Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global #==================================================================== # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Chen, Xiao-Ming School of Chemistry and Chemical Engineering Zhongshan University Guangzhou, 510275 P. R. China ; _publ_contact_author_phone '86-20-84113986' _publ_contact_author_fax '86 20 84112245' _publ_contact_author_email cescxm@zsu.edu.cn _publ_requested_joiurnal 'JCS Dalton Trans.' _publ_requested_coeditor_name ? _publ_contact_letter ; Dear Sir or Madam: Please consider this CIF as a supplmentary data for a manuscript submitted to JCS Dalton Trans. Xiao-Ming Chen Nov. 12, 2000 ; #================================================================= # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_Cambridge 186 _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Syntheses and structures of six chain-, ladder- and grid-like coordination polymers: constructed from m2-hexamethylenetetramine and silver salts ; loop_ _publ_author_name _publ_author_address 'Zheng, Shao-Liang' ; School of Chemistry and Chemical Engineering Zhongshan University Guangzhou 510275 P. R. China ; 'Tong, Ming-Liang' ; School of Chemistry and Chemical Engineering Zhongshan University Guangzhou 510275 P. R. China ; 'Yu, Xiao-Lan' ; School of Chemistry and Chemical Engineering Zhongshan University Guangzhou 510275 P. R. China ; 'Chen, Xiao-Ming' ; School of Chemistry and Chemical Engineering Zhongshan University Guangzhou 510275 P. R. China ; #============================================================ data_complex 1 _database_code_CSD 152791 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C13 H19 Ag N4 O4' _chemical_formula_weight 403.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.491(3) _cell_length_b 20.146(15) _cell_length_c 11.073(9) _cell_angle_alpha 90.00 _cell_angle_beta 92.34(2) _cell_angle_gamma 90.00 _cell_volume 1446.8(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.28 _exptl_crystal_density_diffrn 1.851 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 816 _exptl_absorpt_coefficient_mu 1.418 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.5259 _exptl_absorpt_correction_T_max 0.6922 _exptl_absorpt_process_details '\y-scans (North et al., 1968)' _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 'Siemens R3m' _diffrn_measurement_method '\w scan' _diffrn_standards_number 2 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% none _diffrn_reflns_number 3601 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_av_sigmaI/netI 0.0297 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 27.51 _reflns_number_total 3323 _reflns_number_gt 2645 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V. 5.0 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.1859P)^2^+0.1565P] 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 0.0000(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3323 _refine_ls_number_parameters 200 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0824 _refine_ls_R_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.2415 _refine_ls_wR_factor_gt 0.2236 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.444 _refine_ls_shift/su_mean 0.002 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.22295(7) 0.57117(3) 0.63120(4) 0.0388(3) Uani 1 d . . . N1 N 0.5409(9) 0.5773(2) 0.7482(4) 0.0293(11) Uani 1 d . . . N2 N 0.7445(9) 0.6440(2) 0.8950(5) 0.0314(11) Uani 1 d . . . N3 N 0.9187(8) 0.5769(2) 0.7451(5) 0.0303(11) Uani 1 d . . . N4 N 0.7446(8) 0.5220(2) 0.9094(4) 0.0292(10) Uani 1 d . . . C1 C 0.2563(10) 0.6324(3) 0.3950(5) 0.0326(13) Uani 1 d . . . C2 C 0.2696(9) 0.6658(3) 0.2766(5) 0.0275(11) Uani 1 d . . . C3 C 0.4609(9) 0.6836(3) 0.2307(5) 0.0319(12) Uani 1 d . . . H3 H 0.5848 0.6726 0.2766 0.080 Uiso 1 d R . . C4 C 0.4759(9) 0.7171(3) 0.1243(6) 0.0352(13) Uani 1 d . . . H4 H 0.6087 0.7284 0.0953 0.080 Uiso 1 d R . . C5 C 0.2970(10) 0.7340(3) 0.0562(5) 0.0312(12) Uani 1 d . . . C6 C 0.1069(10) 0.7150(3) 0.0977(5) 0.0366(13) Uani 1 d . . . H6 H -0.0159 0.7247 0.0497 0.080 Uiso 1 d R . . C7 C 0.0933(10) 0.6825(3) 0.2064(5) 0.0342(13) Uani 1 d . . . H7 H -0.0399 0.6715 0.2353 0.080 Uiso 1 d R . . C8 C 0.5558(11) 0.6401(3) 0.8185(6) 0.0366(13) Uani 1 d . . . H8A H 0.4387 0.6433 0.8684 0.080 Uiso 1 d R . . H8B H 0.5511 0.6771 0.7638 0.080 Uiso 1 d R . . C9 C 0.5543(10) 0.5211(3) 0.8328(5) 0.0320(12) Uani 1 d . . . H9A H 0.5506 0.4806 0.7873 0.080 Uiso 1 d R . . H9B H 0.4370 0.5215 0.8828 0.080 Uiso 1 d R . . C10 C 0.7224(10) 0.5740(3) 0.6719(5) 0.0292(12) Uani 1 d . . . H10A H 0.7180 0.6099 0.6148 0.080 Uiso 1 d R . . H10B H 0.7180 0.5333 0.6271 0.080 Uiso 1 d R . . C11 C 0.9195(10) 0.6393(3) 0.8156(5) 0.0355(13) Uani 1 d . . . H11A H 1.0452 0.6415 0.8643 0.080 Uiso 1 d R . . H11B H 0.9170 0.6765 0.7615 0.080 Uiso 1 d R . . C12 C 0.7519(11) 0.5862(3) 0.9757(6) 0.0349(13) Uani 1 d . . . H12A H 0.6378 0.5884 1.0281 0.080 Uiso 1 d R . . H12B H 0.8764 0.5880 1.0255 0.080 Uiso 1 d R . . C13 C 0.9197(10) 0.5210(3) 0.8308(6) 0.0321(12) Uani 1 d . . . H13A H 1.0447 0.5228 0.8801 0.080 Uiso 1 d R . . H13B H 0.9191 0.4799 0.7868 0.080 Uiso 1 d R . . O1 O 0.4026(8) 0.5976(3) 0.4357(5) 0.0498(13) Uani 1 d . . . O2 O 0.0919(8) 0.6388(2) 0.4522(4) 0.0417(11) Uani 1 d . . . O3 O 0.3040(8) 0.7688(3) -0.0487(4) 0.0448(12) Uani 1 d . . . H H 0.4592 0.7943 -0.0867 0.080 Uiso 1 d R . . O1W O 0.2244(8) 0.4492(3) 0.6349(5) 0.0506(14) Uani 1 d . . . H1WA H 0.1238 0.4207 0.5978 0.120 Uiso 1 d R . . H1WB H 0.3639 0.4394 0.6189 0.120 Uiso 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0290(4) 0.0526(4) 0.0351(4) 0.00827(18) 0.0037(2) -0.0007(2) N1 0.026(3) 0.037(3) 0.024(2) 0.0029(17) 0.000(2) 0.0003(19) N2 0.038(3) 0.025(2) 0.031(2) 0.0007(18) 0.006(2) -0.002(2) N3 0.024(3) 0.037(3) 0.031(2) 0.0002(18) 0.004(2) -0.0008(19) N4 0.031(3) 0.033(2) 0.024(2) 0.0053(18) 0.0037(19) -0.001(2) C1 0.035(3) 0.034(3) 0.029(2) -0.002(2) 0.000(2) -0.008(2) C2 0.029(3) 0.028(2) 0.026(2) -0.0020(19) 0.003(2) -0.001(2) C3 0.023(3) 0.039(3) 0.034(3) 0.000(2) 0.000(2) 0.001(2) C4 0.023(3) 0.043(3) 0.040(3) 0.001(3) 0.009(2) 0.000(3) C5 0.036(3) 0.029(2) 0.028(3) 0.003(2) 0.003(2) 0.000(2) C6 0.034(3) 0.049(3) 0.027(3) 0.000(2) -0.002(2) 0.001(3) C7 0.031(3) 0.040(3) 0.032(3) -0.003(2) 0.007(2) -0.004(3) C8 0.035(3) 0.035(3) 0.040(3) 0.007(2) 0.005(3) 0.003(3) C9 0.034(3) 0.031(3) 0.031(3) 0.002(2) 0.006(2) -0.006(2) C10 0.039(4) 0.031(3) 0.017(2) 0.0073(18) 0.003(2) 0.002(2) C11 0.034(3) 0.035(3) 0.038(3) 0.005(2) 0.002(3) -0.007(3) C12 0.036(4) 0.040(3) 0.028(3) 0.002(2) 0.001(3) -0.004(3) C13 0.028(3) 0.033(3) 0.035(3) -0.002(2) 0.005(2) 0.005(2) O1 0.042(3) 0.061(3) 0.046(3) 0.018(2) 0.002(2) 0.008(3) O2 0.044(3) 0.048(2) 0.034(2) 0.0020(18) 0.014(2) 0.001(2) O3 0.043(3) 0.058(3) 0.033(2) 0.0144(19) -0.002(2) -0.005(2) O1W 0.047(4) 0.045(3) 0.061(4) -0.008(2) 0.007(3) -0.003(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 N3 2.389(6) 1_455 ? Ag1 N1 2.395(5) . ? Ag1 O1W 2.458(6) . ? Ag1 O2 2.524(5) . ? Ag1 O1 2.556(5) . ? N1 C9 1.468(7) . ? N1 C10 1.479(8) . ? N1 C8 1.486(8) . ? N2 C8 1.463(8) . ? N2 C12 1.467(8) . ? N2 C11 1.468(8) . ? N3 C13 1.472(7) . ? N3 C11 1.480(8) . ? N3 C10 1.483(9) . ? N3 Ag1 2.389(5) 1_655 ? N4 C13 1.460(7) . ? N4 C9 1.470(8) . ? N4 C12 1.488(8) . ? C1 O1 1.250(8) . ? C1 O2 1.269(8) . ? C1 C2 1.479(8) . ? C2 C7 1.398(8) . ? C2 C3 1.407(8) . ? C3 C4 1.364(9) . ? C4 C5 1.400(9) . ? C5 O3 1.360(7) . ? C5 C6 1.388(9) . ? C6 C7 1.376(8) . ? 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 N1 115.13(19) 1_455 . ? N3 Ag1 O1W 92.42(16) 1_455 . ? N1 Ag1 O1W 92.27(17) . . ? N3 Ag1 O2 97.42(17) 1_455 . ? N1 Ag1 O2 130.74(16) . . ? O1W Ag1 O2 123.62(17) . . ? N3 Ag1 O1 148.48(17) 1_455 . ? N1 Ag1 O1 91.98(18) . . ? O1W Ag1 O1 102.74(17) . . ? O2 Ag1 O1 51.20(16) . . ? C9 N1 C10 107.6(5) . . ? C9 N1 C8 108.7(5) . . ? C10 N1 C8 107.5(5) . . ? C9 N1 Ag1 109.4(4) . . ? C10 N1 Ag1 112.2(4) . . ? C8 N1 Ag1 111.3(4) . . ? C8 N2 C12 108.4(5) . . ? C8 N2 C11 107.5(5) . . ? C12 N2 C11 107.9(5) . . ? C13 N3 C11 108.0(5) . . ? C13 N3 C10 107.7(5) . . ? C11 N3 C10 107.8(5) . . ? C13 N3 Ag1 108.8(4) . 1_655 ? C11 N3 Ag1 109.5(4) . 1_655 ? C10 N3 Ag1 114.8(4) . 1_655 ? C13 N4 C9 108.2(5) . . ? C13 N4 C12 107.2(5) . . ? C9 N4 C12 107.7(5) . . ? O1 C1 O2 121.2(6) . . ? O1 C1 C2 120.3(6) . . ? O2 C1 C2 118.5(6) . . ? C7 C2 C3 116.9(5) . . ? C7 C2 C1 121.7(5) . . ? C3 C2 C1 121.3(5) . . ? C4 C3 C2 122.2(6) . . ? C3 C4 C5 119.9(6) . . ? O3 C5 C6 119.1(6) . . ? O3 C5 C4 122.0(6) . . ? C6 C5 C4 118.9(5) . . ? C7 C6 C5 120.7(6) . . ? C6 C7 C2 121.4(6) . . ? N2 C8 N1 112.6(5) . . ? N1 C9 N4 112.7(5) . . ? N1 C10 N3 111.9(5) . . ? N2 C11 N3 112.6(5) . . ? N2 C12 N4 112.9(5) . . ? N4 C13 N3 113.0(5) . . ? C1 O1 Ag1 93.2(4) . . ? C1 O2 Ag1 94.2(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 O3 H O2 1.22 1.65 2.638(7) 133.2 4_675 O1W H1WA O2 0.95 1.91 2.851(8) 171.2 3_566 O1W H1WB O1 0.95 1.81 2.741(7) 164.2 3_666 _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 1.492 _refine_diff_density_min -2.125 _refine_diff_density_rms 0.300 #==================================END data_complex 2 _database_code_CSD 152792 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C13 H20 Ag N5 O3' _chemical_formula_weight 402.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ORTHORHOMBIC _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 20.121(10) _cell_length_b 6.4910(10) _cell_length_c 11.417(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1491.1(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.792 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 816 _exptl_absorpt_coefficient_mu 1.373 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.6378 _exptl_absorpt_correction_T_max 0.7708 _exptl_absorpt_process_details '\y-scans (North et al., 1968)' _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 'Siemens R3m' _diffrn_measurement_method '\w scan' _diffrn_standards_number 2 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% none _diffrn_reflns_number 1686 _diffrn_reflns_av_R_equivalents 0.0998 _diffrn_reflns_av_sigmaI/netI 0.0796 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 26.00 _reflns_number_total 1596 _reflns_number_gt 1007 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V. 5.0 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+17.6036P] 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 0.0072(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1596 _refine_ls_number_parameters 116 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1170 _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.1725 _refine_ls_wR_factor_gt 0.1458 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.07393(6) 0.2500 0.13641(10) 0.0450(4) Uani 1 d S . . O1W O -0.0481(5) 0.2500 0.1299(10) 0.058(3) Uani 1 d S . . H1W H -0.0729 0.1012 0.1382 0.120 Uiso 1 d R . . O1 O 0.1195(4) 0.0796(12) -0.0477(6) 0.060(2) Uani 1 d . . . C1 C 0.1304(6) 0.2500 -0.0989(11) 0.034(3) Uani 1 d S . . C2 C 0.1608(6) 0.2500 -0.2178(10) 0.034(3) Uani 1 d S . . C3 C 0.1770(4) 0.0703(14) -0.2737(7) 0.034(2) Uani 1 d . . . H3A H 0.1638 -0.0569 -0.2376 0.080 Uiso 1 d R . . C4 C 0.2112(4) 0.0661(15) -0.3787(8) 0.042(2) Uani 1 d . . . H4A H 0.2211 -0.0631 -0.4156 0.080 Uiso 1 d R . . C5 C 0.2316(7) 0.2500 -0.4305(10) 0.033(3) Uani 1 d S . . N1 N 0.2681(6) 0.2500 -0.5337(9) 0.053(3) Uani 1 d S . . H1 H 0.2794 0.1037 -0.5800 0.120 Uiso 1 d R . . N2 N 0.0791(4) -0.0589(11) 0.2515(6) 0.0349(17) Uani 1 d . . . N3 N 0.0232(5) -0.2500 0.4103(9) 0.035(3) Uani 1 d S . . N4 N 0.1447(5) -0.2500 0.3958(9) 0.039(3) Uani 1 d S . . C6 C 0.1409(4) -0.0681(15) 0.3225(8) 0.038(2) Uani 1 d . . . H6A H 0.1437 0.0524 0.3710 0.080 Uiso 1 d R . . H6B H 0.1784 -0.0676 0.2706 0.080 Uiso 1 d R . . C7 C 0.0860(6) -0.2500 0.4768(10) 0.036(3) Uani 1 d S . . H7 H 0.0877 -0.3697 0.5261 0.080 Uiso 1 d R . . C8 C 0.0216(4) -0.0651(15) 0.3328(7) 0.038(2) Uani 1 d . . . H8A H -0.0187 -0.0666 0.2879 0.080 Uiso 1 d R . . H8B H 0.0216 0.0567 0.3805 0.080 Uiso 1 d R . . C9 C 0.0760(8) -0.2500 0.1798(11) 0.044(3) Uani 1 d S . . H9A H 0.1121 -0.2500 0.1248 0.080 Uiso 1 d SR . . H9B H 0.0352 -0.2500 0.1361 0.080 Uiso 1 d SR . . 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 0.0584(8) 0.0403(6) 0.0363(6) 0.000 0.0075(6) 0.000 O1W 0.054(6) 0.048(6) 0.072(7) 0.000 -0.003(6) 0.000 O1 0.086(5) 0.058(5) 0.036(4) 0.003(4) 0.014(4) -0.012(5) C1 0.035(7) 0.043(8) 0.024(7) 0.000 -0.006(6) 0.000 C2 0.034(7) 0.053(9) 0.014(6) 0.000 -0.010(5) 0.000 C3 0.043(5) 0.028(5) 0.030(5) 0.000(4) 0.000(4) -0.003(4) C4 0.050(6) 0.041(5) 0.035(5) -0.002(5) -0.001(4) 0.001(5) C5 0.043(8) 0.042(8) 0.013(6) 0.000 -0.002(5) 0.000 N1 0.066(9) 0.064(8) 0.028(6) 0.000 0.022(6) 0.000 N2 0.037(4) 0.031(4) 0.037(4) -0.001(3) 0.004(4) 0.000(4) N3 0.029(6) 0.044(7) 0.032(6) 0.000 0.005(5) 0.000 N4 0.040(7) 0.057(8) 0.019(5) 0.000 -0.002(5) 0.000 C6 0.041(5) 0.038(6) 0.035(5) -0.009(4) 0.004(4) -0.007(4) C7 0.034(8) 0.059(9) 0.017(6) 0.000 0.008(5) 0.000 C8 0.036(5) 0.044(6) 0.034(5) -0.001(4) 0.007(4) 0.006(4) C9 0.047(8) 0.061(9) 0.023(6) 0.000 0.003(7) 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 N2 2.400(7) 7_565 ? Ag1 N2 2.400(7) . ? Ag1 O1W 2.457(10) . ? Ag1 O1 2.546(7) 7_565 ? Ag1 O1 2.546(7) . ? O1 C1 1.270(9) . ? C1 O1 1.270(9) 7_565 ? C1 C2 1.488(17) . ? C2 C3 1.368(10) 7_565 ? C2 C3 1.368(10) . ? C3 C4 1.384(11) . ? C4 C5 1.394(11) . ? C5 N1 1.388(15) . ? C5 C4 1.394(11) 7_565 ? N2 C8 1.482(10) . ? N2 C6 1.485(11) . ? N2 C9 1.488(9) . ? N3 C7 1.474(15) . ? N3 C8 1.491(11) 7 ? N3 C8 1.491(11) . ? N4 C6 1.450(11) 7 ? N4 C6 1.450(11) . ? N4 C7 1.499(15) . ? C9 N2 1.488(9) 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 N2 113.4(3) 7_565 . ? N2 Ag1 O1W 93.4(2) 7_565 . ? N2 Ag1 O1W 93.4(2) . . ? N2 Ag1 O1 94.2(2) 7_565 7_565 ? N2 Ag1 O1 143.1(2) . 7_565 ? O1W Ag1 O1 109.6(3) . 7_565 ? N2 Ag1 O1 143.1(2) 7_565 . ? N2 Ag1 O1 94.2(2) . . ? O1W Ag1 O1 109.6(3) . . ? O1 Ag1 O1 51.5(3) 7_565 . ? C1 O1 Ag1 93.7(7) . . ? O1 C1 O1 121.1(12) 7_565 . ? O1 C1 C2 119.4(6) 7_565 . ? O1 C1 C2 119.4(6) . . ? C3 C2 C3 116.9(11) 7_565 . ? C3 C2 C1 121.5(5) 7_565 . ? C3 C2 C1 121.5(5) . . ? C2 C3 C4 122.6(9) . . ? C3 C4 C5 119.9(9) . . ? N1 C5 C4 121.1(6) . 7_565 ? N1 C5 C4 121.1(6) . . ? C4 C5 C4 117.8(11) 7_565 . ? C8 N2 C6 108.1(7) . . ? C8 N2 C9 106.8(8) . . ? C6 N2 C9 107.5(8) . . ? C8 N2 Ag1 109.4(5) . . ? C6 N2 Ag1 111.6(5) . . ? C9 N2 Ag1 113.2(5) . . ? C7 N3 C8 108.9(6) . 7 ? C7 N3 C8 108.9(6) . . ? C8 N3 C8 107.1(9) 7 . ? C6 N4 C6 109.1(9) 7 . ? C6 N4 C7 108.3(7) 7 . ? C6 N4 C7 108.3(7) . . ? N4 C6 N2 113.1(8) . . ? N3 C7 N4 110.9(9) . . ? N2 C8 N3 112.2(7) . . ? N2 C9 N2 113.0(9) . 7 ? 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 H1W O1 1.09 1.82 2.743(10) 139.1 5 N1 H1 O1 1.11 2.38 3.117(12) 121.9 2_554 _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.933 _refine_diff_density_max 0.734 _refine_diff_density_min -0.944 _refine_diff_density_rms 0.179 #==================================END data_complex 3 _database_code_CSD 152793 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H38 Ag2 N8 O7' _chemical_formula_weight 790.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 21.562(8) _cell_length_b 6.522(2) _cell_length_c 11.146(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.90(2) _cell_angle_gamma 90.00 _cell_volume 1566.6(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 15 _exptl_crystal_description needle _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.18 _exptl_crystal_density_diffrn 1.676 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 800 _exptl_absorpt_coefficient_mu 1.306 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.6507 _exptl_absorpt_correction_T_max 0.7989 _exptl_absorpt_process_details '\y-scans (North et al., 1968)' _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 'Siemens R3m' _diffrn_measurement_method '\w scan' _diffrn_standards_number 2 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% none _diffrn_reflns_number 1917 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 26.99 _reflns_number_total 1867 _reflns_number_gt 1519 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V. 5.0 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+1.4902P] 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 0.0016(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1867 _refine_ls_number_parameters 114 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0629 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1409 _refine_ls_wR_factor_gt 0.1320 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.68763(3) 0.5000 0.12772(4) 0.0500(3) Uani 1 d S . . O1 O 0.6455(3) 0.6583(8) -0.0623(4) 0.125(2) Uani 1 d . . . C1 C 0.6297(3) 0.5000 -0.1089(5) 0.0554(18) Uani 1 d S . . C2 C 0.5938(3) 0.5000 -0.2277(5) 0.0482(15) Uani 1 d S . . C3 C 0.5741(3) 0.6802(9) -0.2814(5) 0.0718(17) Uani 1 d . . . H3A H 0.5841 0.8084 -0.2432 0.080 Uiso 1 d R . . C4 C 0.5393(3) 0.6800(8) -0.3891(4) 0.0686(16) Uani 1 d . . . H4A H 0.5289 0.8080 -0.4273 0.080 Uiso 1 d R . . C5 C 0.5202(3) 0.5000 -0.4436(5) 0.0416(13) Uani 1 d S . . C6 C 0.7291(2) 0.8184(7) 0.3357(4) 0.0461(10) Uani 1 d . . . H6A H 0.7682 0.8192 0.2972 0.080 Uiso 1 d R . . H6B H 0.7274 0.6973 0.3845 0.080 Uiso 1 d R . . C7 C 0.6820(3) 1.0000 0.1670(5) 0.0408(13) Uani 1 d S . . H7A H 0.6493 1.0000 0.1064 0.080 Uiso 1 d SR . . H7B H 0.7209 1.0000 0.1275 0.080 Uiso 1 d SR . . C8 C 0.6172(2) 0.8177(7) 0.3037(4) 0.0489(10) Uani 1 d . . . H8A H 0.6137 0.6974 0.3526 0.080 Uiso 1 d R . . H8B H 0.5839 0.8152 0.2443 0.080 Uiso 1 d R . . C9 C 0.6627(3) 1.0000 0.4691(5) 0.0526(16) Uani 1 d S . . H9 H 0.6597 1.1190 0.5192 0.080 Uiso 1 d R . . N1 N 0.67754(17) 0.8110(6) 0.2419(3) 0.0423(8) Uani 1 d . . . N2 N 0.7247(3) 1.0000 0.4130(4) 0.0450(12) Uani 1 d S . . N3 N 0.6106(3) 1.0000 0.3798(5) 0.0478(13) Uani 1 d S . . O1W O 0.6978(3) 1.0000 -0.1532(5) 0.0680(14) Uani 1 d S . . H1W H 0.6896 0.8840 -0.1151 0.120 Uiso 1 d R . . O2W O 0.5000(3) 0.8557 0.0000(5) 0.227(16) Uani 0.50 d SPR . . H2W H 0.5383 0.7620 -0.0164 0.120 Uiso 0.50 d PR . . 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 0.0693(4) 0.0421(3) 0.0377(3) 0.000 -0.0132(2) 0.000 O1 0.217(6) 0.083(3) 0.071(3) 0.014(3) -0.084(4) -0.049(4) C1 0.060(4) 0.074(5) 0.031(3) 0.000 -0.013(3) 0.000 C2 0.051(4) 0.059(4) 0.034(3) 0.000 -0.013(3) 0.000 C3 0.104(4) 0.050(3) 0.059(3) 0.008(2) -0.036(3) -0.027(3) C4 0.098(4) 0.048(3) 0.057(3) 0.017(2) -0.038(3) -0.022(3) C5 0.040(3) 0.054(3) 0.031(3) 0.000 0.000(2) 0.000 C6 0.056(2) 0.045(2) 0.0371(19) 0.0010(18) -0.0107(18) 0.005(2) C7 0.053(4) 0.041(3) 0.028(2) 0.000 -0.005(2) 0.000 C8 0.054(3) 0.045(2) 0.048(2) 0.0008(19) -0.0040(19) -0.008(2) C9 0.066(4) 0.056(4) 0.035(3) 0.000 -0.003(3) 0.000 N1 0.052(2) 0.0409(18) 0.0330(15) 0.0001(14) -0.0083(14) 0.0012(17) N2 0.058(3) 0.047(3) 0.029(2) 0.000 -0.007(2) 0.000 N3 0.056(3) 0.047(3) 0.040(3) 0.000 0.000(2) 0.000 O1W 0.063(3) 0.073(4) 0.068(3) 0.000 0.001(3) 0.000 O2W 0.18(2) 0.32(4) 0.19(2) 0.000 0.115(19) 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 N1 2.408(4) . ? Ag1 N1 2.408(4) 6_565 ? Ag1 O1W 2.477(6) 7_665 ? Ag1 O1 2.500(4) 6_565 ? Ag1 O1 2.500(4) . ? O1 C1 1.200(6) . ? C1 O1 1.200(6) 6_565 ? C1 C2 1.512(8) . ? C2 C3 1.380(6) 6_565 ? C2 C3 1.380(6) . ? C3 C4 1.394(7) . ? C4 C5 1.379(6) . ? C5 C4 1.379(6) 6_565 ? C5 C5 1.507(11) 5_664 ? C6 N2 1.469(5) . ? C6 N1 1.501(5) . ? C7 N1 1.494(5) 6_575 ? C7 N1 1.494(5) . ? C8 N3 1.470(5) . ? C8 N1 1.493(6) . ? C9 N3 1.475(8) . ? C9 N2 1.494(9) . ? N2 C6 1.469(5) 6_575 ? N3 C8 1.470(5) 6_575 ? O1W Ag1 2.477(6) 7_665 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N1 114.74(16) . 6_565 ? N1 Ag1 O1W 92.66(11) . 7_665 ? N1 Ag1 O1W 92.66(11) 6_565 7_665 ? N1 Ag1 O1 139.37(14) . 6_565 ? N1 Ag1 O1 93.63(15) 6_565 6_565 ? O1W Ag1 O1 115.50(19) 7_665 6_565 ? N1 Ag1 O1 93.63(15) . . ? N1 Ag1 O1 139.37(14) 6_565 . ? O1W Ag1 O1 115.50(19) 7_665 . ? O1 Ag1 O1 48.8(2) 6_565 . ? C1 O1 Ag1 95.8(4) . . ? O1 C1 O1 118.7(6) . 6_565 ? O1 C1 C2 120.6(3) . . ? O1 C1 C2 120.6(3) 6_565 . ? C3 C2 C3 116.9(6) 6_565 . ? C3 C2 C1 121.4(3) 6_565 . ? C3 C2 C1 121.4(3) . . ? C2 C3 C4 121.5(5) . . ? C5 C4 C3 121.6(5) . . ? C4 C5 C4 116.8(6) . 6_565 ? C4 C5 C5 121.6(3) . 5_664 ? C4 C5 C5 121.6(3) 6_565 5_664 ? N2 C6 N1 111.9(4) . . ? N1 C7 N1 111.2(4) 6_575 . ? N3 C8 N1 113.1(4) . . ? N3 C9 N2 112.9(5) . . ? C8 N1 C7 107.8(4) . . ? C8 N1 C6 108.3(3) . . ? C7 N1 C6 107.6(4) . . ? C8 N1 Ag1 111.3(3) . . ? C7 N1 Ag1 113.0(2) . . ? C6 N1 Ag1 108.5(3) . . ? C6 N2 C6 107.5(4) . 6_575 ? C6 N2 C9 108.7(4) . . ? C6 N2 C9 108.7(3) 6_575 . ? C8 N3 C8 107.9(5) . 6_575 ? C8 N3 C9 107.7(4) . . ? C8 N3 C9 107.7(4) 6_575 . ? 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 H1W O1 0.89 1.86 2.710(6) 159.8 . O2W H2W O1 1.05 2.48 3.482(9) 160.2 . _diffrn_measured_fraction_theta_max 0.499 _diffrn_reflns_theta_full 26.99 _diffrn_measured_fraction_theta_full 0.499 _refine_diff_density_max 0.797 _refine_diff_density_min -0.517 _refine_diff_density_rms 0.133 #==================================END data_complex 4 _database_code_CSD 152794 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H17 Ag N5 O2.50' _chemical_formula_weight 379.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ORTHORHOMBIC _symmetry_space_group_name_H-M Aba2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1, z+1/2' '-x+1/2, y+1, z+1/2' _cell_length_a 16.139(9) _cell_length_b 14.005(6) _cell_length_c 12.626(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2854(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.74 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.56 _exptl_crystal_density_diffrn 1.765 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1528 _exptl_absorpt_coefficient_mu 1.426 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.4183 _exptl_absorpt_correction_T_max 0.5022 _exptl_absorpt_process_details '\y-scans (North et al., 1968)' _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 'Siemens R3m' _diffrn_measurement_method '\w scan' _diffrn_standards_number 2 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% none _diffrn_reflns_number 2292 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0202 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 30.00 _reflns_number_total 2156 _reflns_number_gt 1861 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V. 5.0 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+2.1039P] 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 0.0058(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 0.00(5) _refine_ls_number_reflns 2156 _refine_ls_number_parameters 191 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0401 _refine_ls_R_factor_gt 0.0327 _refine_ls_wR_factor_ref 0.0876 _refine_ls_wR_factor_gt 0.0834 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.775674(17) 0.93230(2) 0.99945(3) 0.03745(13) Uani 1 d . . . O1 O 0.6131(3) 0.9031(4) 1.0887(5) 0.0649(12) Uani 1 d . . . O2 O 0.6715(3) 0.8149(3) 0.9633(5) 0.0722(16) Uani 1 d . . . C1 C 0.6131(3) 0.8371(4) 1.0219(4) 0.0430(13) Uani 1 d . . . C2 C 0.5354(2) 0.7743(3) 1.0149(5) 0.0343(11) Uani 1 d . . . C3 C 0.4779(3) 0.7719(4) 1.0963(5) 0.0437(11) Uani 1 d . . . H3A H 0.4846 0.8114 1.1578 0.080 Uiso 1 d R . . C4 C 0.4117(3) 0.7105(4) 1.0873(5) 0.0471(12) Uani 1 d . . . H4A H 0.3726 0.7088 1.1446 0.080 Uiso 1 d R . . C5 C 0.4528(3) 0.6598(5) 0.9244(5) 0.0494(13) Uani 1 d . . . H5A H 0.4433 0.6213 0.8627 0.080 Uiso 1 d R . . C6 C 0.5217(3) 0.7183(4) 0.9269(5) 0.0431(11) Uani 1 d . . . H6A H 0.5597 0.7200 0.8684 0.080 Uiso 1 d R . . N1 N 0.3973(2) 0.6545(3) 1.0038(6) 0.0435(8) Uani 1 d . . . N2 N 0.7872(3) 1.0241(3) 1.1597(3) 0.0376(9) Uani 1 d . . . N3 N 0.8718(3) 1.1261(4) 1.2741(4) 0.0559(12) Uani 1 d . . . N4 N 0.7260(3) 1.1648(3) 1.2454(5) 0.0506(15) Uani 1 d . . . N5 N 0.7632(3) 1.0263(3) 1.3523(3) 0.0336(8) Uani 1 d . . . C7 C 0.8695(4) 1.0655(4) 1.1789(4) 0.0521(14) Uani 1 d . . . H7A H 0.9111 1.0167 1.1829 0.080 Uiso 1 d R . . H7B H 0.8821 1.1053 1.1191 0.080 Uiso 1 d R . . C8 C 0.8475(4) 1.0684(4) 1.3643(4) 0.0454(12) Uani 1 d . . . H8A H 0.8481 1.1074 1.4268 0.080 Uiso 1 d R . . H8B H 0.8874 1.0183 1.3737 0.080 Uiso 1 d R . . C9 C 0.7635(4) 0.9669(3) 1.2532(5) 0.0367(14) Uani 1 d . . . H9A H 0.7089 0.9411 1.2430 0.080 Uiso 1 d R . . H9B H 0.8013 0.9145 1.2611 0.080 Uiso 1 d R . . C10 C 0.7273(4) 1.1044(4) 1.1511(5) 0.0484(13) Uani 1 d . . . H10B H 0.7415 1.1419 1.0901 0.080 Uiso 1 d R . . H10A H 0.6727 1.0790 1.1404 0.080 Uiso 1 d R . . C11 C 0.8099(6) 1.2020(4) 1.2621(5) 0.0641(18) Uani 1 d . . . H11A H 0.8105 1.2410 1.3247 0.080 Uiso 1 d R . . H11B H 0.8252 1.2413 1.2030 0.080 Uiso 1 d R . . C12 C 0.7040(4) 1.1059(4) 1.3366(4) 0.0433(11) Uani 1 d . . . H12A H 0.6490 1.0811 1.3277 0.080 Uiso 1 d R . . H12B H 0.7043 1.1451 1.3990 0.080 Uiso 1 d R . . O1W O 0.5000 1.0000 1.2170(6) 0.0710(19) Uani 1 d S . . H1W H 0.533(8) 0.973(8) 1.164(11) 0.15(5) Uiso 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 0.03889(17) 0.04023(18) 0.03322(17) 0.0012(2) -0.0022(2) 0.00205(11) O1 0.053(2) 0.064(2) 0.077(3) -0.021(3) -0.004(2) -0.017(2) O2 0.048(2) 0.067(3) 0.102(4) -0.028(3) 0.026(2) -0.019(2) C1 0.042(2) 0.036(2) 0.051(4) 0.004(2) -0.004(2) -0.0042(17) C2 0.0348(17) 0.0322(17) 0.036(3) -0.0007(19) -0.0045(18) 0.0014(13) C3 0.050(3) 0.042(2) 0.039(3) -0.010(2) 0.003(2) -0.009(2) C4 0.045(2) 0.049(3) 0.047(3) -0.011(2) 0.012(2) -0.011(2) C5 0.038(2) 0.065(3) 0.045(3) -0.015(3) 0.003(2) -0.008(2) C6 0.036(2) 0.051(3) 0.042(3) -0.007(2) 0.0051(19) -0.001(2) N1 0.0375(16) 0.0475(18) 0.045(2) 0.000(3) 0.002(3) -0.0064(14) N2 0.046(2) 0.041(2) 0.0253(18) -0.0020(17) 0.0003(15) -0.0041(17) N3 0.064(3) 0.068(3) 0.036(2) -0.004(2) 0.003(2) -0.029(3) N4 0.085(5) 0.034(2) 0.032(2) 0.001(2) -0.005(3) 0.0060(19) N5 0.042(2) 0.036(2) 0.0230(17) 0.0001(15) 0.0016(15) -0.0015(15) C7 0.057(3) 0.070(4) 0.029(2) -0.004(2) 0.009(2) -0.020(3) C8 0.052(3) 0.055(3) 0.029(2) -0.002(2) -0.005(2) -0.013(2) C9 0.049(4) 0.0340(18) 0.0273(18) -0.003(3) 0.002(2) -0.0028(19) C10 0.074(4) 0.043(3) 0.029(2) 0.002(2) -0.007(2) 0.006(3) C11 0.114(6) 0.039(3) 0.039(3) 0.001(3) 0.004(4) -0.020(3) C12 0.061(3) 0.040(3) 0.029(2) -0.004(2) -0.003(2) 0.005(2) O1W 0.103(6) 0.063(4) 0.047(4) 0.000 0.000 0.015(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 N1 2.309(4) 3_565 ? Ag1 N5 2.361(4) 8_644 ? Ag1 O2 2.396(4) . ? Ag1 N2 2.404(4) . ? O1 C1 1.251(7) . ? O2 C1 1.239(7) . ? C1 C2 1.535(7) . ? C2 C6 1.377(8) . ? C2 C3 1.385(7) . ? C3 C4 1.377(7) . ? C4 N1 1.335(8) . ? C5 N1 1.346(8) . ? C5 C6 1.381(8) . ? N1 Ag1 2.309(4) 3_465 ? N2 C7 1.469(8) . ? N2 C9 1.477(8) . ? N2 C10 1.488(8) . ? N3 C8 1.451(7) . ? N3 C11 1.468(10) . ? N3 C7 1.472(7) . ? N4 C10 1.460(8) . ? N4 C12 1.461(8) . ? N4 C11 1.465(11) . ? N5 C12 1.482(7) . ? N5 C8 1.491(7) . ? N5 C9 1.503(7) . ? N5 Ag1 2.361(4) 8_645 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N5 122.5(2) 3_565 8_644 ? N1 Ag1 O2 103.88(16) 3_565 . ? N5 Ag1 O2 92.66(18) 8_644 . ? N1 Ag1 N2 101.3(2) 3_565 . ? N5 Ag1 N2 112.63(14) 8_644 . ? O2 Ag1 N2 125.58(16) . . ? C1 O2 Ag1 104.3(3) . . ? O2 C1 O1 126.1(5) . . ? O2 C1 C2 116.3(5) . . ? O1 C1 C2 117.5(5) . . ? C6 C2 C3 118.5(4) . . ? C6 C2 C1 120.3(5) . . ? C3 C2 C1 121.2(5) . . ? C4 C3 C2 118.3(5) . . ? N1 C4 C3 124.5(5) . . ? N1 C5 C6 123.4(5) . . ? C2 C6 C5 119.0(5) . . ? C4 N1 C5 116.1(4) . . ? C4 N1 Ag1 118.4(4) . 3_465 ? C5 N1 Ag1 125.3(4) . 3_465 ? C7 N2 C9 108.5(4) . . ? C7 N2 C10 107.5(5) . . ? C9 N2 C10 107.4(4) . . ? C7 N2 Ag1 114.8(3) . . ? C9 N2 Ag1 111.3(3) . . ? C10 N2 Ag1 107.0(3) . . ? C8 N3 C11 107.4(5) . . ? C8 N3 C7 108.3(4) . . ? C11 N3 C7 108.4(5) . . ? C10 N4 C12 108.6(4) . . ? C10 N4 C11 108.1(5) . . ? C12 N4 C11 108.2(5) . . ? C12 N5 C8 107.7(5) . . ? C12 N5 C9 107.9(4) . . ? C8 N5 C9 107.5(4) . . ? C12 N5 Ag1 110.7(3) . 8_645 ? C8 N5 Ag1 112.5(3) . 8_645 ? C9 N5 Ag1 110.4(3) . 8_645 ? N2 C7 N3 112.7(5) . . ? N3 C8 N5 112.9(4) . . ? N2 C9 N5 111.5(4) . . ? N4 C10 N2 112.8(4) . . ? N4 C11 N3 112.7(4) . . ? N4 C12 N5 112.0(5) . . ? 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 H1W O1 0.93(13) 1.88(12) 2.792(7) 165(12) . _diffrn_measured_fraction_theta_max 0.496 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.496 _refine_diff_density_max 0.642 _refine_diff_density_min -0.692 _refine_diff_density_rms 0.091 #==================================END data_complex 5 _database_code_CSD 152795 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H17 Ag N4 O2 S' _chemical_formula_weight 389.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.442(3) _cell_length_b 19.385(13) _cell_length_c 11.262(8) _cell_angle_alpha 90.00 _cell_angle_beta 100.94(2) _cell_angle_gamma 90.00 _cell_volume 1380.8(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.872 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 784 _exptl_absorpt_coefficient_mu 1.618 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.5498 _exptl_absorpt_correction_T_max 0.7380 _exptl_absorpt_process_details '\y-scans (North et al., 1968)' _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 'Siemens R3m' _diffrn_measurement_method '\w scan' _diffrn_standards_number 2 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% none _diffrn_reflns_number 3934 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_sigmaI/netI 0.0260 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.79 _diffrn_reflns_theta_max 28.98 _reflns_number_total 3645 _reflns_number_gt 2972 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1990)' _computing_structure_solution 'SHELXTL-Plus (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V.5.0 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+1.4155P] 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 0.0162(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3645 _refine_ls_number_parameters 182 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0514 _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_ref 0.1086 _refine_ls_wR_factor_gt 0.1015 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.37894(4) 0.540927(15) 0.60894(2) 0.03759(12) Uani 1 d . . . S1 S -0.54272(18) 0.63058(5) 0.36682(8) 0.0426(2) Uani 1 d . . . O1 O -0.3350(5) 0.60099(16) 0.4334(3) 0.0497(7) Uani 1 d . . . O2 O -0.7194(6) 0.58099(16) 0.3725(4) 0.0674(10) Uani 1 d . . . N1 N -0.6491(4) 0.55727(14) 0.7219(2) 0.0267(5) Uani 1 d . . . N2 N -0.7780(5) 0.64083(13) 0.8564(3) 0.0309(6) Uani 1 d . . . N3 N -1.0283(4) 0.56244(15) 0.7306(2) 0.0287(5) Uani 1 d . . . N4 N -0.7736(4) 0.51715(14) 0.9039(2) 0.0293(5) Uani 1 d . . . C1 C -0.6259(5) 0.62750(17) 0.7764(3) 0.0316(6) Uani 1 d . . . H1A H -0.6463 0.6612 0.7127 0.080 Uiso 1 d R . . H1B H -0.4848 0.6327 0.8218 0.080 Uiso 1 d R . . C2 C -0.8705(5) 0.55027(17) 0.6524(3) 0.0289(6) Uani 1 d . . . H2A H -0.8898 0.5048 0.6185 0.080 Uiso 1 d R . . H2B H -0.8933 0.5828 0.5869 0.080 Uiso 1 d R . . C3 C -0.6221(5) 0.50656(17) 0.8232(3) 0.0300(6) Uani 1 d . . . H3A H -0.4811 0.5103 0.8694 0.080 Uiso 1 d R . . H3B H -0.6391 0.4608 0.7903 0.080 Uiso 1 d R . . C4 C -0.9918(5) 0.63284(18) 0.7849(3) 0.0347(7) Uani 1 d . . . H4A H -1.0132 0.6665 0.7213 0.080 Uiso 1 d R . . H4B H -1.0935 0.6414 0.8355 0.080 Uiso 1 d R . . C5 C -0.7455(6) 0.58792(18) 0.9523(3) 0.0339(7) Uani 1 d . . . H5A H -0.8437 0.5957 1.0052 0.080 Uiso 1 d R . . H5B H -0.6052 0.5925 0.9990 0.080 Uiso 1 d R . . C6 C -0.9898(5) 0.51193(18) 0.8310(3) 0.0319(7) Uani 1 d . . . H6A H -1.0110 0.4662 0.7984 0.080 Uiso 1 d R . . H6B H -1.0909 0.5195 0.8823 0.080 Uiso 1 d R . . C7 C -0.5938(5) 0.69822(17) 0.4689(3) 0.0323(7) Uani 1 d . . . C8 C -0.4266(6) 0.7305(2) 0.5442(4) 0.0406(8) Uani 1 d . . . H8A H -0.2842 0.7162 0.5435 0.080 Uiso 1 d R . . C9 C -0.4649(8) 0.7831(2) 0.6212(4) 0.0505(10) Uani 1 d . . . H9A H -0.3488 0.8055 0.6730 0.080 Uiso 1 d R . . C10 C -0.6693(9) 0.8035(2) 0.6228(4) 0.0545(11) Uani 1 d . . . H10A H -0.6942 0.8395 0.6771 0.080 Uiso 1 d R . . C11 C -0.8373(7) 0.7726(2) 0.5468(4) 0.0499(10) Uani 1 d . . . H11A H -0.9789 0.7875 0.5481 0.080 Uiso 1 d R . . C12 C -0.8019(6) 0.71944(19) 0.4687(4) 0.0405(8) Uani 1 d . . . H12A H -0.9177 0.6978 0.4155 0.080 Uiso 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02559(15) 0.04987(19) 0.03714(17) 0.00312(11) 0.00554(10) 0.00024(11) S1 0.0565(6) 0.0399(5) 0.0307(4) -0.0002(4) 0.0059(4) 0.0107(4) O1 0.0475(16) 0.0547(17) 0.0492(16) 0.0047(13) 0.0148(13) 0.0159(13) O2 0.060(2) 0.0430(17) 0.094(3) -0.0243(17) 0.0009(19) -0.0014(15) N1 0.0203(11) 0.0306(13) 0.0294(13) 0.0019(10) 0.0053(10) -0.0002(9) N2 0.0334(14) 0.0246(12) 0.0355(14) 0.0000(10) 0.0086(11) -0.0025(10) N3 0.0220(12) 0.0335(13) 0.0301(13) 0.0019(11) 0.0041(10) 0.0002(10) N4 0.0285(13) 0.0308(13) 0.0277(13) 0.0047(10) 0.0035(10) -0.0022(10) C1 0.0271(14) 0.0302(15) 0.0375(16) 0.0035(13) 0.0059(12) -0.0050(12) C2 0.0227(14) 0.0393(17) 0.0241(13) 0.0000(12) 0.0029(11) -0.0021(12) C3 0.0268(15) 0.0315(15) 0.0304(15) 0.0023(12) 0.0020(12) 0.0032(12) C4 0.0256(15) 0.0349(17) 0.0442(18) 0.0019(14) 0.0084(13) 0.0058(13) C5 0.0365(17) 0.0370(17) 0.0277(15) -0.0035(13) 0.0050(13) -0.0041(13) C6 0.0296(16) 0.0373(17) 0.0300(15) 0.0025(13) 0.0085(12) -0.0073(13) C7 0.0369(17) 0.0293(15) 0.0298(15) 0.0035(12) 0.0040(13) 0.0009(13) C8 0.0379(19) 0.043(2) 0.0409(19) 0.0037(15) 0.0065(15) -0.0088(15) C9 0.062(3) 0.041(2) 0.046(2) -0.0046(17) 0.0071(19) -0.0203(19) C10 0.084(3) 0.0320(19) 0.053(2) -0.0032(17) 0.026(2) -0.001(2) C11 0.053(2) 0.0346(19) 0.067(3) 0.0091(18) 0.023(2) 0.0106(17) C12 0.0343(18) 0.0371(18) 0.048(2) 0.0051(15) 0.0017(15) 0.0034(14) _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 2.357(3) . ? Ag1 N1 2.364(3) . ? Ag1 N3 2.445(3) 1_655 ? Ag1 O2 2.446(4) 3_466 ? Ag1 Ag1 3.0852(15) 3_466 ? S1 O2 1.501(4) . ? S1 O1 1.517(3) . ? S1 C7 1.814(4) . ? O2 Ag1 2.446(4) 3_466 ? N1 C1 1.489(4) . ? N1 C3 1.491(4) . ? N1 C2 1.497(4) . ? N2 C4 1.466(4) . ? N2 C1 1.475(4) . ? N2 C5 1.475(4) . ? N3 C6 1.481(4) . ? N3 C2 1.485(4) . ? N3 C4 1.496(5) . ? N3 Ag1 2.445(3) 1_455 ? N4 C3 1.469(4) . ? N4 C5 1.475(4) . ? N4 C6 1.480(4) . ? C7 C8 1.388(5) . ? C7 C12 1.402(5) . ? C8 C9 1.390(6) . ? C9 C10 1.378(7) . ? C10 C11 1.383(7) . ? C11 C12 1.401(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 127.08(10) . . ? O1 Ag1 N3 98.09(10) . 1_655 ? N1 Ag1 N3 111.82(10) . 1_655 ? O1 Ag1 O2 118.60(12) . 3_466 ? N1 Ag1 O2 106.79(12) . 3_466 ? N3 Ag1 O2 85.42(11) 1_655 3_466 ? O1 Ag1 Ag1 73.14(9) . 3_466 ? N1 Ag1 Ag1 100.61(8) . 3_466 ? N3 Ag1 Ag1 143.83(7) 1_655 3_466 ? O2 Ag1 Ag1 69.80(9) 3_466 3_466 ? O2 S1 O1 110.0(2) . . ? O2 S1 C7 101.86(18) . . ? O1 S1 C7 102.09(17) . . ? S1 O1 Ag1 111.49(16) . . ? S1 O2 Ag1 115.87(19) . 3_466 ? C1 N1 C3 107.4(3) . . ? C1 N1 C2 108.0(2) . . ? C3 N1 C2 107.6(2) . . ? C1 N1 Ag1 108.51(18) . . ? C3 N1 Ag1 109.40(19) . . ? C2 N1 Ag1 115.60(19) . . ? C4 N2 C1 108.1(3) . . ? C4 N2 C5 108.5(3) . . ? C1 N2 C5 107.9(3) . . ? C6 N3 C2 108.3(3) . . ? C6 N3 C4 107.5(3) . . ? C2 N3 C4 108.4(2) . . ? C6 N3 Ag1 108.55(19) . 1_455 ? C2 N3 Ag1 107.70(19) . 1_455 ? C4 N3 Ag1 116.21(19) . 1_455 ? C3 N4 C5 108.0(3) . . ? C3 N4 C6 108.3(3) . . ? C5 N4 C6 107.8(3) . . ? N2 C1 N1 112.7(2) . . ? N3 C2 N1 111.5(3) . . ? N4 C3 N1 112.7(3) . . ? N2 C4 N3 112.3(3) . . ? N4 C5 N2 112.7(3) . . ? N4 C6 N3 112.4(3) . . ? C8 C7 C12 120.0(3) . . ? C8 C7 S1 120.0(3) . . ? C12 C7 S1 120.0(3) . . ? C7 C8 C9 120.2(4) . . ? C10 C9 C8 120.1(4) . . ? C9 C10 C11 120.3(4) . . ? C10 C11 C12 120.4(4) . . ? C11 C12 C7 119.0(4) . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 28.98 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 0.470 _refine_diff_density_min -0.650 _refine_diff_density_rms 0.105 #==================================END data_complex 6 _database_code_CSD 152796 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H36 Ag2 N8 O8' _chemical_formula_weight 684.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting TRICLINIC _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.563(2) _cell_length_b 9.187(6) _cell_length_c 10.553(5) _cell_angle_alpha 76.75(2) _cell_angle_beta 79.47(2) _cell_angle_gamma 87.49(2) _cell_volume 608.9(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour 'courless' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.24 _exptl_crystal_density_diffrn 1.866 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 346 _exptl_absorpt_coefficient_mu 1.666 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.5555 _exptl_absorpt_correction_T_max 0.6906 _exptl_absorpt_process_details '\y-scans (North et al., 1968)' _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 'Siemens R3m' _diffrn_measurement_method '\w scan' _diffrn_standards_number 2 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% none _diffrn_reflns_number 3243 _diffrn_reflns_av_R_equivalents 0.0123 _diffrn_reflns_av_sigmaI/netI 0.0455 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 29.00 _reflns_number_total 3230 _reflns_number_gt 2668 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V. 5.0 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0608P)^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 0.040(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3230 _refine_ls_number_parameters 155 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.1067 _refine_ls_wR_factor_gt 0.1010 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.13590(5) 0.05672(3) 0.37213(3) 0.03169(14) Uani 1 d . . . O1 O -0.1995(5) 0.2027(3) 0.5837(4) 0.0425(8) Uani 1 d . . . O2 O 0.1367(5) 0.2384(3) 0.5032(4) 0.0437(8) Uani 1 d . . . N1 N 0.4784(5) 0.1329(4) 0.2540(3) 0.0289(7) Uani 1 d . . . N2 N 0.7278(6) 0.1032(5) 0.0586(4) 0.0402(9) Uani 1 d . . . N3 N 0.8527(5) 0.1289(4) 0.2573(3) 0.0279(7) Uani 1 d . . . N4 N 0.6968(6) 0.3426(4) 0.1215(4) 0.0374(8) Uani 1 d . . . C1 C 0.5231(7) 0.0611(5) 0.1377(4) 0.0374(9) Uani 1 d . . . H1A H 0.4193 0.0909 0.0834 0.080 Uiso 1 d R . . H1B H 0.5167 -0.0456 0.1687 0.080 Uiso 1 d R . . C2 C 0.6411(6) 0.0879(4) 0.3345(4) 0.0299(8) Uani 1 d . . . H2A H 0.6159 0.1357 0.4079 0.080 Uiso 1 d R . . H2B H 0.6346 -0.0182 0.3694 0.080 Uiso 1 d R . . C3 C 0.4912(7) 0.2977(5) 0.2030(5) 0.0346(9) Uani 1 d . . . H3A H 0.4666 0.3459 0.2761 0.080 Uiso 1 d R . . H3B H 0.3856 0.3299 0.1505 0.080 Uiso 1 d R . . C4 C 0.8853(7) 0.0568(6) 0.1411(5) 0.0398(10) Uani 1 d . . . H4A H 0.8797 -0.0499 0.1728 0.080 Uiso 1 d R . . H4B H 1.0203 0.0822 0.0892 0.080 Uiso 1 d R . . C5 C 0.8544(7) 0.2932(5) 0.2059(5) 0.0360(9) Uani 1 d . . . H5A H 0.9893 0.3246 0.1568 0.080 Uiso 1 d R . . H5B H 0.8264 0.3404 0.2796 0.080 Uiso 1 d R . . C6 C 0.7353(8) 0.2666(6) 0.0110(4) 0.0470(12) Uani 1 d . . . H6A H 0.8690 0.2953 -0.0414 0.080 Uiso 1 d R . . H6B H 0.6330 0.2977 -0.0441 0.080 Uiso 1 d R . . C7 C -0.0404(7) 0.2833(4) 0.5460(4) 0.0329(8) Uani 1 d . . . C8 C -0.0667(8) 0.4466(5) 0.5550(5) 0.0459(12) Uani 1 d . . . H8A H -0.0361 0.4565 0.6382 0.080 Uiso 1 d R . . H8B H -0.2090 0.4747 0.5532 0.080 Uiso 1 d R . . O1W O 0.2512(6) 0.3358(4) 0.9113(4) 0.0590(10) Uani 1 d . . . H1WA H 0.2953 0.3432 0.8194 0.080 Uiso 1 d R . . H1WB H 0.2881 0.4380 0.9097 0.080 Uiso 1 d R . . O2W O 0.4146(6) 0.3232(5) 0.6491(4) 0.0649(11) Uani 1 d . . . H2WA H 0.3173 0.3335 0.5858 0.080 Uiso 1 d R . . H2WB H 0.5539 0.3081 0.5997 0.080 Uiso 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02525(18) 0.03043(18) 0.0392(2) -0.00933(12) -0.00320(11) -0.00069(10) O1 0.0372(17) 0.0251(14) 0.065(2) -0.0115(14) -0.0072(15) -0.0025(12) O2 0.0370(17) 0.0340(15) 0.065(2) -0.0248(15) -0.0063(15) 0.0040(13) N1 0.0213(15) 0.0342(17) 0.0322(17) -0.0104(14) -0.0037(13) -0.0004(12) N2 0.0307(19) 0.061(2) 0.0328(19) -0.0204(17) -0.0034(15) 0.0000(17) N3 0.0202(15) 0.0332(16) 0.0322(17) -0.0102(13) -0.0055(13) -0.0005(12) N4 0.0295(18) 0.0394(19) 0.039(2) 0.0009(15) -0.0069(15) -0.0048(15) C1 0.030(2) 0.051(3) 0.037(2) -0.0209(19) -0.0070(17) -0.0018(18) C2 0.0245(19) 0.0326(19) 0.0315(19) -0.0062(15) -0.0037(15) 0.0012(15) C3 0.029(2) 0.0309(19) 0.042(2) -0.0073(17) -0.0048(17) 0.0028(16) C4 0.029(2) 0.053(3) 0.044(2) -0.026(2) -0.0053(18) 0.0039(18) C5 0.025(2) 0.040(2) 0.042(2) -0.0062(18) -0.0080(17) -0.0067(16) C6 0.035(2) 0.073(3) 0.027(2) -0.001(2) -0.0039(18) -0.008(2) C7 0.036(2) 0.0253(17) 0.040(2) -0.0109(16) -0.0099(18) 0.0005(15) C8 0.047(3) 0.0231(19) 0.064(3) -0.018(2) 0.009(2) -0.0031(18) O1W 0.058(2) 0.047(2) 0.064(3) 0.0016(18) -0.0043(19) -0.0088(17) O2W 0.042(2) 0.084(3) 0.077(3) -0.035(2) -0.013(2) 0.009(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 O1 2.355(3) 2_556 ? Ag1 N3 2.390(3) 1_455 ? Ag1 O2 2.400(3) . ? Ag1 N1 2.411(3) . ? Ag1 Ag1 2.9437(11) 2_556 ? O1 C7 1.256(5) . ? O1 Ag1 2.355(3) 2_556 ? O2 C7 1.255(5) . ? O2 O2W 2.830(5) . ? N1 C2 1.472(5) . ? N1 C3 1.486(5) . ? N1 C1 1.499(5) . ? N2 C4 1.459(6) . ? N2 C1 1.463(6) . ? N2 C6 1.470(7) . ? N3 C5 1.483(5) . ? N3 C2 1.492(5) . ? N3 C4 1.501(5) . ? N3 Ag1 2.390(3) 1_655 ? N4 C6 1.469(7) . ? N4 C5 1.476(5) . ? N4 C3 1.481(5) . ? C7 C8 1.525(6) . ? C8 C8 1.503(9) 2_566 ? O1W O2W 2.805(6) . ? O1W N4 2.923(6) 2_666 ? O2W O1 2.754(5) 1_655 ? 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 N3 113.37(11) 2_556 1_455 ? O1 Ag1 O2 131.87(13) 2_556 . ? N3 Ag1 O2 104.53(11) 1_455 . ? O1 Ag1 N1 96.89(12) 2_556 . ? N3 Ag1 N1 117.42(12) 1_455 . ? O2 Ag1 N1 90.68(11) . . ? O1 Ag1 Ag1 76.38(9) 2_556 2_556 ? N3 Ag1 Ag1 93.54(9) 1_455 2_556 ? O2 Ag1 Ag1 72.65(9) . 2_556 ? N1 Ag1 Ag1 147.97(8) . 2_556 ? C7 O1 Ag1 115.1(3) . 2_556 ? C7 O2 Ag1 114.2(3) . . ? C7 O2 O2W 107.3(3) . . ? Ag1 O2 O2W 135.84(16) . . ? C2 N1 C3 107.8(3) . . ? C2 N1 C1 108.5(3) . . ? C3 N1 C1 108.0(3) . . ? C2 N1 Ag1 113.3(2) . . ? C3 N1 Ag1 111.5(2) . . ? C1 N1 Ag1 107.6(2) . . ? C4 N2 C1 109.3(4) . . ? C4 N2 C6 109.0(4) . . ? C1 N2 C6 108.8(4) . . ? C5 N3 C2 107.1(3) . . ? C5 N3 C4 107.9(3) . . ? C2 N3 C4 107.8(3) . . ? C5 N3 Ag1 109.7(2) . 1_655 ? C2 N3 Ag1 116.5(2) . 1_655 ? C4 N3 Ag1 107.4(2) . 1_655 ? C6 N4 C5 108.8(4) . . ? C6 N4 C3 109.3(3) . . ? C5 N4 C3 107.7(3) . . ? N2 C1 N1 111.4(3) . . ? N1 C2 N3 112.3(3) . . ? N4 C3 N1 111.2(3) . . ? N2 C4 N3 111.6(3) . . ? N4 C5 N3 112.1(3) . . ? N4 C6 N2 111.4(4) . . ? O2 C7 O1 124.7(4) . . ? O2 C7 C8 118.5(4) . . ? O1 C7 C8 116.8(4) . . ? C8 C8 C7 114.1(5) 2_566 . ? O2W O1W N4 96.91(16) . 2_666 ? O1 O2W O1W 121.14(19) 1_655 . ? O1 O2W O2 109.96(17) 1_655 . ? O1W O2W O2 116.35(18) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.742 _refine_diff_density_min -0.563 _refine_diff_density_rms 0.147 #_eof #End of Crystallographic Information File