) . ? C1 N1 1.429(3) . ? C2 C3 1.377(4) . ? C2 Cl2 1.734(3) . ? C3 C4 1.385(4) . ? C3 H3 0.9300 . ? C4 C5 1.395(4) . ? C4 S1 1.789(3) . ? C5 C6 1.375(4) . ? C5 Cl1 1.735(3) . ? C6 H6 0.9300 . ? N1 H1N 0.83(2) . ? N1 H2N 0.84(2) . ? O1 S1 1.447(2) . ? O2 S1 1.457(2) . ? O3 S1 1.449(2) . ? O3 Ag1 2.550(2) 4_566 ? O1W H1A 0.86(2) . ? O1W H1B 0.90(2) . ? 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 O1W Ag1 N1 162.35(10) . . ? O1W Ag1 O3 98.46(10) . 4_565 ? N1 Ag1 O3 98.14(9) . 4_565 ? C6 C1 C2 118.0(2) . . ? C6 C1 N1 120.5(2) . . ? C2 C1 N1 121.4(2) . . ? C3 C2 C1 121.4(2) . . ? C3 C2 Cl2 119.2(2) . . ? C1 C2 Cl2 119.4(2) . . ? C2 C3 C4 120.5(2) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C3 C4 C5 118.0(2) . . ? C3 C4 S1 119.1(2) . . ? C5 C4 S1 122.9(2) . . ? C6 C5 C4 121.4(2) . . ? C6 C5 Cl1 116.9(2) . . ? C4 C5 Cl1 121.7(2) . . ? C5 C6 C1 120.7(2) . . ? C5 C6 H6 119.7 . . ? C1 C6 H6 119.7 . . ? C1 N1 Ag1 113.01(18) . . ? C1 N1 H1N 112(2) . . ? Ag1 N1 H1N 106(3) . . ? C1 N1 H2N 112(2) . . ? Ag1 N1 H2N 107(2) . . ? H1N N1 H2N 106(3) . . ? S1 O3 Ag1 133.00(14) . 4_566 ? Ag1 O1W H1A 116(3) . . ? Ag1 O1W H1B 124(3) . . ? H1A O1W H1B 110(3) . . ? O1 S1 O3 112.99(16) . . ? O1 S1 O2 112.76(15) . . ? O3 S1 O2 113.15(14) . . ? O1 S1 C4 106.13(13) . . ? O3 S1 C4 105.86(13) . . ? O2 S1 C4 105.10(13) . . ? 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 C6 C1 C2 C3 2.1(4) . . . . ? N1 C1 C2 C3 179.1(3) . . . . ? C6 C1 C2 Cl2 -175.5(2) . . . . ? N1 C1 C2 Cl2 1.5(4) . . . . ? C1 C2 C3 C4 -1.0(4) . . . . ? Cl2 C2 C3 C4 176.6(2) . . . . ? C2 C3 C4 C5 -1.0(4) . . . . ? C2 C3 C4 S1 178.1(2) . . . . ? C3 C4 C5 C6 1.9(4) . . . . ? S1 C4 C5 C6 -177.1(2) . . . . ? C3 C4 C5 Cl1 -178.2(2) . . . . ? S1 C4 C5 Cl1 2.8(4) . . . . ? C4 C5 C6 C1 -0.8(4) . . . . ? Cl1 C5 C6 C1 179.3(2) . . . . ? C2 C1 C6 C5 -1.2(4) . . . . ? N1 C1 C6 C5 -178.2(3) . . . . ? C6 C1 N1 Ag1 105.5(3) . . . . ? C2 C1 N1 Ag1 -71.4(3) . . . . ? O1W Ag1 N1 C1 -0.4(4) . . . . ? O3 Ag1 N1 C1 -160.33(18) 4_565 . . . ? Ag1 O3 S1 O1 -99.5(2) 4_566 . . . ? Ag1 O3 S1 O2 30.2(2) 4_566 . . . ? Ag1 O3 S1 C4 144.79(17) 4_566 . . . ? C3 C4 S1 O1 118.0(2) . . . . ? C5 C4 S1 O1 -63.0(3) . . . . ? C3 C4 S1 O3 -121.7(2) . . . . ? C5 C4 S1 O3 57.3(3) . . . . ? C3 C4 S1 O2 -1.7(3) . . . . ? C5 C4 S1 O2 177.3(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H2N O1 0.84(2) 2.12(2) 2.944(4) 165(3) 2_656 N1 H1N O2 0.83(2) 2.17(3) 2.971(4) 161(4) 2_556 O1W H1B O1 0.90(2) 2.40(3) 3.134(4) 139(3) 4 O1W H1A O2 0.86(2) 2.22(2) 3.066(4) 168(4) 2_546 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.579 _refine_diff_density_min -0.797 _refine_diff_density_rms 0.138 #===end data_compound3 _database_code_depnum_ccdc_archive 'CCDC 699705' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety 'C10 H6 Ag N O5 S, 2(H2 O) ' _chemical_formula_sum 'C10 H10 Ag N O7 S' _chemical_formula_weight 396.12 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 Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.0631(7) _cell_length_b 9.1815(9) _cell_length_c 10.2152(11) _cell_angle_alpha 83.041(2) _cell_angle_beta 84.084(2) _cell_angle_gamma 68.653(2) _cell_volume 611.21(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2425 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 26.3 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 2.152 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 392 _exptl_absorpt_coefficient_mu 1.852 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.563 _exptl_absorpt_correction_T_max 0.652 _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 'Bruker SMART APEX CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 3488 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_sigmaI/netI 0.0441 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.39 _diffrn_reflns_theta_max 26.34 _reflns_number_total 2425 _reflns_number_gt 1969 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0730P)^2^+1.5996P] 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 2425 _refine_ls_number_parameters 196 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_gt 0.0562 _refine_ls_wR_factor_ref 0.1432 _refine_ls_wR_factor_gt 0.1344 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.062 _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 0.13188(10) 0.56751(7) 0.85343(4) 0.0566(3) Uani 1 1 d . . . C1 C 0.2321(7) 0.5763(6) 0.3061(5) 0.0197(10) Uani 1 1 d . . . C2 C 0.3737(7) 0.4153(6) 0.3278(5) 0.0237(10) Uani 1 1 d . . . C3 C 0.4816(8) 0.3256(7) 0.2243(6) 0.0316(12) Uani 1 1 d . . . H3 H 0.4651 0.3689 0.1372 0.038 Uiso 1 1 calc R . . C4 C 0.6137(9) 0.1716(7) 0.2515(7) 0.0403(15) Uani 1 1 d . . . H4 H 0.6841 0.1127 0.1823 0.048 Uiso 1 1 calc R . . C5 C 0.6410(9) 0.1058(7) 0.3802(7) 0.0396(14) Uani 1 1 d . . . H5 H 0.7293 0.0029 0.3971 0.048 Uiso 1 1 calc R . . C6 C 0.5387(8) 0.1913(6) 0.4830(6) 0.0319(12) Uani 1 1 d . . . H6 H 0.5596 0.1467 0.5695 0.038 Uiso 1 1 calc R . . C7 C 0.4036(7) 0.3446(6) 0.4594(5) 0.0239(11) Uani 1 1 d . . . C8 C 0.2933(8) 0.4320(6) 0.5722(5) 0.0262(11) Uani 1 1 d . . . C9 C 0.1523(7) 0.5965(6) 0.5413(5) 0.0234(11) Uani 1 1 d . . . C10 C 0.1292(7) 0.6614(6) 0.4057(5) 0.0216(10) Uani 1 1 d . . . H10 H 0.0414 0.7640 0.3869 0.026 Uiso 1 1 calc R . . N1 N 0.0592(7) 0.6737(5) 0.6429(4) 0.0277(10) Uani 1 1 d . . . O1 O 0.1262(6) 0.5684(4) 0.0730(4) 0.0292(8) Uani 1 1 d . . . O2 O 0.3895(6) 0.6736(5) 0.0878(4) 0.0359(9) Uani 1 1 d . . . O3 O 0.0399(6) 0.8231(4) 0.1553(4) 0.0333(9) Uani 1 1 d . . . O4 O 0.3119(6) 0.3736(5) 0.6870(4) 0.0366(9) Uani 1 1 d D . . H4D H 0.358(11) 0.278(7) 0.673(8) 0.055 Uiso 1 1 d D . . O5 O -0.0704(6) 0.8200(5) 0.6114(4) 0.0337(9) Uani 1 1 d . . . O1W O 0.6702(10) 0.8301(10) 0.0490(7) 0.084(2) Uani 1 1 d D . . H1A H 0.620(16) 0.766(12) 0.074(12) 0.126 Uiso 1 1 d D . . H1B H 0.760(14) 0.816(14) 0.093(11) 0.126 Uiso 1 1 d D . . O2W O -0.1840(11) 0.9345(8) 0.8259(6) 0.0748(19) Uani 1 1 d D . . H2A H -0.236(16) 0.900(12) 0.888(9) 0.112 Uiso 1 1 d D . . H2B H -0.155(17) 1.004(10) 0.838(11) 0.112 Uiso 1 1 d D . . S1 S 0.1952(2) 0.66992(15) 0.14256(12) 0.0241(3) 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 0.0953(5) 0.0788(5) 0.0175(3) -0.0017(2) -0.0035(2) -0.0577(4) C1 0.021(2) 0.026(2) 0.015(2) 0.0030(19) -0.0030(18) -0.014(2) C2 0.021(2) 0.031(3) 0.025(3) 0.000(2) -0.006(2) -0.015(2) C3 0.029(3) 0.038(3) 0.031(3) -0.007(2) -0.001(2) -0.015(2) C4 0.028(3) 0.031(3) 0.059(4) -0.011(3) 0.002(3) -0.007(2) C5 0.031(3) 0.024(3) 0.061(4) 0.000(3) -0.008(3) -0.007(2) C6 0.030(3) 0.030(3) 0.040(3) 0.009(2) -0.015(2) -0.016(2) C7 0.023(2) 0.026(3) 0.027(3) 0.004(2) -0.009(2) -0.014(2) C8 0.028(3) 0.035(3) 0.025(3) 0.007(2) -0.010(2) -0.023(2) C9 0.021(2) 0.035(3) 0.021(2) -0.001(2) -0.002(2) -0.019(2) C10 0.020(2) 0.028(3) 0.020(2) 0.003(2) -0.0057(19) -0.012(2) N1 0.031(2) 0.039(3) 0.021(2) -0.0008(19) -0.0023(18) -0.022(2) O1 0.041(2) 0.035(2) 0.0194(18) 0.0000(15) -0.0081(16) -0.0222(18) O2 0.045(2) 0.049(2) 0.024(2) -0.0012(17) 0.0041(17) -0.032(2) O3 0.048(2) 0.029(2) 0.024(2) 0.0040(16) -0.0101(17) -0.0140(18) O4 0.045(2) 0.041(2) 0.025(2) 0.0094(18) -0.0091(18) -0.018(2) O5 0.034(2) 0.036(2) 0.032(2) -0.0068(17) -0.0012(17) -0.0128(18) O1W 0.076(4) 0.136(6) 0.066(4) 0.045(4) -0.035(3) -0.079(4) O2W 0.119(5) 0.084(4) 0.055(4) -0.042(3) 0.044(3) -0.080(4) S1 0.0340(7) 0.0281(7) 0.0156(6) 0.0009(5) -0.0039(5) -0.0178(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 O1 2.240(4) 1_556 ? Ag1 N1 2.279(4) . ? Ag1 O4 2.513(5) . ? Ag1 O1 2.567(4) 2_566 ? C1 C10 1.343(7) . ? C1 C2 1.457(7) . ? C1 S1 1.782(5) . ? C2 C3 1.402(8) . ? C2 C7 1.421(7) . ? C3 C4 1.394(8) . ? C3 H3 0.9300 . ? C4 C5 1.380(10) . ? C4 H4 0.9300 . ? C5 C6 1.369(9) . ? C5 H5 0.9300 . ? C6 C7 1.392(7) . ? C6 H6 0.9300 . ? C7 C8 1.470(8) . ? C8 O4 1.228(6) . ? C8 C9 1.492(7) . ? C9 N1 1.307(7) . ? C9 C10 1.441(7) . ? C10 H10 0.9300 . ? N1 O5 1.344(6) . ? O1 S1 1.475(4) . ? O1 Ag1 2.240(4) 1_554 ? O1 Ag1 2.567(4) 2_566 ? O2 S1 1.438(4) . ? O3 S1 1.446(4) . ? O4 H4D 0.85(5) . ? O1W H1A 0.80(6) . ? O1W H1B 0.78(6) . ? O2W H2A 0.79(6) . ? O2W H2B 0.77(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 O1 Ag1 N1 155.84(16) 1_556 . ? O1 Ag1 O4 135.76(14) 1_556 . ? N1 Ag1 O4 68.24(15) . . ? O1 Ag1 O1 79.99(13) 1_556 2_566 ? N1 Ag1 O1 105.19(13) . 2_566 ? O4 Ag1 O1 92.28(13) . 2_566 ? C10 C1 C2 122.6(4) . . ? C10 C1 S1 117.2(4) . . ? C2 C1 S1 120.2(4) . . ? C3 C2 C7 118.1(5) . . ? C3 C2 C1 122.9(5) . . ? C7 C2 C1 119.0(5) . . ? C4 C3 C2 120.2(6) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C5 C4 C3 120.7(6) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C6 C5 C4 120.3(5) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C7 120.6(6) . . ? C5 C6 H6 119.7 . . ? C7 C6 H6 119.7 . . ? C6 C7 C2 120.2(5) . . ? C6 C7 C8 119.1(5) . . ? C2 C7 C8 120.7(5) . . ? O4 C8 C7 122.5(5) . . ? O4 C8 C9 120.6(5) . . ? C7 C8 C9 116.9(4) . . ? N1 C9 C10 124.3(5) . . ? N1 C9 C8 116.1(5) . . ? C10 C9 C8 119.7(5) . . ? C1 C10 C9 121.2(5) . . ? C1 C10 H10 119.4 . . ? C9 C10 H10 119.4 . . ? C9 N1 O5 114.5(4) . . ? C9 N1 Ag1 121.1(4) . . ? O5 N1 Ag1 124.3(3) . . ? S1 O1 Ag1 125.8(2) . 1_554 ? S1 O1 Ag1 130.8(2) . 2_566 ? Ag1 O1 Ag1 100.01(12) 1_554 2_566 ? C8 O4 Ag1 113.2(4) . . ? C8 O4 H4D 99(6) . . ? Ag1 O4 H4D 145(6) . . ? H1A O1W H1B 108(9) . . ? H2A O2W H2B 115(9) . . ? O2 S1 O3 114.3(2) . . ? O2 S1 O1 111.8(2) . . ? O3 S1 O1 112.3(2) . . ? O2 S1 C1 106.9(2) . . ? O3 S1 C1 106.1(2) . . ? O1 S1 C1 104.7(2) . . ? 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 C10 C1 C2 C3 179.9(5) . . . . ? S1 C1 C2 C3 -1.9(6) . . . . ? C10 C1 C2 C7 0.5(7) . . . . ? S1 C1 C2 C7 178.6(3) . . . . ? C7 C2 C3 C4 0.0(7) . . . . ? C1 C2 C3 C4 -179.4(5) . . . . ? C2 C3 C4 C5 -0.4(8) . . . . ? C3 C4 C5 C6 -0.1(9) . . . . ? C4 C5 C6 C7 1.0(8) . . . . ? C5 C6 C7 C2 -1.4(8) . . . . ? C5 C6 C7 C8 178.8(5) . . . . ? C3 C2 C7 C6 0.8(7) . . . . ? C1 C2 C7 C6 -179.7(4) . . . . ? C3 C2 C7 C8 -179.4(4) . . . . ? C1 C2 C7 C8 0.1(7) . . . . ? C6 C7 C8 O4 -1.8(7) . . . . ? C2 C7 C8 O4 178.4(4) . . . . ? C6 C7 C8 C9 179.3(4) . . . . ? C2 C7 C8 C9 -0.5(6) . . . . ? O4 C8 C9 N1 2.6(7) . . . . ? C7 C8 C9 N1 -178.4(4) . . . . ? O4 C8 C9 C10 -178.5(4) . . . . ? C7 C8 C9 C10 0.4(6) . . . . ? C2 C1 C10 C9 -0.6(7) . . . . ? S1 C1 C10 C9 -178.8(3) . . . . ? N1 C9 C10 C1 178.9(4) . . . . ? C8 C9 C10 C1 0.1(7) . . . . ? C10 C9 N1 O5 2.8(7) . . . . ? C8 C9 N1 O5 -178.4(4) . . . . ? C10 C9 N1 Ag1 -173.7(3) . . . . ? C8 C9 N1 Ag1 5.1(6) . . . . ? O1 Ag1 N1 C9 167.8(3) 1_556 . . . ? O4 Ag1 N1 C9 -6.4(3) . . . . ? O1 Ag1 N1 C9 -92.7(4) 2_566 . . . ? O1 Ag1 N1 O5 -8.4(6) 1_556 . . . ? O4 Ag1 N1 O5 177.5(4) . . . . ? O1 Ag1 N1 O5 91.1(4) 2_566 . . . ? C7 C8 O4 Ag1 173.3(3) . . . . ? C9 C8 O4 Ag1 -7.8(6) . . . . ? O1 Ag1 O4 C8 -169.2(3) 1_556 . . . ? N1 Ag1 O4 C8 7.4(3) . . . . ? O1 Ag1 O4 C8 112.8(3) 2_566 . . . ? Ag1 O1 S1 O2 -46.2(3) 1_554 . . . ? Ag1 O1 S1 O2 158.6(3) 2_566 . . . ? Ag1 O1 S1 O3 83.7(3) 1_554 . . . ? Ag1 O1 S1 O3 -71.4(3) 2_566 . . . ? Ag1 O1 S1 C1 -161.6(3) 1_554 . . . ? Ag1 O1 S1 C1 43.2(3) 2_566 . . . ? C10 C1 S1 O2 117.7(4) . . . . ? C2 C1 S1 O2 -60.5(4) . . . . ? C10 C1 S1 O3 -4.6(4) . . . . ? C2 C1 S1 O3 177.1(4) . . . . ? C10 C1 S1 O1 -123.5(4) . . . . ? C2 C1 S1 O1 58.2(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1A O2 0.80(6) 2.07(7) 2.815(7) 154(11) . O1W H1B O3 0.78(6) 2.16(6) 2.906(7) 160(12) 1_655 O2W H2B O3 0.77(6) 2.04(6) 2.796(6) 170(11) 2_576 O2W H2A O1W 0.79(6) 1.84(6) 2.623(8) 170(12) 1_456 _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.233 _refine_diff_density_min -1.103 _refine_diff_density_rms 0.165 #===end data_compound4 _database_code_depnum_ccdc_archive 'CCDC 699706' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety 'C20 H19 Ag N5 O5 S, C10 H14 Ag N4, H2 O ' _chemical_formula_sum 'C30 H35 Ag2 N9 O6 S' _chemical_formula_weight 865.47 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 'P 21/c ' _symmetry_space_group_name_Hall '-P 2ybc ' 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 14.800(7) _cell_length_b 13.999(8) _cell_length_c 16.503(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.721(5) _cell_angle_gamma 90.00 _cell_volume 3322(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6566 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 26.2 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.404 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.731 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1744 _exptl_absorpt_coefficient_mu 1.299 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.615 _exptl_absorpt_correction_T_max 0.716 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 18434 _diffrn_reflns_av_R_equivalents 0.0210 _diffrn_reflns_av_sigmaI/netI 0.0254 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 26.16 _reflns_number_total 6566 _reflns_number_gt 5124 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material SHELXL-97 _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^)+(0.0593P)^2^+2.4481P] 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 6566 _refine_ls_number_parameters 439 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_ref 0.1187 _refine_ls_wR_factor_gt 0.1096 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _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 1.00861(2) 0.05735(2) 0.11372(2) 0.06085(13) Uani 1 1 d . . . Ag2 Ag 0.54901(4) 0.07633(3) -0.09444(3) 0.09672(19) Uani 1 1 d . . . C1 C 0.7694(2) 0.2842(2) 0.0538(2) 0.0433(8) Uani 1 1 d . . . C2 C 0.7678(2) 0.3300(3) -0.0181(2) 0.0499(8) Uani 1 1 d . . . H2 H 0.7715 0.2940 -0.0645 0.060 Uiso 1 1 calc R . . C3 C 0.7604(3) 0.4322(3) -0.0264(3) 0.0534(9) Uani 1 1 d . . . C4 C 0.7636(3) 0.4908(3) 0.0461(3) 0.0558(10) Uani 1 1 d . . . C5 C 0.7725(3) 0.4910(3) 0.1986(3) 0.0688(12) Uani 1 1 d . . . H5 H 0.7770 0.5572 0.1970 0.083 Uiso 1 1 calc R . . C6 C 0.7702(4) 0.4475(4) 0.2719(3) 0.0802(14) Uani 1 1 d . . . H6 H 0.7732 0.4835 0.3198 0.096 Uiso 1 1 calc R . . C7 C 0.7634(4) 0.3493(4) 0.2740(3) 0.0765(13) Uani 1 1 d . . . H7 H 0.7593 0.3194 0.3233 0.092 Uiso 1 1 calc R . . C8 C 0.7627(3) 0.2948(3) 0.2044(2) 0.0595(10) Uani 1 1 d . . . H8 H 0.7596 0.2286 0.2077 0.071 Uiso 1 1 calc R . . C9 C 0.7667(2) 0.3374(2) 0.1289(2) 0.0464(8) Uani 1 1 d . . . C10 C 0.7684(3) 0.4385(3) 0.1257(3) 0.0516(9) Uani 1 1 d . . . C11 C 1.1557(3) 0.2241(3) 0.1432(3) 0.0672(12) Uani 1 1 d . . . H11 H 1.2025 0.1870 0.1303 0.081 Uiso 1 1 calc R . . C12 C 1.0269(3) 0.2668(2) 0.1680(2) 0.0505(9) Uani 1 1 d . . . H12 H 0.9665 0.2659 0.1751 0.061 Uiso 1 1 calc R . . C13 C 1.1627(3) 0.3177(3) 0.1613(3) 0.0675(12) Uani 1 1 d . . . H13 H 1.2138 0.3567 0.1622 0.081 Uiso 1 1 calc R . . C14 C 1.0557(3) 0.4414(2) 0.1972(3) 0.0555(10) Uani 1 1 d . . . H14A H 1.1091 0.4719 0.2335 0.067 Uiso 1 1 calc R . . H14B H 1.0064 0.4385 0.2266 0.067 Uiso 1 1 calc R . . C15 C 1.0236(3) 0.5008(2) 0.1184(2) 0.0488(8) Uani 1 1 d . . . H15A H 1.0705 0.4987 0.0862 0.059 Uiso 1 1 calc R . . H15B H 0.9667 0.4738 0.0845 0.059 Uiso 1 1 calc R . . C16 C 1.0066(3) 0.6040(3) 0.1396(2) 0.0537(9) Uani 1 1 d . . . H16A H 0.9558 0.6068 0.1674 0.064 Uiso 1 1 calc R . . H16B H 1.0619 0.6295 0.1772 0.064 Uiso 1 1 calc R . . C17 C 0.9829(3) 0.6632(2) 0.0608(2) 0.0543(9) Uani 1 1 d . . . H17A H 1.0360 0.6647 0.0359 0.065 Uiso 1 1 calc R . . H17B H 0.9315 0.6337 0.0212 0.065 Uiso 1 1 calc R . . C18 C 1.0067(3) -0.1603(2) 0.0755(2) 0.0518(9) Uani 1 1 d . . . H18 H 1.0653 -0.1590 0.0642 0.062 Uiso 1 1 calc R . . C19 C 0.8785(3) -0.1170(3) 0.1045(2) 0.0544(9) Uani 1 1 d . . . H19 H 0.8319 -0.0794 0.1172 0.065 Uiso 1 1 calc R . . C20 C 0.8752(3) -0.2129(3) 0.0959(2) 0.0535(9) Uani 1 1 d . . . H20 H 0.8270 -0.2532 0.1014 0.064 Uiso 1 1 calc R . . C21 C 0.6545(3) 0.7953(3) -0.0351(3) 0.0652(11) Uani 1 1 d . . . H21 H 0.7018 0.7512 -0.0166 0.078 Uiso 1 1 calc R . . C22 C 0.6642(3) 0.8906(3) -0.0423(3) 0.0666(11) Uani 1 1 d . . . H22 H 0.7203 0.9235 -0.0292 0.080 Uiso 1 1 calc R . . C23 C 0.5201(3) 0.8596(3) -0.0812(3) 0.0649(11) Uani 1 1 d . . . H23 H 0.4561 0.8665 -0.1005 0.078 Uiso 1 1 calc R . . C24 C 0.5198(3) 0.6821(3) -0.0592(3) 0.0680(11) Uani 1 1 d . . . H24A H 0.4543 0.6898 -0.0608 0.082 Uiso 1 1 calc R . . H24B H 0.5488 0.6499 -0.0075 0.082 Uiso 1 1 calc R . . C25 C 0.5297(3) 0.6209(3) -0.1317(3) 0.0641(11) Uani 1 1 d . . . H25A H 0.5942 0.6210 -0.1353 0.077 Uiso 1 1 calc R . . H25B H 0.4926 0.6478 -0.1830 0.077 Uiso 1 1 calc R . . C26 C 0.4990(3) 0.5190(3) -0.1228(3) 0.0596(10) Uani 1 1 d . . . H26A H 0.5388 0.4908 -0.0734 0.071 Uiso 1 1 calc R . . H26B H 0.4359 0.5194 -0.1153 0.071 Uiso 1 1 calc R . . C27 C 0.5024(4) 0.4587(3) -0.1973(3) 0.0718(12) Uani 1 1 d . . . H27A H 0.4581 0.4834 -0.2457 0.086 Uiso 1 1 calc R . . H27B H 0.5639 0.4634 -0.2080 0.086 Uiso 1 1 calc R . . C28 C 0.3967(3) 0.3181(3) -0.2039(4) 0.0828(15) Uani 1 1 d . . . H28 H 0.3416 0.3481 -0.2306 0.099 Uiso 1 1 calc R . . C29 C 0.5401(3) 0.2906(3) -0.1499(3) 0.0701(12) Uani 1 1 d . . . H29 H 0.6040 0.2994 -0.1321 0.084 Uiso 1 1 calc R . . C30 C 0.4055(3) 0.2277(3) -0.1770(3) 0.0775(14) Uani 1 1 d . . . H30 H 0.3571 0.1842 -0.1810 0.093 Uiso 1 1 calc R . . N1 N 0.7498(3) 0.4755(3) -0.1013(3) 0.0728(10) Uani 1 1 d . . . N2 N 0.9610(2) -0.0837(2) 0.0918(2) 0.0524(8) Uani 1 1 d . . . N3 N 1.0699(2) 0.1916(2) 0.1466(2) 0.0540(8) Uani 1 1 d . . . N4 N 1.0809(2) 0.3441(2) 0.17797(19) 0.0478(7) Uani 1 1 d . . . N5 N 0.9574(2) -0.23881(19) 0.07746(18) 0.0467(7) Uani 1 1 d . . . N6 N 0.4974(3) 0.2099(2) -0.1425(2) 0.0691(10) Uani 1 1 d . . . N7 N 0.4812(2) 0.3576(2) -0.1857(2) 0.0586(8) Uani 1 1 d . . . N8 N 0.5623(2) 0.7767(2) -0.0601(2) 0.0537(8) Uani 1 1 d . . . N9 N 0.5793(3) 0.9309(2) -0.0716(2) 0.0637(9) Uani 1 1 d . . . O1 O 0.84696(19) 0.12908(19) 0.12411(19) 0.0653(7) Uani 1 1 d . . . O2 O 0.68312(19) 0.1257(2) 0.06334(19) 0.0645(7) Uani 1 1 d . . . O3 O 0.7909(3) 0.1287(2) -0.0251(2) 0.0809(10) Uani 1 1 d . . . O4 O 0.7605(2) 0.5796(2) 0.0450(2) 0.0836(10) Uani 1 1 d . . . O5 O 0.7465(3) 0.4215(3) -0.1642(2) 0.0885(10) Uani 1 1 d . . . S1 S 0.77334(6) 0.15683(6) 0.05371(6) 0.0484(2) Uani 1 1 d . . . O1W O 0.6829(3) 0.5176(2) -0.3130(2) 0.0852(10) Uani 1 1 d D . . H1A H 0.700(5) 0.491(4) -0.269(2) 0.128 Uiso 1 1 d D . . H1B H 0.684(5) 0.478(4) -0.347(3) 0.128 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0750(2) 0.03135(17) 0.0753(2) -0.00048(13) 0.01618(17) -0.00354(13) Ag2 0.1561(5) 0.0423(2) 0.0906(3) 0.00211(17) 0.0269(3) 0.0275(2) C1 0.0395(18) 0.0364(18) 0.055(2) 0.0026(15) 0.0122(15) -0.0020(14) C2 0.050(2) 0.043(2) 0.058(2) 0.0017(16) 0.0161(17) -0.0025(16) C3 0.048(2) 0.049(2) 0.064(2) 0.0110(18) 0.0150(18) -0.0042(16) C4 0.045(2) 0.038(2) 0.083(3) 0.0053(18) 0.0134(19) 0.0010(15) C5 0.069(3) 0.052(3) 0.087(3) -0.018(2) 0.021(2) 0.004(2) C6 0.093(4) 0.076(3) 0.074(3) -0.028(3) 0.023(3) 0.004(3) C7 0.090(3) 0.083(4) 0.057(3) -0.001(2) 0.019(2) 0.001(3) C8 0.069(3) 0.052(2) 0.059(2) -0.0001(18) 0.019(2) 0.0048(19) C9 0.0390(18) 0.0429(19) 0.058(2) -0.0010(16) 0.0133(16) 0.0028(14) C10 0.044(2) 0.043(2) 0.068(2) -0.0012(17) 0.0140(18) 0.0038(15) C11 0.058(2) 0.039(2) 0.110(4) 0.009(2) 0.031(2) 0.0096(18) C12 0.050(2) 0.0350(19) 0.067(2) 0.0035(16) 0.0140(18) -0.0008(15) C13 0.052(2) 0.040(2) 0.109(4) 0.007(2) 0.017(2) -0.0032(18) C14 0.071(3) 0.0348(19) 0.058(2) -0.0026(16) 0.0093(19) 0.0049(17) C15 0.056(2) 0.0338(18) 0.054(2) -0.0020(15) 0.0078(17) 0.0076(15) C16 0.067(2) 0.0323(19) 0.058(2) -0.0055(16) 0.0076(19) 0.0094(17) C17 0.072(3) 0.0337(19) 0.057(2) -0.0042(16) 0.0153(19) 0.0102(17) C18 0.056(2) 0.0374(19) 0.063(2) -0.0027(16) 0.0147(18) 0.0033(16) C19 0.052(2) 0.040(2) 0.067(2) -0.0101(17) 0.0047(18) 0.0086(16) C20 0.052(2) 0.0380(19) 0.067(2) -0.0044(17) 0.0070(18) 0.0021(16) C21 0.056(2) 0.047(2) 0.086(3) 0.007(2) 0.004(2) 0.0074(18) C22 0.060(3) 0.053(3) 0.081(3) -0.005(2) 0.005(2) -0.006(2) C23 0.049(2) 0.054(3) 0.090(3) -0.004(2) 0.015(2) 0.0112(19) C24 0.076(3) 0.049(2) 0.086(3) -0.007(2) 0.034(2) -0.016(2) C25 0.079(3) 0.044(2) 0.070(3) 0.0014(19) 0.020(2) -0.010(2) C26 0.066(3) 0.041(2) 0.073(3) -0.0010(18) 0.020(2) -0.0089(18) C27 0.096(3) 0.046(2) 0.075(3) 0.002(2) 0.022(3) -0.008(2) C28 0.055(3) 0.054(3) 0.130(4) -0.009(3) 0.003(3) 0.004(2) C29 0.058(3) 0.049(2) 0.092(3) -0.011(2) -0.004(2) 0.0045(19) C30 0.072(3) 0.045(2) 0.118(4) -0.006(2) 0.028(3) -0.009(2) N1 0.071(2) 0.062(2) 0.086(3) 0.023(2) 0.020(2) -0.0025(19) N2 0.061(2) 0.0307(16) 0.063(2) -0.0039(13) 0.0089(16) 0.0044(13) N3 0.0550(19) 0.0331(16) 0.073(2) 0.0042(14) 0.0132(16) 0.0005(13) N4 0.0508(17) 0.0342(15) 0.0556(18) 0.0034(13) 0.0071(14) 0.0040(13) N5 0.0577(18) 0.0262(14) 0.0554(17) -0.0039(12) 0.0117(14) 0.0070(12) N6 0.089(3) 0.0373(19) 0.073(2) -0.0026(16) 0.003(2) 0.0063(17) N7 0.062(2) 0.0392(17) 0.073(2) -0.0026(15) 0.0119(17) -0.0048(15) N8 0.0512(18) 0.0369(16) 0.073(2) -0.0026(14) 0.0158(16) -0.0022(13) N9 0.072(2) 0.0387(18) 0.077(2) -0.0042(15) 0.0109(19) 0.0036(16) O1 0.0557(16) 0.0441(15) 0.091(2) 0.0051(14) 0.0061(15) 0.0068(12) O2 0.0562(16) 0.0525(17) 0.086(2) 0.0043(14) 0.0198(14) -0.0140(13) O3 0.126(3) 0.0499(18) 0.083(2) -0.0076(15) 0.057(2) -0.0043(17) O4 0.095(2) 0.0385(17) 0.115(3) 0.0056(16) 0.020(2) 0.0020(15) O5 0.119(3) 0.084(3) 0.063(2) 0.0163(18) 0.022(2) -0.005(2) S1 0.0521(5) 0.0355(5) 0.0610(6) -0.0010(4) 0.0205(4) -0.0041(4) O1W 0.130(3) 0.054(2) 0.076(2) 0.0044(16) 0.034(2) 0.025(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 N2 2.098(3) . ? Ag1 N3 2.101(3) . ? Ag2 N9 2.100(3) 1_545 ? Ag2 N6 2.103(4) . ? C1 C2 1.344(5) . ? C1 C9 1.455(5) . ? C1 S1 1.784(4) . ? C2 C3 1.440(5) . ? C2 H2 0.9300 . ? C3 N1 1.352(5) . ? C3 C4 1.442(6) . ? C4 O4 1.244(5) . ? C4 C10 1.492(6) . ? C5 C6 1.362(7) . ? C5 C10 1.398(6) . ? C5 H5 0.9300 . ? C6 C7 1.379(7) . ? C6 H6 0.9300 . ? C7 C8 1.378(6) . ? C7 H7 0.9300 . ? C8 C9 1.395(5) . ? C8 H8 0.9300 . ? C9 C10 1.417(5) . ? C11 C13 1.342(6) . ? C11 N3 1.362(5) . ? C11 H11 0.9300 . ? C12 N3 1.321(5) . ? C12 N4 1.332(5) . ? C12 H12 0.9300 . ? C13 N4 1.356(5) . ? C13 H13 0.9300 . ? C14 N4 1.466(4) . ? C14 C15 1.522(5) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.521(5) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.511(5) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 N5 1.465(4) 1_565 ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 N5 1.323(5) . ? C18 N2 1.330(5) . ? C18 H18 0.9300 . ? C19 C20 1.350(5) . ? C19 N2 1.370(5) . ? C19 H19 0.9300 . ? C20 N5 1.372(5) . ? C20 H20 0.9300 . ? C21 C22 1.349(6) . ? C21 N8 1.354(5) . ? C21 H21 0.9300 . ? C22 N9 1.357(6) . ? C22 H22 0.9300 . ? C23 N9 1.312(5) . ? C23 N8 1.325(5) . ? C23 H23 0.9300 . ? C24 N8 1.468(5) . ? C24 C25 1.508(6) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.514(5) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.502(6) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 N7 1.472(5) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 N7 1.335(5) . ? C28 C30 1.339(6) . ? C28 H28 0.9300 . ? C29 N6 1.313(6) . ? C29 N7 1.321(5) . ? C29 H29 0.9300 . ? C30 N6 1.368(6) . ? C30 H30 0.9300 . ? N1 O5 1.277(5) . ? N5 C17 1.465(4) 1_545 ? N9 Ag2 2.100(3) 1_565 ? O1 S1 1.445(3) . ? O2 S1 1.449(3) . ? O3 S1 1.439(3) . ? O1W H1A 0.81(3) . ? O1W H1B 0.79(3) . ? 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 N3 173.01(12) . . ? N9 Ag2 N6 166.67(15) 1_545 . ? C2 C1 C9 120.6(3) . . ? C2 C1 S1 118.0(3) . . ? C9 C1 S1 121.3(3) . . ? C1 C2 C3 123.0(4) . . ? C1 C2 H2 118.5 . . ? C3 C2 H2 118.5 . . ? N1 C3 C2 121.5(4) . . ? N1 C3 C4 118.5(4) . . ? C2 C3 C4 120.0(4) . . ? O4 C4 C3 124.3(4) . . ? O4 C4 C10 119.8(4) . . ? C3 C4 C10 115.9(3) . . ? C6 C5 C10 121.6(4) . . ? C6 C5 H5 119.2 . . ? C10 C5 H5 119.2 . . ? C5 C6 C7 119.0(4) . . ? C5 C6 H6 120.5 . . ? C7 C6 H6 120.5 . . ? C8 C7 C6 121.1(4) . . ? C8 C7 H7 119.4 . . ? C6 C7 H7 119.4 . . ? C7 C8 C9 121.0(4) . . ? C7 C8 H8 119.5 . . ? C9 C8 H8 119.5 . . ? C8 C9 C10 117.7(3) . . ? C8 C9 C1 123.9(3) . . ? C10 C9 C1 118.4(3) . . ? C5 C10 C9 119.4(4) . . ? C5 C10 C4 118.9(4) . . ? C9 C10 C4 121.7(4) . . ? C13 C11 N3 109.9(4) . . ? C13 C11 H11 125.0 . . ? N3 C11 H11 125.0 . . ? N3 C12 N4 111.6(3) . . ? N3 C12 H12 124.2 . . ? N4 C12 H12 124.2 . . ? C11 C13 N4 106.6(4) . . ? C11 C13 H13 126.7 . . ? N4 C13 H13 126.7 . . ? N4 C14 C15 111.5(3) . . ? N4 C14 H14A 109.3 . . ? C15 C14 H14A 109.3 . . ? N4 C14 H14B 109.3 . . ? C15 C14 H14B 109.3 . . ? H14A C14 H14B 108.0 . . ? C16 C15 C14 111.0(3) . . ? C16 C15 H15A 109.4 . . ? C14 C15 H15A 109.4 . . ? C16 C15 H15B 109.4 . . ? C14 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C17 C16 C15 109.9(3) . . ? C17 C16 H16A 109.7 . . ? C15 C16 H16A 109.7 . . ? C17 C16 H16B 109.7 . . ? C15 C16 H16B 109.7 . . ? H16A C16 H16B 108.2 . . ? N5 C17 C16 111.7(3) 1_565 . ? N5 C17 H17A 109.3 1_565 . ? C16 C17 H17A 109.3 . . ? N5 C17 H17B 109.3 1_565 . ? C16 C17 H17B 109.3 . . ? H17A C17 H17B 107.9 . . ? N5 C18 N2 110.9(3) . . ? N5 C18 H18 124.6 . . ? N2 C18 H18 124.6 . . ? C20 C19 N2 109.5(3) . . ? C20 C19 H19 125.2 . . ? N2 C19 H19 125.2 . . ? C19 C20 N5 105.9(3) . . ? C19 C20 H20 127.1 . . ? N5 C20 H20 127.1 . . ? C22 C21 N8 106.5(4) . . ? C22 C21 H21 126.7 . . ? N8 C21 H21 126.7 . . ? C21 C22 N9 109.5(4) . . ? C21 C22 H22 125.3 . . ? N9 C22 H22 125.3 . . ? N9 C23 N8 112.0(4) . . ? N9 C23 H23 124.0 . . ? N8 C23 H23 124.0 . . ? N8 C24 C25 112.5(3) . . ? N8 C24 H24A 109.1 . . ? C25 C24 H24A 109.1 . . ? N8 C24 H24B 109.1 . . ? C25 C24 H24B 109.1 . . ? H24A C24 H24B 107.8 . . ? C24 C25 C26 111.7(3) . . ? C24 C25 H25A 109.3 . . ? C26 C25 H25A 109.3 . . ? C24 C25 H25B 109.3 . . ? C26 C25 H25B 109.3 . . ? H25A C25 H25B 107.9 . . ? C27 C26 C25 112.4(3) . . ? C27 C26 H26A 109.1 . . ? C25 C26 H26A 109.1 . . ? C27 C26 H26B 109.1 . . ? C25 C26 H26B 109.1 . . ? H26A C26 H26B 107.9 . . ? N7 C27 C26 112.6(4) . . ? N7 C27 H27A 109.1 . . ? C26 C27 H27A 109.1 . . ? N7 C27 H27B 109.1 . . ? C26 C27 H27B 109.1 . . ? H27A C27 H27B 107.8 . . ? N7 C28 C30 107.8(4) . . ? N7 C28 H28 126.1 . . ? C30 C28 H28 126.1 . . ? N6 C29 N7 111.8(4) . . ? N6 C29 H29 124.1 . . ? N7 C29 H29 124.1 . . ? C28 C30 N6 108.6(4) . . ? C28 C30 H30 125.7 . . ? N6 C30 H30 125.7 . . ? O5 N1 C3 116.9(4) . . ? C18 N2 C19 105.7(3) . . ? C18 N2 Ag1 128.9(3) . . ? C19 N2 Ag1 124.7(2) . . ? C12 N3 C11 104.9(3) . . ? C12 N3 Ag1 125.2(3) . . ? C11 N3 Ag1 129.6(3) . . ? C12 N4 C13 106.9(3) . . ? C12 N4 C14 127.3(3) . . ? C13 N4 C14 125.6(3) . . ? C18 N5 C20 108.0(3) . . ? C18 N5 C17 127.2(3) . 1_545 ? C20 N5 C17 124.7(3) . 1_545 ? C29 N6 C30 105.0(4) . . ? C29 N6 Ag2 131.3(3) . . ? C30 N6 Ag2 123.7(3) . . ? C29 N7 C28 106.9(4) . . ? C29 N7 C27 127.1(4) . . ? C28 N7 C27 125.8(4) . . ? C23 N8 C21 106.8(3) . . ? C23 N8 C24 128.1(4) . . ? C21 N8 C24 125.1(3) . . ? C23 N9 C22 105.2(4) . . ? C23 N9 Ag2 127.4(3) . 1_565 ? C22 N9 Ag2 127.4(3) . 1_565 ? O3 S1 O1 112.9(2) . . ? O3 S1 O2 112.7(2) . . ? O1 S1 O2 111.71(18) . . ? O3 S1 C1 106.66(17) . . ? O1 S1 C1 106.67(16) . . ? O2 S1 C1 105.61(16) . . ? H1A O1W H1B 106(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 C9 C1 C2 C3 -2.0(5) . . . . ? S1 C1 C2 C3 177.2(3) . . . . ? C1 C2 C3 N1 -173.4(4) . . . . ? C1 C2 C3 C4 6.1(6) . . . . ? N1 C3 C4 O4 -2.7(6) . . . . ? C2 C3 C4 O4 177.8(4) . . . . ? N1 C3 C4 C10 175.7(3) . . . . ? C2 C3 C4 C10 -3.8(5) . . . . ? C10 C5 C6 C7 -0.1(8) . . . . ? C5 C6 C7 C8 2.6(8) . . . . ? C6 C7 C8 C9 -1.5(7) . . . . ? C7 C8 C9 C10 -2.0(6) . . . . ? C7 C8 C9 C1 177.8(4) . . . . ? C2 C1 C9 C8 176.2(4) . . . . ? S1 C1 C9 C8 -3.0(5) . . . . ? C2 C1 C9 C10 -4.0(5) . . . . ? S1 C1 C9 C10 176.8(3) . . . . ? C6 C5 C10 C9 -3.4(6) . . . . ? C6 C5 C10 C4 175.2(4) . . . . ? C8 C9 C10 C5 4.4(5) . . . . ? C1 C9 C10 C5 -175.5(3) . . . . ? C8 C9 C10 C4 -174.2(3) . . . . ? C1 C9 C10 C4 6.0(5) . . . . ? O4 C4 C10 C5 -2.2(6) . . . . ? C3 C4 C10 C5 179.4(4) . . . . ? O4 C4 C10 C9 176.4(4) . . . . ? C3 C4 C10 C9 -2.1(5) . . . . ? N3 C11 C13 N4 1.2(5) . . . . ? N4 C14 C15 C16 -174.6(3) . . . . ? C14 C15 C16 C17 175.1(3) . . . . ? C15 C16 C17 N5 174.7(3) . . . 1_565 ? N2 C19 C20 N5 0.0(4) . . . . ? N8 C21 C22 N9 -0.2(5) . . . . ? N8 C24 C25 C26 171.3(4) . . . . ? C24 C25 C26 C27 176.2(4) . . . . ? C25 C26 C27 N7 174.5(4) . . . . ? N7 C28 C30 N6 -1.0(6) . . . . ? C2 C3 N1 O5 0.1(6) . . . . ? C4 C3 N1 O5 -179.4(4) . . . . ? N5 C18 N2 C19 0.0(4) . . . . ? N5 C18 N2 Ag1 170.8(2) . . . . ? C20 C19 N2 C18 0.0(4) . . . . ? C20 C19 N2 Ag1 -171.3(3) . . . . ? N4 C12 N3 C11 0.0(5) . . . . ? N4 C12 N3 Ag1 -174.2(2) . . . . ? C13 C11 N3 C12 -0.8(5) . . . . ? C13 C11 N3 Ag1 173.1(3) . . . . ? N3 C12 N4 C13 0.7(5) . . . . ? N3 C12 N4 C14 176.5(3) . . . . ? C11 C13 N4 C12 -1.2(5) . . . . ? C11 C13 N4 C14 -177.1(4) . . . . ? C15 C14 N4 C12 -94.6(5) . . . . ? C15 C14 N4 C13 80.5(5) . . . . ? N2 C18 N5 C20 0.0(4) . . . . ? N2 C18 N5 C17 178.4(3) . . . 1_545 ? C19 C20 N5 C18 0.0(4) . . . . ? C19 C20 N5 C17 -178.4(3) . . . 1_545 ? N7 C29 N6 C30 0.6(6) . . . . ? N7 C29 N6 Ag2 178.5(3) . . . . ? C28 C30 N6 C29 0.3(6) . . . . ? C28 C30 N6 Ag2 -177.8(4) . . . . ? N9 Ag2 N6 C29 -134.5(6) 1_545 . . . ? N9 Ag2 N6 C30 43.0(9) 1_545 . . . ? N6 C29 N7 C28 -1.3(6) . . . . ? N6 C29 N7 C27 174.0(4) . . . . ? C30 C28 N7 C29 1.4(6) . . . . ? C30 C28 N7 C27 -174.0(4) . . . . ? C26 C27 N7 C29 -85.9(6) . . . . ? C26 C27 N7 C28 88.5(6) . . . . ? N9 C23 N8 C21 0.2(5) . . . . ? N9 C23 N8 C24 177.4(4) . . . . ? C22 C21 N8 C23 0.0(5) . . . . ? C22 C21 N8 C24 -177.3(4) . . . . ? C25 C24 N8 C23 104.6(5) . . . . ? C25 C24 N8 C21 -78.7(6) . . . . ? N8 C23 N9 C22 -0.3(5) . . . . ? N8 C23 N9 Ag2 -179.2(3) . . . 1_565 ? C21 C22 N9 C23 0.3(5) . . . . ? C21 C22 N9 Ag2 179.2(3) . . . 1_565 ? C2 C1 S1 O3 10.1(4) . . . . ? C9 C1 S1 O3 -170.7(3) . . . . ? C2 C1 S1 O1 131.1(3) . . . . ? C9 C1 S1 O1 -49.8(3) . . . . ? C2 C1 S1 O2 -109.9(3) . . . . ? C9 C1 S1 O2 69.2(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1A O5 0.81(3) 1.96(3) 2.762(5) 176(7) . O1W H1B O2 0.79(3) 2.07(3) 2.862(5) 178(7) 4_565 _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.507 _refine_diff_density_min -1.253 _refine_diff_density_rms 0.077 #===end data_compound5 _database_code_depnum_ccdc_archive 'CCDC 699707' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety 'C12 H8 K5 N2 O20 S4, Ag H4 O2 ' _chemical_formula_sum 'C12 H12 Ag K5 N2 O22 S4' _chemical_formula_weight 967.85 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' K K 0.2009 0.2494 '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 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.2070(4) _cell_length_b 9.390(5) _cell_length_c 11.3820(6) _cell_angle_alpha 87.482(1) _cell_angle_beta 84.877(1) _cell_angle_gamma 71.74(12) _cell_volume 728.4(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3236 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 28.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.397 _exptl_crystal_size_mid 0.282 _exptl_crystal_size_min 0.198 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 2.206 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 480 _exptl_absorpt_coefficient_mu 1.790 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.553 _exptl_absorpt_correction_T_max 0.706 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 4585 _diffrn_reflns_av_R_equivalents 0.0174 _diffrn_reflns_av_sigmaI/netI 0.0234 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 28.55 _reflns_number_total 3236 _reflns_number_gt 2901 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0444P)^2^+0.9183P] 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 3236 _refine_ls_number_parameters 225 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0388 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0910 _refine_ls_wR_factor_gt 0.0885 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.0000 0.5000 1.0000 0.05528(14) Uani 1 2 d S . . K1 K -0.40711(9) 0.87249(7) 0.80920(5) 0.02946(15) Uani 1 1 d . . . K2 K -0.24084(9) 0.99915(7) 0.46992(5) 0.02907(14) Uani 1 1 d . . . K3 K 0.0000 0.0000 1.0000 0.1008(8) Uani 1 2 d S . . C1 C 0.3188(4) 0.3924(3) 0.5749(2) 0.0227(5) Uani 1 1 d . . . C2 C 0.4032(4) 0.2802(3) 0.6627(2) 0.0215(5) Uani 1 1 d . . . C3 C 0.4064(4) 0.3466(3) 0.7762(2) 0.0215(5) Uani 1 1 d . . . C4 C 0.3278(4) 0.4961(3) 0.7982(2) 0.0226(5) Uani 1 1 d . . . H4 H 0.3387 0.5324 0.8712 0.027 Uiso 1 1 calc R . . C5 C 0.2299(4) 0.5963(3) 0.7109(2) 0.0217(5) Uani 1 1 d . . . C6 C 0.2277(4) 0.5448(3) 0.6012(2) 0.0240(5) Uani 1 1 d . . . H6 H 0.1655 0.6108 0.5431 0.029 Uiso 1 1 calc R . . N1 N 0.3208(3) 0.3530(3) 0.45474(19) 0.0261(5) Uani 1 1 d . . . O1 O 0.4984(4) 0.3192(2) 0.99282(19) 0.0469(6) Uani 1 1 d . . . O2 O 0.3697(4) 0.1343(2) 0.91987(19) 0.0400(5) Uani 1 1 d . . . O3 O 0.6995(3) 0.1334(2) 0.85530(18) 0.0347(5) Uani 1 1 d . . . O4 O -0.0188(3) 0.7733(2) 0.85695(18) 0.0338(5) Uani 1 1 d . . . O5 O -0.0194(3) 0.8456(2) 0.64977(18) 0.0322(4) Uani 1 1 d . . . O6 O 0.2386(3) 0.8618(2) 0.7638(2) 0.0353(5) Uani 1 1 d . . . O7 O 0.2498(4) 0.4518(3) 0.38153(19) 0.0480(6) Uani 1 1 d . . . O8 O 0.3972(3) 0.2216(2) 0.42389(17) 0.0349(5) Uani 1 1 d . . . O9 O 0.4675(3) 0.1410(2) 0.64780(17) 0.0292(4) Uani 1 1 d . . . O2W O 0.1055(4) 0.8046(3) 0.3658(2) 0.0529(7) Uani 1 1 d D . . S1 S 0.49992(11) 0.22386(7) 0.89517(5) 0.02782(16) Uani 1 1 d . . . S2 S 0.09851(9) 0.78330(7) 0.74778(5) 0.02055(14) Uani 1 1 d . . . O1W O -0.1375(8) 0.4267(5) 0.8690(3) 0.0984(14) Uani 1 1 d D . . H1A H -0.185(11) 0.349(7) 0.875(7) 0.148 Uiso 1 1 d D . . H2A H 0.165(6) 0.711(4) 0.363(4) 0.059(13) Uiso 1 1 d D . . H2B H 0.151(8) 0.840(6) 0.306(4) 0.10(2) Uiso 1 1 d D . . H1B H -0.144(12) 0.455(8) 0.791(4) 0.147 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0547(3) 0.0783(3) 0.0429(2) -0.0060(2) 0.00005(17) -0.0354(2) K1 0.0305(3) 0.0309(3) 0.0272(3) -0.0021(2) -0.0044(2) -0.0091(2) K2 0.0274(3) 0.0294(3) 0.0296(3) 0.0039(2) -0.0039(2) -0.0077(2) K3 0.1282(14) 0.0578(8) 0.0837(10) -0.0411(8) -0.0826(11) 0.0437(9) C1 0.0276(13) 0.0211(12) 0.0175(11) -0.0023(9) -0.0035(9) -0.0043(10) C2 0.0242(12) 0.0195(11) 0.0191(11) -0.0002(9) -0.0019(9) -0.0045(10) C3 0.0248(12) 0.0206(12) 0.0166(11) 0.0027(9) -0.0044(9) -0.0032(10) C4 0.0257(13) 0.0213(12) 0.0184(11) -0.0013(9) -0.0017(9) -0.0039(10) C5 0.0233(12) 0.0168(11) 0.0220(12) -0.0001(9) -0.0016(9) -0.0020(9) C6 0.0278(13) 0.0215(12) 0.0208(12) 0.0028(9) -0.0054(10) -0.0045(10) N1 0.0302(12) 0.0280(12) 0.0192(10) -0.0020(9) -0.0040(9) -0.0070(9) O1 0.0782(18) 0.0310(11) 0.0222(10) -0.0026(8) -0.0181(11) 0.0006(11) O2 0.0475(13) 0.0314(11) 0.0343(11) 0.0078(9) 0.0073(9) -0.0066(10) O3 0.0335(11) 0.0309(11) 0.0314(10) 0.0044(8) -0.0079(8) 0.0026(9) O4 0.0359(11) 0.0267(10) 0.0306(10) -0.0003(8) 0.0082(8) -0.0009(8) O5 0.0378(11) 0.0224(9) 0.0319(10) 0.0036(8) -0.0151(9) 0.0000(8) O6 0.0326(11) 0.0268(10) 0.0494(13) -0.0010(9) -0.0093(9) -0.0118(9) O7 0.0758(18) 0.0354(12) 0.0227(10) 0.0026(9) -0.0156(11) -0.0004(12) O8 0.0481(13) 0.0296(10) 0.0236(10) -0.0092(8) -0.0029(9) -0.0058(9) O9 0.0385(11) 0.0198(9) 0.0257(9) -0.0032(7) -0.0048(8) -0.0027(8) O2W 0.0612(17) 0.0388(14) 0.0462(15) 0.0050(12) 0.0146(13) -0.0033(13) S1 0.0385(4) 0.0208(3) 0.0174(3) 0.0022(2) -0.0047(3) 0.0008(3) S2 0.0218(3) 0.0160(3) 0.0216(3) 0.0006(2) -0.0032(2) -0.0025(2) O1W 0.152(4) 0.117(3) 0.061(2) 0.017(2) -0.032(2) -0.089(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 O1W 2.112(4) 2_567 ? Ag1 O1W 2.112(4) . ? K1 O6 2.683(2) 1_455 ? K1 O4 2.755(3) . ? K1 O2 2.766(4) 1_465 ? K1 O8 2.821(2) 2_566 ? K1 O3 2.869(3) 1_465 ? K1 O1 2.978(3) 2_567 ? K1 O9 3.002(3) 1_465 ? K1 O2 3.116(2) 2_567 ? K1 O5 3.139(2) . ? K1 S1 3.328(2) 1_465 ? K1 S2 3.4861(19) . ? K1 S1 3.5068(10) 2_567 ? K2 O5 2.774(3) . ? K2 O2W 2.789(4) . ? K2 O9 2.831(3) 1_465 ? K2 O8 2.834(3) 2_566 ? K2 O9 2.845(3) 2_566 ? K2 O8 2.859(4) 1_465 ? K2 O6 2.913(2) 2_576 ? K2 O5 2.929(3) 2_576 ? K2 O2W 3.099(4) 2_576 ? K2 S2 3.4321(16) 2_576 ? K2 K2 3.6029(12) 2_576 ? K2 K2 3.7323(12) 2_476 ? K3 O4 2.779(2) 2_567 ? K3 O4 2.779(2) 1_545 ? K3 O3 2.780(3) 2_657 ? K3 O3 2.780(3) 1_455 ? K3 O6 3.154(3) 2_567 ? K3 O6 3.154(3) 1_545 ? K3 O2 3.330(3) 2_557 ? K3 O2 3.330(3) . ? K3 S2 3.4827(12) 2_567 ? K3 S2 3.4827(12) 1_545 ? K3 K1 4.2809(17) 2_567 ? K3 K1 4.2809(17) 1_545 ? C1 C6 1.408(4) . ? C1 N1 1.430(3) . ? C1 C2 1.446(4) . ? C2 O9 1.256(3) . ? C2 C3 1.464(3) . ? C3 C4 1.364(4) . ? C3 S1 1.777(3) . ? C4 C5 1.414(4) . ? C4 H4 0.9300 . ? C5 C6 1.362(4) . ? C5 S2 1.763(3) . ? C6 H6 0.9300 . ? N1 O8 1.235(3) . ? N1 O7 1.236(3) . ? O1 S1 1.455(2) . ? O1 K1 2.978(3) 2_567 ? O2 S1 1.447(3) . ? O2 K1 2.766(4) 1_645 ? O2 K1 3.116(2) 2_567 ? O3 S1 1.466(3) . ? O3 K3 2.780(3) 1_655 ? O3 K1 2.869(3) 1_645 ? O4 S2 1.456(2) . ? O4 K3 2.779(2) 1_565 ? O5 S2 1.453(2) . ? O5 K2 2.929(3) 2_576 ? O6 S2 1.451(2) . ? O6 K1 2.683(2) 1_655 ? O6 K2 2.913(2) 2_576 ? O6 K3 3.154(3) 1_565 ? O8 K1 2.821(2) 2_566 ? O8 K2 2.834(3) 2_566 ? O8 K2 2.859(4) 1_645 ? O9 K2 2.831(3) 1_645 ? O9 K2 2.845(3) 2_566 ? O9 K1 3.002(3) 1_645 ? O2W K2 3.099(4) 2_576 ? O2W H2A 0.85(3) . ? O2W H2B 0.83(4) . ? S1 K1 3.328(2) 1_645 ? S1 K1 3.5068(10) 2_567 ? S2 K2 3.4321(16) 2_576 ? S2 K3 3.4827(12) 1_565 ? O1W H1A 0.89(4) . ? O1W H1B 0.92(4) . ? 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 O1W Ag1 O1W 180.000(1) 2_567 . ? O6 K1 O4 159.24(7) 1_455 . ? O6 K1 O2 82.10(11) 1_455 1_465 ? O4 K1 O2 115.14(11) . 1_465 ? O6 K1 O8 69.78(8) 1_455 2_566 ? O4 K1 O8 103.30(8) . 2_566 ? O2 K1 O8 130.58(7) 1_465 2_566 ? O6 K1 O3 127.41(11) 1_455 1_465 ? O4 K1 O3 73.20(11) . 1_465 ? O2 K1 O3 50.88(7) 1_465 1_465 ? O8 K1 O3 120.81(7) 2_566 1_465 ? O6 K1 O1 77.68(9) 1_455 2_567 ? O4 K1 O1 89.52(9) . 2_567 ? O2 K1 O1 92.65(7) 1_465 2_567 ? O8 K1 O1 118.43(7) 2_566 2_567 ? O3 K1 O1 120.57(7) 1_465 2_567 ? O6 K1 O9 79.81(11) 1_455 1_465 ? O4 K1 O9 117.10(10) . 1_465 ? O2 K1 O9 65.26(8) 1_465 1_465 ? O8 K1 O9 70.21(7) 2_566 1_465 ? O3 K1 O9 61.38(6) 1_465 1_465 ? O1 K1 O9 150.39(7) 2_567 1_465 ? O6 K1 O2 110.74(7) 1_455 2_567 ? O4 K1 O2 69.46(6) . 2_567 ? O2 K1 O2 66.39(8) 1_465 2_567 ? O8 K1 O2 161.58(7) 2_566 2_567 ? O3 K1 O2 74.32(6) 1_465 2_567 ? O1 K1 O2 46.65(7) 2_567 2_567 ? O9 K1 O2 128.20(6) 1_465 2_567 ? O6 K1 O5 133.14(7) 1_455 . ? O2 K1 O5 123.21(9) 1_465 . ? O8 K1 O5 63.99(7) 2_566 . ? O3 K1 O5 74.11(10) 1_465 . ? O1 K1 O5 131.62(10) 2_567 . ? O9 K1 O5 77.99(11) 1_465 . ? O2 K1 O5 115.47(6) 2_567 . ? O6 K1 S1 103.05(12) 1_455 1_465 ? O4 K1 S1 96.74(12) . 1_465 ? O2 K1 S1 25.39(6) 1_465 1_465 ? O8 K1 S1 126.31(5) 2_566 1_465 ? O3 K1 S1 26.04(5) 1_465 1_465 ? O1 K1 S1 110.91(5) 2_567 1_465 ? O9 K1 S1 56.34(5) 1_465 1_465 ? O2 K1 S1 72.01(5) 2_567 1_465 ? O5 K1 S1 98.03(10) . 1_465 ? O6 K1 S2 152.43(5) 1_455 . ? O2 K1 S2 122.52(10) 1_465 . ? O8 K1 S2 83.67(6) 2_566 . ? O3 K1 S2 72.51(11) 1_465 . ? O1 K1 S2 110.30(9) 2_567 . ? O9 K1 S2 98.54(11) 1_465 . ? O2 K1 S2 92.05(5) 2_567 . ? S1 K1 S2 98.54(11) 1_465 . ? O6 K1 S1 89.54(6) 1_455 2_567 ? O4 K1 S1 84.95(5) . 2_567 ? O2 K1 S1 73.31(5) 1_465 2_567 ? O8 K1 S1 142.57(6) 2_566 2_567 ? O3 K1 S1 96.60(5) 1_465 2_567 ? O1 K1 S1 24.20(4) 2_567 2_567 ? O9 K1 S1 138.19(6) 1_465 2_567 ? O2 K1 S1 24.33(5) 2_567 2_567 ? O5 K1 S1 132.96(5) . 2_567 ? S1 K1 S1 87.82(3) 1_465 2_567 ? S2 K1 S1 108.35(4) . 2_567 ? O5 K2 O2W 72.34(10) . . ? O5 K2 O9 87.21(10) . 1_465 ? O2W K2 O9 159.47(7) . 1_465 ? O5 K2 O8 68.82(7) . 2_566 ? O2W K2 O8 97.52(9) . 2_566 ? O9 K2 O8 72.56(8) 1_465 2_566 ? O5 K2 O9 119.58(7) . 2_566 ? O2W K2 O9 90.93(8) . 2_566 ? O9 K2 O9 97.76(5) 1_465 2_566 ? O8 K2 O9 56.17(7) 2_566 2_566 ? O5 K2 O8 143.22(7) . 1_465 ? O2W K2 O8 144.44(9) . 1_465 ? O9 K2 O8 56.04(8) 1_465 1_465 ? O8 K2 O8 98.08(7) 2_566 1_465 ? O9 K2 O8 71.98(7) 2_566 1_465 ? O5 K2 O6 146.61(7) . 2_576 ? O2W K2 O6 80.28(9) . 2_576 ? O9 K2 O6 119.59(9) 1_465 2_576 ? O8 K2 O6 134.96(6) 2_566 2_576 ? O9 K2 O6 78.82(7) 2_566 2_576 ? O8 K2 O6 66.15(6) 1_465 2_576 ? O5 K2 O5 101.70(6) . 2_576 ? O2W K2 O5 66.70(8) . 2_576 ? O9 K2 O5 121.16(7) 1_465 2_576 ? O8 K2 O5 163.87(7) 2_566 2_576 ? O9 K2 O5 124.43(7) 2_566 2_576 ? O8 K2 O5 97.04(7) 1_465 2_576 ? O6 K2 O5 48.65(6) 2_576 2_576 ? O5 K2 O2W 64.50(8) . 2_576 ? O2W K2 O2W 104.74(8) . 2_576 ? O9 K2 O2W 66.59(7) 1_465 2_576 ? O8 K2 O2W 117.83(7) 2_566 2_576 ? O9 K2 O2W 164.12(7) 2_566 2_576 ? O8 K2 O2W 95.79(8) 1_465 2_576 ? O6 K2 O2W 105.96(7) 2_576 2_576 ? O5 K2 O2W 65.94(8) 2_576 2_576 ? O5 K2 S2 126.37(5) . 2_576 ? O2W K2 S2 76.66(8) . 2_576 ? O9 K2 S2 118.80(7) 1_465 2_576 ? O8 K2 S2 159.00(5) 2_566 2_576 ? O9 K2 S2 103.34(6) 2_566 2_576 ? O8 K2 S2 77.36(6) 1_465 2_576 ? O6 K2 S2 24.75(4) 2_576 2_576 ? O5 K2 S2 24.82(4) 2_576 2_576 ? O2W K2 S2 83.14(7) 2_576 2_576 ? O5 K2 K2 52.76(7) . 2_576 ? O2W K2 K2 56.28(8) . 2_576 ? O9 K2 K2 112.53(6) 1_465 2_576 ? O8 K2 K2 120.19(9) 2_566 2_576 ? O9 K2 K2 147.12(7) 2_566 2_576 ? O8 K2 K2 135.76(7) 1_465 2_576 ? O6 K2 K2 96.07(7) 2_576 2_576 ? O5 K2 K2 48.94(6) 2_576 2_576 ? O2W K2 K2 48.47(8) 2_576 2_576 ? S2 K2 K2 73.66(6) 2_576 2_576 ? O5 K2 K2 109.84(7) . 2_476 ? O2W K2 K2 136.27(8) . 2_476 ? O9 K2 K2 49.04(6) 1_465 2_476 ? O8 K2 K2 49.34(9) 2_566 2_476 ? O9 K2 K2 48.72(6) 2_566 2_476 ? O8 K2 K2 48.74(7) 1_465 2_476 ? O6 K2 K2 103.10(7) 2_576 2_476 ? O5 K2 K2 145.42(7) 2_576 2_476 ? O2W K2 K2 115.58(8) 2_576 2_476 ? S2 K2 K2 122.77(7) 2_576 2_476 ? K2 K2 K2 158.54(4) 2_576 2_476 ? O4 K3 O4 180.0 2_567 1_545 ? O4 K3 O3 74.24(10) 2_567 2_657 ? O4 K3 O3 105.76(10) 1_545 2_657 ? O4 K3 O3 105.76(10) 2_567 1_455 ? O4 K3 O3 74.24(10) 1_545 1_455 ? O3 K3 O3 180.0 2_657 1_455 ? O4 K3 O6 47.33(7) 2_567 2_567 ? O4 K3 O6 132.67(7) 1_545 2_567 ? O3 K3 O6 84.46(9) 2_657 2_567 ? O3 K3 O6 95.54(9) 1_455 2_567 ? O4 K3 O6 132.67(7) 2_567 1_545 ? O4 K3 O6 47.33(7) 1_545 1_545 ? O3 K3 O6 95.54(9) 2_657 1_545 ? O3 K3 O6 84.46(9) 1_455 1_545 ? O6 K3 O6 180.00(5) 2_567 1_545 ? O4 K3 O2 114.04(8) 2_567 2_557 ? O4 K3 O2 65.96(8) 1_545 2_557 ? O3 K3 O2 107.96(6) 2_657 2_557 ? O3 K3 O2 72.04(6) 1_455 2_557 ? O6 K3 O2 66.93(6) 2_567 2_557 ? O6 K3 O2 113.07(6) 1_545 2_557 ? O4 K3 O2 65.96(8) 2_567 . ? O4 K3 O2 114.04(8) 1_545 . ? O3 K3 O2 72.04(6) 2_657 . ? O3 K3 O2 107.96(6) 1_455 . ? O6 K3 O2 113.07(6) 2_567 . ? O6 K3 O2 66.93(6) 1_545 . ? O2 K3 O2 180.0 2_557 . ? O4 K3 S2 23.64(4) 2_567 2_567 ? O4 K3 S2 156.36(4) 1_545 2_567 ? O3 K3 S2 73.55(9) 2_657 2_567 ? O3 K3 S2 106.45(9) 1_455 2_567 ? O6 K3 S2 24.63(4) 2_567 2_567 ? O6 K3 S2 155.37(4) 1_545 2_567 ? O2 K3 S2 91.44(6) 2_557 2_567 ? O2 K3 S2 88.56(6) . 2_567 ? O4 K3 S2 156.36(4) 2_567 1_545 ? O4 K3 S2 23.64(4) 1_545 1_545 ? O3 K3 S2 106.45(9) 2_657 1_545 ? O3 K3 S2 73.55(9) 1_455 1_545 ? O6 K3 S2 155.37(4) 2_567 1_545 ? O6 K3 S2 24.63(4) 1_545 1_545 ? O2 K3 S2 88.56(6) 2_557 1_545 ? O2 K3 S2 91.44(6) . 1_545 ? S2 K3 S2 180.0 2_567 1_545 ? O4 K3 K1 39.12(8) 2_567 2_567 ? O4 K3 K1 140.88(8) 1_545 2_567 ? O3 K3 K1 41.52(5) 2_657 2_567 ? O3 K3 K1 138.48(5) 1_455 2_567 ? O6 K3 K1 74.84(4) 2_567 2_567 ? O6 K3 K1 105.16(4) 1_545 2_567 ? O2 K3 K1 133.73(5) 2_557 2_567 ? O2 K3 K1 46.27(5) . 2_567 ? S2 K3 K1 52.14(4) 2_567 2_567 ? S2 K3 K1 127.86(4) 1_545 2_567 ? O4 K3 K1 140.88(8) 2_567 1_545 ? O4 K3 K1 39.12(8) 1_545 1_545 ? O3 K3 K1 138.48(5) 2_657 1_545 ? O3 K3 K1 41.52(5) 1_455 1_545 ? O6 K3 K1 105.16(4) 2_567 1_545 ? O6 K3 K1 74.84(4) 1_545 1_545 ? O2 K3 K1 46.27(5) 2_557 1_545 ? O2 K3 K1 133.73(5) . 1_545 ? S2 K3 K1 127.86(4) 2_567 1_545 ? S2 K3 K1 52.14(4) 1_545 1_545 ? K1 K3 K1 180.0 2_567 1_545 ? C6 C1 N1 115.8(2) . . ? C6 C1 C2 123.1(2) . . ? N1 C1 C2 121.1(2) . . ? O9 C2 C1 126.1(2) . . ? O9 C2 C3 121.8(2) . . ? C1 C2 C3 112.1(2) . . ? C4 C3 C2 123.7(2) . . ? C4 C3 S1 118.09(19) . . ? C2 C3 S1 118.01(19) . . ? C3 C4 C5 120.4(2) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? C6 C5 C4 119.5(2) . . ? C6 C5 S2 120.7(2) . . ? C4 C5 S2 119.7(2) . . ? C5 C6 C1 120.6(2) . . ? C5 C6 H6 119.7 . . ? C1 C6 H6 119.7 . . ? O8 N1 O7 120.3(2) . . ? O8 N1 C1 120.1(2) . . ? O7 N1 C1 119.6(2) . . ? S1 O1 K1 98.70(12) . 2_567 ? S1 O2 K1 99.57(12) . 1_645 ? S1 O2 K1 93.15(11) . 2_567 ? K1 O2 K1 113.61(8) 1_645 2_567 ? S1 O2 K3 167.11(13) . . ? K1 O2 K3 93.22(9) 1_645 . ? K1 O2 K3 83.16(5) 2_567 . ? S1 O3 K3 125.71(12) . 1_655 ? S1 O3 K1 94.72(13) . 1_645 ? K3 O3 K1 98.53(9) 1_655 1_645 ? S2 O4 K1 107.74(11) . . ? S2 O4 K3 106.42(12) . 1_565 ? K1 O4 K3 101.35(11) . 1_565 ? S2 O5 K2 172.82(12) . . ? S2 O5 K2 97.35(10) . 2_576 ? K2 O5 K2 78.30(6) . 2_576 ? S2 O5 K1 91.17(11) . . ? K2 O5 K1 89.58(8) . . ? K2 O5 K1 147.18(8) 2_576 . ? S2 O6 K1 153.11(13) . 1_655 ? S2 O6 K2 98.09(11) . 2_576 ? K1 O6 K2 95.46(8) 1_655 2_576 ? S2 O6 K3 90.46(10) . 1_565 ? K1 O6 K3 98.92(8) 1_655 1_565 ? K2 O6 K3 128.88(9) 2_576 1_565 ? N1 O8 K1 123.16(16) . 2_566 ? N1 O8 K2 118.15(17) . 2_566 ? K1 O8 K2 95.16(7) 2_566 2_566 ? N1 O8 K2 132.99(19) . 1_645 ? K1 O8 K2 93.68(7) 2_566 1_645 ? K2 O8 K2 81.92(7) 2_566 1_645 ? C2 O9 K2 124.54(18) . 1_645 ? C2 O9 K2 118.83(18) . 2_566 ? K2 O9 K2 82.24(5) 1_645 2_566 ? C2 O9 K1 134.50(16) . 1_645 ? K2 O9 K1 91.35(10) 1_645 1_645 ? K2 O9 K1 90.22(7) 2_566 1_645 ? K2 O2W K2 75.26(8) . 2_576 ? K2 O2W H2A 139(3) . . ? K2 O2W H2A 120(3) 2_576 . ? K2 O2W H2B 114(4) . . ? K2 O2W H2B 92(4) 2_576 . ? H2A O2W H2B 104(4) . . ? O2 S1 O1 112.76(15) . . ? O2 S1 O3 112.51(14) . . ? O1 S1 O3 111.75(15) . . ? O2 S1 C3 106.22(13) . . ? O1 S1 C3 106.21(13) . . ? O3 S1 C3 106.84(14) . . ? O2 S1 K1 55.04(11) . 1_645 ? O1 S1 K1 145.33(9) . 1_645 ? O3 S1 K1 59.24(13) . 1_645 ? C3 S1 K1 108.40(10) . 1_645 ? O2 S1 K1 62.51(9) . 2_567 ? O1 S1 K1 57.09(10) . 2_567 ? O3 S1 K1 108.12(9) . 2_567 ? C3 S1 K1 144.90(10) . 2_567 ? K1 S1 K1 92.18(3) 1_645 2_567 ? O6 S2 O5 111.93(13) . . ? O6 S2 O4 111.74(14) . . ? O5 S2 O4 113.00(13) . . ? O6 S2 C5 108.25(14) . . ? O5 S2 C5 106.11(14) . . ? O4 S2 C5 105.32(13) . . ? O6 S2 K2 57.16(10) . 2_576 ? O5 S2 K2 57.83(9) . 2_576 ? O4 S2 K2 149.07(9) . 2_576 ? C5 S2 K2 105.60(9) . 2_576 ? O6 S2 K3 64.91(10) . 1_565 ? O5 S2 K3 116.45(11) . 1_565 ? O4 S2 K3 49.95(10) . 1_565 ? C5 S2 K3 136.39(9) . 1_565 ? K2 S2 K3 104.68(3) 2_576 1_565 ? O6 S2 K1 133.41(10) . . ? O5 S2 K1 64.21(10) . . ? O4 S2 K1 48.82(9) . . ? C5 S2 K1 117.48(13) . . ? K2 S2 K1 114.60(7) 2_576 . ? K3 S2 K1 75.80(7) 1_565 . ? Ag1 O1W H1A 127(5) . . ? Ag1 O1W H1B 129(5) . . ? H1A O1W H1B 104(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 C6 C1 C2 O9 172.0(3) . . . . ? N1 C1 C2 O9 -6.9(4) . . . . ? C6 C1 C2 C3 -7.8(4) . . . . ? N1 C1 C2 C3 173.2(2) . . . . ? O9 C2 C3 C4 -176.0(3) . . . . ? C1 C2 C3 C4 3.8(4) . . . . ? O9 C2 C3 S1 -1.4(4) . . . . ? C1 C2 C3 S1 178.45(19) . . . . ? C2 C3 C4 C5 2.4(4) . . . . ? S1 C3 C4 C5 -172.2(2) . . . . ? C3 C4 C5 C6 -5.1(4) . . . . ? C3 C4 C5 S2 170.6(2) . . . . ? C4 C5 C6 C1 1.2(4) . . . . ? S2 C5 C6 C1 -174.6(2) . . . . ? N1 C1 C6 C5 -175.3(2) . . . . ? C2 C1 C6 C5 5.7(4) . . . . ? C6 C1 N1 O8 -179.8(2) . . . . ? C2 C1 N1 O8 -0.8(4) . . . . ? C6 C1 N1 O7 1.9(4) . . . . ? C2 C1 N1 O7 -179.1(3) . . . . ? O4 K3 O2 S1 -32.5(6) 2_567 . . . ? O4 K3 O2 S1 147.5(6) 1_545 . . . ? O3 K3 O2 S1 -112.8(6) 2_657 . . . ? O3 K3 O2 S1 67.2(6) 1_455 . . . ? O6 K3 O2 S1 -37.2(6) 2_567 . . . ? O6 K3 O2 S1 142.8(6) 1_545 . . . ? S2 K3 O2 S1 -39.6(6) 2_567 . . . ? S2 K3 O2 S1 140.4(6) 1_545 . . . ? K1 K3 O2 S1 -74.0(6) 2_567 . . . ? K1 K3 O2 S1 106.0(6) 1_545 . . . ? O4 K3 O2 K1 154.91(8) 2_567 . . 1_645 ? O4 K3 O2 K1 -25.09(8) 1_545 . . 1_645 ? O3 K3 O2 K1 74.59(10) 2_657 . . 1_645 ? O3 K3 O2 K1 -105.41(10) 1_455 . . 1_645 ? O6 K3 O2 K1 150.20(6) 2_567 . . 1_645 ? O6 K3 O2 K1 -29.80(6) 1_545 . . 1_645 ? S2 K3 O2 K1 147.76(5) 2_567 . . 1_645 ? S2 K3 O2 K1 -32.24(5) 1_545 . . 1_645 ? K1 K3 O2 K1 113.41(8) 2_567 . . 1_645 ? K1 K3 O2 K1 -66.59(8) 1_545 . . 1_645 ? O4 K3 O2 K1 41.51(7) 2_567 . . 2_567 ? O4 K3 O2 K1 -138.49(7) 1_545 . . 2_567 ? O3 K3 O2 K1 -38.82(6) 2_657 . . 2_567 ? O3 K3 O2 K1 141.18(6) 1_455 . . 2_567 ? O6 K3 O2 K1 36.80(8) 2_567 . . 2_567 ? O6 K3 O2 K1 -143.20(8) 1_545 . . 2_567 ? S2 K3 O2 K1 34.35(6) 2_567 . . 2_567 ? S2 K3 O2 K1 -145.65(6) 1_545 . . 2_567 ? K1 K3 O2 K1 180.0 1_545 . . 2_567 ? O6 K1 O4 S2 101.7(2) 1_455 . . . ? O2 K1 O4 S2 -114.24(11) 1_465 . . . ? O8 K1 O4 S2 33.90(12) 2_566 . . . ? O3 K1 O4 S2 -84.68(12) 1_465 . . . ? O1 K1 O4 S2 153.06(11) 2_567 . . . ? O9 K1 O4 S2 -40.45(13) 1_465 . . . ? O2 K1 O4 S2 -163.82(13) 2_567 . . . ? O5 K1 O4 S2 -1.18(8) . . . . ? S1 K1 O4 S2 -95.94(11) 1_465 . . . ? S1 K1 O4 S2 176.86(11) 2_567 . . . ? O6 K1 O4 K3 -146.81(17) 1_455 . . 1_565 ? O2 K1 O4 K3 -2.71(9) 1_465 . . 1_565 ? O8 K1 O4 K3 145.43(7) 2_566 . . 1_565 ? O3 K1 O4 K3 26.85(6) 1_465 . . 1_565 ? O1 K1 O4 K3 -95.42(7) 2_567 . . 1_565 ? O9 K1 O4 K3 71.08(8) 1_465 . . 1_565 ? O2 K1 O4 K3 -52.30(7) 2_567 . . 1_565 ? O5 K1 O4 K3 110.35(9) . . . 1_565 ? S1 K1 O4 K3 15.59(6) 1_465 . . 1_565 ? S2 K1 O4 K3 111.53(13) . . . 1_565 ? S1 K1 O4 K3 -71.61(6) 2_567 . . 1_565 ? O2W K2 O5 K2 60.67(8) . . . 2_576 ? O9 K2 O5 K2 -121.26(6) 1_465 . . 2_576 ? O8 K2 O5 K2 166.37(7) 2_566 . . 2_576 ? O9 K2 O5 K2 141.39(8) 2_566 . . 2_576 ? O8 K2 O5 K2 -119.09(10) 1_465 . . 2_576 ? O8 K1 O5 K2 46.76(6) 2_566 . . . ? O3 K1 O5 K2 -90.25(8) 1_465 . . . ? O1 K1 O5 K2 152.72(7) 2_567 . . . ? O9 K1 O5 K2 -26.90(6) 1_465 . . . ? O2 K1 O5 K2 -153.70(6) 2_567 . . . ? S1 K1 O5 K2 -79.87(8) 1_465 . . . ? S2 K1 O5 K2 -172.85(12) . . . . ? S1 K1 O5 K2 -174.40(3) 2_567 . . . ? O6 K1 O5 K2 103.86(15) 1_455 . . 2_576 ? O4 K1 O5 K2 -104.40(17) . . . 2_576 ? O2 K1 O5 K2 -8.99(16) 1_465 . . 2_576 ? O8 K1 O5 K2 114.08(15) 2_566 . . 2_576 ? O3 K1 O5 K2 -22.93(13) 1_465 . . 2_576 ? O1 K1 O5 K2 -139.95(13) 2_567 . . 2_576 ? O9 K1 O5 K2 40.42(13) 1_465 . . 2_576 ? O2 K1 O5 K2 -86.38(15) 2_567 . . 2_576 ? S1 K1 O5 K2 -12.54(13) 1_465 . . 2_576 ? S2 K1 O5 K2 -105.53(18) . . . 2_576 ? S1 K1 O5 K2 -107.07(14) 2_567 . . 2_576 ? O7 N1 O8 K1 -2.6(4) . . . 2_566 ? C1 N1 O8 K1 179.15(17) . . . 2_566 ? O7 N1 O8 K2 -120.7(2) . . . 2_566 ? C1 N1 O8 K2 61.0(3) . . . 2_566 ? O7 N1 O8 K2 133.0(2) . . . 1_645 ? C1 N1 O8 K2 -45.3(4) . . . 1_645 ? C1 C2 O9 K2 55.5(3) . . . 1_645 ? C3 C2 O9 K2 -124.7(2) . . . 1_645 ? C1 C2 O9 K2 -45.6(3) . . . 2_566 ? C3 C2 O9 K2 134.2(2) . . . 2_566 ? C1 C2 O9 K1 -168.73(18) . . . 1_645 ? C3 C2 O9 K1 11.1(4) . . . 1_645 ? O5 K2 O2W K2 -56.56(6) . . . 2_576 ? O9 K2 O2W K2 -62.1(2) 1_465 . . 2_576 ? O8 K2 O2W K2 -121.45(7) 2_566 . . 2_576 ? O9 K2 O2W K2 -177.42(6) 2_566 . . 2_576 ? O8 K2 O2W K2 123.19(12) 1_465 . . 2_576 ? O6 K2 O2W K2 104.09(7) 2_576 . . 2_576 ? O5 K2 O2W K2 55.08(7) 2_576 . . 2_576 ? O2W K2 O2W K2 0.0 2_576 . . 2_576 ? S2 K2 O2W K2 79.09(7) 2_576 . . 2_576 ? K2 K2 O2W K2 -157.08(6) 2_476 . . 2_576 ? K1 O2 S1 O1 -142.66(11) 1_645 . . . ? K1 O2 S1 O1 -28.07(14) 2_567 . . . ? K3 O2 S1 O1 44.8(6) . . . . ? K1 O2 S1 O3 -15.15(14) 1_645 . . . ? K1 O2 S1 O3 99.43(11) 2_567 . . . ? K3 O2 S1 O3 172.3(6) . . . . ? K1 O2 S1 C3 101.41(13) 1_645 . . . ? K1 O2 S1 C3 -144.01(10) 2_567 . . . ? K3 O2 S1 C3 -71.1(6) . . . . ? K1 O2 S1 K1 114.59(10) 2_567 . . 1_645 ? K3 O2 S1 K1 -172.5(7) . . . 1_645 ? K1 O2 S1 K1 -114.59(10) 1_645 . . 2_567 ? K3 O2 S1 K1 72.9(6) . . . 2_567 ? K1 O1 S1 O2 29.81(16) 2_567 . . . ? K1 O1 S1 O3 -98.09(15) 2_567 . . . ? K1 O1 S1 C3 145.75(10) 2_567 . . . ? K1 O1 S1 K1 -31.1(2) 2_567 . . 1_645 ? K3 O3 S1 O2 -89.61(17) 1_655 . . . ? K1 O3 S1 O2 14.43(13) 1_645 . . . ? K3 O3 S1 O1 38.43(19) 1_655 . . . ? K1 O3 S1 O1 142.47(11) 1_645 . . . ? K3 O3 S1 C3 154.20(13) 1_655 . . . ? K1 O3 S1 C3 -101.75(11) 1_645 . . . ? K3 O3 S1 K1 -104.04(14) 1_655 . . 1_645 ? K3 O3 S1 K1 -22.57(15) 1_655 . . 2_567 ? K1 O3 S1 K1 81.47(7) 1_645 . . 2_567 ? C4 C3 S1 O2 111.4(2) . . . . ? C2 C3 S1 O2 -63.6(2) . . . . ? C4 C3 S1 O1 -8.9(3) . . . . ? C2 C3 S1 O1 176.1(2) . . . . ? C4 C3 S1 O3 -128.3(2) . . . . ? C2 C3 S1 O3 56.7(2) . . . . ? C4 C3 S1 K1 169.23(19) . . . 1_645 ? C2 C3 S1 K1 -5.7(2) . . . 1_645 ? C4 C3 S1 K1 46.3(3) . . . 2_567 ? C2 C3 S1 K1 -128.63(19) . . . 2_567 ? K1 O6 S2 O5 -139.0(3) 1_655 . . . ? K2 O6 S2 O5 -19.46(13) 2_576 . . . ? K3 O6 S2 O5 109.98(13) 1_565 . . . ? K1 O6 S2 O4 93.1(3) 1_655 . . . ? K2 O6 S2 O4 -147.33(11) 2_576 . . . ? K3 O6 S2 O4 -17.89(12) 1_565 . . . ? K1 O6 S2 C5 -22.4(3) 1_655 . . . ? K2 O6 S2 C5 97.14(11) 2_576 . . . ? K3 O6 S2 C5 -133.43(10) 1_565 . . . ? K1 O6 S2 K2 -119.5(3) 1_655 . . 2_576 ? K3 O6 S2 K2 129.44(10) 1_565 . . 2_576 ? K1 O6 S2 K3 111.0(3) 1_655 . . 1_565 ? K2 O6 S2 K3 -129.44(10) 2_576 . . 1_565 ? K1 O6 S2 K1 146.4(2) 1_655 . . . ? K2 O6 S2 K1 -94.10(12) 2_576 . . . ? K3 O4 S2 O6 21.32(15) 1_565 . . . ? K1 O4 S2 O5 2.06(14) . . . . ? K3 O4 S2 O5 -105.98(14) 1_565 . . . ? K1 O4 S2 C5 -113.33(14) . . . . ? K3 O4 S2 C5 138.63(11) 1_565 . . . ? K1 O4 S2 K2 67.4(2) . . . 2_576 ? K3 O4 S2 K2 -40.6(2) 1_565 . . 2_576 ? K1 O4 S2 K3 108.04(14) . . . 1_565 ? K3 O4 S2 K1 -108.04(14) 1_565 . . . ? C6 C5 S2 O6 -111.8(2) . . . . ? C4 C5 S2 O6 72.5(2) . . . . ? C6 C5 S2 O5 8.5(3) . . . . ? C4 C5 S2 O5 -167.2(2) . . . . ? C6 C5 S2 O4 128.6(2) . . . . ? C4 C5 S2 O4 -47.2(2) . . . . ? C6 C5 S2 K2 -51.8(2) . . . 2_576 ? C4 C5 S2 K2 132.4(2) . . . 2_576 ? C6 C5 S2 K3 175.76(16) . . . 1_565 ? C4 C5 S2 K3 0.0(3) . . . 1_565 ? C6 C5 S2 K1 77.4(2) . . . . ? C4 C5 S2 K1 -98.3(2) . . . . ? O6 K1 S2 O6 147.2(2) 1_455 . . . ? O4 K1 S2 O6 -81.36(17) . . . . ? O2 K1 S2 O6 -3.13(15) 1_465 . . . ? O8 K1 S2 O6 131.74(14) 2_566 . . . ? O3 K1 S2 O6 6.62(14) 1_465 . . . ? O1 K1 S2 O6 -110.25(14) 2_567 . . . ? O9 K1 S2 O6 62.90(14) 1_465 . . . ? O2 K1 S2 O6 -66.23(14) 2_567 . . . ? O5 K1 S2 O6 96.53(16) . . . . ? S1 K1 S2 O6 5.88(13) 1_465 . . . ? S1 K1 S2 O6 -84.66(13) 2_567 . . . ? O6 K1 S2 O5 50.70(15) 1_455 . . . ? O4 K1 S2 O5 -177.89(15) . . . . ? O2 K1 S2 O5 -99.66(11) 1_465 . . . ? O8 K1 S2 O5 35.21(10) 2_566 . . . ? O3 K1 S2 O5 -89.91(10) 1_465 . . . ? O1 K1 S2 O5 153.22(10) 2_567 . . . ? O9 K1 S2 O5 -33.63(10) 1_465 . . . ? O2 K1 S2 O5 -162.76(10) 2_567 . . . ? S1 K1 S2 O5 -90.65(9) 1_465 . . . ? S1 K1 S2 O5 178.81(9) 2_567 . . . ? O6 K1 S2 O4 -131.40(16) 1_455 . . . ? O2 K1 S2 O4 78.23(13) 1_465 . . . ? O8 K1 S2 O4 -146.90(12) 2_566 . . . ? O3 K1 S2 O4 87.99(12) 1_465 . . . ? O1 K1 S2 O4 -28.89(12) 2_567 . . . ? O9 K1 S2 O4 144.27(12) 1_465 . . . ? O2 K1 S2 O4 15.13(12) 2_567 . . . ? O5 K1 S2 O4 177.89(15) . . . . ? S1 K1 S2 O4 87.24(11) 1_465 . . . ? S1 K1 S2 O4 -3.29(11) 2_567 . . . ? O6 K1 S2 C5 -44.80(15) 1_455 . . . ? O4 K1 S2 C5 86.60(15) . . . . ? O2 K1 S2 C5 164.83(11) 1_465 . . . ? O8 K1 S2 C5 -60.30(11) 2_566 . . . ? O3 K1 S2 C5 174.59(10) 1_465 . . . ? O1 K1 S2 C5 57.71(11) 2_567 . . . ? O9 K1 S2 C5 -129.13(10) 1_465 . . . ? O2 K1 S2 C5 101.73(11) 2_567 . . . ? O5 K1 S2 C5 -95.51(13) . . . . ? S1 K1 S2 C5 173.84(10) 1_465 . . . ? S1 K1 S2 C5 83.31(10) 2_567 . . . ? O6 K1 S2 K2 80.06(12) 1_455 . . 2_576 ? O4 K1 S2 K2 -148.54(12) . . . 2_576 ? O2 K1 S2 K2 -70.31(7) 1_465 . . 2_576 ? O8 K1 S2 K2 64.56(6) 2_566 . . 2_576 ? O3 K1 S2 K2 -60.55(5) 1_465 . . 2_576 ? O1 K1 S2 K2 -177.42(5) 2_567 . . 2_576 ? O9 K1 S2 K2 -4.27(5) 1_465 . . 2_576 ? O2 K1 S2 K2 -133.40(5) 2_567 . . 2_576 ? O5 K1 S2 K2 29.36(9) . . . 2_576 ? S1 K1 S2 K2 -61.30(4) 1_465 . . 2_576 ? O6 K1 S2 K3 179.94(11) 1_455 . . 1_565 ? O4 K1 S2 K3 -48.65(11) . . . 1_565 ? O2 K1 S2 K3 29.58(6) 1_465 . . 1_565 ? O8 K1 S2 K3 164.45(5) 2_566 . . 1_565 ? O3 K1 S2 K3 39.33(4) 1_465 . . 1_565 ? O1 K1 S2 K3 -77.54(6) 2_567 . . 1_565 ? O9 K1 S2 K3 95.61(5) 1_465 . . 1_565 ? O2 K1 S2 K3 -33.52(5) 2_567 . . 1_565 ? O5 K1 S2 K3 129.24(9) . . . 1_565 ? S1 K1 S2 K3 -51.95(3) 2_567 . . 1_565 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1B O7 0.92(4) 2.21(5) 3.104(4) 164(7) 2_566 O2W H2A O7 0.85(3) 2.32(3) 3.148(4) 165(4) . O2W H2B O3 0.83(4) 2.09(4) 2.898(3) 164(5) 2_666 _diffrn_measured_fraction_theta_max 0.870 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.655 _refine_diff_density_min -1.286 _refine_diff_density_rms 0.088 #===end data_compound6 _database_code_depnum_ccdc_archive 'CCDC 699708' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H38 Ag2 N5 O9 S2, C20 H18 Ag N2, 5(H2 O) ' _chemical_formula_sum 'C66 H66 Ag3 N7 O14 S2' _chemical_formula_weight 1568.99 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 Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.328(3) _cell_length_b 13.863(3) _cell_length_c 17.612(4) _cell_angle_alpha 88.53(5) _cell_angle_beta 89.12(3) _cell_angle_gamma 79.84(4) _cell_volume 3201.8(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 14269 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.286 _exptl_crystal_size_mid 0.234 _exptl_crystal_size_min 0.223 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1592 _exptl_absorpt_coefficient_mu 1.045 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.742 _exptl_absorpt_correction_T_max 0.798 _exptl_absorpt_process_details 'ABSCOR (Higashi, 1995)' _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 'Rigaku RAXIS-RAPID' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.0 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31184 _diffrn_reflns_av_R_equivalents 0.0983 _diffrn_reflns_av_sigmaI/netI 0.1414 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.47 _reflns_number_total 14269 _reflns_number_gt 5686 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0819P)^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 14269 _refine_ls_number_parameters 859 _refine_ls_number_restraints 16 _refine_ls_R_factor_all 0.2022 _refine_ls_R_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.1986 _refine_ls_wR_factor_gt 0.1504 _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_restrained_S_all 0.975 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.35273(4) 0.26575(4) 0.41768(4) 0.0684(2) Uani 1 1 d . . . Ag2 Ag 0.68409(5) 0.24717(4) 0.10377(4) 0.0755(2) Uani 1 1 d . . . Ag3 Ag 0.96935(5) 0.24696(5) 0.72747(4) 0.0835(3) Uani 1 1 d . . . C1 C 0.0041(6) 0.3109(5) 0.1358(4) 0.058(2) Uani 1 1 d . . . C2 C -0.0970(6) 0.3256(5) 0.1715(4) 0.057(2) Uani 1 1 d . . . C3 C -0.0950(5) 0.2832(4) 0.2468(4) 0.0517(18) Uani 1 1 d . . . C4 C -0.0077(5) 0.2317(5) 0.2794(4) 0.0512(18) Uani 1 1 d . . . H4 H -0.0108 0.2059 0.3285 0.061 Uiso 1 1 calc R . . C5 C 0.0866(5) 0.2173(5) 0.2398(5) 0.060(2) Uani 1 1 d . . . C6 C 0.0899(6) 0.2578(5) 0.1694(4) 0.0582(19) Uani 1 1 d . . . H6 H 0.1516 0.2496 0.1429 0.070 Uiso 1 1 calc R . . C7 C 0.4548(6) 0.0562(6) 0.3855(5) 0.065(2) Uani 1 1 d . . . H7 H 0.3909 0.0583 0.3644 0.078 Uiso 1 1 calc R . . C8 C 0.5202(6) -0.0327(5) 0.3852(4) 0.059(2) Uani 1 1 d . . . C9 C 0.4977(6) -0.1161(6) 0.3518(5) 0.078(2) Uani 1 1 d . . . H9 H 0.4347 -0.1138 0.3291 0.093 Uiso 1 1 calc R . . C10 C 0.5673(7) -0.2013(6) 0.3520(5) 0.083(3) Uani 1 1 d . . . H10 H 0.5513 -0.2566 0.3296 0.100 Uiso 1 1 calc R . . C11 C 0.6616(7) -0.2057(7) 0.3855(6) 0.088(3) Uani 1 1 d . . . H11 H 0.7087 -0.2638 0.3850 0.105 Uiso 1 1 calc R . . C12 C 0.6855(6) -0.1265(6) 0.4188(5) 0.073(2) Uani 1 1 d . . . H12 H 0.7486 -0.1311 0.4418 0.087 Uiso 1 1 calc R . . C13 C 0.6167(6) -0.0366(6) 0.4194(4) 0.063(2) Uani 1 1 d . . . C14 C 0.6360(6) 0.0514(6) 0.4473(4) 0.066(2) Uani 1 1 d . . . H14 H 0.6991 0.0516 0.4691 0.079 Uiso 1 1 calc R . . C16 C 0.5695(5) 0.1351(6) 0.4447(4) 0.062(2) Uani 1 1 d . . . C17 C 0.5899(6) 0.2322(6) 0.4723(5) 0.081(3) Uani 1 1 d . . . H17A H 0.5306 0.2817 0.4643 0.121 Uiso 1 1 calc R . . H17B H 0.6467 0.2500 0.4446 0.121 Uiso 1 1 calc R . . H17C H 0.6052 0.2264 0.5255 0.121 Uiso 1 1 calc R . . C18 C 0.2663(5) 0.4723(5) 0.4882(4) 0.0528(18) Uani 1 1 d . . . C19 C 0.1990(5) 0.5569(5) 0.4958(4) 0.0566(19) Uani 1 1 d . . . H19 H 0.2152 0.6047 0.5272 0.068 Uiso 1 1 calc R . . C20 C 0.1063(5) 0.5746(5) 0.4581(4) 0.0525(18) Uani 1 1 d . . . C21 C 0.0330(6) 0.6617(5) 0.4630(5) 0.065(2) Uani 1 1 d . . . H21 H 0.0450 0.7124 0.4933 0.077 Uiso 1 1 calc R . . C22 C -0.0550(6) 0.6710(6) 0.4232(5) 0.077(3) Uani 1 1 d . . . H22 H -0.1012 0.7296 0.4257 0.092 Uiso 1 1 calc R . . C23 C -0.0789(6) 0.5963(6) 0.3788(5) 0.071(2) Uani 1 1 d . . . H23 H -0.1406 0.6042 0.3535 0.085 Uiso 1 1 calc R . . C24 C -0.0095(5) 0.5112(5) 0.3733(4) 0.061(2) Uani 1 1 d . . . H24 H -0.0241 0.4614 0.3433 0.074 Uiso 1 1 calc R . . C25 C 0.0833(5) 0.4977(5) 0.4122(4) 0.0502(18) Uani 1 1 d . . . C26 C 0.1556(5) 0.4124(5) 0.4077(4) 0.0483(17) Uani 1 1 d . . . H26 H 0.1409 0.3622 0.3781 0.058 Uiso 1 1 calc R . . C27 C 0.3670(6) 0.4522(6) 0.5279(5) 0.075(2) Uani 1 1 d . . . H27A H 0.4030 0.3886 0.5145 0.113 Uiso 1 1 calc R . . H27B H 0.3557 0.4540 0.5818 0.113 Uiso 1 1 calc R . . H27C H 0.4066 0.5010 0.5127 0.113 Uiso 1 1 calc R . . C28 C 0.4663(6) 0.3693(6) 0.0641(4) 0.068(2) Uani 1 1 d . . . C29 C 0.3929(6) 0.4524(6) 0.0603(4) 0.067(2) Uani 1 1 d . . . H29 H 0.3327 0.4506 0.0348 0.080 Uiso 1 1 calc R . . C30 C 0.4065(6) 0.5395(6) 0.0938(4) 0.062(2) Uani 1 1 d . . . C31 C 0.3303(7) 0.6247(7) 0.0926(5) 0.080(3) Uani 1 1 d . . . H31 H 0.2700 0.6268 0.0663 0.096 Uiso 1 1 calc R . . C32 C 0.3483(8) 0.7026(7) 0.1309(6) 0.097(3) Uani 1 1 d . . . H32 H 0.2987 0.7590 0.1310 0.117 Uiso 1 1 calc R . . C33 C 0.4407(8) 0.7024(6) 0.1715(6) 0.097(3) Uani 1 1 d . . . H33 H 0.4494 0.7572 0.1983 0.117 Uiso 1 1 calc R . . C34 C 0.5140(7) 0.6238(6) 0.1708(5) 0.086(3) Uani 1 1 d . . . H34 H 0.5750 0.6244 0.1955 0.103 Uiso 1 1 calc R . . C35 C 0.4985(6) 0.5381(6) 0.1317(5) 0.068(2) Uani 1 1 d . . . C36 C 0.5714(6) 0.4503(6) 0.1316(4) 0.064(2) Uani 1 1 d . . . H36 H 0.6330 0.4502 0.1556 0.077 Uiso 1 1 calc R . . C37 C 0.4531(7) 0.2732(7) 0.0321(5) 0.103(3) Uani 1 1 d . . . H37A H 0.5136 0.2255 0.0408 0.155 Uiso 1 1 calc R . . H37B H 0.4413 0.2812 -0.0215 0.155 Uiso 1 1 calc R . . H37C H 0.3959 0.2513 0.0564 0.155 Uiso 1 1 calc R . . C38 C 0.7601(7) 0.3776(6) 0.7046(5) 0.075(2) Uani 1 1 d . . . H38 H 0.7471 0.3257 0.6760 0.090 Uiso 1 1 calc RD . . C39 C 0.6828(7) 0.4640(6) 0.7071(4) 0.065(2) Uani 1 1 d . . . C40 C 0.5908(7) 0.4721(7) 0.6725(5) 0.083(3) Uani 1 1 d . . . H40 H 0.5769 0.4205 0.6441 0.100 Uiso 1 1 calc R . . C41 C 0.5204(7) 0.5529(7) 0.6788(5) 0.080(3) Uani 1 1 d . . . H41 H 0.4567 0.5544 0.6576 0.096 Uiso 1 1 calc R . . C42 C 0.5391(7) 0.6335(6) 0.7156(5) 0.069(2) Uani 1 1 d . . . H42 H 0.4888 0.6893 0.7167 0.083 Uiso 1 1 calc R . . C43 C 0.6309(7) 0.6347(6) 0.7514(4) 0.071(2) Uani 1 1 d . . . H43 H 0.6444 0.6897 0.7756 0.086 Uiso 1 1 calc R . . C44 C 0.7039(6) 0.5446(6) 0.7484(4) 0.062(2) Uani 1 1 d . . . C45 C 0.7967(7) 0.5311(6) 0.7872(5) 0.075(2) Uani 1 1 d . . . H45 H 0.8112 0.5814 0.8168 0.090 Uiso 1 1 calc R . . C46 C 0.8659(7) 0.4468(6) 0.7829(5) 0.070(2) Uani 1 1 d . . . C47 C 0.9726(7) 0.4265(6) 0.8262(5) 0.082(3) Uani 1 1 d . . . H47A H 1.0085 0.3622 0.8145 0.123 Uiso 1 1 calc R . . H47B H 0.9605 0.4305 0.8800 0.123 Uiso 1 1 calc R . . H47C H 1.0128 0.4745 0.8101 0.123 Uiso 1 1 calc R . . C49 C 1.1848(6) 0.1761(5) 0.7840(4) 0.064(2) Uani 1 1 d . . . H49 H 1.1721 0.2385 0.8041 0.077 Uiso 1 1 calc R . . C50 C 1.2771(6) 0.1152(6) 0.8019(4) 0.064(2) Uani 1 1 d . . . C51 C 1.3512(8) 0.1443(7) 0.8497(5) 0.092(3) Uani 1 1 d . . . H51 H 1.3385 0.2056 0.8718 0.110 Uiso 1 1 calc R . . C52 C 1.4403(8) 0.0823(9) 0.8629(7) 0.111(4) Uani 1 1 d . . . H52 H 1.4888 0.1016 0.8938 0.133 Uiso 1 1 calc R . . C53 C 1.4598(7) -0.0088(9) 0.8311(7) 0.102(4) Uani 1 1 d . . . H53 H 1.5223 -0.0491 0.8397 0.122 Uiso 1 1 calc R . . C54 C 1.3908(7) -0.0412(6) 0.7877(5) 0.077(3) Uani 1 1 d . . . H54 H 1.4047 -0.1042 0.7687 0.092 Uiso 1 1 calc R . . C55 C 1.2967(6) 0.0211(6) 0.7713(4) 0.0554(19) Uani 1 1 d . . . C56 C 1.2223(6) -0.0038(5) 0.7250(4) 0.0529(19) Uani 1 1 d . . . H56 H 1.2335 -0.0657 0.7040 0.064 Uiso 1 1 calc R . . C57 C 1.0531(6) 0.0349(6) 0.6595(4) 0.077(2) Uani 1 1 d . . . H57A H 0.9987 0.0903 0.6564 0.116 Uiso 1 1 calc R . . H57B H 1.0275 -0.0208 0.6803 0.116 Uiso 1 1 calc R . . H57C H 1.0808 0.0203 0.6096 0.116 Uiso 1 1 calc R . . C58 C 1.1342(6) 0.0580(5) 0.7091(4) 0.0521(18) Uani 1 1 d . . . C59 C 0.8710(6) 0.0913(5) 0.1154(4) 0.0571(19) Uani 1 1 d . . . H59 H 0.8847 0.1390 0.1480 0.069 Uiso 1 1 calc R . . C60 C 0.9437(5) 0.0044(5) 0.1098(4) 0.0518(18) Uani 1 1 d . . . C61 C 1.0357(6) -0.0113(6) 0.1504(4) 0.066(2) Uani 1 1 d . . . H61 H 1.0509 0.0368 0.1819 0.080 Uiso 1 1 calc R . . C62 C 1.1019(6) -0.0968(6) 0.1432(5) 0.075(2) Uani 1 1 d . . . H62 H 1.1624 -0.1071 0.1702 0.090 Uiso 1 1 calc R . . C63 C 1.0801(7) -0.1701(6) 0.0956(5) 0.084(3) Uani 1 1 d . . . H63 H 1.1261 -0.2285 0.0911 0.101 Uiso 1 1 calc R . . C64 C 0.9924(8) -0.1556(6) 0.0565(5) 0.083(3) Uani 1 1 d . . . H64 H 0.9783 -0.2051 0.0259 0.100 Uiso 1 1 calc R . . C65 C 0.9213(6) -0.0675(5) 0.0607(4) 0.062(2) Uani 1 1 d . . . C66 C 0.8299(7) -0.0469(6) 0.0210(4) 0.072(2) Uani 1 1 d . . . H66 H 0.8131 -0.0929 -0.0119 0.087 Uiso 1 1 calc R . . C67 C 0.7657(6) 0.0388(6) 0.0299(4) 0.067(2) Uani 1 1 d . . . C68 C 0.6673(7) 0.0611(6) -0.0135(5) 0.092(3) Uani 1 1 d . . . H68A H 0.6312 0.1248 -0.0005 0.138 Uiso 1 1 calc R . . H68B H 0.6260 0.0128 -0.0007 0.138 Uiso 1 1 calc R . . H68C H 0.6820 0.0600 -0.0671 0.138 Uiso 1 1 calc R . . N1 N 0.4741(5) 0.1385(5) 0.4128(4) 0.0628(17) Uani 1 1 d . . . N2 N 0.2455(4) 0.3982(4) 0.4434(3) 0.0505(15) Uani 1 1 d . . . N3 N 0.5578(5) 0.3698(5) 0.1001(4) 0.0632(17) Uani 1 1 d . . . N4 N 0.7855(5) 0.1091(4) 0.0777(4) 0.0601(16) Uani 1 1 d . . . N5 N 1.1151(4) 0.1510(4) 0.7408(3) 0.0528(15) Uani 1 1 d . . . N6 N 0.8436(5) 0.3671(5) 0.7380(4) 0.0700(19) Uani 1 1 d . . . N7 N 0.0176(8) 0.3524(5) 0.0606(4) 0.081(2) Uani 1 1 d . . . O1 O 0.2800(4) 0.1528(5) 0.2304(4) 0.115(2) Uani 1 1 d . . . O2 O 0.2069(4) 0.1869(4) 0.3555(4) 0.096(2) Uani 1 1 d . . . O3 O 0.1758(4) 0.0465(4) 0.2910(3) 0.0857(18) Uani 1 1 d . . . O4 O -0.1877(4) 0.2370(4) 0.3690(3) 0.0700(15) Uani 1 1 d . . . O5 O -0.2488(4) 0.3960(3) 0.3109(3) 0.0782(16) Uani 1 1 d . . . O6 O -0.2807(4) 0.2473(3) 0.2512(3) 0.0630(13) Uani 1 1 d . . . O7 O -0.1781(4) 0.3683(4) 0.1413(3) 0.0746(16) Uani 1 1 d . . . O8 O -0.0551(6) 0.3885(5) 0.0225(4) 0.116(3) Uani 1 1 d . . . O9 O 0.1057(6) 0.3463(6) 0.0367(4) 0.118(3) Uani 1 1 d . . . O1W O 0.8839(5) 0.1216(4) 0.4968(3) 0.0838(18) Uani 1 1 d D . . O2W O 0.0957(6) 0.0890(5) 0.4734(4) 0.097(2) Uani 1 1 d D . . O3W O 0.7899(5) 0.5630(6) 0.0859(4) 0.113(2) Uani 1 1 d D . . O4W O 0.7511(7) 0.5854(5) 0.2440(5) 0.130(3) Uani 1 1 d D . . S1 S 0.19626(15) 0.14556(14) 0.28223(13) 0.0661(6) Uani 1 1 d . . . S2 S -0.21248(14) 0.29248(13) 0.29788(11) 0.0557(5) Uani 1 1 d . . . O5W O 0.8026(7) 0.1543(6) 0.6514(5) 0.130(3) Uani 1 1 d D . . H1B H 0.947(6) 0.109(9) 0.479(7) 0.195 Uiso 1 1 d D . . H1A H 0.856(8) 0.157(8) 0.454(6) 0.195 Uiso 1 1 d D . . H2A H 0.122(10) 0.029(6) 0.477(8) 0.195 Uiso 1 1 d D . . H2B H 0.124(10) 0.120(9) 0.443(7) 0.195 Uiso 1 1 d D . . H3A H 0.795(10) 0.518(8) 0.045(6) 0.195 Uiso 1 1 d D . . H4B H 0.772(11) 0.536(7) 0.260(6) 0.195 Uiso 1 1 d D . . H4A H 0.774(10) 0.572(10) 0.193(4) 0.195 Uiso 1 1 d D . . H3B H 0.849(6) 0.572(9) 0.082(5) 0.195 Uiso 1 1 d D . . H5A H 0.732(5) 0.175(3) 0.649(7) 0.195 Uiso 1 1 d D . . H5B H 0.811(9) 0.154(10) 0.596(4) 0.195 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0472(4) 0.0634(4) 0.0886(5) -0.0038(3) 0.0008(3) 0.0070(3) Ag2 0.0695(4) 0.0744(4) 0.0738(5) 0.0034(3) 0.0028(3) 0.0105(3) Ag3 0.0631(4) 0.0822(5) 0.0938(5) 0.0099(4) 0.0088(4) 0.0159(4) C1 0.078(6) 0.050(4) 0.046(4) 0.004(4) 0.004(4) -0.011(4) C2 0.078(6) 0.042(4) 0.055(5) 0.002(4) -0.015(5) -0.024(4) C3 0.054(5) 0.037(3) 0.066(5) -0.007(3) -0.005(4) -0.011(3) C4 0.050(5) 0.050(4) 0.057(4) -0.012(3) 0.003(4) -0.017(4) C5 0.043(4) 0.044(4) 0.092(6) -0.004(4) -0.006(4) -0.009(3) C6 0.060(5) 0.048(4) 0.069(5) -0.003(4) 0.005(4) -0.019(4) C7 0.043(5) 0.072(5) 0.078(6) 0.003(5) 0.000(4) -0.007(4) C8 0.048(5) 0.051(4) 0.074(5) 0.001(4) 0.013(4) 0.001(4) C9 0.056(5) 0.080(6) 0.094(7) 0.009(5) 0.000(5) -0.004(5) C10 0.075(6) 0.048(5) 0.121(8) 0.001(5) 0.011(6) 0.003(4) C11 0.061(6) 0.089(7) 0.107(8) 0.026(6) 0.017(5) 0.001(5) C12 0.050(5) 0.075(6) 0.085(6) 0.013(5) 0.008(4) 0.010(5) C13 0.047(5) 0.070(5) 0.064(5) 0.016(4) 0.014(4) 0.003(4) C14 0.045(5) 0.079(6) 0.068(5) 0.014(5) 0.001(4) 0.001(4) C16 0.040(4) 0.069(5) 0.067(5) 0.016(4) 0.004(4) 0.010(4) C17 0.060(5) 0.086(6) 0.093(7) -0.009(5) -0.010(5) -0.003(5) C18 0.046(4) 0.062(5) 0.054(4) 0.006(4) -0.006(4) -0.020(4) C19 0.047(4) 0.057(4) 0.065(5) -0.006(4) -0.003(4) -0.007(4) C20 0.047(4) 0.058(5) 0.056(5) 0.000(4) 0.003(4) -0.018(4) C21 0.064(5) 0.044(4) 0.082(6) -0.010(4) 0.015(5) 0.000(4) C22 0.055(5) 0.069(5) 0.091(6) 0.025(5) 0.014(5) 0.026(5) C23 0.059(5) 0.080(6) 0.070(6) -0.001(5) 0.001(4) -0.001(5) C24 0.047(5) 0.063(5) 0.071(5) 0.001(4) -0.001(4) -0.002(4) C25 0.037(4) 0.053(4) 0.058(5) 0.008(4) 0.006(3) -0.001(3) C26 0.043(4) 0.040(4) 0.062(5) -0.010(3) 0.000(4) -0.006(3) C27 0.058(5) 0.086(6) 0.082(6) 0.003(5) -0.012(5) -0.012(4) C28 0.056(5) 0.092(6) 0.050(5) -0.004(4) -0.001(4) 0.001(5) C29 0.043(5) 0.097(6) 0.054(5) 0.013(5) -0.003(4) 0.003(5) C30 0.055(5) 0.066(5) 0.064(5) 0.007(4) 0.000(4) -0.010(4) C31 0.063(6) 0.075(6) 0.098(7) 0.019(6) 0.000(5) -0.002(5) C32 0.071(7) 0.076(7) 0.137(9) 0.030(7) 0.005(6) 0.004(5) C33 0.092(8) 0.061(6) 0.138(9) 0.009(6) 0.020(7) -0.010(5) C34 0.066(6) 0.063(5) 0.124(8) 0.011(6) 0.010(6) -0.001(5) C35 0.055(5) 0.079(6) 0.070(6) 0.013(5) 0.012(4) -0.011(5) C36 0.054(5) 0.077(6) 0.056(5) 0.004(4) 0.005(4) 0.000(5) C37 0.092(7) 0.125(8) 0.086(7) -0.038(6) -0.014(6) 0.005(6) C38 0.069(6) 0.084(6) 0.067(6) 0.013(5) 0.014(5) -0.006(5) C39 0.074(6) 0.062(5) 0.052(5) 0.007(4) 0.020(4) 0.002(5) C40 0.077(7) 0.092(7) 0.082(6) -0.009(5) 0.000(5) -0.017(6) C41 0.066(6) 0.098(7) 0.073(6) 0.005(6) 0.001(5) -0.009(6) C42 0.073(6) 0.062(5) 0.063(5) 0.007(4) 0.014(5) 0.012(5) C43 0.094(7) 0.071(5) 0.055(5) -0.006(4) 0.013(5) -0.031(5) C44 0.047(5) 0.083(6) 0.051(5) 0.018(5) -0.004(4) 0.004(4) C45 0.090(7) 0.056(5) 0.079(6) 0.002(4) 0.012(5) -0.011(5) C46 0.073(6) 0.064(5) 0.071(6) -0.002(5) 0.007(5) -0.009(5) C47 0.083(7) 0.087(6) 0.083(6) -0.027(5) -0.003(5) -0.029(5) C49 0.067(6) 0.051(4) 0.075(6) -0.007(4) -0.002(5) -0.013(4) C50 0.059(5) 0.066(5) 0.071(5) 0.000(4) -0.005(4) -0.027(4) C51 0.101(8) 0.092(7) 0.094(7) 0.005(6) -0.031(6) -0.048(6) C52 0.070(7) 0.140(10) 0.126(9) 0.050(9) -0.040(7) -0.031(7) C53 0.045(6) 0.123(9) 0.128(9) 0.052(8) -0.009(6) 0.000(6) C54 0.058(6) 0.068(5) 0.098(7) 0.027(5) 0.010(5) 0.000(5) C55 0.051(5) 0.067(5) 0.049(4) 0.007(4) -0.003(4) -0.015(4) C56 0.059(5) 0.052(4) 0.047(4) -0.005(4) 0.014(4) -0.007(4) C57 0.081(6) 0.089(6) 0.070(6) -0.008(5) -0.024(5) -0.031(5) C58 0.055(5) 0.060(5) 0.044(4) -0.005(4) 0.010(4) -0.017(4) C59 0.056(5) 0.062(5) 0.057(5) -0.006(4) 0.008(4) -0.020(4) C60 0.053(5) 0.051(4) 0.049(4) 0.001(4) 0.004(4) -0.003(4) C61 0.055(5) 0.071(5) 0.074(6) -0.006(4) 0.006(4) -0.014(4) C62 0.051(5) 0.076(6) 0.092(6) 0.010(5) 0.008(5) 0.003(5) C63 0.081(7) 0.064(5) 0.103(7) -0.019(5) 0.017(6) 0.003(5) C64 0.092(7) 0.066(5) 0.090(7) -0.031(5) -0.004(6) -0.003(5) C65 0.081(6) 0.045(4) 0.055(5) -0.012(4) 0.012(4) -0.001(4) C66 0.091(7) 0.075(6) 0.055(5) -0.004(4) -0.022(5) -0.023(5) C67 0.069(6) 0.072(6) 0.060(5) 0.026(5) -0.012(4) -0.013(5) C68 0.103(8) 0.093(6) 0.080(6) 0.012(5) -0.034(6) -0.016(6) N1 0.043(4) 0.073(4) 0.066(4) 0.017(4) 0.004(3) 0.005(3) N2 0.040(3) 0.055(3) 0.057(4) 0.001(3) 0.003(3) -0.010(3) N3 0.046(4) 0.078(5) 0.062(4) 0.002(4) -0.002(3) -0.002(3) N4 0.062(4) 0.058(4) 0.063(4) -0.008(3) 0.003(4) -0.018(3) N5 0.047(4) 0.061(4) 0.050(4) 0.004(3) 0.002(3) -0.011(3) N6 0.061(5) 0.078(5) 0.062(4) 0.006(4) 0.017(4) 0.008(4) N7 0.122(8) 0.062(4) 0.063(5) -0.013(4) 0.011(5) -0.026(5) O1 0.053(4) 0.126(5) 0.161(7) 0.020(5) 0.023(4) -0.006(4) O2 0.078(4) 0.084(4) 0.123(5) -0.039(4) -0.049(4) 0.009(3) O3 0.072(4) 0.056(3) 0.131(5) 0.007(3) -0.027(4) -0.016(3) O4 0.052(3) 0.098(4) 0.053(3) 0.017(3) 0.005(2) 0.001(3) O5 0.078(4) 0.061(3) 0.089(4) -0.018(3) -0.007(3) 0.009(3) O6 0.050(3) 0.065(3) 0.075(3) -0.005(3) -0.007(3) -0.014(3) O7 0.077(4) 0.078(4) 0.072(4) 0.024(3) -0.021(3) -0.023(3) O8 0.142(7) 0.118(5) 0.068(4) 0.024(4) 0.006(4) 0.023(5) O9 0.123(6) 0.149(6) 0.094(5) 0.013(4) 0.031(5) -0.064(5) O1W 0.098(5) 0.082(4) 0.070(4) -0.002(3) -0.016(4) -0.011(4) O2W 0.102(5) 0.099(5) 0.093(5) 0.005(4) -0.019(4) -0.025(4) O3W 0.074(4) 0.115(5) 0.144(7) 0.045(5) 0.003(5) -0.010(4) O4W 0.154(8) 0.076(4) 0.158(7) -0.004(5) -0.061(6) -0.010(5) S1 0.0428(12) 0.0600(12) 0.0960(17) -0.0104(12) -0.0068(11) -0.0086(9) S2 0.0483(11) 0.0548(11) 0.0610(12) -0.0025(10) -0.0052(9) -0.0006(9) O5W 0.123(6) 0.130(6) 0.128(6) -0.009(5) -0.007(5) 0.004(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N2 2.171(6) . ? Ag1 N1 2.176(6) . ? Ag2 N3 2.171(6) . ? Ag2 N4 2.194(6) . ? Ag3 N6 2.153(6) . ? Ag3 N5 2.164(6) . ? C1 C6 1.379(10) . ? C1 N7 1.452(9) . ? C1 C2 1.461(10) . ? C2 O7 1.257(8) . ? C2 C3 1.436(9) . ? C3 C4 1.379(9) . ? C3 S2 1.780(7) . ? C4 C5 1.413(10) . ? C4 H4 0.9300 . ? C5 C6 1.351(9) . ? C5 S1 1.779(7) . ? C6 H6 0.9300 . ? C7 N1 1.317(9) . ? C7 C8 1.379(10) . ? C7 H7 0.9300 . ? C8 C9 1.391(11) . ? C8 C13 1.420(11) . ? C9 C10 1.368(10) . ? C9 H9 0.9300 . ? C10 C11 1.388(12) . ? C10 H10 0.9300 . ? C11 C12 1.346(12) . ? C11 H11 0.9300 . ? C12 C13 1.411(10) . ? C12 H12 0.9300 . ? C13 C14 1.393(11) . ? C14 C16 1.330(9) . ? C14 H14 0.9300 . ? C16 N1 1.391(9) . ? C16 C17 1.513(10) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 C19 1.353(9) . ? C18 N2 1.381(9) . ? C18 C27 1.500(9) . ? C19 C20 1.392(9) . ? C19 H19 0.9300 . ? C20 C21 1.417(9) . ? C20 C25 1.433(10) . ? C21 C22 1.361(11) . ? C21 H21 0.9300 . ? C22 C23 1.396(11) . ? C22 H22 0.9300 . ? C23 C24 1.369(10) . ? C23 H23 0.9300 . ? C24 C25 1.403(9) . ? C24 H24 0.9300 . ? C25 C26 1.390(8) . ? C26 N2 1.343(8) . ? C26 H26 0.9300 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 C29 1.374(10) . ? C28 N3 1.384(10) . ? C28 C37 1.500(11) . ? C29 C30 1.399(11) . ? C29 H29 0.9300 . ? C30 C35 1.402(11) . ? C30 C31 1.415(10) . ? C31 C32 1.347(12) . ? C31 H31 0.9300 . ? C32 C33 1.432(13) . ? C32 H32 0.9300 . ? C33 C34 1.329(11) . ? C33 H33 0.9300 . ? C34 C35 1.436(12) . ? C34 H34 0.9300 . ? C35 C36 1.417(10) . ? C36 N3 1.301(9) . ? C36 H36 0.9300 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 N6 1.251(10) . ? C38 C39 1.438(10) . ? C38 H38 0.9300 . ? C39 C40 1.362(12) . ? C39 C44 1.419(11) . ? C40 C41 1.334(11) . ? C40 H40 0.9300 . ? C41 C42 1.368(11) . ? C41 H41 0.9300 . ? C42 C43 1.387(11) . ? C42 H42 0.9300 . ? C43 C44 1.443(11) . ? C43 H43 0.9300 . ? C44 C45 1.403(11) . ? C45 C46 1.358(10) . ? C45 H45 0.9300 . ? C46 N6 1.450(10) . ? C46 C47 1.602(11) . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C49 N5 1.308(9) . ? C49 C50 1.400(10) . ? C49 H49 0.9300 . ? C50 C55 1.404(10) . ? C50 C51 1.425(11) . ? C51 C52 1.357(13) . ? C51 H51 0.9300 . ? C52 C53 1.376(14) . ? C52 H52 0.9300 . ? C53 C54 1.347(13) . ? C53 H53 0.9300 . ? C54 C55 1.421(10) . ? C54 H54 0.9300 . ? C55 C56 1.387(10) . ? C56 C58 1.355(9) . ? C56 H56 0.9300 . ? C57 C58 1.483(10) . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 N5 1.398(9) . ? C59 N4 1.311(9) . ? C59 C60 1.411(9) . ? C59 H59 0.9300 . ? C60 C65 1.409(10) . ? C60 C61 1.410(10) . ? C61 C62 1.353(10) . ? C61 H61 0.9300 . ? C62 C63 1.406(12) . ? C62 H62 0.9300 . ? C63 C64 1.348(12) . ? C63 H63 0.9300 . ? C64 C65 1.410(10) . ? C64 H64 0.9300 . ? C65 C66 1.396(11) . ? C66 C67 1.348(11) . ? C66 H66 0.9300 . ? C67 N4 1.366(10) . ? C67 C68 1.508(11) . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? N7 O8 1.213(9) . ? N7 O9 1.231(9) . ? O1 S1 1.446(6) . ? O2 S1 1.444(6) . ? O3 S1 1.450(5) . ? O4 S2 1.464(5) . ? O5 S2 1.453(5) . ? O6 S2 1.465(5) . ? O1W H1B 0.88(7) . ? O1W H1A 0.93(7) . ? O2W H2A 0.85(7) . ? O2W H2B 0.80(8) . ? O3W H3A 0.97(7) . ? O3W H3B 0.82(7) . ? O4W H4B 0.74(7) . ? O4W H4A 0.95(7) . ? O5W H5A 0.94(7) . ? O5W H5B 0.98(7) . ? 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 168.7(2) . . ? N3 Ag2 N4 162.0(2) . . ? N6 Ag3 N5 163.1(3) . . ? C6 C1 N7 116.6(8) . . ? C6 C1 C2 123.5(7) . . ? N7 C1 C2 119.9(7) . . ? O7 C2 C3 122.2(8) . . ? O7 C2 C1 125.7(7) . . ? C3 C2 C1 112.1(6) . . ? C4 C3 C2 123.0(7) . . ? C4 C3 S2 118.9(5) . . ? C2 C3 S2 118.0(5) . . ? C3 C4 C5 121.3(7) . . ? C3 C4 H4 119.3 . . ? C5 C4 H4 119.3 . . ? C6 C5 C4 118.3(7) . . ? C6 C5 S1 121.8(6) . . ? C4 C5 S1 119.9(6) . . ? C5 C6 C1 121.7(7) . . ? C5 C6 H6 119.2 . . ? C1 C6 H6 119.2 . . ? N1 C7 C8 126.2(7) . . ? N1 C7 H7 116.9 . . ? C8 C7 H7 116.9 . . ? C7 C8 C9 123.7(8) . . ? C7 C8 C13 116.9(8) . . ? C9 C8 C13 119.4(7) . . ? C10 C9 C8 120.6(8) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? C9 C10 C11 120.3(9) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C12 C11 C10 120.6(9) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 121.3(8) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? C14 C13 C12 126.1(8) . . ? C14 C13 C8 115.9(7) . . ? C12 C13 C8 117.9(8) . . ? C16 C14 C13 123.9(8) . . ? C16 C14 H14 118.1 . . ? C13 C14 H14 118.1 . . ? C14 C16 N1 120.3(8) . . ? C14 C16 C17 124.8(7) . . ? N1 C16 C17 114.9(6) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 N2 121.4(6) . . ? C19 C18 C27 122.9(7) . . ? N2 C18 C27 115.7(6) . . ? C18 C19 C20 122.1(7) . . ? C18 C19 H19 118.9 . . ? C20 C19 H19 118.9 . . ? C19 C20 C21 124.9(7) . . ? C19 C20 C25 117.0(6) . . ? C21 C20 C25 118.1(6) . . ? C22 C21 C20 119.7(8) . . ? C22 C21 H21 120.1 . . ? C20 C21 H21 120.1 . . ? C21 C22 C23 122.8(7) . . ? C21 C22 H22 118.6 . . ? C23 C22 H22 118.6 . . ? C24 C23 C22 118.6(7) . . ? C24 C23 H23 120.7 . . ? C22 C23 H23 120.7 . . ? C23 C24 C25 121.3(8) . . ? C23 C24 H24 119.3 . . ? C25 C24 H24 119.3 . . ? C26 C25 C24 122.9(7) . . ? C26 C25 C20 117.7(6) . . ? C24 C25 C20 119.4(6) . . ? N2 C26 C25 124.1(7) . . ? N2 C26 H26 118.0 . . ? C25 C26 H26 118.0 . . ? C18 C27 H27A 109.5 . . ? C18 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C18 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 N3 120.8(8) . . ? C29 C28 C37 123.4(8) . . ? N3 C28 C37 115.7(7) . . ? C28 C29 C30 121.7(7) . . ? C28 C29 H29 119.2 . . ? C30 C29 H29 119.2 . . ? C29 C30 C35 116.8(7) . . ? C29 C30 C31 122.4(8) . . ? C35 C30 C31 120.7(8) . . ? C32 C31 C30 117.7(9) . . ? C32 C31 H31 121.2 . . ? C30 C31 H31 121.2 . . ? C31 C32 C33 122.7(9) . . ? C31 C32 H32 118.6 . . ? C33 C32 H32 118.6 . . ? C34 C33 C32 120.0(10) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 119.7(9) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C30 C35 C36 118.1(8) . . ? C30 C35 C34 119.2(8) . . ? C36 C35 C34 122.7(8) . . ? N3 C36 C35 124.4(8) . . ? N3 C36 H36 117.8 . . ? C35 C36 H36 117.8 . . ? C28 C37 H37A 109.5 . . ? C28 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C28 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N6 C38 C39 124.7(9) . . ? N6 C38 H38 117.6 . . ? C39 C38 H38 117.6 . . ? C40 C39 C44 118.8(8) . . ? C40 C39 C38 123.5(9) . . ? C44 C39 C38 117.7(8) . . ? C41 C40 C39 121.1(9) . . ? C41 C40 H40 119.5 . . ? C39 C40 H40 119.5 . . ? C40 C41 C42 121.9(9) . . ? C40 C41 H41 119.0 . . ? C42 C41 H41 119.0 . . ? C41 C42 C43 122.0(8) . . ? C41 C42 H42 119.0 . . ? C43 C42 H42 119.0 . . ? C42 C43 C44 115.4(8) . . ? C42 C43 H43 122.3 . . ? C44 C43 H43 122.3 . . ? C45 C44 C39 117.0(8) . . ? C45 C44 C43 122.3(9) . . ? C39 C44 C43 120.6(7) . . ? C46 C45 C44 122.0(9) . . ? C46 C45 H45 119.0 . . ? C44 C45 H45 119.0 . . ? C45 C46 N6 119.7(8) . . ? C45 C46 C47 124.5(8) . . ? N6 C46 C47 115.8(7) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N5 C49 C50 124.3(7) . . ? N5 C49 H49 117.9 . . ? C50 C49 H49 117.9 . . ? C49 C50 C55 118.0(7) . . ? C49 C50 C51 123.0(8) . . ? C55 C50 C51 119.1(8) . . ? C52 C51 C50 119.7(10) . . ? C52 C51 H51 120.2 . . ? C50 C51 H51 120.2 . . ? C51 C52 C53 120.8(10) . . ? C51 C52 H52 119.6 . . ? C53 C52 H52 119.6 . . ? C54 C53 C52 121.8(9) . . ? C54 C53 H53 119.1 . . ? C52 C53 H53 119.1 . . ? C53 C54 C55 119.8(9) . . ? C53 C54 H54 120.1 . . ? C55 C54 H54 120.1 . . ? C56 C55 C50 116.9(7) . . ? C56 C55 C54 124.3(8) . . ? C50 C55 C54 118.8(8) . . ? C58 C56 C55 122.9(7) . . ? C58 C56 H56 118.5 . . ? C55 C56 H56 118.5 . . ? C58 C57 H57A 109.5 . . ? C58 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C58 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 N5 119.6(7) . . ? C56 C58 C57 124.8(7) . . ? N5 C58 C57 115.6(7) . . ? N4 C59 C60 124.2(7) . . ? N4 C59 H59 117.9 . . ? C60 C59 H59 117.9 . . ? C65 C60 C61 120.3(7) . . ? C65 C60 C59 117.2(7) . . ? C61 C60 C59 122.5(7) . . ? C62 C61 C60 119.7(8) . . ? C62 C61 H61 120.1 . . ? C60 C61 H61 120.1 . . ? C61 C62 C63 120.8(8) . . ? C61 C62 H62 119.6 . . ? C63 C62 H62 119.6 . . ? C64 C63 C62 119.9(8) . . ? C64 C63 H63 120.1 . . ? C62 C63 H63 120.1 . . ? C63 C64 C65 121.9(8) . . ? C63 C64 H64 119.1 . . ? C65 C64 H64 119.1 . . ? C66 C65 C60 117.6(7) . . ? C66 C65 C64 125.0(8) . . ? C60 C65 C64 117.4(8) . . ? C67 C66 C65 120.7(8) . . ? C67 C66 H66 119.6 . . ? C65 C66 H66 119.6 . . ? C66 C67 N4 122.5(7) . . ? C66 C67 C68 120.6(8) . . ? N4 C67 C68 116.9(8) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C7 N1 C16 116.8(6) . . ? C7 N1 Ag1 119.4(5) . . ? C16 N1 Ag1 123.5(6) . . ? C26 N2 C18 117.7(6) . . ? C26 N2 Ag1 117.2(5) . . ? C18 N2 Ag1 124.8(4) . . ? C36 N3 C28 118.1(7) . . ? C36 N3 Ag2 117.1(5) . . ? C28 N3 Ag2 124.7(6) . . ? C59 N4 C67 117.8(7) . . ? C59 N4 Ag2 115.5(5) . . ? C67 N4 Ag2 126.6(5) . . ? C49 N5 C58 118.3(6) . . ? C49 N5 Ag3 120.2(5) . . ? C58 N5 Ag3 121.3(5) . . ? C38 N6 C46 118.8(7) . . ? C38 N6 Ag3 126.9(7) . . ? C46 N6 Ag3 114.0(5) . . ? O8 N7 O9 121.9(8) . . ? O8 N7 C1 121.1(9) . . ? O9 N7 C1 116.9(8) . . ? H1B O1W H1A 96(8) . . ? H2A O2W H2B 114(10) . . ? H3A O3W H3B 95(8) . . ? H4B O4W H4A 96(9) . . ? O2 S1 O1 113.6(4) . . ? O2 S1 O3 110.6(4) . . ? O1 S1 O3 113.0(4) . . ? O2 S1 C5 106.5(3) . . ? O1 S1 C5 105.7(4) . . ? O3 S1 C5 106.8(3) . . ? O5 S2 O4 111.9(3) . . ? O5 S2 O6 113.7(3) . . ? O4 S2 O6 111.6(3) . . ? O5 S2 C3 107.1(3) . . ? O4 S2 C3 105.4(3) . . ? O6 S2 C3 106.6(3) . . ? H5A O5W H5B 94(6) . . ? 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 C6 C1 C2 O7 -175.4(7) . . . . ? N7 C1 C2 O7 3.7(11) . . . . ? C6 C1 C2 C3 3.3(10) . . . . ? N7 C1 C2 C3 -177.5(6) . . . . ? O7 C2 C3 C4 176.6(6) . . . . ? C1 C2 C3 C4 -2.3(9) . . . . ? O7 C2 C3 S2 -0.1(9) . . . . ? C1 C2 C3 S2 -178.9(5) . . . . ? C2 C3 C4 C5 -0.1(10) . . . . ? S2 C3 C4 C5 176.5(5) . . . . ? C3 C4 C5 C6 1.8(10) . . . . ? C3 C4 C5 S1 -177.0(5) . . . . ? C4 C5 C6 C1 -0.7(10) . . . . ? S1 C5 C6 C1 178.0(5) . . . . ? N7 C1 C6 C5 178.8(6) . . . . ? C2 C1 C6 C5 -2.0(11) . . . . ? N1 C7 C8 C9 -176.3(8) . . . . ? N1 C7 C8 C13 1.8(12) . . . . ? C7 C8 C9 C10 178.4(8) . . . . ? C13 C8 C9 C10 0.3(12) . . . . ? C8 C9 C10 C11 -0.1(13) . . . . ? C9 C10 C11 C12 0.6(14) . . . . ? C10 C11 C12 C13 -1.2(13) . . . . ? C11 C12 C13 C14 -175.2(8) . . . . ? C11 C12 C13 C8 1.3(12) . . . . ? C7 C8 C13 C14 -2.2(10) . . . . ? C9 C8 C13 C14 176.0(7) . . . . ? C7 C8 C13 C12 -179.1(7) . . . . ? C9 C8 C13 C12 -0.9(11) . . . . ? C12 C13 C14 C16 178.0(7) . . . . ? C8 C13 C14 C16 1.4(11) . . . . ? C13 C14 C16 N1 0.1(12) . . . . ? C13 C14 C16 C17 -178.0(7) . . . . ? N2 C18 C19 C20 -1.1(11) . . . . ? C27 C18 C19 C20 179.5(7) . . . . ? C18 C19 C20 C21 -179.4(7) . . . . ? C18 C19 C20 C25 1.9(10) . . . . ? C19 C20 C21 C22 179.8(7) . . . . ? C25 C20 C21 C22 -1.6(10) . . . . ? C20 C21 C22 C23 2.2(12) . . . . ? C21 C22 C23 C24 -1.9(12) . . . . ? C22 C23 C24 C25 1.0(11) . . . . ? C23 C24 C25 C26 -179.7(7) . . . . ? C23 C24 C25 C20 -0.4(11) . . . . ? C19 C20 C25 C26 -1.2(9) . . . . ? C21 C20 C25 C26 -180.0(6) . . . . ? C19 C20 C25 C24 179.4(7) . . . . ? C21 C20 C25 C24 0.7(10) . . . . ? C24 C25 C26 N2 179.1(7) . . . . ? C20 C25 C26 N2 -0.3(10) . . . . ? N3 C28 C29 C30 -1.5(12) . . . . ? C37 C28 C29 C30 177.2(8) . . . . ? C28 C29 C30 C35 -0.2(11) . . . . ? C28 C29 C30 C31 -177.8(7) . . . . ? C29 C30 C31 C32 175.6(8) . . . . ? C35 C30 C31 C32 -1.9(12) . . . . ? C30 C31 C32 C33 0.6(14) . . . . ? C31 C32 C33 C34 1.6(15) . . . . ? C32 C33 C34 C35 -2.4(14) . . . . ? C29 C30 C35 C36 1.7(11) . . . . ? C31 C30 C35 C36 179.4(7) . . . . ? C29 C30 C35 C34 -176.5(7) . . . . ? C31 C30 C35 C34 1.1(12) . . . . ? C33 C34 C35 C30 1.1(13) . . . . ? C33 C34 C35 C36 -177.1(8) . . . . ? C30 C35 C36 N3 -1.7(12) . . . . ? C34 C35 C36 N3 176.4(8) . . . . ? N6 C38 C39 C40 -177.4(8) . . . . ? N6 C38 C39 C44 2.2(12) . . . . ? C44 C39 C40 C41 -1.8(13) . . . . ? C38 C39 C40 C41 177.7(8) . . . . ? C39 C40 C41 C42 4.4(14) . . . . ? C40 C41 C42 C43 -2.8(13) . . . . ? C41 C42 C43 C44 -1.3(11) . . . . ? C40 C39 C44 C45 176.0(8) . . . . ? C38 C39 C44 C45 -3.6(10) . . . . ? C40 C39 C44 C43 -2.3(11) . . . . ? C38 C39 C44 C43 178.1(7) . . . . ? C42 C43 C44 C45 -174.5(7) . . . . ? C42 C43 C44 C39 3.7(10) . . . . ? C39 C44 C45 C46 3.1(11) . . . . ? C43 C44 C45 C46 -178.6(7) . . . . ? C44 C45 C46 N6 -1.1(12) . . . . ? C44 C45 C46 C47 -179.4(7) . . . . ? N5 C49 C50 C55 0.4(12) . . . . ? N5 C49 C50 C51 -179.4(8) . . . . ? C49 C50 C51 C52 -178.1(8) . . . . ? C55 C50 C51 C52 2.1(13) . . . . ? C50 C51 C52 C53 -0.5(16) . . . . ? C51 C52 C53 C54 -2.0(17) . . . . ? C52 C53 C54 C55 2.8(15) . . . . ? C49 C50 C55 C56 0.3(11) . . . . ? C51 C50 C55 C56 -179.9(7) . . . . ? C49 C50 C55 C54 178.9(7) . . . . ? C51 C50 C55 C54 -1.3(11) . . . . ? C53 C54 C55 C56 177.4(8) . . . . ? C53 C54 C55 C50 -1.1(12) . . . . ? C50 C55 C56 C58 -0.1(11) . . . . ? C54 C55 C56 C58 -178.6(7) . . . . ? C55 C56 C58 N5 -0.7(10) . . . . ? C55 C56 C58 C57 179.4(7) . . . . ? N4 C59 C60 C65 -0.5(11) . . . . ? N4 C59 C60 C61 178.9(7) . . . . ? C65 C60 C61 C62 -1.4(11) . . . . ? C59 C60 C61 C62 179.2(7) . . . . ? C60 C61 C62 C63 0.2(12) . . . . ? C61 C62 C63 C64 -0.1(14) . . . . ? C62 C63 C64 C65 1.1(14) . . . . ? C61 C60 C65 C66 -178.8(7) . . . . ? C59 C60 C65 C66 0.6(10) . . . . ? C61 C60 C65 C64 2.3(11) . . . . ? C59 C60 C65 C64 -178.3(7) . . . . ? C63 C64 C65 C66 179.0(9) . . . . ? C63 C64 C65 C60 -2.2(13) . . . . ? C60 C65 C66 C67 -0.2(12) . . . . ? C64 C65 C66 C67 178.7(8) . . . . ? C65 C66 C67 N4 -0.5(12) . . . . ? C65 C66 C67 C68 179.6(7) . . . . ? C8 C7 N1 C16 -0.4(12) . . . . ? C8 C7 N1 Ag1 -173.5(6) . . . . ? C14 C16 N1 C7 -0.6(10) . . . . ? C17 C16 N1 C7 177.6(7) . . . . ? C14 C16 N1 Ag1 172.2(5) . . . . ? C17 C16 N1 Ag1 -9.6(9) . . . . ? N2 Ag1 N1 C7 143.4(10) . . . . ? N2 Ag1 N1 C16 -29.2(14) . . . . ? C25 C26 N2 C18 1.1(10) . . . . ? C25 C26 N2 Ag1 -173.4(5) . . . . ? C19 C18 N2 C26 -0.4(10) . . . . ? C27 C18 N2 C26 179.1(6) . . . . ? C19 C18 N2 Ag1 173.6(5) . . . . ? C27 C18 N2 Ag1 -7.0(8) . . . . ? N1 Ag1 N2 C26 -161.1(10) . . . . ? N1 Ag1 N2 C18 24.9(14) . . . . ? C35 C36 N3 C28 0.1(11) . . . . ? C35 C36 N3 Ag2 177.5(6) . . . . ? C29 C28 N3 C36 1.5(11) . . . . ? C37 C28 N3 C36 -177.2(7) . . . . ? C29 C28 N3 Ag2 -175.7(5) . . . . ? C37 C28 N3 Ag2 5.5(10) . . . . ? N4 Ag2 N3 C36 -159.4(6) . . . . ? N4 Ag2 N3 C28 17.9(11) . . . . ? C60 C59 N4 C67 -0.1(11) . . . . ? C60 C59 N4 Ag2 176.5(5) . . . . ? C66 C67 N4 C59 0.6(11) . . . . ? C68 C67 N4 C59 -179.5(7) . . . . ? C66 C67 N4 Ag2 -175.6(6) . . . . ? C68 C67 N4 Ag2 4.4(10) . . . . ? N3 Ag2 N4 C59 173.4(6) . . . . ? N3 Ag2 N4 C67 -10.4(11) . . . . ? C50 C49 N5 C58 -1.2(11) . . . . ? C50 C49 N5 Ag3 173.6(6) . . . . ? C56 C58 N5 C49 1.3(10) . . . . ? C57 C58 N5 C49 -178.8(7) . . . . ? C56 C58 N5 Ag3 -173.3(5) . . . . ? C57 C58 N5 Ag3 6.5(8) . . . . ? N6 Ag3 N5 C49 -3.3(11) . . . . ? N6 Ag3 N5 C58 171.3(7) . . . . ? C39 C38 N6 C46 -0.1(12) . . . . ? C39 C38 N6 Ag3 -172.9(5) . . . . ? C45 C46 N6 C38 -0.6(11) . . . . ? C47 C46 N6 C38 178.0(7) . . . . ? C45 C46 N6 Ag3 173.2(6) . . . . ? C47 C46 N6 Ag3 -8.3(8) . . . . ? N5 Ag3 N6 C38 -179.7(6) . . . . ? N5 Ag3 N6 C46 7.2(11) . . . . ? C6 C1 N7 O8 169.8(7) . . . . ? C2 C1 N7 O8 -9.5(11) . . . . ? C6 C1 N7 O9 -7.9(11) . . . . ? C2 C1 N7 O9 172.8(7) . . . . ? C6 C5 S1 O2 127.3(6) . . . . ? C4 C5 S1 O2 -54.0(7) . . . . ? C6 C5 S1 O1 6.1(7) . . . . ? C4 C5 S1 O1 -175.1(6) . . . . ? C6 C5 S1 O3 -114.5(6) . . . . ? C4 C5 S1 O3 64.3(7) . . . . ? C4 C3 S2 O5 118.4(5) . . . . ? C2 C3 S2 O5 -64.8(6) . . . . ? C4 C3 S2 O4 -0.9(6) . . . . ? C2 C3 S2 O4 175.8(5) . . . . ? C4 C3 S2 O6 -119.6(5) . . . . ? C2 C3 S2 O6 57.2(6) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1A O4 0.93(7) 1.88(7) 2.807(7) 174(11) 1_655 O1W H1B O2W 0.88(7) 1.95(8) 2.805(10) 161(12) 1_655 O2W H2A O1W 0.85(7) 2.14(9) 2.919(9) 153(13) 2_656 O2W H2B O2 0.80(8) 2.18(8) 2.970(10) 173(14) . O3W H3A O8 0.97(7) 2.47(12) 3.110(10) 123(10) 1_655 O3W H3B O9 0.82(7) 2.47(9) 2.927(10) 116(9) 2_665 O4W H4B O5 0.74(7) 2.18(9) 2.850(9) 151(16) 1_655 O4W H4A O3W 0.95(7) 1.91(7) 2.839(12) 166(12) . O5W H5B O1W 0.98(7) 2.01(7) 2.932(11) 156(11) . _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.868 _refine_diff_density_min -0.797 _refine_diff_density_rms 0.089 #===end data_compound7 _database_code_depnum_ccdc_archive 'CCDC 699709' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety '3(C10 H8 Ag N2), C6 H2 N O9 S2, 7(H2 O)' _chemical_formula_sum 'C36 H40 Ag3 N7 O16 S2' _chemical_formula_weight 1214.48 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 'P n' _symmetry_space_group_name_Hall 'P -2yac ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _cell_length_a 12.776(4) _cell_length_b 11.394(5) _cell_length_c 14.508(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.215(5) _cell_angle_gamma 90.00 _cell_volume 2103.2(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6578 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 28.3 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.434 _exptl_crystal_size_mid 0.345 _exptl_crystal_size_min 0.319 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.918 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1212 _exptl_absorpt_coefficient_mu 1.563 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.521 _exptl_absorpt_correction_T_max 0.598 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 12524 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_av_sigmaI/netI 0.0883 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 28.28 _reflns_number_total 6578 _reflns_number_gt 4115 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXS-97(Sheldrick, 1997)' _computing_publication_material SHELXL-97 _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^)+(0.0151P)^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 0.23(2) _refine_ls_number_reflns 6578 _refine_ls_number_parameters 620 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0490 _refine_ls_R_factor_gt 0.0274 _refine_ls_wR_factor_ref 0.0520 _refine_ls_wR_factor_gt 0.0467 _refine_ls_goodness_of_fit_ref 0.785 _refine_ls_restrained_S_all 0.785 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.40238(4) 0.72923(3) 0.44282(4) 0.05224(17) Uani 1 1 d . . . Ag2 Ag 0.78943(5) -0.63281(3) 0.13909(4) 0.04691(15) Uani 1 1 d . . . Ag3 Ag 0.68895(5) -0.59326(4) 0.33494(4) 0.05666(17) Uani 1 1 d . . . C1 C 0.8536(5) 0.1188(5) 0.1999(5) 0.0354(18) Uani 1 1 d . . . H1 H 0.9009 0.1601 0.2403 0.042 Uiso 1 1 calc R . . C2 C 0.8543(5) -0.0033(5) 0.2033(5) 0.0309(16) Uani 1 1 d . . . H2 H 0.8992 -0.0414 0.2477 0.037 Uiso 1 1 calc R . . C3 C 0.7893(6) -0.0689(4) 0.1417(6) 0.0284(15) Uani 1 1 d . . . C4 C 0.7201(5) -0.0047(5) 0.0802(5) 0.0341(17) Uani 1 1 d . . . H4 H 0.6722 -0.0437 0.0389 0.041 Uiso 1 1 calc R . . C5 C 0.7231(5) 0.1168(6) 0.0813(5) 0.0408(19) Uani 1 1 d . . . H5 H 0.6784 0.1579 0.0385 0.049 Uiso 1 1 calc R . . C6 C 0.8700(6) -0.3832(6) 0.1819(5) 0.0370(19) Uani 1 1 d . . . H6 H 0.9267 -0.4238 0.2112 0.044 Uiso 1 1 calc R . . C8 C 0.7901(6) -0.1975(4) 0.1406(5) 0.0280(14) Uani 1 1 d . . . C9 C 0.7070(6) -0.2609(6) 0.0981(6) 0.041(2) Uani 1 1 d . . . H9 H 0.6487 -0.2215 0.0702 0.049 Uiso 1 1 calc R . . C10 C 0.7094(6) -0.3824(6) 0.0964(5) 0.0418(19) Uani 1 1 d . . . H10 H 0.6538 -0.4232 0.0654 0.050 Uiso 1 1 calc R . . C11 C 0.4740(6) 0.9784(5) 0.4940(5) 0.0318(17) Uani 1 1 d . . . H11 H 0.5205 0.9372 0.5351 0.038 Uiso 1 1 calc R . . C12 C 0.4771(5) 1.0996(5) 0.4952(5) 0.0290(16) Uani 1 1 d . . . H12 H 0.5238 1.1384 0.5377 0.035 Uiso 1 1 calc R . . C13 C 0.4105(6) 1.1635(4) 0.4330(5) 0.0281(16) Uani 1 1 d . . . C14 C 0.3422(5) 1.1002(5) 0.3721(5) 0.0379(18) Uani 1 1 d . . . H14 H 0.2962 1.1390 0.3290 0.046 Uiso 1 1 calc R . . C15 C 0.3429(5) 0.9807(5) 0.3758(5) 0.0403(19) Uani 1 1 d . . . H15 H 0.2968 0.9396 0.3343 0.048 Uiso 1 1 calc R . . C16 C 0.4872(6) 1.4816(6) 0.4750(5) 0.0351(17) Uani 1 1 d . . . H16 H 0.5443 1.5228 0.5032 0.042 Uiso 1 1 calc R . . C17 C 0.4910(6) 1.3587(5) 0.4760(5) 0.038(2) Uani 1 1 d . . . H17 H 0.5485 1.3202 0.5062 0.046 Uiso 1 1 calc R . . C18 C 0.4096(6) 1.2954(4) 0.4324(5) 0.0277(15) Uani 1 1 d . . . C19 C 0.3254(6) 1.3575(5) 0.3873(5) 0.041(2) Uani 1 1 d . . . H19 H 0.2693 1.3183 0.3556 0.049 Uiso 1 1 calc R . . C20 C 0.3280(6) 1.4800(6) 0.3912(5) 0.0422(19) Uani 1 1 d . . . H20 H 0.2722 1.5211 0.3609 0.051 Uiso 1 1 calc R . . C21 C 0.3639(5) 0.5609(5) 0.1336(4) 0.0309(14) Uani 1 1 d . . . C22 C 0.3678(4) 0.4346(4) 0.1187(4) 0.0317(14) Uani 1 1 d . . . C23 C 0.2855(6) 0.3619(4) 0.1337(5) 0.0356(12) Uani 1 1 d . . . H23 H 0.2925 0.2815 0.1251 0.043 Uiso 1 1 calc R . . C24 C 0.1902(4) 0.4063(4) 0.1619(4) 0.0312(14) Uani 1 1 d . . . C25 C 0.1824(5) 0.5263(4) 0.1746(4) 0.0315(14) Uani 1 1 d . . . H25 H 0.1199 0.5581 0.1916 0.038 Uiso 1 1 calc R . . C26 C 0.2660(4) 0.5989(4) 0.1623(4) 0.0332(14) Uani 1 1 d . . . C27 C 0.7350(6) 0.1569(5) 0.4089(5) 0.0460(19) Uani 1 1 d . . . H27 H 0.7813 0.1978 0.4504 0.055 Uiso 1 1 calc R . . C28 C 0.7339(5) 0.0375(5) 0.4168(5) 0.0401(18) Uani 1 1 d . . . H28 H 0.7777 0.0002 0.4624 0.048 Uiso 1 1 calc R . . C29 C 0.6670(5) -0.0277(4) 0.3562(4) 0.0289(15) Uani 1 1 d . . . C30 C 0.6031(6) 0.0351(6) 0.2912(5) 0.0301(15) Uani 1 1 d . . . H30 H 0.5563 -0.0037 0.2488 0.036 Uiso 1 1 calc R . . C31 C 0.6101(5) 0.1565(6) 0.2903(5) 0.0416(18) Uani 1 1 d . . . H31 H 0.5659 0.1969 0.2468 0.050 Uiso 1 1 calc R . . C32 C 0.5989(7) -0.3456(6) 0.3004(6) 0.046(2) Uani 1 1 d . . . H32 H 0.5466 -0.3870 0.2654 0.055 Uiso 1 1 calc R . . C33 C 0.5927(6) -0.2253(5) 0.3056(5) 0.0400(19) Uani 1 1 d . . . H33 H 0.5355 -0.1874 0.2745 0.048 Uiso 1 1 calc R . . C34 C 0.6676(6) -0.1598(4) 0.3547(5) 0.0312(18) Uani 1 1 d . . . C35 C 0.7499(6) -0.2222(5) 0.4004(5) 0.045(2) Uani 1 1 d . . . H35 H 0.8030 -0.1832 0.4364 0.054 Uiso 1 1 calc R . . C36 C 0.7524(7) -0.3415(6) 0.3920(6) 0.055(2) Uani 1 1 d . . . H36 H 0.8098 -0.3810 0.4213 0.066 Uiso 1 1 calc R . . C7 C 0.8718(6) -0.2616(5) 0.1849(6) 0.044(2) Uani 1 1 d . . . H77 H 0.9281 -0.2230 0.2168 0.052 Uiso 1 1 calc R . . N1 N 0.4076(5) 0.9190(4) 0.4369(5) 0.0353(13) Uani 1 1 d . . . N2 N 0.4061(6) 1.5419(4) 0.4359(5) 0.0400(14) Uani 1 1 d . . . N3 N 0.2497(4) 0.7224(4) 0.1814(4) 0.0425(14) Uani 1 1 d . . . N4 N 0.6797(6) -0.4042(4) 0.3456(5) 0.0408(15) Uani 1 1 d . . . N5 N 0.6760(5) 0.2194(4) 0.3475(4) 0.0332(14) Uani 1 1 d . . . N6 N 0.7926(6) -0.4441(3) 0.1398(5) 0.0369(13) Uani 1 1 d . . . N7 N 0.7885(6) 0.1781(3) 0.1419(5) 0.0329(12) Uani 1 1 d . . . O1 O 0.1253(3) 0.2220(3) 0.2425(3) 0.0566(13) Uani 1 1 d . . . O2 O 0.0509(3) 0.2647(3) 0.0859(3) 0.0561(13) Uani 1 1 d . . . O3 O 0.0040(3) 0.3817(3) 0.2136(3) 0.0590(13) Uani 1 1 d . . . O4 O 0.4653(3) 0.2482(3) 0.0712(3) 0.0496(12) Uani 1 1 d . . . O5 O 0.5105(3) 0.4321(3) 0.0016(3) 0.0469(11) Uani 1 1 d . . . O6 O 0.5670(3) 0.3936(3) 0.1622(3) 0.0473(11) Uani 1 1 d . . . O7 O 0.1602(4) 0.7631(3) 0.1670(4) 0.0660(16) Uani 1 1 d . . . O8 O 0.3241(4) 0.7807(4) 0.2135(4) 0.0708(15) Uani 1 1 d . . . O9 O 0.4394(3) 0.6257(4) 0.1178(3) 0.0536(13) Uani 1 1 d . . . S1 S 0.08592(13) 0.30988(13) 0.17705(12) 0.0369(4) Uani 1 1 d . . . S2 S 0.48769(13) 0.37368(13) 0.08603(12) 0.0371(4) Uani 1 1 d . . . O1W O 0.9007(5) -0.6147(5) 0.3835(5) 0.0818(18) Uani 1 1 d D . . O2W O 0.5188(6) 0.1349(5) 0.8879(5) 0.093(2) Uani 1 1 d D . . O3W O 0.0479(6) 0.1015(4) 0.3922(4) 0.0857(19) Uani 1 1 d D . . O4W O 0.3975(5) 0.0376(4) 0.1338(5) 0.0891(19) Uani 1 1 d D . . O5W O 0.1889(5) 0.0155(4) 0.1541(5) 0.095(2) Uani 1 1 d D . . O6W O 0.4674(5) 0.8415(4) 0.0492(5) 0.0842(18) Uani 1 1 d D . . O7W O 0.6611(6) 0.3184(5) 0.8925(5) 0.112(3) Uani 1 1 d D . . H1A H 0.939(7) -0.580(8) 0.429(5) 0.168 Uiso 1 1 d D . . H2A H 0.538(8) 0.064(5) 0.911(7) 0.168 Uiso 1 1 d D . . H2B H 0.519(8) 0.160(8) 0.951(4) 0.168 Uiso 1 1 d D . . H3A H 0.067(8) 0.165(6) 0.362(6) 0.168 Uiso 1 1 d D . . H3B H 0.020(9) 0.135(8) 0.437(6) 0.168 Uiso 1 1 d D . . H4A H 0.330(4) 0.064(8) 0.119(8) 0.168 Uiso 1 1 d D . . H4B H 0.424(7) 0.115(6) 0.119(8) 0.168 Uiso 1 1 d D . . H5B H 0.155(7) 0.090(5) 0.159(7) 0.168 Uiso 1 1 d D . . H6A H 0.449(8) 0.774(4) 0.055(7) 0.168 Uiso 1 1 d D . . H6B H 0.438(9) 0.887(6) 0.082(8) 0.168 Uiso 1 1 d D . . H7A H 0.638(7) 0.264(6) 0.860(7) 0.168 Uiso 1 1 d D . . H7B H 0.601(6) 0.364(7) 0.878(8) 0.168 Uiso 1 1 d D . . H1B H 0.933(8) -0.591(9) 0.341(5) 0.168 Uiso 1 1 d D . . H5A H 0.176(8) -0.039(6) 0.188(7) 0.168 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0772(4) 0.0149(2) 0.0651(4) -0.0003(3) 0.0090(3) 0.0018(3) Ag2 0.0601(4) 0.0145(2) 0.0676(4) -0.0008(3) 0.0138(3) -0.0021(3) Ag3 0.0812(5) 0.0237(2) 0.0672(4) -0.0011(3) 0.0183(3) -0.0001(3) C1 0.032(4) 0.025(3) 0.050(5) 0.000(3) 0.008(4) -0.009(3) C2 0.033(4) 0.021(3) 0.039(4) 0.005(3) 0.006(3) 0.009(3) C3 0.027(4) 0.023(3) 0.037(4) 0.003(4) 0.007(3) 0.000(3) C4 0.032(4) 0.023(3) 0.046(5) 0.005(3) -0.002(3) -0.002(3) C5 0.044(5) 0.021(4) 0.055(5) 0.002(3) -0.006(4) 0.004(3) C6 0.034(5) 0.022(4) 0.056(5) 0.005(3) 0.009(4) 0.003(3) C8 0.032(4) 0.019(3) 0.035(4) -0.002(4) 0.016(3) 0.001(4) C9 0.036(5) 0.025(4) 0.060(5) 0.002(3) -0.005(4) 0.000(3) C10 0.046(5) 0.026(4) 0.053(5) 0.001(3) 0.002(4) -0.010(4) C11 0.036(4) 0.020(3) 0.041(5) -0.001(3) 0.007(4) 0.008(3) C12 0.032(4) 0.025(3) 0.030(4) -0.004(3) 0.003(3) -0.003(3) C13 0.034(4) 0.016(3) 0.036(4) -0.005(3) 0.016(3) -0.001(3) C14 0.050(5) 0.025(3) 0.036(4) 0.000(3) -0.010(4) -0.001(3) C15 0.051(5) 0.025(4) 0.043(5) -0.005(3) -0.006(4) 0.000(3) C16 0.035(4) 0.027(3) 0.043(5) -0.011(3) 0.005(3) -0.013(3) C17 0.040(5) 0.017(3) 0.057(6) 0.009(3) 0.003(4) 0.009(3) C18 0.041(4) 0.016(3) 0.028(4) 0.002(3) 0.010(3) 0.001(3) C19 0.050(5) 0.023(3) 0.046(5) 0.003(3) -0.011(4) 0.000(3) C20 0.061(5) 0.027(4) 0.034(4) 0.004(3) -0.020(4) 0.005(3) C21 0.028(4) 0.034(3) 0.031(4) 0.001(3) 0.003(3) -0.009(3) C22 0.020(3) 0.031(3) 0.043(4) 0.005(3) -0.003(3) 0.001(2) C23 0.035(3) 0.025(2) 0.045(4) -0.001(3) -0.002(3) -0.004(3) C24 0.027(4) 0.024(3) 0.041(4) -0.001(3) -0.001(3) -0.011(2) C25 0.028(4) 0.034(3) 0.032(4) -0.008(3) 0.001(3) -0.001(3) C26 0.033(4) 0.026(3) 0.040(4) -0.006(2) -0.001(3) -0.004(2) C27 0.059(5) 0.035(4) 0.044(5) -0.009(3) -0.001(4) -0.012(3) C28 0.040(4) 0.029(3) 0.050(5) 0.003(3) -0.003(4) 0.006(3) C29 0.034(4) 0.025(3) 0.030(4) 0.001(3) 0.013(3) 0.004(3) C30 0.033(4) 0.028(3) 0.030(4) 0.007(3) 0.008(3) 0.002(3) C31 0.033(4) 0.036(4) 0.055(5) 0.009(3) -0.004(4) 0.005(3) C32 0.051(5) 0.036(4) 0.048(5) -0.004(3) -0.006(4) -0.005(3) C33 0.044(5) 0.035(4) 0.041(5) -0.003(3) 0.001(4) -0.002(3) C34 0.040(5) 0.026(3) 0.027(4) -0.002(3) -0.001(3) -0.002(3) C35 0.051(5) 0.030(4) 0.052(5) -0.008(3) -0.004(4) 0.000(3) C36 0.061(6) 0.031(4) 0.068(6) -0.001(4) -0.018(5) 0.013(4) C7 0.044(5) 0.019(3) 0.067(6) 0.000(3) 0.000(4) 0.001(3) N1 0.037(3) 0.024(3) 0.046(4) 0.008(3) 0.011(3) 0.006(3) N2 0.045(4) 0.024(2) 0.050(4) 0.003(3) 0.000(3) -0.004(3) N3 0.041(4) 0.028(3) 0.057(4) -0.002(2) -0.005(3) -0.012(3) N4 0.065(4) 0.023(2) 0.034(4) -0.002(3) 0.002(3) 0.014(3) N5 0.042(4) 0.030(3) 0.028(3) 0.004(3) 0.001(3) -0.004(3) N6 0.039(3) 0.017(2) 0.055(4) 0.005(3) 0.009(3) 0.006(3) N7 0.035(3) 0.019(2) 0.044(3) -0.002(3) 0.004(2) -0.006(3) O1 0.038(3) 0.052(3) 0.079(4) 0.038(2) -0.001(3) -0.007(2) O2 0.060(3) 0.048(2) 0.056(3) -0.002(2) -0.016(2) -0.025(2) O3 0.039(3) 0.040(2) 0.102(4) 0.001(2) 0.030(3) 0.003(2) O4 0.042(3) 0.021(2) 0.087(4) -0.004(2) 0.011(2) 0.0028(17) O5 0.045(3) 0.042(2) 0.056(3) 0.010(2) 0.021(2) 0.0019(19) O6 0.033(3) 0.050(2) 0.057(3) 0.004(2) -0.007(2) -0.0011(19) O7 0.047(3) 0.028(2) 0.120(5) -0.007(3) -0.007(3) 0.010(2) O8 0.054(3) 0.046(2) 0.115(5) -0.034(3) 0.019(3) -0.014(2) O9 0.042(3) 0.030(2) 0.089(4) 0.002(2) 0.012(3) -0.006(2) S1 0.0304(10) 0.0271(7) 0.0537(12) 0.0027(8) 0.0068(9) -0.0062(7) S2 0.0335(10) 0.0274(7) 0.0507(11) 0.0034(8) 0.0064(9) -0.0011(7) O1W 0.062(4) 0.088(4) 0.095(5) -0.020(4) 0.005(4) -0.018(3) O2W 0.097(5) 0.076(4) 0.104(5) -0.016(4) -0.012(4) -0.009(3) O3W 0.120(5) 0.069(4) 0.072(4) 0.021(3) 0.029(4) 0.009(4) O4W 0.103(5) 0.048(3) 0.116(5) 0.004(3) 0.008(5) -0.005(3) O5W 0.093(5) 0.051(3) 0.139(6) -0.007(3) -0.001(4) 0.008(3) O6W 0.076(5) 0.066(3) 0.112(5) 0.027(3) 0.017(4) 0.008(3) O7W 0.132(7) 0.069(4) 0.144(7) -0.009(4) 0.065(5) -0.030(4) _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 2.137(5) 1_545 ? Ag1 N1 2.166(4) . ? Ag2 N6 2.150(4) . ? Ag2 N7 2.155(4) 1_545 ? Ag2 Ag3 3.2539(15) . ? Ag3 N5 2.150(5) 1_545 ? Ag3 N4 2.163(4) . ? C1 N7 1.315(10) . ? C1 C2 1.393(8) . ? C1 H1 0.9300 . ? C2 C3 1.382(10) . ? C2 H2 0.9300 . ? C3 C4 1.403(9) . ? C3 C8 1.465(7) . ? C4 C5 1.386(8) . ? C4 H4 0.9300 . ? C5 N7 1.350(9) . ? C5 H5 0.9300 . ? C6 N6 1.312(9) . ? C6 C7 1.386(8) . ? C6 H6 0.9300 . ? C8 C9 1.382(10) . ? C8 C7 1.384(10) . ? C9 C10 1.385(9) . ? C9 H9 0.9300 . ? C10 N6 1.378(10) . ? C10 H10 0.9300 . ? C11 N1 1.318(10) . ? C11 C12 1.381(8) . ? C11 H11 0.9300 . ? C12 C13 1.390(10) . ? C12 H12 0.9300 . ? C13 C14 1.387(10) . ? C13 C18 1.502(7) . ? C14 C15 1.363(8) . ? C14 H14 0.9300 . ? C15 N1 1.352(9) . ? C15 H15 0.9300 . ? C16 N2 1.327(10) . ? C16 C17 1.400(8) . ? C16 H16 0.9300 . ? C17 C18 1.372(10) . ? C17 H17 0.9300 . ? C18 C19 1.400(10) . ? C19 C20 1.397(9) . ? C19 H19 0.9300 . ? C20 N2 1.340(9) . ? C20 H20 0.9300 . ? C21 O9 1.253(6) . ? C21 C26 1.421(8) . ? C21 C22 1.457(7) . ? C22 C23 1.372(8) . ? C22 S2 1.785(6) . ? C23 C24 1.412(8) . ? C23 H23 0.9300 . ? C24 C25 1.384(6) . ? C24 S1 1.756(5) . ? C25 C26 1.376(7) . ? C25 H25 0.9300 . ? C26 N3 1.453(6) . ? C27 N5 1.321(9) . ? C27 C28 1.366(8) . ? C27 H27 0.9300 . ? C28 C29 1.385(8) . ? C28 H28 0.9300 . ? C29 C30 1.389(9) . ? C29 C34 1.505(7) . ? C30 C31 1.385(9) . ? C30 H30 0.9300 . ? C31 N5 1.336(9) . ? C31 H31 0.9300 . ? C32 N4 1.349(10) . ? C32 C33 1.375(8) . ? C32 H32 0.9300 . ? C33 C34 1.362(9) . ? C33 H33 0.9300 . ? C34 C35 1.387(10) . ? C35 C36 1.365(8) . ? C35 H35 0.9300 . ? C36 N4 1.309(10) . ? C36 H36 0.9300 . ? C7 H77 0.9300 . ? N2 Ag1 2.137(5) 1_565 ? N3 O8 1.217(6) . ? N3 O7 1.234(6) . ? N5 Ag3 2.150(5) 1_565 ? N7 Ag2 2.155(4) 1_565 ? O1 S1 1.438(4) . ? O2 S1 1.452(5) . ? O3 S1 1.466(4) . ? O4 S2 1.470(3) . ? O5 S2 1.447(4) . ? O6 S2 1.448(4) . ? O1W H1A 0.88(4) . ? O1W H1B 0.83(4) . ? O2W H2A 0.90(5) . ? O2W H2B 0.96(5) . ? O3W H3A 0.90(4) . ? O3W H3B 0.86(4) . ? O4W H4A 0.92(4) . ? O4W H4B 0.98(4) . ? O5W H5B 0.96(4) . ? O5W H5A 0.81(4) . ? O6W H6A 0.81(4) . ? O6W H6B 0.82(5) . ? O7W H7A 0.82(5) . ? O7W H7B 0.93(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 N2 Ag1 N1 174.0(3) 1_545 . ? N6 Ag2 N7 178.5(4) . 1_545 ? N6 Ag2 Ag3 82.30(19) . . ? N7 Ag2 Ag3 96.8(2) 1_545 . ? N5 Ag3 N4 167.8(3) 1_545 . ? N5 Ag3 Ag2 88.63(15) 1_545 . ? N4 Ag3 Ag2 103.20(17) . . ? N7 C1 C2 122.5(6) . . ? N7 C1 H1 118.8 . . ? C2 C1 H1 118.8 . . ? C3 C2 C1 121.1(6) . . ? C3 C2 H2 119.5 . . ? C1 C2 H2 119.5 . . ? C2 C3 C4 115.9(5) . . ? C2 C3 C8 122.9(6) . . ? C4 C3 C8 121.2(6) . . ? C5 C4 C3 119.9(6) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? N7 C5 C4 122.6(7) . . ? N7 C5 H5 118.7 . . ? C4 C5 H5 118.7 . . ? N6 C6 C7 123.6(7) . . ? N6 C6 H6 118.2 . . ? C7 C6 H6 118.2 . . ? C9 C8 C7 116.6(5) . . ? C9 C8 C3 121.5(6) . . ? C7 C8 C3 121.9(6) . . ? C8 C9 C10 120.9(7) . . ? C8 C9 H9 119.5 . . ? C10 C9 H9 119.5 . . ? N6 C10 C9 121.2(7) . . ? N6 C10 H10 119.4 . . ? C9 C10 H10 119.4 . . ? N1 C11 C12 122.5(7) . . ? N1 C11 H11 118.7 . . ? C12 C11 H11 118.7 . . ? C11 C12 C13 120.0(6) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C14 C13 C12 117.0(5) . . ? C14 C13 C18 120.9(6) . . ? C12 C13 C18 122.1(6) . . ? C15 C14 C13 119.5(7) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? N1 C15 C14 123.2(7) . . ? N1 C15 H15 118.4 . . ? C14 C15 H15 118.4 . . ? N2 C16 C17 123.2(7) . . ? N2 C16 H16 118.4 . . ? C17 C16 H16 118.4 . . ? C18 C17 C16 119.7(7) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C17 C18 C19 117.9(5) . . ? C17 C18 C13 121.2(6) . . ? C19 C18 C13 120.8(7) . . ? C18 C19 C20 118.1(7) . . ? C18 C19 H19 121.0 . . ? C20 C19 H19 121.0 . . ? N2 C20 C19 124.1(7) . . ? N2 C20 H20 118.0 . . ? C19 C20 H20 118.0 . . ? O9 C21 C26 126.0(5) . . ? O9 C21 C22 121.2(5) . . ? C26 C21 C22 112.8(5) . . ? C23 C22 C21 122.4(5) . . ? C23 C22 S2 119.8(4) . . ? C21 C22 S2 117.7(4) . . ? C22 C23 C24 121.5(4) . . ? C22 C23 H23 119.2 . . ? C24 C23 H23 119.2 . . ? C25 C24 C23 117.9(5) . . ? C25 C24 S1 122.4(4) . . ? C23 C24 S1 119.7(4) . . ? C24 C25 C26 120.7(5) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 119.7 . . ? C25 C26 C21 124.7(5) . . ? C25 C26 N3 115.5(5) . . ? C21 C26 N3 119.8(5) . . ? N5 C27 C28 125.7(6) . . ? N5 C27 H27 117.2 . . ? C28 C27 H27 117.2 . . ? C27 C28 C29 119.5(6) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? C30 C29 C28 116.4(5) . . ? C30 C29 C34 120.6(6) . . ? C28 C29 C34 122.8(6) . . ? C29 C30 C31 119.1(7) . . ? C29 C30 H30 120.5 . . ? C31 C30 H30 120.5 . . ? N5 C31 C30 124.6(7) . . ? N5 C31 H31 117.7 . . ? C30 C31 H31 117.7 . . ? N4 C32 C33 120.8(7) . . ? N4 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C34 C33 C32 122.3(7) . . ? C34 C33 H33 118.9 . . ? C32 C33 H33 118.9 . . ? C33 C34 C35 115.8(5) . . ? C33 C34 C29 123.5(6) . . ? C35 C34 C29 120.7(6) . . ? C36 C35 C34 119.4(7) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? N4 C36 C35 124.7(8) . . ? N4 C36 H36 117.7 . . ? C35 C36 H36 117.7 . . ? C6 C7 C8 120.2(7) . . ? C6 C7 H77 119.9 . . ? C8 C7 H77 119.9 . . ? C11 N1 C15 117.7(5) . . ? C11 N1 Ag1 120.6(5) . . ? C15 N1 Ag1 121.7(5) . . ? C16 N2 C20 116.8(5) . . ? C16 N2 Ag1 121.2(5) . 1_565 ? C20 N2 Ag1 122.0(5) . 1_565 ? O8 N3 O7 122.6(5) . . ? O8 N3 C26 118.7(5) . . ? O7 N3 C26 118.6(5) . . ? C36 N4 C32 117.1(5) . . ? C36 N4 Ag3 122.7(5) . . ? C32 N4 Ag3 120.2(5) . . ? C27 N5 C31 114.7(5) . . ? C27 N5 Ag3 123.3(5) . 1_565 ? C31 N5 Ag3 121.9(5) . 1_565 ? C6 N6 C10 117.4(4) . . ? C6 N6 Ag2 123.0(5) . . ? C10 N6 Ag2 119.6(5) . . ? C1 N7 C5 118.0(4) . . ? C1 N7 Ag2 121.4(5) . 1_565 ? C5 N7 Ag2 120.6(5) . 1_565 ? O1 S1 O2 114.5(3) . . ? O1 S1 O3 111.6(3) . . ? O2 S1 O3 110.9(3) . . ? O1 S1 C24 107.1(3) . . ? O2 S1 C24 106.4(3) . . ? O3 S1 C24 105.7(2) . . ? O5 S2 O6 113.2(3) . . ? O5 S2 O4 112.1(3) . . ? O6 S2 O4 112.2(2) . . ? O5 S2 C22 106.9(2) . . ? O6 S2 C22 107.1(3) . . ? O4 S2 C22 104.9(2) . . ? H1A O1W H1B 98(6) . . ? H2A O2W H2B 86(5) . . ? H3A O3W H3B 99(6) . . ? H4A O4W H4B 89(5) . . ? H5B O5W H5A 121(7) . . ? H6A O6W H6B 113(7) . . ? H7A O7W H7B 93(6) . . ? 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 N6 Ag2 Ag3 N5 179.1(3) . . . 1_545 ? N7 Ag2 Ag3 N5 -2.1(2) 1_545 . . 1_545 ? N6 Ag2 Ag3 N4 2.2(2) . . . . ? N7 Ag2 Ag3 N4 -179.0(3) 1_545 . . . ? N7 C1 C2 C3 3.3(10) . . . . ? C1 C2 C3 C4 -3.3(10) . . . . ? C1 C2 C3 C8 177.8(5) . . . . ? C2 C3 C4 C5 2.8(10) . . . . ? C8 C3 C4 C5 -178.2(6) . . . . ? C3 C4 C5 N7 -2.3(11) . . . . ? C2 C3 C8 C9 161.6(8) . . . . ? C4 C3 C8 C9 -17.4(9) . . . . ? C2 C3 C8 C7 -15.9(9) . . . . ? C4 C3 C8 C7 165.1(8) . . . . ? C7 C8 C9 C10 -3.3(12) . . . . ? C3 C8 C9 C10 179.1(6) . . . . ? C8 C9 C10 N6 2.4(11) . . . . ? N1 C11 C12 C13 -1.8(10) . . . . ? C11 C12 C13 C14 0.5(10) . . . . ? C11 C12 C13 C18 179.1(6) . . . . ? C12 C13 C14 C15 0.2(10) . . . . ? C18 C13 C14 C15 -178.4(6) . . . . ? C13 C14 C15 N1 0.2(10) . . . . ? N2 C16 C17 C18 2.2(12) . . . . ? C16 C17 C18 C19 0.6(11) . . . . ? C16 C17 C18 C13 -179.3(6) . . . . ? C14 C13 C18 C17 -164.8(7) . . . . ? C12 C13 C18 C17 16.8(9) . . . . ? C14 C13 C18 C19 15.3(9) . . . . ? C12 C13 C18 C19 -163.1(7) . . . . ? C17 C18 C19 C20 -1.5(11) . . . . ? C13 C18 C19 C20 178.4(6) . . . . ? C18 C19 C20 N2 -0.3(11) . . . . ? O9 C21 C22 C23 -178.6(6) . . . . ? C26 C21 C22 C23 -1.6(8) . . . . ? O9 C21 C22 S2 4.9(7) . . . . ? C26 C21 C22 S2 -178.0(4) . . . . ? C21 C22 C23 C24 2.0(10) . . . . ? S2 C22 C23 C24 178.4(5) . . . . ? C22 C23 C24 C25 -0.3(9) . . . . ? C22 C23 C24 S1 178.2(5) . . . . ? C23 C24 C25 C26 -1.7(9) . . . . ? S1 C24 C25 C26 179.8(5) . . . . ? C24 C25 C26 C21 2.1(9) . . . . ? C24 C25 C26 N3 -177.5(5) . . . . ? O9 C21 C26 C25 176.5(6) . . . . ? C22 C21 C26 C25 -0.4(8) . . . . ? O9 C21 C26 N3 -4.0(9) . . . . ? C22 C21 C26 N3 179.1(5) . . . . ? N5 C27 C28 C29 0.5(10) . . . . ? C27 C28 C29 C30 -1.0(8) . . . . ? C27 C28 C29 C34 174.5(5) . . . . ? C28 C29 C30 C31 0.3(9) . . . . ? C34 C29 C30 C31 -175.3(6) . . . . ? C29 C30 C31 N5 1.0(11) . . . . ? N4 C32 C33 C34 0.9(12) . . . . ? C32 C33 C34 C35 -0.8(10) . . . . ? C32 C33 C34 C29 175.5(6) . . . . ? C30 C29 C34 C33 -14.6(9) . . . . ? C28 C29 C34 C33 170.0(6) . . . . ? C30 C29 C34 C35 161.5(6) . . . . ? C28 C29 C34 C35 -13.8(9) . . . . ? C33 C34 C35 C36 1.4(10) . . . . ? C29 C34 C35 C36 -175.0(7) . . . . ? C34 C35 C36 N4 -2.4(13) . . . . ? N6 C6 C7 C8 -1.3(12) . . . . ? C9 C8 C7 C6 2.7(12) . . . . ? C3 C8 C7 C6 -179.7(6) . . . . ? C12 C11 N1 C15 2.1(10) . . . . ? C12 C11 N1 Ag1 -177.3(5) . . . . ? C14 C15 N1 C11 -1.3(11) . . . . ? C14 C15 N1 Ag1 178.1(5) . . . . ? C17 C16 N2 C20 -3.9(12) . . . . ? C17 C16 N2 Ag1 176.9(5) . . . 1_565 ? C19 C20 N2 C16 2.9(12) . . . . ? C19 C20 N2 Ag1 -177.9(5) . . . 1_565 ? C25 C26 N3 O8 146.6(6) . . . . ? C21 C26 N3 O8 -33.0(8) . . . . ? C25 C26 N3 O7 -31.3(8) . . . . ? C21 C26 N3 O7 149.1(6) . . . . ? C35 C36 N4 C32 2.4(13) . . . . ? C35 C36 N4 Ag3 179.9(6) . . . . ? C33 C32 N4 C36 -1.7(12) . . . . ? C33 C32 N4 Ag3 -179.2(5) . . . . ? N5 Ag3 N4 C36 98.8(15) 1_545 . . . ? Ag2 Ag3 N4 C36 -95.9(7) . . . . ? N5 Ag3 N4 C32 -83.8(15) 1_545 . . . ? Ag2 Ag3 N4 C32 81.5(6) . . . . ? C28 C27 N5 C31 0.7(10) . . . . ? C28 C27 N5 Ag3 -176.4(5) . . . 1_565 ? C30 C31 N5 C27 -1.4(10) . . . . ? C30 C31 N5 Ag3 175.7(5) . . . 1_565 ? C7 C6 N6 C10 0.2(12) . . . . ? C7 C6 N6 Ag2 -178.3(5) . . . . ? C9 C10 N6 C6 -0.8(11) . . . . ? C9 C10 N6 Ag2 177.8(5) . . . . ? Ag3 Ag2 N6 C6 85.4(6) . . . . ? Ag3 Ag2 N6 C10 -93.0(6) . . . . ? C2 C1 N7 C5 -2.6(11) . . . . ? C2 C1 N7 Ag2 179.8(5) . . . 1_565 ? C4 C5 N7 C1 2.1(12) . . . . ? C4 C5 N7 Ag2 179.8(5) . . . 1_565 ? C25 C24 S1 O1 -125.4(5) . . . . ? C23 C24 S1 O1 56.2(6) . . . . ? C25 C24 S1 O2 111.7(5) . . . . ? C23 C24 S1 O2 -66.8(6) . . . . ? C25 C24 S1 O3 -6.3(6) . . . . ? C23 C24 S1 O3 175.3(5) . . . . ? C23 C22 S2 O5 125.7(5) . . . . ? C21 C22 S2 O5 -57.8(5) . . . . ? C23 C22 S2 O6 -112.8(5) . . . . ? C21 C22 S2 O6 63.8(5) . . . . ? C23 C22 S2 O4 6.6(6) . . . . ? C21 C22 S2 O4 -176.9(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1A O5 0.88(4) 2.15(6) 2.965(7) 155(9) 2 O1W H1B O3 0.83(4) 2.15(6) 2.900(8) 152(10) 1_645 O2W H2B O4 0.96(5) 2.17(5) 3.089(9) 158(9) 1_556 O2W H2A O3W 0.90(5) 1.92(6) 2.719(8) 148(9) 2 O3W H3A O1 0.90(4) 2.05(6) 2.823(7) 144(8) . O3W H3B O6W 0.86(4) 1.84(5) 2.664(8) 161(9) 2_465 O4W H4B O4 0.98(4) 1.77(5) 2.734(6) 170(10) . O4W H4A O5W 0.92(4) 2.00(7) 2.720(9) 134(9) . O5W H5B O1 0.96(4) 1.99(7) 2.834(8) 145(9) . O5W H5A O7 0.81(4) 2.29(8) 2.907(7) 134(10) 1_545 O6W H6A O9 0.81(4) 1.93(6) 2.688(6) 155(11) . O6W H6B O4W 0.82(5) 1.96(5) 2.737(8) 158(10) 1_565 O7W H7B O5 0.93(5) 2.35(11) 2.904(8) 118(9) 1_556 O7W H7A O2W 0.82(5) 2.17(9) 2.767(9) 129(10) . _diffrn_measured_fraction_theta_max 0.938 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.357 _refine_diff_density_min -0.485 _refine_diff_density_rms 0.066 #===end data_compound8 _database_code_depnum_ccdc_archive 'CCDC 699710' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H16 Ag N5 O9 S2, 2(C10 H14 Ag N4), H2 O ' _chemical_formula_sum 'C36 H46 Ag3 N13 O10 S2' _chemical_formula_weight 1208.59 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 'C c ' _symmetry_space_group_name_Hall 'C -2yc ' 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 15.597(3) _cell_length_b 14.069(5) _cell_length_c 23.370(8) _cell_angle_alpha 90.00 _cell_angle_beta 106.072(5) _cell_angle_gamma 90.00 _cell_volume 4928(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 10224 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour plate _exptl_crystal_size_max 0.314 _exptl_crystal_size_mid 0.155 _exptl_crystal_size_min 0.036 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.629 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2424 _exptl_absorpt_coefficient_mu 1.329 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.779 _exptl_absorpt_correction_T_max 0.948 _exptl_absorpt_process_details 'ABSCOR (Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.0 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22611 _diffrn_reflns_av_R_equivalents 0.1019 _diffrn_reflns_av_sigmaI/netI 0.1927 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 27.48 _reflns_number_total 10224 _reflns_number_gt 3487 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0825P)^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 0.44(5) _refine_ls_number_reflns 10224 _refine_ls_number_parameters 432 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.1990 _refine_ls_R_factor_gt 0.0626 _refine_ls_wR_factor_ref 0.1733 _refine_ls_wR_factor_gt 0.1388 _refine_ls_goodness_of_fit_ref 0.815 _refine_ls_restrained_S_all 0.820 _refine_ls_shift/su_max 0.037 _refine_ls_shift/su_mean 0.006 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 0.99134(17) 0.99940(15) 0.40109(11) 0.0664(3) Uani 1 1 d . . . Ag2 Ag 0.64445(7) 0.63568(10) 0.55929(5) 0.0687(6) Uani 1 1 d . . . Ag3 Ag 0.83874(7) 0.86450(11) 0.24379(5) 0.0669(6) Uani 1 1 d . . . C1 C 0.3906(6) 0.8141(5) 0.5580(4) 0.064(4) Uani 1 1 d G . . C2 C 0.3355(6) 0.8196(5) 0.5001(4) 0.050(3) Uiso 1 1 d G . . H2 H 0.3136 0.7643 0.4794 0.060 Uiso 1 1 calc R . . C3 C 0.3131(6) 0.9077(6) 0.4733(3) 0.060(4) Uiso 1 1 d G . . C4 C 0.3458(6) 0.9903(5) 0.5043(5) 0.068(4) Uani 1 1 d G . . H4 H 0.3308 1.0493 0.4863 0.081 Uiso 1 1 calc R . . C5 C 0.4010(6) 0.9848(5) 0.5622(5) 0.050(3) Uani 1 1 d GD . . C6 C 0.4234(7) 0.8967(6) 0.5891(4) 0.092(5) Uani 1 1 d G . . C7 C 0.6667(13) 0.8506(13) 0.5989(8) 0.063(6) Uani 1 1 d D . . H7 H 0.6220 0.8519 0.6182 0.076 Uiso 1 1 calc R . . C8 C 0.7583(11) 0.8139(13) 0.5416(7) 0.050(5) Uani 1 1 d D . . H8 H 0.7785 0.7834 0.5125 0.060 Uiso 1 1 calc R . . C9 C 0.7816(12) 0.8976(11) 0.5576(9) 0.073(7) Uani 1 1 d D . . H9 H 0.8275 0.9335 0.5503 0.088 Uiso 1 1 calc R . . C10 C 0.7101(12) 1.0244(11) 0.6079(7) 0.048(5) Uani 1 1 d . . . H10A H 0.6853 1.0228 0.6416 0.057 Uiso 1 1 calc R . . H10B H 0.7685 1.0537 0.6211 0.057 Uiso 1 1 calc R . . C11 C 0.6576(12) 1.0792(12) 0.5653(8) 0.043(5) Uiso 1 1 d . . . H11A H 0.5984 1.0515 0.5528 0.051 Uiso 1 1 calc R . . H11B H 0.6813 1.0801 0.5310 0.051 Uiso 1 1 calc R . . C12 C 0.6503(13) 1.1836(13) 0.5865(7) 0.049(5) Uani 1 1 d . . . H12A H 0.6157 1.1856 0.6151 0.059 Uiso 1 1 calc R . . H12B H 0.7092 1.2093 0.6051 0.059 Uiso 1 1 calc R . . C13 C 0.6068(13) 1.2378(12) 0.5343(8) 0.064(6) Uiso 1 1 d . . . H13A H 0.5530 1.2048 0.5126 0.077 Uiso 1 1 calc R . . H13B H 0.6459 1.2418 0.5085 0.077 Uiso 1 1 calc R . . C14 C 0.5354(10) 1.3683(10) 0.5859(7) 0.062(5) Uiso 1 1 d D . . H14 H 0.5011 1.3315 0.6043 0.075 Uiso 1 1 calc R . . C15 C 0.5482(11) 1.4642(10) 0.5911(7) 0.079(6) Uiso 1 1 d D . . H15 H 0.5234 1.5035 0.6144 0.095 Uiso 1 1 calc R . . C16 C 0.6316(12) 1.4211(11) 0.5383(7) 0.054(5) Uani 1 1 d D . . H16 H 0.6777 1.4199 0.5201 0.065 Uiso 1 1 calc R . . C17 C 0.8586(12) 1.0856(16) 0.2700(9) 0.076(7) Uiso 1 1 d D . . H17 H 0.8155 1.0866 0.2906 0.092 Uiso 1 1 calc R . . C18 C 0.9593(11) 1.0352(10) 0.2326(7) 0.065(5) Uiso 1 1 d D . . H18 H 0.9992 0.9973 0.2198 0.078 Uiso 1 1 calc R . . C19 C 0.9640(10) 1.1307(10) 0.2388(7) 0.063(5) Uiso 1 1 d D . . H19 H 1.0067 1.1711 0.2310 0.075 Uiso 1 1 calc R . . C20 C 0.8948(13) 1.2528(12) 0.2773(8) 0.070(6) Uiso 1 1 d . . . H20A H 0.9549 1.2781 0.2904 0.084 Uiso 1 1 calc R . . H20B H 0.8697 1.2542 0.3109 0.084 Uiso 1 1 calc R . . C21 C 0.8366(15) 1.3176(15) 0.2259(9) 0.061(6) Uiso 1 1 d . . . H21A H 0.8606 1.3136 0.1918 0.074 Uiso 1 1 calc R . . H21B H 0.7763 1.2927 0.2137 0.074 Uiso 1 1 calc R . . C22 C 0.8333(14) 1.4160(13) 0.2421(9) 0.054(5) Uani 1 1 d . . . H22A H 0.8940 1.4385 0.2581 0.065 Uiso 1 1 calc R . . H22B H 0.8044 1.4198 0.2738 0.065 Uiso 1 1 calc R . . C23 C 0.7810(16) 1.4895(15) 0.1881(10) 0.077(7) Uiso 1 1 d . . . H23A H 0.8165 1.4966 0.1602 0.093 Uiso 1 1 calc R . . H23B H 0.7243 1.4615 0.1668 0.093 Uiso 1 1 calc R . . C24 C 0.7051(13) 1.6001(18) 0.2408(9) 0.092(8) Uani 1 1 d . . . H24 H 0.6709 1.5562 0.2546 0.111 Uiso 1 1 calc R . . C25 C 0.7035(12) 1.6963(16) 0.2492(9) 0.068(6) Uani 1 1 d . . . H25 H 0.6616 1.7336 0.2605 0.082 Uiso 1 1 calc R . . C26 C 0.8065(12) 1.6582(11) 0.2134(7) 0.038(4) Uani 1 1 d . . . H26 H 0.8560 1.6647 0.1989 0.045 Uiso 1 1 calc R . . C27 C 1.0016(14) 1.2229(11) 0.4272(9) 0.075(7) Uani 1 1 d . . . H27 H 0.9504 1.2273 0.4401 0.090 Uiso 1 1 calc R . . C28 C 1.1101(11) 1.1665(10) 0.3914(8) 0.051(5) Uani 1 1 d . . . H28 H 1.1491 1.1269 0.3789 0.062 Uiso 1 1 calc R . . C29 C 1.1185(12) 1.2693(10) 0.3944(8) 0.047(5) Uani 1 1 d . . . H29 H 1.1569 1.3084 0.3810 0.057 Uiso 1 1 calc R . . C30 C 1.0372(9) 1.3857(9) 0.4447(6) 0.032(4) Uiso 1 1 d . . . H30A H 1.0919 1.4177 0.4657 0.039 Uiso 1 1 calc R . . H30B H 1.0010 1.3765 0.4720 0.039 Uiso 1 1 calc R . . C31 C 0.9835(10) 1.4477(10) 0.3880(7) 0.051(5) Uani 1 1 d . . . H31A H 1.0144 1.4460 0.3572 0.062 Uiso 1 1 calc R . . H31B H 0.9241 1.4220 0.3716 0.062 Uiso 1 1 calc R . . C32 C 0.9778(11) 1.5502(11) 0.4088(7) 0.040(4) Uiso 1 1 d . . . H32A H 0.9473 1.5511 0.4397 0.048 Uiso 1 1 calc R . . H32B H 1.0375 1.5751 0.4254 0.048 Uiso 1 1 calc R . . C33 C 0.9325(11) 1.6069(11) 0.3620(7) 0.052(5) Uiso 1 1 d . . . H33A H 0.8727 1.5815 0.3465 0.062 Uiso 1 1 calc R . . H33B H 0.9619 1.6019 0.3306 0.062 Uiso 1 1 calc R . . C34 C 0.8580(14) 1.7414(14) 0.3965(9) 0.061(6) Uiso 1 1 d . . . H34 H 0.8068 1.7066 0.3953 0.073 Uiso 1 1 calc R . . C35 C 0.8726(13) 1.8237(16) 0.4181(9) 0.073(6) Uiso 1 1 d D . . H35 H 0.8445 1.8539 0.4433 0.087 Uiso 1 1 calc R . . C36 C 0.9674(10) 1.7890(10) 0.3731(6) 0.031(4) Uiso 1 1 d D . . H36 H 1.0143 1.7928 0.3558 0.038 Uiso 1 1 calc R . . N1 N 0.7011(13) 0.7690(12) 0.5692(9) 0.084(6) Uiso 1 1 d D . . N2 N 0.7214(10) 0.9226(11) 0.5889(6) 0.045(4) Uiso 1 1 d D . . N3 N 0.5825(8) 1.3369(8) 0.5487(5) 0.034(3) Uiso 1 1 d D . . N4 N 0.6030(9) 1.4953(9) 0.5572(7) 0.059(5) Uani 1 1 d D . . N5 N 0.8911(13) 1.0058(12) 0.2473(7) 0.080(6) Uani 1 1 d . . . N6 N 0.8981(13) 1.1535(12) 0.2575(9) 0.087(6) Uani 1 1 d . . . N7 N 0.9405(11) 1.8597(8) 0.3958(7) 0.047(5) Uani 1 1 d . . . N8 N 0.9249(9) 1.7093(9) 0.3753(5) 0.035(3) Uiso 1 1 d D . . N9 N 1.0574(11) 1.2927(10) 0.4211(6) 0.049(4) Uiso 1 1 d . . . N10 N 1.0426(13) 1.1360(11) 0.4080(8) 0.062(5) Uiso 1 1 d . . . N11 N 0.7659(12) 1.5774(13) 0.2082(7) 0.066(5) Uani 1 1 d . . . N12 N 0.7827(10) 1.7231(8) 0.2361(6) 0.037(4) Uani 1 1 d . . . N13 N 0.4328(7) 1.0758(7) 0.5951(7) 0.080(4) Uani 1 1 d . . . O1 O 0.4923(16) 0.8893(5) 0.6530(9) 0.105(3) Uani 1 1 d . . . O2 O 0.4148(9) 1.1435(7) 0.5593(7) 0.125(5) Uani 1 1 d D . . O3 O 0.5025(14) 1.0767(8) 0.6533(9) 0.125(4) Uiso 1 1 d . . . O4 O 0.2761(10) 0.8321(8) 0.3683(5) 0.111(4) Uani 1 1 d . . . O5 O 0.1530(9) 0.9076(9) 0.4004(5) 0.109(4) Uiso 1 1 d . . . O6 O 0.2598(8) 1.0086(7) 0.3773(5) 0.093(4) Uani 1 1 d . . . O7 O 0.5102(8) 0.6922(7) 0.5959(6) 0.101(4) Uani 1 1 d . . . O8 O 0.3952(9) 0.6980(7) 0.6478(6) 0.114(5) Uani 1 1 d . . . O10 O 0.3723(8) 0.6371(6) 0.5464(6) 0.096(4) Uani 1 1 d . . . S1 S 0.4170(3) 0.7009(2) 0.5894(2) 0.0742(12) Uani 1 1 d . . . S2 S 0.2431(10) 0.9241(10) 0.3989(6) 0.229(5) Uiso 1 1 d . . . O1W O 0.2391(5) 0.5864(5) 0.4029(3) 0.0137(16) Uiso 1 1 d D . . H1A H 0.285(4) 0.561(5) 0.430(2) 0.021 Uiso 1 1 d D . . H1B H 0.220(5) 0.631(4) 0.422(3) 0.021 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0834(7) 0.0299(4) 0.0848(6) -0.0001(4) 0.0213(5) -0.0103(4) Ag2 0.0933(16) 0.0359(9) 0.0779(14) 0.0076(9) 0.0253(12) -0.0014(10) Ag3 0.0761(13) 0.0496(11) 0.0720(13) 0.0118(10) 0.0157(11) 0.0016(11) C1 0.057(10) 0.061(9) 0.078(10) -0.006(8) 0.029(9) -0.025(7) C4 0.046(9) 0.053(9) 0.122(14) 0.036(9) 0.055(10) 0.010(7) C5 0.049(9) 0.019(6) 0.077(10) 0.012(6) 0.010(8) 0.008(5) C6 0.085(14) 0.111(15) 0.086(13) -0.024(11) 0.036(12) 0.000(11) C7 0.052(12) 0.080(14) 0.051(11) -0.016(9) 0.002(10) 0.024(10) C8 0.054(12) 0.052(10) 0.050(9) -0.012(8) 0.026(9) 0.022(8) C9 0.074(14) 0.017(8) 0.153(19) 0.023(10) 0.072(14) 0.001(8) C10 0.068(11) 0.030(7) 0.045(9) -0.014(6) 0.015(8) 0.008(6) C12 0.070(11) 0.040(8) 0.033(8) -0.015(6) 0.006(7) -0.012(7) C16 0.077(12) 0.034(8) 0.058(10) -0.021(7) 0.030(9) -0.013(7) C22 0.053(10) 0.052(9) 0.045(9) -0.013(7) -0.006(7) 0.014(7) C24 0.050(15) 0.102(19) 0.108(18) -0.064(15) -0.007(13) -0.016(13) C25 0.037(11) 0.061(12) 0.100(14) 0.023(10) 0.006(10) 0.002(9) C26 0.055(11) 0.031(8) 0.044(9) 0.005(7) 0.041(9) 0.001(7) C27 0.097(15) 0.020(7) 0.117(15) 0.002(8) 0.045(12) 0.007(8) C28 0.051(10) 0.016(6) 0.096(12) -0.004(6) 0.036(9) 0.005(5) C29 0.061(10) 0.023(6) 0.065(11) 0.018(7) 0.029(8) -0.005(6) C31 0.032(10) 0.021(6) 0.078(11) -0.015(6) -0.023(8) 0.003(6) N4 0.037(8) 0.021(7) 0.112(12) 0.014(8) 0.007(8) 0.009(6) N5 0.123(16) 0.085(13) 0.063(10) 0.019(9) 0.077(11) -0.007(11) N6 0.084(11) 0.052(9) 0.144(14) 0.010(8) 0.061(10) 0.003(7) N7 0.051(8) 0.013(5) 0.075(9) -0.001(5) 0.016(6) -0.001(5) N11 0.071(10) 0.073(10) 0.052(8) -0.008(7) 0.014(7) 0.021(7) N12 0.057(8) 0.021(5) 0.041(6) 0.006(4) 0.026(6) 0.007(5) N13 0.042(8) 0.028(6) 0.178(14) 0.005(8) 0.042(9) -0.008(5) O1 0.163(10) 0.071(5) 0.111(8) -0.011(13) 0.086(8) -0.030(15) O2 0.111(10) 0.044(7) 0.205(15) 0.008(8) 0.019(10) 0.003(6) O4 0.178(13) 0.083(8) 0.084(8) -0.018(6) 0.059(8) 0.041(8) O6 0.118(10) 0.054(6) 0.115(9) 0.039(6) 0.047(7) 0.019(6) O7 0.069(8) 0.052(6) 0.177(12) 0.013(7) 0.028(8) 0.000(6) O8 0.156(12) 0.063(7) 0.176(12) 0.047(7) 0.131(11) 0.024(7) O10 0.093(8) 0.036(5) 0.164(11) -0.015(6) 0.043(8) 0.013(5) S1 0.075(3) 0.0316(18) 0.132(4) 0.014(2) 0.056(3) 0.0077(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N10 2.070(17) . ? Ag1 N7 2.109(12) 1_545 ? Ag2 N1 2.059(18) . ? Ag2 N4 2.074(13) 1_545 ? Ag2 O7 2.595(11) . ? Ag3 N5 2.143(17) . ? Ag3 N12 2.160(12) 1_545 ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C1 S1 1.754(7) . ? C2 C3 1.3900 . ? C2 H2 0.9300 . ? C3 C4 1.3900 . ? C3 S2 1.793(15) . ? C4 C5 1.3900 . ? C4 H4 0.9300 . ? C5 C6 1.3900 . ? C5 N13 1.506(13) . ? C6 O1 1.58(2) . ? C7 N2 1.385(16) . ? C7 N1 1.514(15) . ? C7 H7 0.9300 . ? C8 C9 1.26(2) . ? C8 N1 1.389(15) . ? C8 H8 0.9300 . ? C9 N2 1.387(14) . ? C9 H9 0.9300 . ? C10 N2 1.524(18) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.56(2) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.44(2) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 N3 1.508(19) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 N3 1.357(13) . ? C14 C15 1.364(14) . ? C14 H14 0.9300 . ? C15 N4 1.389(14) . ? C15 H15 0.9300 . ? C16 N4 1.262(18) . ? C16 N3 1.468(14) . ? C16 H16 0.9300 . ? C17 N6 1.22(2) . ? C17 N5 1.40(2) . ? C17 H17 0.9300 . ? C18 N5 1.274(19) . ? C18 C19 1.352(18) . ? C18 H18 0.9300 . ? C19 N6 1.264(18) . ? C19 H19 0.9300 . ? C20 N6 1.48(2) . ? C20 C21 1.58(2) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.44(3) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.66(3) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 N11 1.37(2) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.37(3) . ? C24 N11 1.41(2) . ? C24 H24 0.9300 . ? C25 N12 1.405(19) . ? C25 H25 0.9300 . ? C26 N12 1.167(16) . ? C26 N11 1.29(2) . ? C26 H26 0.9300 . ? C27 N9 1.346(19) . ? C27 N10 1.51(2) . ? C27 H27 0.9300 . ? C28 N10 1.29(2) . ? C28 C29 1.45(2) . ? C28 H28 0.9300 . ? C29 N9 1.316(19) . ? C29 H29 0.9300 . ? C30 N9 1.486(18) . ? C30 C31 1.614(19) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.532(11) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 N8 1.486(19) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.26(3) . ? C34 N8 1.35(2) . ? C34 H34 0.9300 . ? C35 N7 1.40(2) . ? C35 H35 0.9300 . ? C36 N7 1.252(17) . ? C36 N8 1.311(14) . ? C36 H36 0.9300 . ? N4 Ag2 2.074(13) 1_565 ? N7 Ag1 2.109(12) 1_565 ? N12 Ag3 2.160(12) 1_565 ? N13 O2 1.248(15) . ? N13 O3 1.49(3) . ? O4 S2 1.631(15) . ? O5 S2 1.434(16) . ? O6 S2 1.344(14) . ? O7 S1 1.425(11) . ? O8 S1 1.496(11) . ? O10 S1 1.383(11) . ? O1W H1A 0.89(2) . ? O1W H1B 0.87(2) . ? 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 N10 Ag1 N7 178.9(10) . 1_545 ? N1 Ag2 N4 172.4(8) . 1_545 ? N1 Ag2 O7 92.5(6) . . ? N4 Ag2 O7 91.4(5) 1_545 . ? N5 Ag3 N12 177.4(6) . 1_545 ? C2 C1 C6 120.0 . . ? C2 C1 S1 117.9(6) . . ? C6 C1 S1 122.1(6) . . ? C1 C2 C3 120.0 . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 S2 115.8(7) . . ? C2 C3 S2 124.2(7) . . ? C3 C4 C5 120.0 . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 N13 121.4(8) . . ? C4 C5 N13 118.5(8) . . ? C5 C6 C1 120.0 . . ? C5 C6 O1 120.3(7) . . ? C1 C6 O1 119.5(7) . . ? N2 C7 N1 99.5(14) . . ? N2 C7 H7 130.3 . . ? N1 C7 H7 130.3 . . ? C9 C8 N1 117.2(15) . . ? C9 C8 H8 121.4 . . ? N1 C8 H8 121.4 . . ? C8 C9 N2 102.3(14) . . ? C8 C9 H9 128.9 . . ? N2 C9 H9 128.9 . . ? C11 C10 N2 114.8(14) . . ? C11 C10 H10A 108.6 . . ? N2 C10 H10A 108.6 . . ? C11 C10 H10B 108.6 . . ? N2 C10 H10B 108.6 . . ? H10A C10 H10B 107.6 . . ? C10 C11 C12 112.7(15) . . ? C10 C11 H11A 109.0 . . ? C12 C11 H11A 109.0 . . ? C10 C11 H11B 109.0 . . ? C12 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? C13 C12 C11 106.7(13) . . ? C13 C12 H12A 110.4 . . ? C11 C12 H12A 110.4 . . ? C13 C12 H12B 110.4 . . ? C11 C12 H12B 110.4 . . ? H12A C12 H12B 108.6 . . ? C12 C13 N3 112.9(13) . . ? C12 C13 H13A 109.0 . . ? N3 C13 H13A 109.0 . . ? C12 C13 H13B 109.0 . . ? N3 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? N3 C14 C15 106.7(11) . . ? N3 C14 H14 126.6 . . ? C15 C14 H14 126.6 . . ? N4 C15 C14 111.0(11) . . ? N4 C15 H15 124.5 . . ? C14 C15 H15 124.5 . . ? N4 C16 N3 111.0(11) . . ? N4 C16 H16 124.5 . . ? N3 C16 H16 124.5 . . ? N6 C17 N5 106.2(14) . . ? N6 C17 H17 126.9 . . ? N5 C17 H17 126.9 . . ? N5 C18 C19 108.6(13) . . ? N5 C18 H18 125.7 . . ? C19 C18 H18 125.7 . . ? N6 C19 C18 105.3(13) . . ? N6 C19 H19 127.3 . . ? C18 C19 H19 127.3 . . ? N6 C20 C21 111.7(16) . . ? N6 C20 H20A 109.3 . . ? C21 C20 H20A 109.3 . . ? N6 C20 H20B 109.3 . . ? C21 C20 H20B 109.3 . . ? H20A C20 H20B 107.9 . . ? C22 C21 C20 114.2(16) . . ? C22 C21 H21A 108.7 . . ? C20 C21 H21A 108.7 . . ? C22 C21 H21B 108.7 . . ? C20 C21 H21B 108.7 . . ? H21A C21 H21B 107.6 . . ? C21 C22 C23 116.4(16) . . ? C21 C22 H22A 108.2 . . ? C23 C22 H22A 108.2 . . ? C21 C22 H22B 108.2 . . ? C23 C22 H22B 108.2 . . ? H22A C22 H22B 107.3 . . ? N11 C23 C22 113.4(17) . . ? N11 C23 H23A 108.9 . . ? C22 C23 H23A 108.9 . . ? N11 C23 H23B 108.9 . . ? C22 C23 H23B 108.9 . . ? H23A C23 H23B 107.7 . . ? C25 C24 N11 110(2) . . ? C25 C24 H24 124.9 . . ? N11 C24 H24 124.9 . . ? C24 C25 N12 100.5(17) . . ? C24 C25 H25 129.8 . . ? N12 C25 H25 129.8 . . ? N12 C26 N11 121.6(16) . . ? N12 C26 H26 119.2 . . ? N11 C26 H26 119.2 . . ? N9 C27 N10 102.8(16) . . ? N9 C27 H27 128.6 . . ? N10 C27 H27 128.6 . . ? N10 C28 C29 112.7(14) . . ? N10 C28 H28 123.6 . . ? C29 C28 H28 123.6 . . ? N9 C29 C28 101.9(14) . . ? N9 C29 H29 129.1 . . ? C28 C29 H29 129.1 . . ? N9 C30 C31 106.6(11) . . ? N9 C30 H30A 110.4 . . ? C31 C30 H30A 110.4 . . ? N9 C30 H30B 110.4 . . ? C31 C30 H30B 110.4 . . ? H30A C30 H30B 108.6 . . ? C32 C31 C30 108.1(10) . . ? C32 C31 H31A 110.1 . . ? C30 C31 H31A 110.1 . . ? C32 C31 H31B 110.1 . . ? C30 C31 H31B 110.1 . . ? H31A C31 H31B 108.4 . . ? C33 C32 C31 110.8(11) . . ? C33 C32 H32A 109.5 . . ? C31 C32 H32A 109.5 . . ? C33 C32 H32B 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 108.1 . . ? C32 C33 N8 116.6(13) . . ? C32 C33 H33A 108.1 . . ? N8 C33 H33A 108.1 . . ? C32 C33 H33B 108.1 . . ? N8 C33 H33B 108.1 . . ? H33A C33 H33B 107.3 . . ? C35 C34 N8 112.5(19) . . ? C35 C34 H34 123.8 . . ? N8 C34 H34 123.8 . . ? C34 C35 N7 104.8(17) . . ? C34 C35 H35 127.6 . . ? N7 C35 H35 127.6 . . ? N7 C36 N8 115.5(14) . . ? N7 C36 H36 122.2 . . ? N8 C36 H36 122.2 . . ? C8 N1 C7 102.8(14) . . ? C8 N1 Ag2 132.3(13) . . ? C7 N1 Ag2 123.1(13) . . ? C9 N2 C7 116.2(14) . . ? C9 N2 C10 122.8(15) . . ? C7 N2 C10 120.9(14) . . ? C14 N3 C16 104.1(10) . . ? C14 N3 C13 131.2(13) . . ? C16 N3 C13 122.3(12) . . ? C16 N4 C15 105.8(11) . . ? C16 N4 Ag2 131.1(11) . 1_565 ? C15 N4 Ag2 121.6(11) . 1_565 ? C18 N5 C17 105.1(15) . . ? C18 N5 Ag3 129.0(13) . . ? C17 N5 Ag3 125.9(12) . . ? C17 N6 C19 113.5(16) . . ? C17 N6 C20 127.1(18) . . ? C19 N6 C20 116.8(17) . . ? C36 N7 C35 104.3(13) . . ? C36 N7 Ag1 126.9(12) . 1_565 ? C35 N7 Ag1 128.8(12) . 1_565 ? C36 N8 C34 100.3(15) . . ? C36 N8 C33 138.7(14) . . ? C34 N8 C33 121.0(14) . . ? C29 N9 C27 116.2(15) . . ? C29 N9 C30 130.7(14) . . ? C27 N9 C30 113.1(14) . . ? C28 N10 C27 105.5(14) . . ? C28 N10 Ag1 127.9(12) . . ? C27 N10 Ag1 126.2(13) . . ? C26 N11 C23 134.6(19) . . ? C26 N11 C24 97.8(17) . . ? C23 N11 C24 127(2) . . ? C26 N12 C25 107.4(15) . . ? C26 N12 Ag3 126.0(11) . 1_565 ? C25 N12 Ag3 126.1(12) . 1_565 ? O2 N13 C5 109.0(13) . . ? O2 N13 O3 125.3(11) . . ? C5 N13 O3 121.9(10) . . ? S1 O7 Ag2 152.1(8) . . ? O10 S1 O7 108.4(7) . . ? O10 S1 O8 116.7(8) . . ? O7 S1 O8 112.5(8) . . ? O10 S1 C1 105.9(6) . . ? O7 S1 C1 103.7(5) . . ? O8 S1 C1 108.6(5) . . ? O6 S2 O5 116.5(13) . . ? O6 S2 O4 114.8(11) . . ? O5 S2 O4 108.2(12) . . ? O6 S2 C3 110.4(11) . . ? O5 S2 C3 107.1(10) . . ? O4 S2 C3 98.2(9) . . ? H1A O1W H1B 105(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 C6 C1 C2 C3 0.0 . . . . ? S1 C1 C2 C3 -179.7(7) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C1 C2 C3 S2 179.8(9) . . . . ? C2 C3 C4 C5 0.0 . . . . ? S2 C3 C4 C5 -179.8(8) . . . . ? C3 C4 C5 C6 0.0 . . . . ? C3 C4 C5 N13 -178.1(8) . . . . ? C4 C5 C6 C1 0.0 . . . . ? N13 C5 C6 C1 178.0(8) . . . . ? C4 C5 C6 O1 175.0(12) . . . . ? N13 C5 C6 O1 -6.9(12) . . . . ? C2 C1 C6 C5 0.0 . . . . ? S1 C1 C6 C5 179.6(7) . . . . ? C2 C1 C6 O1 -175.1(12) . . . . ? S1 C1 C6 O1 4.6(10) . . . . ? N1 C8 C9 N2 -14(2) . . . . ? N2 C10 C11 C12 -178.4(14) . . . . ? C10 C11 C12 C13 169.6(17) . . . . ? C11 C12 C13 N3 171.4(14) . . . . ? N3 C14 C15 N4 0(2) . . . . ? N5 C18 C19 N6 0(2) . . . . ? N6 C20 C21 C22 -178.1(18) . . . . ? C20 C21 C22 C23 174.5(17) . . . . ? C21 C22 C23 N11 169(2) . . . . ? N11 C24 C25 N12 -17(2) . . . . ? N10 C28 C29 N9 8(2) . . . . ? N9 C30 C31 C32 -168.9(11) . . . . ? C30 C31 C32 C33 180.0(17) . . . . ? C31 C32 C33 N8 -177.8(12) . . . . ? N8 C34 C35 N7 17(2) . . . . ? C9 C8 N1 C7 15(2) . . . . ? C9 C8 N1 Ag2 179.9(17) . . . . ? N2 C7 N1 C8 -8(2) . . . . ? N2 C7 N1 Ag2 -174.9(13) . . . . ? O7 Ag2 N1 C8 -154(2) . . . . ? O7 Ag2 N1 C7 8.4(17) . . . . ? C8 C9 N2 C7 8(2) . . . . ? C8 C9 N2 C10 -168.2(16) . . . . ? N1 C7 N2 C9 1(2) . . . . ? N1 C7 N2 C10 176.6(14) . . . . ? C11 C10 N2 C9 82(2) . . . . ? C11 C10 N2 C7 -94(2) . . . . ? C15 C14 N3 C16 6.2(18) . . . . ? C15 C14 N3 C13 168.3(16) . . . . ? N4 C16 N3 C14 -12(2) . . . . ? N4 C16 N3 C13 -175.8(15) . . . . ? C12 C13 N3 C14 -53(2) . . . . ? C12 C13 N3 C16 106.1(18) . . . . ? N3 C16 N4 C15 12(2) . . . . ? N3 C16 N4 Ag2 177.7(11) . . . 1_565 ? C14 C15 N4 C16 -8(2) . . . . ? C14 C15 N4 Ag2 -175.4(12) . . . 1_565 ? C19 C18 N5 C17 -7(2) . . . . ? C19 C18 N5 Ag3 176.3(13) . . . . ? N6 C17 N5 C18 11(2) . . . . ? N6 C17 N5 Ag3 -171.7(16) . . . . ? N5 C17 N6 C19 -12(3) . . . . ? N5 C17 N6 C20 -173(2) . . . . ? C18 C19 N6 C17 8(3) . . . . ? C18 C19 N6 C20 170.6(17) . . . . ? C21 C20 N6 C17 -105(3) . . . . ? C21 C20 N6 C19 95(2) . . . . ? N8 C36 N7 C35 2(2) . . . . ? N8 C36 N7 Ag1 179.9(11) . . . 1_565 ? C34 C35 N7 C36 -11(2) . . . . ? C34 C35 N7 Ag1 170.8(15) . . . 1_565 ? N7 C36 N8 C34 7.4(19) . . . . ? N7 C36 N8 C33 -172.4(17) . . . . ? C35 C34 N8 C36 -15(2) . . . . ? C35 C34 N8 C33 164.6(16) . . . . ? C32 C33 N8 C36 94(2) . . . . ? C32 C33 N8 C34 -86(2) . . . . ? C28 C29 N9 C27 -10(2) . . . . ? C28 C29 N9 C30 171.8(16) . . . . ? N10 C27 N9 C29 9(2) . . . . ? N10 C27 N9 C30 -172.9(14) . . . . ? C31 C30 N9 C29 77(2) . . . . ? C31 C30 N9 C27 -100.9(16) . . . . ? C29 C28 N10 C27 -3(2) . . . . ? C29 C28 N10 Ag1 170.8(14) . . . . ? N9 C27 N10 C28 -3(2) . . . . ? N9 C27 N10 Ag1 -176.8(13) . . . . ? N12 C26 N11 C23 -175(2) . . . . ? N12 C26 N11 C24 -5(2) . . . . ? C22 C23 N11 C26 96(3) . . . . ? C22 C23 N11 C24 -71(3) . . . . ? C25 C24 N11 C26 14(2) . . . . ? C25 C24 N11 C23 -175.4(19) . . . . ? N11 C26 N12 C25 -5(2) . . . . ? N11 C26 N12 Ag3 -176.4(13) . . . 1_565 ? C24 C25 N12 C26 13(2) . . . . ? C24 C25 N12 Ag3 -175.6(13) . . . 1_565 ? C6 C5 N13 O2 170.7(9) . . . . ? C4 C5 N13 O2 -11.3(13) . . . . ? C6 C5 N13 O3 11.5(15) . . . . ? C4 C5 N13 O3 -170.4(12) . . . . ? N1 Ag2 O7 S1 128.0(14) . . . . ? N4 Ag2 O7 S1 -58.5(14) 1_545 . . . ? Ag2 O7 S1 O10 16.1(15) . . . . ? Ag2 O7 S1 O8 146.7(12) . . . . ? Ag2 O7 S1 C1 -96.1(13) . . . . ? C2 C1 S1 O10 -1.0(8) . . . . ? C6 C1 S1 O10 179.3(6) . . . . ? C2 C1 S1 O7 113.0(8) . . . . ? C6 C1 S1 O7 -66.6(8) . . . . ? C2 C1 S1 O8 -127.1(8) . . . . ? C6 C1 S1 O8 53.3(8) . . . . ? C4 C3 S2 O6 23.2(13) . . . . ? C2 C3 S2 O6 -156.6(9) . . . . ? C4 C3 S2 O5 -104.5(10) . . . . ? C2 C3 S2 O5 75.7(11) . . . . ? C4 C3 S2 O4 143.5(8) . . . . ? C2 C3 S2 O4 -36.3(11) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.114 _refine_diff_density_min -0.585 _refine_diff_density_rms 0.131 #===end data_compound9 _database_code_depnum_ccdc_archive 'CCDC 699711' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety 'C18 H31 Ag3 N9 O12 S2, H2 O' _chemical_formula_sum 'C18 H33 Ag3 N9 O13 S2' _chemical_formula_weight 971.26 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 Orthorhombic _symmetry_space_group_name_H-M 'C m c 21 ' _symmetry_space_group_name_Hall 'C 2c -2 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, 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' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 20.916(5) _cell_length_b 12.296(5) _cell_length_c 11.204(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2881.5(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3130 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.405 _exptl_crystal_size_mid 0.287 _exptl_crystal_size_min 0.235 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.239 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1924 _exptl_absorpt_coefficient_mu 2.245 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.476 _exptl_absorpt_correction_T_max 0.604 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 13759 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_sigmaI/netI 0.0248 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 27.48 _reflns_number_total 3130 _reflns_number_gt 2830 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0629P)^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(4) _refine_ls_number_reflns 3130 _refine_ls_number_parameters 246 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0357 _refine_ls_R_factor_gt 0.0289 _refine_ls_wR_factor_ref 0.0921 _refine_ls_wR_factor_gt 0.0741 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_restrained_S_all 1.113 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.223535(19) 0.63250(3) 0.75593(5) 0.02827(12) Uani 1 1 d . . . Ag2 Ag 0.0000 0.33056(6) 0.63046(7) 0.03973(19) Uani 1 2 d S . . C1 C 0.5000 0.4810(8) 0.3736(11) 0.065(4) Uani 1 2 d S . . H1 H 0.5000 0.5541 0.3523 0.078 Uiso 1 2 calc SR . . C2 C 0.4438(4) 0.4251(6) 0.3898(7) 0.054(2) Uani 1 1 d . . . C3 C 0.4413(3) 0.3162(6) 0.4189(6) 0.0393(16) Uani 1 1 d . . . C4 C 0.5000 0.2622(6) 0.4317(7) 0.0220(15) Uani 1 2 d S . . C5 C 0.1446(2) 0.2542(4) 0.6672(5) 0.0205(10) Uani 1 1 d . . . H5A H 0.1325 0.1862 0.6295 0.025 Uiso 1 1 calc R . . H5B H 0.1336 0.2495 0.7511 0.025 Uiso 1 1 calc R . . C6 C 0.2310(2) 0.2771(4) 0.5262(5) 0.0219(10) Uani 1 1 d . . . H6A H 0.2192 0.2096 0.4871 0.026 Uiso 1 1 calc R . . H6B H 0.2767 0.2871 0.5169 0.026 Uiso 1 1 calc R . . C7 C 0.1263(3) 0.3516(4) 0.4830(5) 0.0212(10) Uani 1 1 d . . . H7A H 0.1032 0.4109 0.4456 0.025 Uiso 1 1 calc R . . H7B H 0.1141 0.2846 0.4435 0.025 Uiso 1 1 calc R . . C8 C 0.2139(2) 0.4717(4) 0.5287(5) 0.0216(10) Uani 1 1 d . . . H8A H 0.1909 0.5316 0.4923 0.026 Uiso 1 1 calc R . . H8B H 0.2593 0.4850 0.5188 0.026 Uiso 1 1 calc R . . C9 C 0.2335(2) 0.3746(4) 0.7125(6) 0.0221(10) Uani 1 1 d . . . H9A H 0.2241 0.3710 0.7972 0.027 Uiso 1 1 calc R . . H9B H 0.2791 0.3860 0.7032 0.027 Uiso 1 1 calc R . . C10 C 0.1277(2) 0.4476(4) 0.6705(5) 0.0217(10) Uani 1 1 d . . . H10A H 0.1164 0.4442 0.7543 0.026 Uiso 1 1 calc R . . H10B H 0.1047 0.5080 0.6350 0.026 Uiso 1 1 calc R . . N N 0.38313(13) 0.5104(3) 0.3430(3) 0.0542(9) Uani 0.50 1 d P . . N1 N 0.10847(19) 0.3454(4) 0.6113(5) 0.0217(9) Uani 1 1 d . . . N2 N 0.21510(18) 0.2700(4) 0.6549(4) 0.0199(9) Uani 1 1 d . . . N3 N 0.1966(2) 0.3695(3) 0.4680(4) 0.0205(9) Uani 1 1 d . . . N4 N 0.1984(2) 0.4668(3) 0.6587(4) 0.0189(8) Uani 1 1 d . . . O1N O 0.3745(3) 0.5824(7) 0.4226(9) 0.100(3) Uani 1 1 d . . . O1S O 0.3924(5) 0.5386(12) 0.1986(17) 0.098(6) Uani 0.50 1 d P . . O2S O 0.3287(2) 0.4301(4) 0.3590(6) 0.0552(15) Uani 1 1 d . . . O4 O 0.3897(4) 0.2444(8) 0.4549(8) 0.0330(19) Uani 0.50 1 d P . . O5 O 0.5000 0.0681(5) 0.3426(6) 0.0445(17) Uani 1 2 d S . . O6 O 0.5000 0.0824(7) 0.5606(7) 0.073(3) Uani 1 2 d S . . O7 O 0.4145(4) 0.1131(6) 0.4554(8) 0.0325(19) Uani 0.50 1 d P . . S S 0.38313(13) 0.5104(3) 0.3430(3) 0.0542(9) Uani 0.50 1 d P . . S1 S 0.48269(12) 0.1207(2) 0.4500(2) 0.0238(6) Uani 0.50 1 d P . . O1W O 0.0000 0.1206(8) 0.6036(11) 0.086(3) Uani 1 2 d SD . . O2W O 0.1179(3) 0.7252(5) 0.6919(5) 0.0469(13) Uani 1 1 d D . . O3W O 0.0000 0.6690(7) 0.8200(9) 0.060(2) Uani 1 2 d SD . . H2A H 0.072(2) 0.728(8) 0.678(6) 0.089 Uiso 1 1 d D . . H2B H 0.126(4) 0.725(9) 0.611(5) 0.089 Uiso 1 1 d D . . H1A H -0.028(4) 0.077(7) 0.653(8) 0.089 Uiso 1 1 d D . . H3A H 0.0000 0.735(4) 0.813(8) 0.089 Uiso 1 2 d SD . . H3B H 0.0000 0.626(5) 0.762(7) 0.09(5) Uiso 1 2 d SD . . 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 0.0358(2) 0.02561(18) 0.02336(18) -0.0016(2) -0.0008(2) -0.00714(16) Ag2 0.0151(2) 0.0517(4) 0.0523(4) -0.0072(4) 0.000 0.000 C1 0.139(12) 0.020(5) 0.034(5) -0.004(4) 0.000 0.000 C2 0.068(5) 0.041(4) 0.053(5) -0.025(4) -0.026(4) 0.040(4) C3 0.028(3) 0.057(4) 0.033(4) -0.022(3) -0.010(3) 0.015(3) C4 0.022(3) 0.016(3) 0.027(4) -0.001(3) 0.000 0.000 C5 0.021(2) 0.017(3) 0.024(3) 0.0036(18) 0.001(2) -0.0001(18) C6 0.023(2) 0.021(3) 0.021(3) -0.0009(19) 0.006(2) 0.0024(19) C7 0.026(2) 0.021(3) 0.016(2) 0.0000(19) -0.005(2) 0.0014(19) C8 0.026(3) 0.020(3) 0.020(3) 0.0004(18) 0.006(2) -0.0043(19) C9 0.021(2) 0.024(3) 0.020(2) 0.0004(19) -0.002(2) -0.0010(19) C10 0.020(2) 0.024(3) 0.021(2) -0.004(2) 0.002(2) 0.0000(19) N 0.0310(12) 0.0511(18) 0.080(3) -0.0202(17) -0.0111(14) 0.0129(13) N1 0.0193(18) 0.023(2) 0.023(2) -0.0058(18) 0.0011(19) 0.0013(16) N2 0.0194(18) 0.023(2) 0.018(2) -0.0003(16) -0.0048(17) 0.0025(15) N3 0.027(2) 0.022(2) 0.013(2) 0.0012(17) 0.0003(18) 0.0002(17) N4 0.0198(18) 0.019(2) 0.017(2) -0.0039(15) -0.0015(17) 0.0004(15) O1N 0.065(4) 0.085(5) 0.150(8) -0.026(5) -0.017(5) 0.058(4) O1S 0.040(6) 0.087(10) 0.168(16) 0.086(11) 0.038(8) 0.030(6) O2S 0.024(2) 0.062(3) 0.079(4) -0.027(3) -0.011(2) 0.016(2) O4 0.023(4) 0.048(6) 0.028(5) 0.007(4) 0.004(3) -0.010(3) O5 0.072(5) 0.025(3) 0.037(4) -0.006(3) 0.000 0.000 O6 0.145(9) 0.040(5) 0.034(4) 0.015(3) 0.000 0.000 O7 0.037(5) 0.028(4) 0.032(5) 0.009(3) -0.004(4) -0.011(3) S 0.0310(12) 0.0511(18) 0.080(3) -0.0202(17) -0.0111(14) 0.0129(13) S1 0.0263(16) 0.0233(12) 0.0219(12) 0.0054(9) 0.0004(9) 0.0013(8) O1W 0.114(9) 0.067(7) 0.077(8) -0.018(5) 0.000 0.000 O2W 0.048(3) 0.052(3) 0.040(3) -0.001(2) -0.012(2) 0.001(2) O3W 0.054(5) 0.064(6) 0.061(6) -0.002(5) 0.000 0.000 _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 N4 2.369(4) . ? Ag1 N2 2.406(4) 7 ? Ag1 N3 2.442(4) 4_565 ? Ag1 O2W 2.587(5) . ? Ag2 N1 2.286(4) . ? Ag2 N1 2.286(4) 3 ? Ag2 O1W 2.599(10) . ? C1 C2 1.374(11) . ? C1 C2 1.374(11) 3_655 ? C1 H1 0.9300 . ? C2 C3 1.380(12) . ? C2 N 1.728(7) . ? C3 C4 1.403(7) . ? C3 O4 1.451(11) . ? C4 C3 1.403(7) 3_655 ? C4 S1 1.789(7) . ? C4 S1 1.789(7) 3_655 ? C5 N1 1.491(7) . ? C5 N2 1.493(6) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 N2 1.482(7) . ? C6 N3 1.493(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 N1 1.487(7) . ? C7 N3 1.496(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 N3 1.473(7) . ? C8 N4 1.494(7) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N4 1.480(7) . ? C9 N2 1.489(7) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 N1 1.477(7) . ? C10 N4 1.502(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? N O1N 1.270(9) . ? N O2S 1.518(7) . ? N O1S 1.665(16) . ? N2 Ag1 2.406(4) 7_545 ? N3 Ag1 2.442(4) 4_564 ? O4 O7 1.696(13) . ? O5 S1 1.413(7) 3_655 ? O5 S1 1.413(7) . ? O6 S1 1.375(8) . ? O6 S1 1.375(8) 3_655 ? O7 S1 1.431(9) . ? O7 S1 2.154(9) 3_655 ? S1 S1 0.724(5) 3_655 ? S1 O7 2.154(9) 3_655 ? O1W H1A 0.97(5) . ? O2W H2A 0.97(5) . ? O2W H2B 0.92(5) . ? O3W H3A 0.82(5) . ? O3W H3B 0.84(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 N4 Ag1 N2 120.43(15) . 7 ? N4 Ag1 N3 112.79(14) . 4_565 ? N2 Ag1 N3 126.01(14) 7 4_565 ? N4 Ag1 O2W 93.52(16) . . ? N2 Ag1 O2W 90.89(16) 7 . ? N3 Ag1 O2W 94.44(16) 4_565 . ? N1 Ag2 N1 165.8(3) . 3 ? N1 Ag2 O1W 93.91(11) . . ? N1 Ag2 O1W 93.91(11) 3 . ? C2 C1 C2 117.7(9) . 3_655 ? C2 C1 H1 121.1 . . ? C2 C1 H1 121.1 3_655 . ? C1 C2 C3 123.3(7) . . ? C1 C2 N 106.6(6) . . ? C3 C2 N 129.3(7) . . ? C2 C3 C4 116.7(7) . . ? C2 C3 O4 133.2(7) . . ? C4 C3 O4 109.6(7) . . ? C3 C4 C3 122.2(8) 3_655 . ? C3 C4 S1 130.4(4) 3_655 . ? C3 C4 S1 107.1(4) . . ? C3 C4 S1 107.1(4) 3_655 3_655 ? C3 C4 S1 130.4(4) . 3_655 ? N1 C5 N2 111.4(4) . . ? N1 C5 H5A 109.4 . . ? N2 C5 H5A 109.4 . . ? N1 C5 H5B 109.4 . . ? N2 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? N2 C6 N3 111.2(4) . . ? N2 C6 H6A 109.4 . . ? N3 C6 H6A 109.4 . . ? N2 C6 H6B 109.4 . . ? N3 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? N1 C7 N3 111.3(4) . . ? N1 C7 H7A 109.4 . . ? N3 C7 H7A 109.4 . . ? N1 C7 H7B 109.4 . . ? N3 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? N3 C8 N4 111.3(4) . . ? N3 C8 H8A 109.4 . . ? N4 C8 H8A 109.4 . . ? N3 C8 H8B 109.4 . . ? N4 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? N4 C9 N2 110.9(4) . . ? N4 C9 H9A 109.5 . . ? N2 C9 H9A 109.5 . . ? N4 C9 H9B 109.5 . . ? N2 C9 H9B 109.5 . . ? H9A C9 H9B 108.0 . . ? N1 C10 N4 111.3(4) . . ? N1 C10 H10A 109.4 . . ? N4 C10 H10A 109.4 . . ? N1 C10 H10B 109.4 . . ? N4 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? O1N N O2S 105.4(5) . . ? O1N N O1S 123.6(8) . . ? O2S N O1S 109.7(6) . . ? O1N N C2 108.3(4) . . ? O2S N C2 96.9(4) . . ? O1S N C2 109.6(5) . . ? C10 N1 C7 108.7(4) . . ? C10 N1 C5 108.3(4) . . ? C7 N1 C5 108.5(4) . . ? C10 N1 Ag2 107.2(3) . . ? C7 N1 Ag2 110.1(3) . . ? C5 N1 Ag2 113.8(3) . . ? C6 N2 C9 108.2(4) . . ? C6 N2 C5 108.6(4) . . ? C9 N2 C5 109.1(4) . . ? C6 N2 Ag1 112.3(3) . 7_545 ? C9 N2 Ag1 105.4(3) . 7_545 ? C5 N2 Ag1 113.1(3) . 7_545 ? C8 N3 C6 109.2(4) . . ? C8 N3 C7 108.4(4) . . ? C6 N3 C7 108.2(4) . . ? C8 N3 Ag1 113.6(3) . 4_564 ? C6 N3 Ag1 107.8(3) . 4_564 ? C7 N3 Ag1 109.5(3) . 4_564 ? C9 N4 C8 108.6(4) . . ? C9 N4 C10 109.4(4) . . ? C8 N4 C10 107.8(4) . . ? C9 N4 Ag1 111.2(3) . . ? C8 N4 Ag1 111.5(3) . . ? C10 N4 Ag1 108.3(3) . . ? C3 O4 O7 110.6(7) . . ? S1 O7 O4 104.0(5) . . ? S1 S1 O6 74.73(13) 3_655 . ? S1 S1 O5 75.16(12) 3_655 . ? O6 S1 O5 122.9(4) . . ? O6 S1 O7 101.7(4) . . ? O5 S1 O7 105.2(4) . . ? S1 S1 C4 78.32(9) 3_655 . ? O6 S1 C4 112.6(4) . . ? O5 S1 C4 107.2(4) . . ? O7 S1 C4 105.7(4) . . ? O6 S1 O7 72.4(3) . 3_655 ? O5 S1 O7 75.4(3) . 3_655 ? O7 S1 O7 172.6(6) . 3_655 ? C4 S1 O7 81.0(2) . 3_655 ? Ag2 O1W H1A 119(6) . . ? Ag1 O2W H2A 154(5) . . ? Ag1 O2W H2B 96(5) . . ? H2A O2W H2B 91(5) . . ? H3A O3W H3B 124(8) . . ? 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 C2 C1 C2 C3 -1.4(17) 3_655 . . . ? C2 C1 C2 N -171.7(7) 3_655 . . . ? C1 C2 C3 C4 -0.1(12) . . . . ? N C2 C3 C4 167.9(6) . . . . ? C1 C2 C3 O4 170.7(9) . . . . ? N C2 C3 O4 -21.3(13) . . . . ? C2 C3 C4 C3 1.7(12) . . . 3_655 ? O4 C3 C4 C3 -171.2(6) . . . 3_655 ? C2 C3 C4 S1 -172.7(5) . . . . ? O4 C3 C4 S1 14.3(8) . . . . ? C2 C3 C4 S1 -171.3(6) . . . 3_655 ? O4 C3 C4 S1 15.8(10) . . . 3_655 ? C1 C2 N O1N -75.8(9) . . . . ? C3 C2 N O1N 114.7(9) . . . . ? C1 C2 N O2S 175.5(7) . . . . ? C3 C2 N O2S 6.0(8) . . . . ? C1 C2 N O1S 61.7(9) . . . . ? C3 C2 N O1S -107.8(10) . . . . ? N4 C10 N1 C7 -58.8(5) . . . . ? N4 C10 N1 C5 58.9(5) . . . . ? N4 C10 N1 Ag2 -177.9(3) . . . . ? N3 C7 N1 C10 58.6(5) . . . . ? N3 C7 N1 C5 -58.9(5) . . . . ? N3 C7 N1 Ag2 175.9(3) . . . . ? N2 C5 N1 C10 -59.2(5) . . . . ? N2 C5 N1 C7 58.6(5) . . . . ? N2 C5 N1 Ag2 -178.3(3) . . . . ? N1 Ag2 N1 C10 79.6(10) 3 . . . ? O1W Ag2 N1 C10 -157.0(4) . . . . ? N1 Ag2 N1 C7 -38.6(11) 3 . . . ? O1W Ag2 N1 C7 84.9(4) . . . . ? N1 Ag2 N1 C5 -160.7(7) 3 . . . ? O1W Ag2 N1 C5 -37.3(4) . . . . ? N3 C6 N2 C9 -59.0(5) . . . . ? N3 C6 N2 C5 59.3(5) . . . . ? N3 C6 N2 Ag1 -174.9(3) . . . 7_545 ? N4 C9 N2 C6 60.1(5) . . . . ? N4 C9 N2 C5 -57.9(6) . . . . ? N4 C9 N2 Ag1 -179.5(3) . . . 7_545 ? N1 C5 N2 C6 -58.9(5) . . . . ? N1 C5 N2 C9 58.8(5) . . . . ? N1 C5 N2 Ag1 175.7(3) . . . 7_545 ? N4 C8 N3 C6 -57.7(5) . . . . ? N4 C8 N3 C7 59.9(5) . . . . ? N4 C8 N3 Ag1 -178.1(3) . . . 4_564 ? N2 C6 N3 C8 58.3(5) . . . . ? N2 C6 N3 C7 -59.4(5) . . . . ? N2 C6 N3 Ag1 -177.8(3) . . . 4_564 ? N1 C7 N3 C8 -59.1(5) . . . . ? N1 C7 N3 C6 59.2(5) . . . . ? N1 C7 N3 Ag1 176.5(3) . . . 4_564 ? N2 C9 N4 C8 -59.7(5) . . . . ? N2 C9 N4 C10 57.7(5) . . . . ? N2 C9 N4 Ag1 177.3(3) . . . . ? N3 C8 N4 C9 58.7(5) . . . . ? N3 C8 N4 C10 -59.8(5) . . . . ? N3 C8 N4 Ag1 -178.5(3) . . . . ? N1 C10 N4 C9 -58.9(5) . . . . ? N1 C10 N4 C8 59.1(6) . . . . ? N1 C10 N4 Ag1 179.8(3) . . . . ? N2 Ag1 N4 C9 110.6(3) 7 . . . ? N3 Ag1 N4 C9 -60.0(4) 4_565 . . . ? O2W Ag1 N4 C9 -156.3(3) . . . . ? N2 Ag1 N4 C8 -10.8(4) 7 . . . ? N3 Ag1 N4 C8 178.6(3) 4_565 . . . ? O2W Ag1 N4 C8 82.3(3) . . . . ? N2 Ag1 N4 C10 -129.2(3) 7 . . . ? N3 Ag1 N4 C10 60.2(3) 4_565 . . . ? O2W Ag1 N4 C10 -36.1(3) . . . . ? C2 C3 O4 O7 170.1(8) . . . . ? C4 C3 O4 O7 -18.5(9) . . . . ? C3 O4 O7 S1 14.7(8) . . . . ? C3 O4 O7 S1 15.5(7) . . . 3_655 ? S1 O6 S1 O5 60.5(3) 3_655 . . . ? S1 O6 S1 O7 177.3(4) 3_655 . . . ? S1 O6 S1 C4 -70.1(2) 3_655 . . . ? S1 O6 S1 O7 1.8(3) 3_655 . . 3_655 ? S1 O5 S1 O6 -60.3(3) 3_655 . . . ? S1 O5 S1 O7 -175.4(4) 3_655 . . . ? S1 O5 S1 C4 72.46(19) 3_655 . . . ? S1 O5 S1 O7 -3.1(2) 3_655 . . 3_655 ? O4 O7 S1 O6 112.3(6) . . . . ? S1 O7 S1 O6 -36(5) 3_655 . . . ? O4 O7 S1 O5 -118.6(6) . . . . ? S1 O7 S1 O5 93(5) 3_655 . . . ? O4 O7 S1 C4 -5.4(6) . . . . ? S1 O7 S1 C4 -153(5) 3_655 . . . ? C3 C4 S1 S1 3.4(7) 3_655 . . 3_655 ? C3 C4 S1 S1 177.3(5) . . . 3_655 ? C3 C4 S1 O6 71.3(8) 3_655 . . . ? C3 C4 S1 O6 -114.9(5) . . . . ? S1 C4 S1 O6 67.8(2) 3_655 . . . ? C3 C4 S1 O5 -66.8(8) 3_655 . . . ? C3 C4 S1 O5 107.0(5) . . . . ? S1 C4 S1 O5 -70.25(19) 3_655 . . . ? C3 C4 S1 O7 -178.6(8) 3_655 . . . ? C3 C4 S1 O7 -4.8(7) . . . . ? S1 C4 S1 O7 178.0(4) 3_655 . . . ? C3 C4 S1 O7 4.8(7) 3_655 . . 3_655 ? C3 C4 S1 O7 178.6(6) . . . 3_655 ? S1 C4 S1 O7 1.3(3) 3_655 . . 3_655 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O3W H3B O6 0.84(5) 2.32(7) 3.095(13) 154(8) 5_455 O3W H3B O5 0.84(5) 2.55(8) 2.926(11) 109(7) 6 O2W H2B O4 0.92(5) 1.80(6) 2.670(10) 157(8) 7 O2W H2B O7 0.92(5) 2.37(9) 3.063(11) 131(8) 7 O2W H2A O3W 0.97(5) 2.31(5) 2.936(8) 121(5) . _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.696 _refine_diff_density_min -0.459 _refine_diff_density_rms 0.153 #===end #===end data_compound2 _database_code_depnum_ccdc_archive 'CCDC 719137' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H16 Ag Cl2 N5 O3 S' _chemical_formula_sum 'C12 H16 Ag Cl2 N5 O3 S' _chemical_formula_weight 489.01 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 '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' Ag Ag -0.8970 1.1020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'A m a 2' _symmetry_space_group_name_Hall 'A 2 -2a ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y, z' 'x+1/2, -y, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 6.579(3) _cell_length_b 27.779(7) _cell_length_c 8.637(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1578.5(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1950 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.4 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.423 _exptl_crystal_size_mid 0.266 _exptl_crystal_size_min 0.245 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.058 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 976 _exptl_absorpt_coefficient_mu 1.772 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.586 _exptl_absorpt_correction_T_max 0.657 _exptl_absorpt_process_details 'ABSCOR (Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.0 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7371 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0190 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 27.43 _reflns_number_total 1950 _reflns_number_gt 1904 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0422P)^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 SHELXL _refine_ls_extinction_coef 0.0094(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _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 1950 _refine_ls_number_parameters 136 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0224 _refine_ls_R_factor_gt 0.0208 _refine_ls_wR_factor_ref 0.0646 _refine_ls_wR_factor_gt 0.0487 _refine_ls_goodness_of_fit_ref 1.278 _refine_ls_restrained_S_all 1.277 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.2500 0.195849(9) 0.65824(4) 0.02460(11) Uani 1 2 d S . . C1 C 0.2500 0.07275(13) 0.3295(5) 0.0224(7) Uani 1 2 d S . . C2 C 0.2500 0.04091(15) 0.4542(5) 0.0262(8) Uani 1 2 d S . . C3 C 0.2500 -0.00813(15) 0.4342(5) 0.0277(8) Uani 1 2 d S . . H3 H 0.2500 -0.0282 0.5204 0.033 Uiso 1 2 calc SR . . C4 C 0.2500 -0.02837(15) 0.2853(5) 0.0233(8) Uani 1 2 d S . . C5 C 0.2500 0.00405(13) 0.1614(6) 0.0230(6) Uani 1 2 d S . . C6 C 0.2500 0.05280(14) 0.1813(5) 0.0221(9) Uani 1 2 d S . . H6 H 0.2500 0.0729 0.0952 0.026 Uiso 1 2 calc SR . . C7 C -0.0692(4) 0.14476(10) 0.8863(3) 0.0235(5) Uani 1 1 d . . . H15A H -0.0680 0.1174 0.8164 0.028 Uiso 1 1 calc R . . H15B H 0.0510 0.1429 0.9510 0.028 Uiso 1 1 calc R . . C8 C -0.2500 0.19237(14) 0.6979(4) 0.0217(9) Uani 1 2 d S . . H13A H -0.2500 0.2219 0.6381 0.026 Uiso 1 2 calc SR . . H13B H -0.2500 0.1656 0.6258 0.026 Uiso 1 2 calc SR . . C9 C -0.0684(4) 0.23098(9) 0.9042(3) 0.0220(5) Uani 1 1 d . . . H14A H 0.0523 0.2299 0.9686 0.026 Uiso 1 1 calc R . . H14B H -0.0664 0.2610 0.8469 0.026 Uiso 1 1 calc R . . C10 C -0.2500 0.18374(15) 1.0904(5) 0.0233(8) Uani 1 2 d S . . H10A H -0.1307 0.1822 1.1562 0.028 Uiso 0.50 1 calc PR . . H10B H -0.3693 0.1822 1.1562 0.028 Uiso 0.50 1 calc PR . . Cl1 Cl 0.2500 0.06147(5) 0.6447(2) 0.0495(3) Uani 1 2 d S . . Cl2 Cl 0.2500 -0.01914(4) -0.02606(14) 0.0357(3) Uani 1 2 d S . . N1 N 0.2500 -0.07655(12) 0.2638(5) 0.0318(8) Uani 1 2 d SD . . N3 N -0.0634(4) 0.19033(8) 0.7941(3) 0.0194(5) Uani 1 1 d . . . N2 N 0.2500 0.27010(12) 0.5041(3) 0.0201(7) Uani 1 2 d S . . N4 N -0.2500 0.14252(12) 0.9833(4) 0.0238(7) Uani 1 2 d S . . O1 O 0.2500 0.15598(11) 0.1947(3) 0.0320(7) Uani 1 2 d S . . O2 O 0.4329(4) 0.14884(8) 0.4370(3) 0.0384(5) Uani 1 1 d . . . S1 S 0.2500 0.13605(3) 0.35111(12) 0.0239(2) Uani 1 2 d S . . HN1 H 0.2500 -0.0893(19) 0.176(4) 0.036 Uiso 1 2 d SD . . 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 0.02234(14) 0.03024(16) 0.02123(15) -0.00098(13) 0.000 0.000 C1 0.0230(16) 0.0185(17) 0.0257(19) -0.0034(15) 0.000 0.000 C2 0.0293(18) 0.028(2) 0.0209(18) -0.0049(16) 0.000 0.000 C3 0.0318(19) 0.0245(19) 0.027(2) 0.0017(16) 0.000 0.000 C4 0.0190(17) 0.0214(19) 0.030(2) -0.0006(16) 0.000 0.000 C5 0.0246(14) 0.0220(15) 0.0224(14) -0.004(2) 0.000 0.000 C6 0.0251(16) 0.0201(17) 0.021(3) -0.0002(15) 0.000 0.000 C7 0.0248(12) 0.0199(12) 0.0259(13) -0.0008(10) -0.0010(11) 0.0067(10) C8 0.0173(17) 0.031(2) 0.017(2) 0.0009(13) 0.000 0.000 C9 0.0193(11) 0.0210(12) 0.0256(12) -0.0041(10) 0.0013(10) -0.0015(10) C10 0.027(2) 0.0250(19) 0.0181(17) 0.0007(15) 0.000 0.000 Cl1 0.0858(9) 0.0414(6) 0.0214(6) -0.0063(6) 0.000 0.000 Cl2 0.0513(6) 0.0297(5) 0.0262(5) -0.0097(4) 0.000 0.000 N1 0.039(2) 0.0194(18) 0.038(2) -0.0037(15) 0.000 0.000 N3 0.0175(11) 0.0214(11) 0.0192(11) -0.0014(8) 0.0008(8) 0.0009(8) N2 0.0189(15) 0.0210(16) 0.0204(18) 0.0024(13) 0.000 0.000 N4 0.0292(17) 0.0170(15) 0.0251(17) 0.0045(13) 0.000 0.000 O1 0.0434(17) 0.0239(14) 0.0287(18) -0.0012(11) 0.000 0.000 O2 0.0445(13) 0.0298(11) 0.0408(13) -0.0103(10) -0.0129(11) -0.0066(9) S1 0.0287(4) 0.0181(4) 0.0249(5) -0.0054(4) 0.000 0.000 _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 2.377(3) 3 ? Ag1 N3 2.377(3) . ? Ag1 N2 2.455(3) . ? Ag1 O2 2.608(3) 3 ? Ag1 O2 2.608(3) . ? C1 C2 1.394(6) . ? C1 C6 1.395(6) . ? C1 S1 1.768(4) . ? C2 C3 1.373(6) . ? C2 Cl1 1.741(5) . ? C3 C4 1.403(6) . ? C3 H3 0.9300 . ? C4 N1 1.351(5) . ? C4 C5 1.399(6) . ? C5 C6 1.365(5) . ? C5 Cl2 1.742(5) . ? C6 H6 0.9300 . ? C7 N4 1.456(3) . ? C7 N3 1.496(3) . ? C7 H15A 0.9700 . ? C7 H15B 0.9700 . ? C8 N3 1.484(3) 3_455 ? C8 N3 1.484(3) . ? C8 H13A 0.9700 . ? C8 H13B 0.9700 . ? C9 N2 1.474(3) 6 ? C9 N3 1.477(3) . ? C9 H14A 0.9700 . ? C9 H14B 0.9700 . ? C10 N4 1.472(5) . ? C10 N2 1.483(5) 6 ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? N1 HN1 0.84(2) . ? N2 C9 1.474(3) 6_554 ? N2 C9 1.474(3) 8_554 ? N2 C10 1.483(5) 6_554 ? N4 C7 1.456(3) 3_455 ? O1 S1 1.460(3) . ? O2 S1 1.458(2) . ? S1 O2 1.458(2) 3 ? 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 N3 120.29(12) 3 . ? N3 Ag1 N2 108.78(6) 3 . ? N3 Ag1 N2 108.78(6) . . ? N3 Ag1 O2 136.83(8) 3 3 ? N3 Ag1 O2 85.94(8) . 3 ? N2 Ag1 O2 91.34(9) . 3 ? N3 Ag1 O2 85.94(8) 3 . ? N3 Ag1 O2 136.83(8) . . ? N2 Ag1 O2 91.34(9) . . ? O2 Ag1 O2 54.94(11) 3 . ? C2 C1 C6 117.2(4) . . ? C2 C1 S1 123.4(3) . . ? C6 C1 S1 119.4(3) . . ? C3 C2 C1 122.2(4) . . ? C3 C2 Cl1 116.4(3) . . ? C1 C2 Cl1 121.5(3) . . ? C2 C3 C4 120.9(4) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? N1 C4 C5 122.2(4) . . ? N1 C4 C3 121.5(4) . . ? C5 C4 C3 116.3(4) . . ? C6 C5 C4 122.8(4) . . ? C6 C5 Cl2 118.9(4) . . ? C4 C5 Cl2 118.2(3) . . ? C5 C6 C1 120.6(4) . . ? C5 C6 H6 119.7 . . ? C1 C6 H6 119.7 . . ? N4 C7 N3 111.3(2) . . ? N4 C7 H15A 109.4 . . ? N3 C7 H15A 109.4 . . ? N4 C7 H15B 109.4 . . ? N3 C7 H15B 109.4 . . ? H15A C7 H15B 108.0 . . ? N3 C8 N3 111.7(3) 3_455 . ? N3 C8 H13A 109.3 3_455 . ? N3 C8 H13A 109.3 . . ? N3 C8 H13B 109.3 3_455 . ? N3 C8 H13B 109.3 . . ? H13A C8 H13B 107.9 . . ? N2 C9 N3 112.3(2) 6 . ? N2 C9 H14A 109.1 6 . ? N3 C9 H14A 109.1 . . ? N2 C9 H14B 109.1 6 . ? N3 C9 H14B 109.1 . . ? H14A C9 H14B 107.9 . . ? N4 C10 N2 110.9(3) . 6 ? N4 C10 H10A 109.5 . . ? N2 C10 H10A 109.5 6 . ? N4 C10 H10B 109.5 . . ? N2 C10 H10B 109.5 6 . ? H10A C10 H10B 108.0 . . ? C4 N1 HN1 123(4) . . ? C9 N3 C8 108.2(2) . . ? C9 N3 C7 107.7(2) . . ? C8 N3 C7 108.0(2) . . ? C9 N3 Ag1 106.75(16) . . ? C8 N3 Ag1 116.02(17) . . ? C7 N3 Ag1 109.86(16) . . ? C9 N2 C9 108.3(3) 6_554 8_554 ? C9 N2 C10 108.2(2) 6_554 6_554 ? C9 N2 C10 108.2(2) 8_554 6_554 ? C9 N2 Ag1 107.48(17) 6_554 . ? C9 N2 Ag1 107.48(17) 8_554 . ? C10 N2 Ag1 117.0(2) 6_554 . ? C7 N4 C7 109.5(3) 3_455 . ? C7 N4 C10 109.2(2) 3_455 . ? C7 N4 C10 109.2(2) . . ? S1 O2 Ag1 96.56(13) . . ? O2 S1 O2 111.3(2) . 3 ? O2 S1 O1 112.25(12) . . ? O2 S1 O1 112.25(12) 3 . ? O2 S1 C1 107.22(12) . . ? O2 S1 C1 107.22(12) 3 . ? O1 S1 C1 106.24(18) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.43 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.456 _refine_diff_density_min -0.555 _refine_diff_density_rms 0.174