# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Long-guan Zhu' _publ_contact_author_email CHEZLG@ZJU.EDU.CN _publ_section_title ; Diverse structural assemblies and variable conductivities of silver-hexamethylenetetramine coordination polymers with 2-, 3-, and 4-sulfobenzoate ligands ; loop_ _publ_author_name 'Long-guan Zhu.' 'Xiao-Feng Zheng.' # Attachment 'cif-data.cif' data_3-sb-complex-2 _database_code_depnum_ccdc_archive 'CCDC 761169' #TrackingRef 'cif-data.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H36 Ag4 N8 O12 S2, 2(H2 O)' _chemical_formula_sum 'C26 H40 Ag4 N8 O14 S2' _chemical_formula_weight 1184.26 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 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 12.8954(10) _cell_length_b 12.1734(9) _cell_length_c 22.9113(17) _cell_angle_alpha 90.00 _cell_angle_beta 96.4990(10) _cell_angle_gamma 90.00 _cell_volume 3573.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 8333 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 28.04 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.201 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2336 _exptl_absorpt_coefficient_mu 2.355 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.687 _exptl_absorpt_correction_T_max 0.801 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 APEX area-detector diffractometer' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 18203 _diffrn_reflns_av_R_equivalents 0.0446 _diffrn_reflns_av_sigmaI/netI 0.0591 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 25.04 _reflns_number_total 6233 _reflns_number_gt 5642 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SMART (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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^)+(0.0496P)^2^+244.7464P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6233 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1099 _refine_ls_R_factor_gt 0.1050 _refine_ls_wR_factor_ref 0.2709 _refine_ls_wR_factor_gt 0.2686 _refine_ls_goodness_of_fit_ref 1.189 _refine_ls_restrained_S_all 1.189 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean <0.001 # start Validation Reply Form _vrf_PLAT306_3-sb-complex-2 ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W RESPONSE: the reliable coordinates for water H atoms in this complex could not be determined. ; # end Validation Reply Form 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 0.28383(10) 0.52620(11) 0.44386(6) 0.0262(3) Uani 1 1 d . . . Ag2 Ag 0.21439(10) 0.48786(11) 0.55750(6) 0.0271(4) Uani 1 1 d . . . Ag3 Ag 0.01605(13) 0.32009(11) 0.23254(6) 0.0346(4) Uani 1 1 d . . . Ag4 Ag 0.49706(13) 0.73513(13) 0.74239(7) 0.0391(4) Uani 1 1 d . . . S1 S 0.2636(4) -0.0374(4) 0.3306(2) 0.0304(10) Uani 1 1 d . . . S2 S 0.2308(3) 1.0535(3) 0.6729(2) 0.0259(9) Uani 1 1 d . . . O1 O 0.2886(11) 0.3362(11) 0.4574(7) 0.040(3) Uani 1 1 d . . . O2 O 0.1493(11) 0.3380(11) 0.5059(6) 0.040(3) Uani 1 1 d . . . O3 O 0.2594(11) 0.0347(11) 0.2790(6) 0.038(3) Uani 1 1 d . . . O4 O 0.3679(13) -0.0502(14) 0.3573(7) 0.056(4) Uani 1 1 d . . . O5 O 0.2085(15) -0.1396(12) 0.3159(8) 0.060(5) Uani 1 1 d . . . O6 O 0.1897(12) 0.6758(12) 0.5457(7) 0.046(4) Uani 1 1 d . . . O7 O 0.3219(12) 0.6839(12) 0.4928(7) 0.047(4) Uani 1 1 d . . . O8 O 0.3068(12) 1.1410(12) 0.6906(6) 0.043(4) Uani 1 1 d . . . O9 O 0.2353(13) 0.9665(12) 0.7164(6) 0.045(4) Uani 1 1 d . . . O10 O 0.1275(11) 1.0973(14) 0.6586(7) 0.049(4) Uani 1 1 d . . . O1W O 0.4788(18) 0.243(2) 0.4633(13) 0.110(9) Uani 1 1 d . . . O2W O 0.2105(13) 0.2574(12) 0.2790(6) 0.048(4) Uani 1 1 d . . . O3W O 0.2905(12) 0.7453(11) 0.7255(6) 0.043(3) Uani 1 1 d . . . O4W O 0.5100(13) 0.8519(13) 0.6468(7) 0.054(4) Uani 1 1 d . . . N1 N 0.1152(11) 0.5403(11) 0.3842(6) 0.021(3) Uani 1 1 d . . . N2 N 0.0116(10) 0.4560(10) 0.2997(6) 0.018(3) Uani 1 1 d . . . N3 N 0.0056(11) 0.6554(12) 0.3143(6) 0.024(3) Uani 1 1 d . . . N4 N -0.0739(11) 0.5320(11) 0.3805(6) 0.021(3) Uani 1 1 d . . . N5 N 0.3828(11) 0.4743(11) 0.6157(6) 0.024(3) Uani 1 1 d . . . N6 N 0.4931(10) 0.5767(11) 0.6899(6) 0.019(3) Uani 1 1 d . . . N7 N 0.5729(10) 0.4703(11) 0.6167(6) 0.020(3) Uani 1 1 d . . . N8 N 0.4897(12) 0.3770(12) 0.6935(7) 0.029(3) Uani 1 1 d . . . C1 C 0.2034(14) 0.2946(14) 0.4711(8) 0.028(4) Uani 1 1 d . . . C2 C 0.1688(14) 0.1873(15) 0.4440(8) 0.029(4) Uani 1 1 d . . . C3 C 0.2264(13) 0.1323(13) 0.4057(7) 0.022(3) Uani 1 1 d . . . H3 H 0.2895 0.1612 0.3967 0.026 Uiso 1 1 calc R . . C4 C 0.1890(14) 0.0321(15) 0.3802(8) 0.028(4) Uani 1 1 d . . . C5 C 0.0968(18) -0.0108(17) 0.3948(9) 0.042(5) Uani 1 1 d . . . H5 H 0.0735 -0.0782 0.3794 0.050 Uiso 1 1 calc R . . C6 C 0.038(2) 0.0452(19) 0.4324(12) 0.059(7) Uani 1 1 d . . . H6 H -0.0251 0.0159 0.4414 0.070 Uiso 1 1 calc R . . C7 C 0.0723(17) 0.1429(19) 0.4559(9) 0.044(5) Uani 1 1 d . . . H7 H 0.0317 0.1810 0.4801 0.053 Uiso 1 1 calc R . . C8 C 0.2576(17) 0.7262(17) 0.5251(8) 0.038(5) Uani 1 1 d . . . C9 C 0.2774(17) 0.8447(16) 0.5398(9) 0.037(5) Uani 1 1 d . . . C10 C 0.2440(14) 0.8897(13) 0.5900(7) 0.024(4) Uani 1 1 d . . . H10 H 0.2032 0.8475 0.6124 0.029 Uiso 1 1 calc R . . C11 C 0.2703(14) 0.9973(13) 0.6077(7) 0.025(4) Uani 1 1 d . . . C12 C 0.3299(17) 1.0612(17) 0.5739(9) 0.038(5) Uani 1 1 d . . . H12 H 0.3500 1.1320 0.5855 0.046 Uiso 1 1 calc R . . C13 C 0.3588(18) 1.0164(17) 0.5221(9) 0.042(5) Uani 1 1 d . . . H13 H 0.3941 1.0600 0.4974 0.050 Uiso 1 1 calc R . . C14 C 0.3364(19) 0.9098(16) 0.5067(9) 0.042(5) Uani 1 1 d . . . H14 H 0.3612 0.8805 0.4734 0.050 Uiso 1 1 calc R . . C15 C 0.1057(13) 0.6478(14) 0.3542(8) 0.026(4) Uani 1 1 d . . . H15A H 0.1641 0.6578 0.3315 0.031 Uiso 1 1 calc R . . H15B H 0.1082 0.7060 0.3832 0.031 Uiso 1 1 calc R . . C16 C 0.1094(12) 0.4526(14) 0.3383(8) 0.024(4) Uani 1 1 d . . . H16A H 0.1672 0.4614 0.3150 0.029 Uiso 1 1 calc R . . H16B H 0.1164 0.3814 0.3573 0.029 Uiso 1 1 calc R . . C17 C 0.0240(13) 0.5259(13) 0.4187(7) 0.023(4) Uani 1 1 d . . . H17A H 0.0290 0.4552 0.4384 0.028 Uiso 1 1 calc R . . H17B H 0.0254 0.5827 0.4485 0.028 Uiso 1 1 calc R . . C18 C 0.0026(14) 0.5677(13) 0.2704(8) 0.026(4) Uani 1 1 d . . . H18B H 0.0595 0.5774 0.2465 0.032 Uiso 1 1 calc R . . H18A H -0.0625 0.5718 0.2447 0.032 Uiso 1 1 calc R . . C19 C -0.0812(12) 0.6397(15) 0.3514(7) 0.023(4) Uani 1 1 d . . . H19A H -0.0784 0.6972 0.3809 0.028 Uiso 1 1 calc R . . H19B H -0.1476 0.6455 0.3270 0.028 Uiso 1 1 calc R . . C20 C -0.0772(14) 0.4442(14) 0.3357(8) 0.027(4) Uani 1 1 d . . . H20A H -0.1426 0.4482 0.3104 0.033 Uiso 1 1 calc R . . H20B H -0.0734 0.3731 0.3549 0.033 Uiso 1 1 calc R . . C21 C 0.3907(13) 0.5755(15) 0.6505(7) 0.026(4) Uani 1 1 d . . . H21A H 0.3331 0.5798 0.6741 0.032 Uiso 1 1 calc R . . H21B H 0.3870 0.6387 0.6245 0.032 Uiso 1 1 calc R . . C22 C 0.4723(14) 0.4704(14) 0.5790(8) 0.027(4) Uani 1 1 d . . . H22A H 0.4669 0.4046 0.5549 0.032 Uiso 1 1 calc R . . H22B H 0.4690 0.5335 0.5530 0.032 Uiso 1 1 calc R . . C23 C 0.3905(13) 0.3781(13) 0.6553(7) 0.021(3) Uani 1 1 d . . . H23A H 0.3332 0.3796 0.6793 0.025 Uiso 1 1 calc R . . H23B H 0.3845 0.3114 0.6320 0.025 Uiso 1 1 calc R . . C24 C 0.5798(12) 0.5721(13) 0.6536(7) 0.018(3) Uani 1 1 d . . . H24A H 0.6456 0.5729 0.6787 0.022 Uiso 1 1 calc R . . H24B H 0.5776 0.6363 0.6283 0.022 Uiso 1 1 calc R . . C25 C 0.4978(13) 0.4790(13) 0.7291(6) 0.020(3) Uani 1 1 d . . . H25A H 0.5632 0.4792 0.7547 0.023 Uiso 1 1 calc R . . H25B H 0.4411 0.4819 0.7535 0.023 Uiso 1 1 calc R . . C26 C 0.5773(13) 0.3742(13) 0.6551(8) 0.023(4) Uani 1 1 d . . . H26A H 0.6438 0.3727 0.6796 0.027 Uiso 1 1 calc R . . H26B H 0.5719 0.3079 0.6315 0.027 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0268(7) 0.0243(7) 0.0284(7) -0.0054(5) 0.0075(5) -0.0045(5) Ag2 0.0291(7) 0.0261(7) 0.0272(7) -0.0046(5) 0.0086(5) -0.0064(5) Ag3 0.0499(9) 0.0219(7) 0.0325(8) -0.0118(6) 0.0074(6) -0.0032(6) Ag4 0.0455(9) 0.0290(8) 0.0434(9) -0.0212(7) 0.0075(7) -0.0040(6) S1 0.039(3) 0.021(2) 0.034(2) -0.0052(18) 0.011(2) -0.0059(19) S2 0.029(2) 0.018(2) 0.032(2) -0.0058(17) 0.0059(18) 0.0015(17) O1 0.036(7) 0.032(7) 0.056(9) -0.011(7) 0.013(7) -0.017(6) O2 0.047(8) 0.038(8) 0.037(8) -0.018(6) 0.013(7) -0.001(7) O3 0.043(8) 0.036(8) 0.036(7) -0.005(6) 0.009(6) 0.002(6) O4 0.047(9) 0.060(11) 0.060(10) 0.004(8) 0.001(8) 0.012(8) O5 0.089(13) 0.033(8) 0.067(11) -0.026(8) 0.045(10) -0.021(8) O6 0.056(9) 0.031(8) 0.054(9) 0.001(7) 0.017(8) 0.000(7) O7 0.060(10) 0.032(8) 0.055(9) -0.023(7) 0.028(8) -0.014(7) O8 0.051(9) 0.036(8) 0.044(8) -0.014(7) 0.010(7) -0.013(7) O9 0.065(10) 0.039(8) 0.035(8) -0.005(6) 0.018(7) 0.005(7) O10 0.038(8) 0.063(10) 0.046(9) -0.020(8) 0.002(7) 0.018(7) O1W 0.072(15) 0.102(19) 0.15(2) -0.008(18) -0.009(15) 0.013(14) O2W 0.069(10) 0.038(8) 0.040(8) -0.001(7) 0.014(7) 0.014(8) O3W 0.051(9) 0.031(7) 0.049(9) 0.002(6) 0.018(7) 0.007(7) O4W 0.064(11) 0.043(9) 0.054(10) -0.008(8) 0.003(8) -0.017(8) N1 0.024(7) 0.016(7) 0.025(7) 0.000(6) 0.007(6) 0.002(6) N2 0.026(7) 0.007(6) 0.021(7) -0.003(5) -0.003(6) -0.001(5) N3 0.022(7) 0.021(7) 0.029(8) 0.000(6) 0.000(6) -0.006(6) N4 0.024(7) 0.020(7) 0.019(7) 0.002(6) 0.007(6) 0.001(6) N5 0.024(7) 0.017(7) 0.032(8) -0.001(6) 0.003(6) -0.004(6) N6 0.014(6) 0.017(7) 0.026(7) 0.001(6) 0.004(5) -0.003(5) N7 0.021(7) 0.014(6) 0.025(7) -0.009(6) 0.005(6) -0.003(5) N8 0.037(9) 0.016(7) 0.037(9) 0.001(6) 0.016(7) -0.006(6) C1 0.035(10) 0.022(9) 0.025(9) 0.003(7) -0.001(8) 0.002(8) C2 0.033(10) 0.026(9) 0.031(9) -0.013(8) 0.011(8) -0.013(8) C3 0.028(9) 0.018(8) 0.020(8) 0.001(7) 0.002(7) -0.004(7) C4 0.033(10) 0.026(9) 0.024(9) 0.003(7) 0.000(7) -0.005(8) C5 0.058(13) 0.032(11) 0.037(11) 0.002(9) 0.013(10) -0.010(10) C6 0.066(16) 0.039(13) 0.078(17) -0.036(12) 0.039(14) -0.032(12) C7 0.044(12) 0.050(13) 0.043(12) -0.025(10) 0.024(10) -0.016(10) C8 0.054(13) 0.030(10) 0.028(10) 0.003(8) -0.003(9) 0.002(10) C9 0.056(13) 0.023(10) 0.033(10) 0.000(8) 0.008(9) -0.003(9) C10 0.035(10) 0.013(8) 0.025(9) -0.004(7) 0.006(7) -0.004(7) C11 0.034(9) 0.014(8) 0.024(8) -0.008(7) -0.007(7) 0.001(7) C12 0.053(13) 0.027(10) 0.036(11) -0.003(8) 0.012(9) -0.008(9) C13 0.056(13) 0.034(11) 0.038(11) -0.001(9) 0.016(10) -0.013(10) C14 0.070(15) 0.030(10) 0.026(10) -0.003(8) 0.009(10) 0.011(10) C15 0.026(9) 0.024(9) 0.029(9) 0.004(7) 0.006(7) -0.008(7) C16 0.017(8) 0.023(9) 0.034(9) 0.008(7) 0.010(7) 0.007(7) C17 0.029(9) 0.008(7) 0.030(9) 0.001(7) -0.007(7) -0.003(6) C18 0.025(9) 0.015(8) 0.040(10) -0.006(7) 0.010(8) -0.002(7) C19 0.013(7) 0.036(10) 0.022(8) 0.000(7) 0.011(6) -0.005(7) C20 0.034(10) 0.022(9) 0.026(9) -0.003(7) 0.007(8) -0.011(7) C21 0.020(8) 0.036(10) 0.023(8) -0.004(8) 0.005(7) 0.006(7) C22 0.041(10) 0.014(8) 0.028(9) -0.008(7) 0.012(8) -0.002(7) C23 0.027(9) 0.013(7) 0.024(8) 0.001(6) 0.004(7) -0.001(6) C24 0.023(8) 0.016(8) 0.015(7) -0.001(6) 0.004(6) -0.009(6) C25 0.027(8) 0.023(8) 0.009(7) 0.005(6) 0.006(6) -0.003(7) C26 0.019(8) 0.016(8) 0.035(9) 0.004(7) 0.008(7) -0.007(6) _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 O7 2.249(13) . ? Ag1 O1 2.333(14) . ? Ag1 N7 2.432(13) 3_666 ? Ag1 N1 2.439(14) . ? Ag1 Ag2 2.8856(19) . ? Ag2 O2 2.281(13) . ? Ag2 O6 2.322(15) . ? Ag2 N5 2.422(14) . ? Ag2 N4 2.436(13) 3_566 ? Ag3 N2 2.264(12) . ? Ag3 N3 2.276(14) 2_545 ? Ag3 O10 2.550(14) 4_575 ? Ag3 O2W 2.720(16) . ? Ag4 N8 2.261(15) 2_656 ? Ag4 N6 2.271(13) . ? Ag4 O4W 2.632(17) . ? Ag4 O3W 2.651(15) . ? S1 O4 1.421(17) . ? S1 O5 1.453(15) . ? S1 O3 1.468(15) . ? S1 C4 1.784(19) . ? S2 O10 1.437(15) . ? S2 O9 1.450(15) . ? S2 O8 1.473(14) . ? S2 C11 1.769(17) . ? O1 C1 1.28(2) . ? O2 C1 1.24(2) . ? O6 C8 1.21(3) . ? O7 C8 1.28(2) . ? O10 Ag3 2.550(14) 4_576 ? N1 C15 1.48(2) . ? N1 C16 1.50(2) . ? N1 C17 1.50(2) . ? N2 C16 1.46(2) . ? N2 C20 1.49(2) . ? N2 C18 1.51(2) . ? N3 C18 1.46(2) . ? N3 C19 1.49(2) . ? N3 C15 1.50(2) . ? N3 Ag3 2.276(14) 2 ? N4 C17 1.45(2) . ? N4 C19 1.47(2) . ? N4 C20 1.48(2) . ? N4 Ag2 2.436(13) 3_566 ? N5 C21 1.46(2) . ? N5 C23 1.48(2) . ? N5 C22 1.51(2) . ? N6 C24 1.469(19) . ? N6 C25 1.49(2) . ? N6 C21 1.51(2) . ? N7 C26 1.46(2) . ? N7 C22 1.48(2) . ? N7 C24 1.497(19) . ? N7 Ag1 2.432(13) 3_666 ? N8 C23 1.47(2) . ? N8 C25 1.48(2) . ? N8 C26 1.51(2) . ? N8 Ag4 2.261(15) 2_646 ? C1 C2 1.49(2) . ? C2 C3 1.38(2) . ? C2 C7 1.41(3) . ? C3 C4 1.41(2) . ? C3 H3 0.9300 . ? C4 C5 1.37(3) . ? C5 C6 1.39(3) . ? C5 H5 0.9300 . ? C6 C7 1.36(3) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.50(3) . ? C9 C14 1.38(3) . ? C9 C10 1.38(3) . ? C10 C11 1.40(2) . ? C10 H10 0.9300 . ? C11 C12 1.39(3) . ? C12 C13 1.39(3) . ? C12 H12 0.9300 . ? C13 C14 1.37(3) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18B 0.9700 . ? C18 H18A 0.9700 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? 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 O7 Ag1 O1 141.1(6) . . ? O7 Ag1 N7 97.6(5) . 3_666 ? O1 Ag1 N7 94.7(5) . 3_666 ? O7 Ag1 N1 110.4(5) . . ? O1 Ag1 N1 98.8(5) . . ? N7 Ag1 N1 111.5(4) 3_666 . ? O7 Ag1 Ag2 76.2(4) . . ? O1 Ag1 Ag2 74.1(4) . . ? N7 Ag1 Ag2 148.3(3) 3_666 . ? N1 Ag1 Ag2 99.7(3) . . ? O2 Ag2 O6 133.7(6) . . ? O2 Ag2 N5 119.0(5) . . ? O6 Ag2 N5 103.5(5) . . ? O2 Ag2 N4 88.2(5) . 3_566 ? O6 Ag2 N4 93.7(5) . 3_566 ? N5 Ag2 N4 110.6(5) . 3_566 ? O2 Ag2 Ag1 78.2(3) . . ? O6 Ag2 Ag1 77.8(4) . . ? N5 Ag2 Ag1 99.1(3) . . ? N4 Ag2 Ag1 150.3(3) 3_566 . ? N2 Ag3 N3 162.3(5) . 2_545 ? N2 Ag3 O10 102.8(5) . 4_575 ? N3 Ag3 O10 94.8(5) 2_545 4_575 ? N2 Ag3 O2W 91.9(5) . . ? N3 Ag3 O2W 89.8(5) 2_545 . ? O10 Ag3 O2W 78.8(5) 4_575 . ? N8 Ag4 N6 171.3(5) 2_656 . ? N8 Ag4 O4W 96.9(5) 2_656 . ? N6 Ag4 O4W 91.0(5) . . ? N8 Ag4 O3W 93.4(5) 2_656 . ? N6 Ag4 O3W 90.0(4) . . ? O4W Ag4 O3W 90.6(5) . . ? O4 S1 O5 114.9(11) . . ? O4 S1 O3 111.0(9) . . ? O5 S1 O3 110.6(10) . . ? O4 S1 C4 109.3(9) . . ? O5 S1 C4 105.6(9) . . ? O3 S1 C4 104.8(8) . . ? O10 S2 O9 113.1(10) . . ? O10 S2 O8 111.4(10) . . ? O9 S2 O8 111.4(9) . . ? O10 S2 C11 107.4(8) . . ? O9 S2 C11 107.8(8) . . ? O8 S2 C11 105.4(8) . . ? C1 O1 Ag1 114.5(12) . . ? C1 O2 Ag2 118.3(12) . . ? C8 O6 Ag2 116.7(14) . . ? C8 O7 Ag1 120.9(13) . . ? S2 O10 Ag3 124.9(8) . 4_576 ? C15 N1 C16 108.0(13) . . ? C15 N1 C17 108.7(12) . . ? C16 N1 C17 107.9(12) . . ? C15 N1 Ag1 110.2(10) . . ? C16 N1 Ag1 108.3(9) . . ? C17 N1 Ag1 113.5(9) . . ? C16 N2 C20 109.0(13) . . ? C16 N2 C18 108.3(12) . . ? C20 N2 C18 107.8(13) . . ? C16 N2 Ag3 107.8(10) . . ? C20 N2 Ag3 112.7(9) . . ? C18 N2 Ag3 111.2(9) . . ? C18 N3 C19 109.5(13) . . ? C18 N3 C15 109.2(14) . . ? C19 N3 C15 107.1(13) . . ? C18 N3 Ag3 109.1(10) . 2 ? C19 N3 Ag3 108.7(10) . 2 ? C15 N3 Ag3 113.2(10) . 2 ? C17 N4 C19 109.0(13) . . ? C17 N4 C20 109.6(13) . . ? C19 N4 C20 109.5(13) . . ? C17 N4 Ag2 107.2(10) . 3_566 ? C19 N4 Ag2 109.8(9) . 3_566 ? C20 N4 Ag2 111.6(10) . 3_566 ? C21 N5 C23 109.8(13) . . ? C21 N5 C22 108.7(13) . . ? C23 N5 C22 108.4(13) . . ? C21 N5 Ag2 104.2(10) . . ? C23 N5 Ag2 112.7(10) . . ? C22 N5 Ag2 113.0(10) . . ? C24 N6 C25 109.3(12) . . ? C24 N6 C21 109.2(12) . . ? C25 N6 C21 109.1(13) . . ? C24 N6 Ag4 111.1(9) . . ? C25 N6 Ag4 111.2(9) . . ? C21 N6 Ag4 106.8(10) . . ? C26 N7 C22 108.9(13) . . ? C26 N7 C24 109.1(12) . . ? C22 N7 C24 108.8(12) . . ? C26 N7 Ag1 112.2(9) . 3_666 ? C22 N7 Ag1 109.9(9) . 3_666 ? C24 N7 Ag1 107.9(9) . 3_666 ? C23 N8 C25 108.9(13) . . ? C23 N8 C26 108.2(13) . . ? C25 N8 C26 109.2(13) . . ? C23 N8 Ag4 113.1(10) . 2_646 ? C25 N8 Ag4 106.7(10) . 2_646 ? C26 N8 Ag4 110.8(10) . 2_646 ? O2 C1 O1 123.5(17) . . ? O2 C1 C2 118.6(16) . . ? O1 C1 C2 117.9(16) . . ? C3 C2 C7 119.0(16) . . ? C3 C2 C1 122.1(16) . . ? C7 C2 C1 118.9(16) . . ? C2 C3 C4 119.8(16) . . ? C2 C3 H3 120.1 . . ? C4 C3 H3 120.1 . . ? C5 C4 C3 119.4(17) . . ? C5 C4 S1 121.3(15) . . ? C3 C4 S1 119.3(13) . . ? C4 C5 C6 121.0(19) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C7 C6 C5 120(2) . . ? C7 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? C6 C7 C2 121.0(19) . . ? C6 C7 H7 119.5 . . ? C2 C7 H7 119.5 . . ? O6 C8 O7 124.5(19) . . ? O6 C8 C9 120.9(19) . . ? O7 C8 C9 114.4(19) . . ? C14 C9 C10 118.1(17) . . ? C14 C9 C8 121.2(18) . . ? C10 C9 C8 120.4(17) . . ? C9 C10 C11 121.4(17) . . ? C9 C10 H10 119.3 . . ? C11 C10 H10 119.3 . . ? C12 C11 C10 119.5(16) . . ? C12 C11 S2 119.0(13) . . ? C10 C11 S2 121.5(14) . . ? C11 C12 C13 118.2(18) . . ? C11 C12 H12 120.9 . . ? C13 C12 H12 120.9 . . ? C14 C13 C12 121.4(19) . . ? C14 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? C13 C14 C9 121.0(19) . . ? C13 C14 H14 119.5 . . ? C9 C14 H14 119.5 . . ? N1 C15 N3 111.1(13) . . ? N1 C15 H15A 109.4 . . ? N3 C15 H15A 109.4 . . ? N1 C15 H15B 109.4 . . ? N3 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? N2 C16 N1 112.2(13) . . ? N2 C16 H16A 109.2 . . ? N1 C16 H16A 109.2 . . ? N2 C16 H16B 109.2 . . ? N1 C16 H16B 109.2 . . ? H16A C16 H16B 107.9 . . ? N4 C17 N1 110.9(13) . . ? N4 C17 H17A 109.5 . . ? N1 C17 H17A 109.5 . . ? N4 C17 H17B 109.5 . . ? N1 C17 H17B 109.5 . . ? H17A C17 H17B 108.1 . . ? N3 C18 N2 110.8(14) . . ? N3 C18 H18B 109.5 . . ? N2 C18 H18B 109.5 . . ? N3 C18 H18A 109.5 . . ? N2 C18 H18A 109.5 . . ? H18B C18 H18A 108.1 . . ? N4 C19 N3 111.0(13) . . ? N4 C19 H19A 109.4 . . ? N3 C19 H19A 109.4 . . ? N4 C19 H19B 109.4 . . ? N3 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? N4 C20 N2 110.6(13) . . ? N4 C20 H20A 109.5 . . ? N2 C20 H20A 109.5 . . ? N4 C20 H20B 109.5 . . ? N2 C20 H20B 109.5 . . ? H20A C20 H20B 108.1 . . ? N5 C21 N6 109.6(13) . . ? N5 C21 H21A 109.8 . . ? N6 C21 H21A 109.8 . . ? N5 C21 H21B 109.8 . . ? N6 C21 H21B 109.8 . . ? H21A C21 H21B 108.2 . . ? N7 C22 N5 110.6(13) . . ? N7 C22 H22A 109.5 . . ? N5 C22 H22A 109.5 . . ? N7 C22 H22B 109.5 . . ? N5 C22 H22B 109.5 . . ? H22A C22 H22B 108.1 . . ? N8 C23 N5 111.6(13) . . ? N8 C23 H23A 109.3 . . ? N5 C23 H23A 109.3 . . ? N8 C23 H23B 109.3 . . ? N5 C23 H23B 109.3 . . ? H23A C23 H23B 108.0 . . ? N6 C24 N7 110.6(12) . . ? N6 C24 H24A 109.5 . . ? N7 C24 H24A 109.5 . . ? N6 C24 H24B 109.5 . . ? N7 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? N8 C25 N6 109.9(12) . . ? N8 C25 H25A 109.7 . . ? N6 C25 H25A 109.7 . . ? N8 C25 H25B 109.7 . . ? N6 C25 H25B 109.7 . . ? H25A C25 H25B 108.2 . . ? N7 C26 N8 110.7(13) . . ? N7 C26 H26A 109.5 . . ? N8 C26 H26A 109.5 . . ? N7 C26 H26B 109.5 . . ? N8 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O7 Ag1 Ag2 O2 170.9(6) . . . . ? O1 Ag1 Ag2 O2 -34.4(5) . . . . ? N7 Ag1 Ag2 O2 -107.1(7) 3_666 . . . ? N1 Ag1 Ag2 O2 62.1(5) . . . . ? O7 Ag1 Ag2 O6 30.9(6) . . . . ? O1 Ag1 Ag2 O6 -174.4(5) . . . . ? N7 Ag1 Ag2 O6 112.9(7) 3_666 . . . ? N1 Ag1 Ag2 O6 -78.0(5) . . . . ? O7 Ag1 Ag2 N5 -71.1(6) . . . . ? O1 Ag1 Ag2 N5 83.6(5) . . . . ? N7 Ag1 Ag2 N5 10.9(7) 3_666 . . . ? N1 Ag1 Ag2 N5 -180.0(5) . . . . ? O7 Ag1 Ag2 N4 106.5(8) . . . 3_566 ? O1 Ag1 Ag2 N4 -98.8(8) . . . 3_566 ? N7 Ag1 Ag2 N4 -171.5(9) 3_666 . . 3_566 ? N1 Ag1 Ag2 N4 -2.3(7) . . . 3_566 ? O7 Ag1 O1 C1 93.8(14) . . . . ? N7 Ag1 O1 C1 -157.9(13) 3_666 . . . ? N1 Ag1 O1 C1 -45.3(13) . . . . ? Ag2 Ag1 O1 C1 52.4(12) . . . . ? O6 Ag2 O2 C1 98.9(15) . . . . ? N5 Ag2 O2 C1 -55.1(15) . . . . ? N4 Ag2 O2 C1 -167.7(14) 3_566 . . . ? Ag1 Ag2 O2 C1 38.8(13) . . . . ? O2 Ag2 O6 C8 -102.0(16) . . . . ? N5 Ag2 O6 C8 54.9(16) . . . . ? N4 Ag2 O6 C8 167.0(15) 3_566 . . . ? Ag1 Ag2 O6 C8 -41.7(14) . . . . ? O1 Ag1 O7 C8 -82.7(18) . . . . ? N7 Ag1 O7 C8 169.9(15) 3_666 . . . ? N1 Ag1 O7 C8 53.6(17) . . . . ? Ag2 Ag1 O7 C8 -41.8(15) . . . . ? O9 S2 O10 Ag3 57.0(13) . . . 4_576 ? O8 S2 O10 Ag3 -69.3(13) . . . 4_576 ? C11 S2 O10 Ag3 175.7(10) . . . 4_576 ? O7 Ag1 N1 C15 43.1(11) . . . . ? O1 Ag1 N1 C15 -163.0(10) . . . . ? N7 Ag1 N1 C15 -64.3(11) 3_666 . . . ? Ag2 Ag1 N1 C15 121.8(10) . . . . ? O7 Ag1 N1 C16 161.1(9) . . . . ? O1 Ag1 N1 C16 -45.0(10) . . . . ? N7 Ag1 N1 C16 53.7(10) 3_666 . . . ? Ag2 Ag1 N1 C16 -120.2(9) . . . . ? O7 Ag1 N1 C17 -79.1(10) . . . . ? O1 Ag1 N1 C17 74.9(10) . . . . ? N7 Ag1 N1 C17 173.5(9) 3_666 . . . ? Ag2 Ag1 N1 C17 -0.4(10) . . . . ? N3 Ag3 N2 C16 94.4(18) 2_545 . . . ? O10 Ag3 N2 C16 -79.6(10) 4_575 . . . ? O2W Ag3 N2 C16 -0.7(10) . . . . ? N3 Ag3 N2 C20 -26(2) 2_545 . . . ? O10 Ag3 N2 C20 160.0(11) 4_575 . . . ? O2W Ag3 N2 C20 -121.0(11) . . . . ? N3 Ag3 N2 C18 -147.1(15) 2_545 . . . ? O10 Ag3 N2 C18 38.9(11) 4_575 . . . ? O2W Ag3 N2 C18 117.8(10) . . . . ? O2 Ag2 N5 C21 -169.9(10) . . . . ? O6 Ag2 N5 C21 29.1(11) . . . . ? N4 Ag2 N5 C21 -70.1(11) 3_566 . . . ? Ag1 Ag2 N5 C21 108.6(10) . . . . ? O2 Ag2 N5 C23 -50.9(12) . . . . ? O6 Ag2 N5 C23 148.1(10) . . . . ? N4 Ag2 N5 C23 48.8(11) 3_566 . . . ? Ag1 Ag2 N5 C23 -132.4(10) . . . . ? O2 Ag2 N5 C22 72.3(11) . . . . ? O6 Ag2 N5 C22 -88.7(11) . . . . ? N4 Ag2 N5 C22 172.1(10) 3_566 . . . ? Ag1 Ag2 N5 C22 -9.2(10) . . . . ? O4W Ag4 N6 C24 51.4(10) . . . . ? O3W Ag4 N6 C24 142.0(10) . . . . ? O4W Ag4 N6 C25 173.4(10) . . . . ? O3W Ag4 N6 C25 -96.0(10) . . . . ? O4W Ag4 N6 C21 -67.6(10) . . . . ? O3W Ag4 N6 C21 22.9(10) . . . . ? Ag2 O2 C1 O1 -8(2) . . . . ? Ag2 O2 C1 C2 171.0(12) . . . . ? Ag1 O1 C1 O2 -41(2) . . . . ? Ag1 O1 C1 C2 139.9(13) . . . . ? O2 C1 C2 C3 -178.5(18) . . . . ? O1 C1 C2 C3 1(3) . . . . ? O2 C1 C2 C7 4(3) . . . . ? O1 C1 C2 C7 -176.5(19) . . . . ? C7 C2 C3 C4 -1(3) . . . . ? C1 C2 C3 C4 -178.7(16) . . . . ? C2 C3 C4 C5 -1(3) . . . . ? C2 C3 C4 S1 179.6(14) . . . . ? O4 S1 C4 C5 -127.0(17) . . . . ? O5 S1 C4 C5 -3(2) . . . . ? O3 S1 C4 C5 113.9(17) . . . . ? O4 S1 C4 C3 52.0(17) . . . . ? O5 S1 C4 C3 176.1(15) . . . . ? O3 S1 C4 C3 -67.0(15) . . . . ? C3 C4 C5 C6 3(3) . . . . ? S1 C4 C5 C6 -178.3(19) . . . . ? C4 C5 C6 C7 -1(4) . . . . ? C5 C6 C7 C2 -2(4) . . . . ? C3 C2 C7 C6 3(4) . . . . ? C1 C2 C7 C6 -180(2) . . . . ? Ag2 O6 C8 O7 24(3) . . . . ? Ag2 O6 C8 C9 -151.7(15) . . . . ? Ag1 O7 C8 O6 22(3) . . . . ? Ag1 O7 C8 C9 -162.4(13) . . . . ? O6 C8 C9 C14 -164(2) . . . . ? O7 C8 C9 C14 20(3) . . . . ? O6 C8 C9 C10 21(3) . . . . ? O7 C8 C9 C10 -155.1(19) . . . . ? C14 C9 C10 C11 -1(3) . . . . ? C8 C9 C10 C11 173.8(18) . . . . ? C9 C10 C11 C12 1(3) . . . . ? C9 C10 C11 S2 -178.1(15) . . . . ? O10 S2 C11 C12 95.3(17) . . . . ? O9 S2 C11 C12 -142.6(16) . . . . ? O8 S2 C11 C12 -23.5(18) . . . . ? O10 S2 C11 C10 -85.6(17) . . . . ? O9 S2 C11 C10 36.5(17) . . . . ? O8 S2 C11 C10 155.5(15) . . . . ? C10 C11 C12 C13 2(3) . . . . ? S2 C11 C12 C13 -178.9(16) . . . . ? C11 C12 C13 C14 -5(3) . . . . ? C12 C13 C14 C9 5(4) . . . . ? C10 C9 C14 C13 -2(3) . . . . ? C8 C9 C14 C13 -177(2) . . . . ? C16 N1 C15 N3 58.2(17) . . . . ? C17 N1 C15 N3 -58.7(17) . . . . ? Ag1 N1 C15 N3 176.3(10) . . . . ? C18 N3 C15 N1 -59.3(17) . . . . ? C19 N3 C15 N1 59.2(17) . . . . ? Ag3 N3 C15 N1 179.0(10) 2 . . . ? C20 N2 C16 N1 -58.0(16) . . . . ? C18 N2 C16 N1 59.1(16) . . . . ? Ag3 N2 C16 N1 179.4(10) . . . . ? C15 N1 C16 N2 -59.6(16) . . . . ? C17 N1 C16 N2 57.8(16) . . . . ? Ag1 N1 C16 N2 -178.9(10) . . . . ? C19 N4 C17 N1 -59.7(16) . . . . ? C20 N4 C17 N1 60.1(16) . . . . ? Ag2 N4 C17 N1 -178.5(9) 3_566 . . . ? C15 N1 C17 N4 58.7(16) . . . . ? C16 N1 C17 N4 -58.2(16) . . . . ? Ag1 N1 C17 N4 -178.3(9) . . . . ? C19 N3 C18 N2 -58.5(17) . . . . ? C15 N3 C18 N2 58.5(17) . . . . ? Ag3 N3 C18 N2 -177.3(10) 2 . . . ? C16 N2 C18 N3 -58.6(17) . . . . ? C20 N2 C18 N3 59.2(16) . . . . ? Ag3 N2 C18 N3 -176.8(10) . . . . ? C17 N4 C19 N3 61.3(17) . . . . ? C20 N4 C19 N3 -58.5(17) . . . . ? Ag2 N4 C19 N3 178.5(10) 3_566 . . . ? C18 N3 C19 N4 58.2(17) . . . . ? C15 N3 C19 N4 -60.1(17) . . . . ? Ag3 N3 C19 N4 177.3(10) 2 . . . ? C17 N4 C20 N2 -59.4(17) . . . . ? C19 N4 C20 N2 60.1(17) . . . . ? Ag2 N4 C20 N2 -178.1(10) 3_566 . . . ? C16 N2 C20 N4 57.9(17) . . . . ? C18 N2 C20 N4 -59.5(17) . . . . ? Ag3 N2 C20 N4 177.5(10) . . . . ? C23 N5 C21 N6 58.3(17) . . . . ? C22 N5 C21 N6 -60.1(17) . . . . ? Ag2 N5 C21 N6 179.2(10) . . . . ? C24 N6 C21 N5 60.4(17) . . . . ? C25 N6 C21 N5 -59.0(16) . . . . ? Ag4 N6 C21 N5 -179.4(10) . . . . ? C26 N7 C22 N5 59.8(16) . . . . ? C24 N7 C22 N5 -59.0(16) . . . . ? Ag1 N7 C22 N5 -177.0(10) 3_666 . . . ? C21 N5 C22 N7 60.7(17) . . . . ? C23 N5 C22 N7 -58.5(16) . . . . ? Ag2 N5 C22 N7 175.9(9) . . . . ? C25 N8 C23 N5 59.3(16) . . . . ? C26 N8 C23 N5 -59.3(16) . . . . ? Ag4 N8 C23 N5 177.6(10) 2_646 . . . ? C21 N5 C23 N8 -59.5(17) . . . . ? C22 N5 C23 N8 59.0(17) . . . . ? Ag2 N5 C23 N8 -175.2(10) . . . . ? C25 N6 C24 N7 60.1(16) . . . . ? C21 N6 C24 N7 -59.2(16) . . . . ? Ag4 N6 C24 N7 -176.8(9) . . . . ? C26 N7 C24 N6 -59.7(16) . . . . ? C22 N7 C24 N6 59.0(16) . . . . ? Ag1 N7 C24 N6 178.2(10) 3_666 . . . ? C23 N8 C25 N6 -59.5(16) . . . . ? C26 N8 C25 N6 58.5(17) . . . . ? Ag4 N8 C25 N6 178.3(10) 2_646 . . . ? C24 N6 C25 N8 -59.8(16) . . . . ? C21 N6 C25 N8 59.5(16) . . . . ? Ag4 N6 C25 N8 177.1(10) . . . . ? C22 N7 C26 N8 -60.2(16) . . . . ? C24 N7 C26 N8 58.4(16) . . . . ? Ag1 N7 C26 N8 177.9(10) 3_666 . . . ? C23 N8 C26 N7 59.7(16) . . . . ? C25 N8 C26 N7 -58.7(17) . . . . ? Ag4 N8 C26 N7 -175.9(10) 2_646 . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 4.021 _refine_diff_density_min -2.838 _refine_diff_density_rms 0.319 data_4-sb-complex-3 _database_code_depnum_ccdc_archive 'CCDC 761170' #TrackingRef 'cif-data.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H30 Ag3 N8 O6 S, N O3, 3(H2 O)' _chemical_formula_sum 'C19 H36 Ag3 N9 O12 S' _chemical_formula_weight 938.24 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' Ag Ag -0.8971 1.1015 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 12.3001(10) _cell_length_b 11.1003(9) _cell_length_c 43.003(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5871.4(9) _cell_formula_units_Z 8 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 5820 _cell_measurement_theta_min 2.52 _cell_measurement_theta_max 26.42 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.123 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3728 _exptl_absorpt_coefficient_mu 2.128 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.652 _exptl_absorpt_correction_T_max 0.741 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 APEX area-detector diffractometer' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 29189 _diffrn_reflns_av_R_equivalents 0.0532 _diffrn_reflns_av_sigmaI/netI 0.0379 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 25.20 _reflns_number_total 5286 _reflns_number_gt 4225 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SMART (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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^)+(0.0520P)^2^+4.5503P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5286 _refine_ls_number_parameters 397 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0503 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.1014 _refine_ls_wR_factor_gt 0.0920 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean <0.001 # start Validation Reply Form _vrf_PLAT306_4-sb-complex-3 ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2W RESPONSE: the reliable coordinates for water H atoms in this complex could not be determined. ; # end Validation Reply Form 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 -0.88468(3) 0.50340(4) 0.018105(9) 0.03620(13) Uani 1 1 d . . . Ag2 Ag -0.59666(4) 0.34292(4) 0.132062(9) 0.03898(14) Uani 1 1 d . . . Ag3 Ag -0.86923(3) 0.31698(3) -0.254201(9) 0.02537(12) Uani 1 1 d . . . S1 S -0.73850(10) 0.38729(11) -0.18313(3) 0.0295(3) Uani 1 1 d . . . O1 O -0.8310(3) 0.4469(4) -0.03014(8) 0.0482(10) Uani 1 1 d . . . O2 O -0.9659(3) 0.5617(3) -0.04821(8) 0.0438(9) Uani 1 1 d . . . O3 O -0.8311(3) 0.4142(3) -0.20282(7) 0.0366(8) Uani 1 1 d . . . O4 O -0.7098(3) 0.2605(3) -0.18310(9) 0.0515(10) Uani 1 1 d . . . O5 O -0.6458(3) 0.4631(4) -0.18969(10) 0.0497(10) Uani 1 1 d . . . O6 O -0.6648(4) -0.0933(4) 0.13488(9) 0.0551(11) Uani 1 1 d . . . O7 O -0.6761(4) 0.1009(4) 0.13599(10) 0.0585(12) Uani 1 1 d . . . O8 O -0.6064(3) 0.0037(3) 0.17470(10) 0.0439(10) Uani 1 1 d . . . O1W O -0.3820(5) 0.3522(7) 0.13310(18) 0.132(3) Uani 1 1 d . . . O2W O -0.5244(3) 0.7541(4) 0.18234(10) 0.0566(11) Uani 1 1 d . . . O3W O -0.5933(4) 0.6166(4) 0.12708(11) 0.0698(14) Uani 1 1 d . . . O4W O -0.5422(4) 0.7138(4) 0.06645(10) 0.0713(14) Uani 1 1 d . . . N1 N -0.7179(3) 0.4003(3) 0.03597(9) 0.0256(9) Uani 1 1 d . . . N2 N -0.6069(3) 0.3384(3) 0.08042(9) 0.0252(9) Uani 1 1 d . . . N3 N -0.6197(3) 0.2088(4) 0.03422(9) 0.0274(9) Uani 1 1 d . . . N4 N -0.5211(3) 0.3998(4) 0.03175(10) 0.0332(10) Uani 1 1 d . . . N5 N -0.6053(3) 0.3470(3) 0.18402(9) 0.0189(8) Uani 1 1 d . . . N6 N -0.7137(3) 0.2846(3) 0.22907(8) 0.0180(8) Uani 1 1 d . . . N7 N -0.5154(3) 0.2894(3) 0.23266(8) 0.0193(8) Uani 1 1 d . . . N8 N -0.6187(3) 0.4779(3) 0.22971(9) 0.0166(8) Uani 1 1 d . . . N9 N -0.6478(4) 0.0032(4) 0.14806(11) 0.0352(10) Uani 1 1 d . . . C1 C -0.8825(4) 0.4972(5) -0.05164(13) 0.0332(12) Uani 1 1 d . . . C2 C -0.8450(4) 0.4751(5) -0.08447(12) 0.0359(12) Uani 1 1 d . . . C3 C -0.9001(4) 0.5199(5) -0.10965(12) 0.0390(13) Uani 1 1 d . . . H3 H -0.9605 0.5687 -0.1064 0.047 Uiso 1 1 calc R . . C4 C -0.8682(4) 0.4947(5) -0.13958(12) 0.0377(13) Uani 1 1 d . . . H4 H -0.9063 0.5265 -0.1564 0.045 Uiso 1 1 calc R . . C5 C -0.7797(4) 0.4220(5) -0.14447(12) 0.0369(13) Uani 1 1 d . . . C6 C -0.7198(6) 0.3784(8) -0.12004(15) 0.089(3) Uani 1 1 d . . . H6 H -0.6581 0.3319 -0.1236 0.107 Uiso 1 1 calc R . . C7 C -0.7530(6) 0.4049(8) -0.09003(15) 0.082(3) Uani 1 1 d . . . H7 H -0.7133 0.3754 -0.0733 0.098 Uiso 1 1 calc R . . C8 C -0.7081(4) 0.4000(4) 0.06998(11) 0.0276(11) Uani 1 1 d . . . H8A H -0.7706 0.3595 0.0789 0.033 Uiso 1 1 calc R . . H8B H -0.7079 0.4824 0.0775 0.033 Uiso 1 1 calc R . . C9 C -0.7192(4) 0.2747(4) 0.02493(11) 0.0290(11) Uani 1 1 d . . . H9A H -0.7253 0.2740 0.0024 0.035 Uiso 1 1 calc R . . H9B H -0.7823 0.2338 0.0334 0.035 Uiso 1 1 calc R . . C10 C -0.6217(4) 0.4605(5) 0.02244(13) 0.0336(12) Uani 1 1 d . . . H10A H -0.6274 0.4601 -0.0001 0.040 Uiso 1 1 calc R . . H10B H -0.6196 0.5437 0.0293 0.040 Uiso 1 1 calc R . . C11 C -0.6101(4) 0.2128(4) 0.06845(11) 0.0290(11) Uani 1 1 d . . . H11A H -0.5444 0.1712 0.0747 0.035 Uiso 1 1 calc R . . H11B H -0.6715 0.1710 0.0776 0.035 Uiso 1 1 calc R . . C12 C -0.5245(4) 0.2756(5) 0.02070(11) 0.0335(12) Uani 1 1 d . . . H12A H -0.4577 0.2349 0.0265 0.040 Uiso 1 1 calc R . . H12B H -0.5298 0.2751 -0.0018 0.040 Uiso 1 1 calc R . . C13 C -0.5122(4) 0.3992(5) 0.06552(11) 0.0329(12) Uani 1 1 d . . . H13A H -0.5076 0.4815 0.0730 0.039 Uiso 1 1 calc R . . H13B H -0.4459 0.3580 0.0715 0.039 Uiso 1 1 calc R . . C15 C -0.5080(3) 0.2877(4) 0.19821(10) 0.0189(9) Uani 1 1 d . . . H15A H -0.5032 0.2050 0.1910 0.023 Uiso 1 1 calc R . . H15B H -0.4426 0.3295 0.1917 0.023 Uiso 1 1 calc R . . C14 C -0.7041(3) 0.2824(4) 0.19502(10) 0.0209(10) Uani 1 1 d . . . H14A H -0.7680 0.3195 0.1859 0.025 Uiso 1 1 calc R . . H14B H -0.7012 0.1994 0.1880 0.025 Uiso 1 1 calc R . . C16 C -0.6103(3) 0.4734(4) 0.19563(11) 0.0218(10) Uani 1 1 d . . . H16A H -0.5454 0.5163 0.1891 0.026 Uiso 1 1 calc R . . H16B H -0.6727 0.5136 0.1865 0.026 Uiso 1 1 calc R . . C17 C -0.6156(3) 0.2266(4) 0.24217(11) 0.0199(10) Uani 1 1 d . . . H17A H -0.6206 0.2264 0.2647 0.024 Uiso 1 1 calc R . . H17B H -0.6124 0.1435 0.2352 0.024 Uiso 1 1 calc R . . C18 C -0.5220(3) 0.4171(4) 0.24310(10) 0.0201(10) Uani 1 1 d . . . H18A H -0.5260 0.4198 0.2656 0.024 Uiso 1 1 calc R . . H18B H -0.4567 0.4596 0.2367 0.024 Uiso 1 1 calc R . . C19 C -0.7177(3) 0.4124(4) 0.23959(11) 0.0204(10) Uani 1 1 d . . . H19A H -0.7814 0.4514 0.2309 0.024 Uiso 1 1 calc R . . H19B H -0.7238 0.4150 0.2621 0.024 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0412(3) 0.0416(3) 0.0258(2) -0.00532(17) 0.00385(18) 0.00595(17) Ag2 0.0496(3) 0.0511(3) 0.0163(2) -0.00184(18) -0.00177(18) 0.0026(2) Ag3 0.0211(2) 0.0233(2) 0.0317(2) 0.00163(15) 0.00701(15) 0.00073(13) S1 0.0270(6) 0.0424(7) 0.0191(6) -0.0019(5) 0.0043(5) -0.0039(5) O1 0.052(2) 0.075(3) 0.017(2) -0.0033(19) 0.0008(19) 0.014(2) O2 0.043(2) 0.055(2) 0.033(2) 0.0047(18) 0.0171(18) 0.0089(19) O3 0.0361(19) 0.053(2) 0.0204(19) -0.0006(16) -0.0040(16) -0.0079(17) O4 0.073(3) 0.040(2) 0.041(2) 0.0016(18) 0.008(2) 0.011(2) O5 0.034(2) 0.065(3) 0.050(3) -0.010(2) 0.0090(19) -0.0194(19) O6 0.077(3) 0.043(2) 0.045(3) -0.011(2) -0.004(2) -0.006(2) O7 0.087(3) 0.040(2) 0.049(3) 0.012(2) 0.006(2) 0.004(2) O8 0.042(2) 0.052(3) 0.038(2) -0.0041(19) -0.0059(19) -0.0027(17) O1W 0.087(5) 0.177(8) 0.133(7) 0.025(6) 0.004(4) -0.012(4) O2W 0.048(2) 0.051(2) 0.071(3) 0.012(2) -0.005(2) 0.003(2) O3W 0.095(4) 0.062(3) 0.052(3) 0.006(2) 0.008(3) -0.005(3) O4W 0.106(4) 0.050(3) 0.057(3) 0.002(2) -0.022(3) -0.017(3) N1 0.029(2) 0.027(2) 0.021(2) 0.0000(16) -0.0015(17) 0.0012(17) N2 0.029(2) 0.027(2) 0.019(2) -0.0004(17) -0.0021(17) 0.0002(17) N3 0.034(2) 0.029(2) 0.019(2) 0.0009(17) -0.0005(18) 0.0006(17) N4 0.032(2) 0.036(2) 0.031(2) 0.0026(19) 0.004(2) -0.0039(19) N5 0.0162(18) 0.0240(19) 0.016(2) -0.0008(16) 0.0010(15) 0.0002(15) N6 0.0149(17) 0.0185(18) 0.021(2) 0.0023(15) 0.0010(16) -0.0013(14) N7 0.0169(18) 0.0224(19) 0.019(2) 0.0012(15) -0.0013(16) -0.0005(15) N8 0.0149(18) 0.0170(18) 0.018(2) 0.0007(15) -0.0016(15) 0.0008(13) N9 0.037(2) 0.036(3) 0.032(3) -0.003(2) 0.012(2) -0.003(2) C1 0.030(3) 0.045(3) 0.025(3) -0.001(2) 0.004(2) -0.003(2) C2 0.031(3) 0.054(3) 0.023(3) 0.000(2) 0.003(2) 0.003(2) C3 0.032(3) 0.059(4) 0.026(3) -0.002(3) 0.002(2) 0.018(3) C4 0.036(3) 0.056(4) 0.021(3) 0.007(2) -0.003(2) 0.013(3) C5 0.030(3) 0.058(4) 0.023(3) -0.005(2) 0.004(2) 0.009(2) C6 0.070(5) 0.172(8) 0.025(3) 0.005(4) 0.004(3) 0.083(5) C7 0.076(5) 0.146(7) 0.024(3) 0.003(4) -0.003(3) 0.067(5) C8 0.028(3) 0.033(3) 0.022(3) -0.003(2) 0.000(2) 0.002(2) C9 0.035(3) 0.033(3) 0.018(2) 0.001(2) -0.002(2) -0.003(2) C10 0.038(3) 0.033(3) 0.029(3) 0.008(2) 0.003(2) 0.000(2) C11 0.041(3) 0.025(2) 0.020(3) 0.003(2) 0.001(2) 0.002(2) C12 0.033(3) 0.045(3) 0.023(3) 0.000(2) 0.007(2) 0.004(2) C13 0.033(3) 0.033(3) 0.032(3) -0.004(2) 0.000(2) -0.002(2) C15 0.017(2) 0.023(2) 0.017(2) 0.0005(18) 0.0009(18) 0.0020(17) C14 0.015(2) 0.023(2) 0.024(2) -0.0033(19) -0.0035(19) -0.0032(18) C16 0.021(2) 0.023(2) 0.021(2) 0.005(2) -0.0009(19) -0.0015(18) C17 0.014(2) 0.020(2) 0.026(3) 0.0011(19) 0.0012(19) -0.0017(17) C18 0.016(2) 0.022(2) 0.023(2) 0.0001(19) -0.0064(19) -0.0008(18) C19 0.013(2) 0.022(2) 0.025(3) -0.0026(19) 0.0060(19) -0.0003(17) _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 2.266(4) . ? Ag1 O2 2.362(4) 5_365 ? Ag1 N3 2.384(4) 7_465 ? Ag1 N1 2.471(4) . ? Ag1 Ag1 3.2371(9) 5_365 ? Ag2 N2 2.225(4) . ? Ag2 N5 2.237(4) . ? Ag3 N6 2.334(3) 8_565 ? Ag3 N7 2.341(3) 3_455 ? Ag3 N8 2.385(3) 2_364 ? Ag3 O3 2.503(3) . ? S1 O5 1.446(4) . ? S1 O3 1.451(4) . ? S1 O4 1.451(4) . ? S1 C5 1.780(5) . ? O1 C1 1.251(6) . ? O2 C1 1.260(6) . ? O2 Ag1 2.362(4) 5_365 ? O6 N9 1.230(5) . ? O7 N9 1.252(6) . ? O8 N9 1.253(6) . ? N1 C8 1.468(6) . ? N1 C9 1.473(6) . ? N1 C10 1.479(6) . ? N2 C11 1.486(6) . ? N2 C8 1.490(6) . ? N2 C13 1.491(6) . ? N3 C11 1.478(6) . ? N3 C9 1.480(6) . ? N3 C12 1.502(6) . ? N3 Ag1 2.384(4) 7_455 ? N4 C13 1.456(6) . ? N4 C12 1.459(6) . ? N4 C10 1.465(6) . ? N5 C14 1.488(5) . ? N5 C16 1.491(5) . ? N5 C15 1.496(5) . ? N6 C14 1.469(5) . ? N6 C17 1.479(5) . ? N6 C19 1.489(5) . ? N6 Ag3 2.334(3) 8_566 ? N7 C17 1.475(5) . ? N7 C15 1.485(5) . ? N7 C18 1.490(5) . ? N7 Ag3 2.341(3) 3 ? N8 C16 1.470(6) . ? N8 C19 1.481(5) . ? N8 C18 1.484(5) . ? N8 Ag3 2.385(3) 2_365 ? C1 C2 1.505(7) . ? C2 C3 1.371(7) . ? C2 C7 1.394(8) . ? C3 C4 1.374(7) . ? C3 H3 0.9300 . ? C4 C5 1.371(7) . ? C4 H4 0.9300 . ? C5 C6 1.371(8) . ? C6 C7 1.386(8) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? 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 O2 130.09(15) . 5_365 ? O1 Ag1 N3 121.62(15) . 7_465 ? O2 Ag1 N3 98.69(13) 5_365 7_465 ? O1 Ag1 N1 85.12(13) . . ? O2 Ag1 N1 109.49(13) 5_365 . ? N3 Ag1 N1 109.50(13) 7_465 . ? O1 Ag1 Ag1 78.95(10) . 5_365 ? O2 Ag1 Ag1 64.82(9) 5_365 5_365 ? N3 Ag1 Ag1 100.48(9) 7_465 5_365 ? N1 Ag1 Ag1 150.02(9) . 5_365 ? N2 Ag2 N5 174.04(13) . . ? N6 Ag3 N7 120.48(12) 8_565 3_455 ? N6 Ag3 N8 115.03(12) 8_565 2_364 ? N7 Ag3 N8 123.26(11) 3_455 2_364 ? N6 Ag3 O3 109.09(12) 8_565 . ? N7 Ag3 O3 90.69(12) 3_455 . ? N8 Ag3 O3 81.72(12) 2_364 . ? O5 S1 O3 112.7(2) . . ? O5 S1 O4 111.9(2) . . ? O3 S1 O4 113.0(2) . . ? O5 S1 C5 106.3(3) . . ? O3 S1 C5 106.1(2) . . ? O4 S1 C5 106.2(2) . . ? C1 O1 Ag1 113.9(3) . . ? C1 O2 Ag1 121.6(3) . 5_365 ? S1 O3 Ag3 125.0(2) . . ? C8 N1 C9 108.7(4) . . ? C8 N1 C10 109.1(4) . . ? C9 N1 C10 108.0(4) . . ? C8 N1 Ag1 112.3(3) . . ? C9 N1 Ag1 109.2(3) . . ? C10 N1 Ag1 109.5(3) . . ? C11 N2 C8 107.7(4) . . ? C11 N2 C13 107.2(4) . . ? C8 N2 C13 108.4(4) . . ? C11 N2 Ag2 111.6(3) . . ? C8 N2 Ag2 109.7(3) . . ? C13 N2 Ag2 112.0(3) . . ? C11 N3 C9 108.7(4) . . ? C11 N3 C12 108.0(4) . . ? C9 N3 C12 107.2(4) . . ? C11 N3 Ag1 108.5(3) . 7_455 ? C9 N3 Ag1 114.4(3) . 7_455 ? C12 N3 Ag1 110.0(3) . 7_455 ? C13 N4 C12 108.8(4) . . ? C13 N4 C10 109.7(4) . . ? C12 N4 C10 108.7(4) . . ? C14 N5 C16 108.3(3) . . ? C14 N5 C15 108.2(3) . . ? C16 N5 C15 108.1(3) . . ? C14 N5 Ag2 110.3(3) . . ? C16 N5 Ag2 110.8(3) . . ? C15 N5 Ag2 111.1(2) . . ? C14 N6 C17 107.8(3) . . ? C14 N6 C19 108.7(3) . . ? C17 N6 C19 109.0(3) . . ? C14 N6 Ag3 111.4(2) . 8_566 ? C17 N6 Ag3 109.9(2) . 8_566 ? C19 N6 Ag3 109.8(2) . 8_566 ? C17 N7 C15 108.8(3) . . ? C17 N7 C18 108.7(3) . . ? C15 N7 C18 108.4(3) . . ? C17 N7 Ag3 107.1(2) . 3 ? C15 N7 Ag3 110.0(2) . 3 ? C18 N7 Ag3 113.7(2) . 3 ? C16 N8 C19 109.1(3) . . ? C16 N8 C18 108.4(3) . . ? C19 N8 C18 109.0(3) . . ? C16 N8 Ag3 109.0(2) . 2_365 ? C19 N8 Ag3 109.5(2) . 2_365 ? C18 N8 Ag3 111.8(2) . 2_365 ? O6 N9 O7 121.1(5) . . ? O6 N9 O8 119.6(5) . . ? O7 N9 O8 119.2(4) . . ? O1 C1 O2 125.4(5) . . ? O1 C1 C2 117.7(5) . . ? O2 C1 C2 116.8(5) . . ? C3 C2 C7 117.9(5) . . ? C3 C2 C1 122.0(5) . . ? C7 C2 C1 120.0(5) . . ? C2 C3 C4 121.6(5) . . ? C2 C3 H3 119.2 . . ? C4 C3 H3 119.2 . . ? C5 C4 C3 119.4(5) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? C4 C5 C6 121.1(5) . . ? C4 C5 S1 119.8(4) . . ? C6 C5 S1 119.1(4) . . ? C5 C6 C7 118.7(6) . . ? C5 C6 H6 120.7 . . ? C7 C6 H6 120.7 . . ? C6 C7 C2 121.2(6) . . ? C6 C7 H7 119.4 . . ? C2 C7 H7 119.4 . . ? N1 C8 N2 111.7(4) . . ? N1 C8 H8A 109.3 . . ? N2 C8 H8A 109.3 . . ? N1 C8 H8B 109.3 . . ? N2 C8 H8B 109.3 . . ? H8A C8 H8B 107.9 . . ? N1 C9 N3 111.8(4) . . ? N1 C9 H9A 109.2 . . ? N3 C9 H9A 109.2 . . ? N1 C9 H9B 109.2 . . ? N3 C9 H9B 109.2 . . ? H9A C9 H9B 107.9 . . ? N4 C10 N1 111.2(4) . . ? N4 C10 H10A 109.4 . . ? N1 C10 H10A 109.4 . . ? N4 C10 H10B 109.4 . . ? N1 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? N3 C11 N2 112.0(4) . . ? N3 C11 H11A 109.2 . . ? N2 C11 H11A 109.2 . . ? N3 C11 H11B 109.2 . . ? N2 C11 H11B 109.2 . . ? H11A C11 H11B 107.9 . . ? N4 C12 N3 111.3(4) . . ? N4 C12 H12A 109.4 . . ? N3 C12 H12A 109.4 . . ? N4 C12 H12B 109.4 . . ? N3 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? N4 C13 N2 111.9(4) . . ? N4 C13 H13A 109.2 . . ? N2 C13 H13A 109.2 . . ? N4 C13 H13B 109.2 . . ? N2 C13 H13B 109.2 . . ? H13A C13 H13B 107.9 . . ? N7 C15 N5 110.7(3) . . ? N7 C15 H15A 109.5 . . ? N5 C15 H15A 109.5 . . ? N7 C15 H15B 109.5 . . ? N5 C15 H15B 109.5 . . ? H15A C15 H15B 108.1 . . ? N6 C14 N5 112.0(3) . . ? N6 C14 H14A 109.2 . . ? N5 C14 H14A 109.2 . . ? N6 C14 H14B 109.2 . . ? N5 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? N8 C16 N5 111.6(3) . . ? N8 C16 H16A 109.3 . . ? N5 C16 H16A 109.3 . . ? N8 C16 H16B 109.3 . . ? N5 C16 H16B 109.3 . . ? H16A C16 H16B 108.0 . . ? N7 C17 N6 111.8(3) . . ? N7 C17 H17A 109.3 . . ? N6 C17 H17A 109.3 . . ? N7 C17 H17B 109.3 . . ? N6 C17 H17B 109.3 . . ? H17A C17 H17B 107.9 . . ? N8 C18 N7 111.0(3) . . ? N8 C18 H18A 109.4 . . ? N7 C18 H18A 109.4 . . ? N8 C18 H18B 109.4 . . ? N7 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? N8 C19 N6 110.7(3) . . ? N8 C19 H19A 109.5 . . ? N6 C19 H19A 109.5 . . ? N8 C19 H19B 109.5 . . ? N6 C19 H19B 109.5 . . ? H19A C19 H19B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Ag1 O1 C1 80.6(4) 5_365 . . . ? N3 Ag1 O1 C1 -58.0(4) 7_465 . . . ? N1 Ag1 O1 C1 -167.9(4) . . . . ? Ag1 Ag1 O1 C1 37.6(4) 5_365 . . . ? O5 S1 O3 Ag3 90.4(3) . . . . ? O4 S1 O3 Ag3 -37.7(3) . . . . ? C5 S1 O3 Ag3 -153.6(2) . . . . ? N6 Ag3 O3 S1 -14.2(3) 8_565 . . . ? N7 Ag3 O3 S1 108.6(2) 3_455 . . . ? N8 Ag3 O3 S1 -127.9(2) 2_364 . . . ? O1 Ag1 N1 C8 -176.6(3) . . . . ? O2 Ag1 N1 C8 -45.7(3) 5_365 . . . ? N3 Ag1 N1 C8 61.5(3) 7_465 . . . ? Ag1 Ag1 N1 C8 -118.8(3) 5_365 . . . ? O1 Ag1 N1 C9 -56.0(3) . . . . ? O2 Ag1 N1 C9 75.0(3) 5_365 . . . ? N3 Ag1 N1 C9 -177.9(3) 7_465 . . . ? Ag1 Ag1 N1 C9 1.8(4) 5_365 . . . ? O1 Ag1 N1 C10 62.1(3) . . . . ? O2 Ag1 N1 C10 -167.0(3) 5_365 . . . ? N3 Ag1 N1 C10 -59.8(3) 7_465 . . . ? Ag1 Ag1 N1 C10 119.9(3) 5_365 . . . ? Ag1 O1 C1 O2 -8.8(7) . . . . ? Ag1 O1 C1 C2 173.8(3) . . . . ? Ag1 O2 C1 O1 -49.5(7) 5_365 . . . ? Ag1 O2 C1 C2 127.9(4) 5_365 . . . ? O1 C1 C2 C3 175.8(5) . . . . ? O2 C1 C2 C3 -1.8(8) . . . . ? O1 C1 C2 C7 -2.7(9) . . . . ? O2 C1 C2 C7 179.7(6) . . . . ? C7 C2 C3 C4 1.7(10) . . . . ? C1 C2 C3 C4 -176.9(5) . . . . ? C2 C3 C4 C5 0.6(9) . . . . ? C3 C4 C5 C6 -2.8(10) . . . . ? C3 C4 C5 S1 179.3(4) . . . . ? O5 S1 C5 C4 102.1(5) . . . . ? O3 S1 C5 C4 -18.1(5) . . . . ? O4 S1 C5 C4 -138.6(5) . . . . ? O5 S1 C5 C6 -75.8(7) . . . . ? O3 S1 C5 C6 164.0(6) . . . . ? O4 S1 C5 C6 43.5(7) . . . . ? C4 C5 C6 C7 2.7(12) . . . . ? S1 C5 C6 C7 -179.4(7) . . . . ? C5 C6 C7 C2 -0.4(14) . . . . ? C3 C2 C7 C6 -1.7(12) . . . . ? C1 C2 C7 C6 176.8(7) . . . . ? C9 N1 C8 N2 59.4(5) . . . . ? C10 N1 C8 N2 -58.1(5) . . . . ? Ag1 N1 C8 N2 -179.6(3) . . . . ? C11 N2 C8 N1 -58.9(5) . . . . ? C13 N2 C8 N1 56.9(5) . . . . ? Ag2 N2 C8 N1 179.5(3) . . . . ? C8 N1 C9 N3 -58.7(5) . . . . ? C10 N1 C9 N3 59.5(5) . . . . ? Ag1 N1 C9 N3 178.5(3) . . . . ? C11 N3 C9 N1 57.7(5) . . . . ? C12 N3 C9 N1 -58.7(5) . . . . ? Ag1 N3 C9 N1 179.1(3) 7_455 . . . ? C13 N4 C10 N1 -58.7(5) . . . . ? C12 N4 C10 N1 60.3(5) . . . . ? C8 N1 C10 N4 58.4(5) . . . . ? C9 N1 C10 N4 -59.5(5) . . . . ? Ag1 N1 C10 N4 -178.3(3) . . . . ? C9 N3 C11 N2 -57.8(5) . . . . ? C12 N3 C11 N2 58.2(5) . . . . ? Ag1 N3 C11 N2 177.3(3) 7_455 . . . ? C8 N2 C11 N3 58.1(5) . . . . ? C13 N2 C11 N3 -58.4(5) . . . . ? Ag2 N2 C11 N3 178.6(3) . . . . ? C13 N4 C12 N3 59.6(5) . . . . ? C10 N4 C12 N3 -59.9(5) . . . . ? C11 N3 C12 N4 -58.2(5) . . . . ? C9 N3 C12 N4 58.7(5) . . . . ? Ag1 N3 C12 N4 -176.4(3) 7_455 . . . ? C12 N4 C13 N2 -60.7(5) . . . . ? C10 N4 C13 N2 58.2(5) . . . . ? C11 N2 C13 N4 59.2(5) . . . . ? C8 N2 C13 N4 -56.8(5) . . . . ? Ag2 N2 C13 N4 -178.0(3) . . . . ? C17 N7 C15 N5 58.6(4) . . . . ? C18 N7 C15 N5 -59.5(4) . . . . ? Ag3 N7 C15 N5 175.6(2) 3 . . . ? C14 N5 C15 N7 -58.0(4) . . . . ? C16 N5 C15 N7 59.0(4) . . . . ? Ag2 N5 C15 N7 -179.2(2) . . . . ? C17 N6 C14 N5 -59.3(4) . . . . ? C19 N6 C14 N5 58.7(4) . . . . ? Ag3 N6 C14 N5 180.0(2) 8_566 . . . ? C16 N5 C14 N6 -57.7(4) . . . . ? C15 N5 C14 N6 59.2(4) . . . . ? Ag2 N5 C14 N6 -179.1(3) . . . . ? C19 N8 C16 N5 -59.0(4) . . . . ? C18 N8 C16 N5 59.6(4) . . . . ? Ag3 N8 C16 N5 -178.5(2) 2_365 . . . ? C14 N5 C16 N8 57.6(4) . . . . ? C15 N5 C16 N8 -59.4(4) . . . . ? Ag2 N5 C16 N8 178.6(2) . . . . ? C15 N7 C17 N6 -59.7(4) . . . . ? C18 N7 C17 N6 58.2(5) . . . . ? Ag3 N7 C17 N6 -178.5(3) 3 . . . ? C14 N6 C17 N7 59.4(4) . . . . ? C19 N6 C17 N7 -58.5(5) . . . . ? Ag3 N6 C17 N7 -178.9(3) 8_566 . . . ? C16 N8 C18 N7 -59.5(4) . . . . ? C19 N8 C18 N7 59.1(4) . . . . ? Ag3 N8 C18 N7 -179.7(2) 2_365 . . . ? C17 N7 C18 N8 -58.4(4) . . . . ? C15 N7 C18 N8 59.7(4) . . . . ? Ag3 N7 C18 N8 -177.6(3) 3 . . . ? C16 N8 C19 N6 59.2(4) . . . . ? C18 N8 C19 N6 -59.0(4) . . . . ? Ag3 N8 C19 N6 178.4(3) 2_365 . . . ? C14 N6 C19 N8 -58.9(4) . . . . ? C17 N6 C19 N8 58.4(4) . . . . ? Ag3 N6 C19 N8 178.9(3) 8_566 . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.20 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.679 _refine_diff_density_min -0.821 _refine_diff_density_rms 0.135 #===END