#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/51/2205113.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2205113 loop_ _publ_author_name 'You, Zhong-Lu' 'Shao, Si-Chang' 'Zhang, Shu-Ping' 'Zhu, Hai-Liang' 'Ng, Seik Weng' _publ_section_title ;Bis[\m-3,5-bis(2-pyridyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole]disilver(I) diperchlorate acetonitrile solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m265 _journal_page_last m267 _journal_paper_doi 10.1107/S1600536805000243 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Ag2 (C21 H19 N5)2] (Cl O4)2, C2 H3 N' _chemical_formula_moiety 'C42 H38 Ag2 N10 2+, 2Cl O4 -, C2 H3 N' _chemical_formula_sum 'C44 H41 Ag2 Cl2 N11 O8' _chemical_formula_weight 1138.52 _chemical_name_systematic ; Bis[\m-3,5-bis(2-pyridyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole[disilver(I) diperchlorate acetonitrile solvate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 96.533(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.8300(10) _cell_length_b 9.7850(8) _cell_length_c 30.020(2) _cell_measurement_reflns_used 2357 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 21.6 _cell_measurement_theta_min 2.5 _cell_volume 4619.8(6) _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_collection 'SMART (Bruker, 2002)' _computing_data_reduction SAINT _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.97 _diffrn_measurement_device_type 'Bruker SMART APEX area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_av_sigmaI/netI 0.074 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 13366 _diffrn_reflns_theta_full 27.5 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 2.5 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.029 _exptl_absorpt_correction_T_max 0.913 _exptl_absorpt_correction_T_min 0.313 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2002)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.637 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 2296 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.79 _refine_diff_density_min -0.58 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 344 _refine_ls_number_reflns 5154 _refine_ls_number_restraints 68 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.096 _refine_ls_R_factor_gt 0.053 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.072P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.122 _refine_ls_wR_factor_ref 0.150 _reflns_number_gt 3183 _reflns_number_total 5154 _reflns_threshold_expression I>2\s(I) _cod_data_source_file lh6344.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 4619.7(7) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2205113 _cod_database_fobs_code 2205113 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ag1 0.66586(3) 0.61394(4) 0.532110(10) 0.0616(2) Uani d . 1 . . Ag Cl1 0.9115(4) 0.7259(5) 0.61145(18) 0.0560(9) Uani d PD 0.696(5) A 1 Cl Cl1' 0.9121(9) 0.7390(10) 0.6045(5) 0.0560(9) Uani d PD 0.304 A 2 Cl O1 0.8283(4) 0.7668(8) 0.5958(3) 0.098(3) Uani d PDU 0.696(5) A 1 O O2 0.9556(5) 0.8368(7) 0.6348(3) 0.104(3) Uani d PDU 0.696(5) A 1 O O3 0.9571(7) 0.6810(10) 0.5759(3) 0.086(3) Uani d PDU 0.696(5) A 1 O O4 0.9088(6) 0.6158(6) 0.6428(2) 0.120(3) Uani d PDU 0.696(5) A 1 O O1' 0.8280(10) 0.686(2) 0.6036(7) 0.119(8) Uani d PDU 0.304(5) A 2 O O2' 0.9100(10) 0.8730(10) 0.5857(6) 0.118(7) Uani d PDU 0.304(5) A 2 O O3' 0.9630(10) 0.650(2) 0.5805(6) 0.063(6) Uani d PDU 0.304(5) A 2 O O4' 0.9500(10) 0.746(2) 0.6503(4) 0.112(6) Uani d PDU 0.304(5) A 2 O N1 0.6268(2) 0.4078(4) 0.49360(10) 0.0449(9) Uani d . 1 . . N N2 0.7680(2) 0.5590(4) 0.48640(10) 0.0380(8) Uani d . 1 . . N N3 0.7897(2) 0.4799(3) 0.42030(10) 0.0344(8) Uani d . 1 . . N N4 0.8268(2) 0.6415(4) 0.46940(10) 0.0383(9) Uani d . 1 . . N N5 0.8925(2) 0.8040(4) 0.40710(10) 0.0436(9) Uani d . 1 . . N N6 1.0000 0.0092(12) 0.2500 0.114(3) Uani d S 1 . . N C1 0.5666(3) 0.3208(5) 0.5040(2) 0.0540(10) Uani d . 1 . . C C2 0.5562(3) 0.1918(5) 0.4862(2) 0.0550(10) Uani d . 1 . . C C3 0.6091(4) 0.1498(5) 0.4563(2) 0.0530(10) Uani d . 1 . . C C4 0.6711(3) 0.2357(4) 0.4444(2) 0.0460(10) Uani d . 1 . . C C5 0.6789(3) 0.3639(4) 0.46380(10) 0.0380(10) Uani d . 1 . . C C6 0.7450(3) 0.4644(4) 0.45650(10) 0.0340(10) Uani d . 1 . . C C7 0.8380(3) 0.5939(4) 0.42950(10) 0.0350(10) Uani d . 1 . . C C8 0.8919(3) 0.6686(5) 0.40080(10) 0.0380(10) Uani d . 1 . . C C9 0.9399(3) 0.6053(5) 0.3712(2) 0.0480(10) Uani d . 1 . . C C10 0.9900(3) 0.6861(6) 0.3472(2) 0.0580(10) Uani d . 1 . . C C11 0.9905(3) 0.8248(7) 0.3531(2) 0.0620(10) Uani d . 1 . . C C12 0.9419(3) 0.8784(5) 0.3835(2) 0.0560(10) Uani d . 1 . . C C13 0.7773(3) 0.4032(4) 0.37830(10) 0.0350(10) Uani d . 1 . . C C14 0.7114(3) 0.4371(4) 0.34750(10) 0.0360(10) Uani d . 1 . . C C15 0.6977(3) 0.3617(4) 0.30820(10) 0.0410(10) Uani d . 1 . . C C16 0.7508(3) 0.2535(4) 0.30030(10) 0.0400(10) Uani d . 1 . . C C17 0.8181(3) 0.2243(5) 0.3320(2) 0.0500(10) Uani d . 1 . . C C18 0.8317(3) 0.2982(5) 0.3715(2) 0.0460(10) Uani d . 1 . . C C19 0.7337(3) 0.1691(5) 0.2571(2) 0.0520(10) Uani d . 1 . . C C20 0.6496(4) 0.0938(6) 0.2559(2) 0.069(2) Uani d . 1 . . C C21 0.7374(4) 0.2553(6) 0.2147(2) 0.070(2) Uani d . 1 . . C C22 1.0000 0.1220(10) 0.2500 0.070(2) Uani d S 1 . . C C23 1.0000 0.2680(10) 0.2500 0.101(3) Uani d S 1 . . C H1 0.5300 0.3493 0.5243 0.065 Uiso calc R 1 . . H H2 0.5138 0.1344 0.4945 0.066 Uiso calc R 1 . . H H3 0.6032 0.0628 0.4438 0.063 Uiso calc R 1 . . H H4 0.7073 0.2083 0.4238 0.055 Uiso calc R 1 . . H H9 0.9385 0.5109 0.3676 0.058 Uiso calc R 1 . . H H10 1.0234 0.6465 0.3272 0.070 Uiso calc R 1 . . H H11 1.0231 0.8810 0.3368 0.074 Uiso calc R 1 . . H H12 0.9433 0.9725 0.3880 0.067 Uiso calc R 1 . . H H14 0.6759 0.5098 0.3526 0.043 Uiso calc R 1 . . H H15 0.6524 0.3838 0.2869 0.049 Uiso calc R 1 . . H H17 0.8551 0.1538 0.3268 0.060 Uiso calc R 1 . . H H18 0.8769 0.2769 0.3930 0.055 Uiso calc R 1 . . H H19 0.7786 0.1000 0.2576 0.062 Uiso calc R 1 . . H H20a 0.6496 0.0395 0.2825 0.103 Uiso calc R 1 . . H H20b 0.6421 0.0355 0.2300 0.103 Uiso calc R 1 . . H H20c 0.6039 0.1588 0.2544 0.103 Uiso calc R 1 . . H H21a 0.7913 0.3008 0.2163 0.105 Uiso calc R 1 . . H H21b 0.6926 0.3220 0.2125 0.105 Uiso calc R 1 . . H H21c 0.7304 0.1970 0.1888 0.105 Uiso calc R 1 . . H H23a 1.0551 0.3019 0.2443 0.151 Uiso d P 0.50 . . H H23b 0.9874 0.3022 0.2786 0.151 Uiso d P 0.50 . . H H23c 0.9579 0.3021 0.2269 0.151 Uiso d P 0.50 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0794(3) 0.0444(2) 0.0680(3) -0.0108(2) 0.0385(2) -0.0159(2) Cl1 0.0500(10) 0.0560(10) 0.061(2) 0.0080(10) 0.0050(10) -0.0110(10) Cl1' 0.0500(10) 0.0560(10) 0.061(2) 0.0080(10) 0.0050(10) -0.0110(10) O1 0.060(4) 0.104(5) 0.125(6) 0.028(4) -0.016(4) -0.011(5) O2 0.106(5) 0.076(4) 0.127(6) -0.012(4) 0.000(4) -0.035(4) O3 0.098(6) 0.085(6) 0.079(6) 0.007(5) 0.036(5) 0.002(5) O4 0.158(6) 0.098(5) 0.111(5) 0.028(4) 0.055(5) 0.048(4) O1' 0.090(10) 0.140(10) 0.130(10) -0.022(9) 0.032(8) 0.004(9) O2' 0.140(10) 0.093(9) 0.130(10) 0.029(8) 0.035(8) 0.013(7) O3' 0.070(10) 0.047(7) 0.070(10) 0.005(6) 0.009(7) -0.013(6) O4' 0.110(10) 0.140(10) 0.079(9) -0.003(9) -0.009(7) 0.005(8) N1 0.044(2) 0.039(2) 0.054(2) -0.007(2) 0.014(2) -0.004(2) N2 0.041(2) 0.040(2) 0.034(2) -0.006(2) 0.009(2) -0.007(2) N3 0.035(2) 0.036(2) 0.032(2) -0.002(2) 0.004(2) -0.006(2) N4 0.038(2) 0.042(2) 0.036(2) -0.004(2) 0.005(2) -0.004(2) N5 0.046(2) 0.046(2) 0.041(2) -0.007(2) 0.011(2) -0.001(2) N6 0.135(9) 0.119(8) 0.082(6) 0.000 -0.014(6) 0.000 C1 0.049(3) 0.053(3) 0.063(3) -0.008(3) 0.015(3) 0.001(3) C2 0.051(3) 0.049(3) 0.062(3) -0.019(2) -0.006(3) 0.011(3) C3 0.061(3) 0.036(2) 0.057(3) -0.003(2) -0.010(3) -0.005(2) C4 0.062(3) 0.034(2) 0.041(3) -0.003(2) 0.003(2) -0.007(2) C5 0.040(3) 0.038(2) 0.035(2) 0.002(2) 0.001(2) 0.001(2) C6 0.036(2) 0.029(2) 0.037(2) 0.001(2) 0.001(2) 0.000(2) C7 0.034(2) 0.042(2) 0.029(2) 0.002(2) 0.005(2) -0.006(2) C8 0.032(2) 0.049(2) 0.031(2) -0.002(2) 0.001(2) 0.001(2) C9 0.045(3) 0.056(3) 0.046(3) 0.003(2) 0.013(2) -0.004(2) C10 0.049(3) 0.086(4) 0.043(3) 0.002(3) 0.017(2) -0.006(3) C11 0.047(3) 0.086(4) 0.055(3) -0.010(3) 0.016(3) 0.011(3) C12 0.057(3) 0.058(3) 0.055(3) -0.011(3) 0.019(3) 0.003(2) C13 0.038(2) 0.037(2) 0.030(2) -0.003(2) 0.001(2) -0.008(2) C14 0.038(2) 0.036(2) 0.033(2) 0.006(2) 0.003(2) -0.005(2) C15 0.041(3) 0.047(3) 0.034(2) 0.006(2) 0.000(2) -0.003(2) C16 0.046(3) 0.044(2) 0.032(2) 0.001(2) 0.009(2) -0.009(2) C17 0.051(3) 0.050(3) 0.048(3) 0.017(2) 0.003(2) -0.015(2) C18 0.047(3) 0.049(3) 0.040(3) 0.015(2) -0.006(2) -0.008(2) C19 0.057(3) 0.050(3) 0.048(3) 0.003(2) 0.008(2) -0.019(2) C20 0.086(4) 0.062(3) 0.059(4) -0.019(3) 0.010(3) -0.021(3) C21 0.093(5) 0.078(4) 0.041(3) -0.020(3) 0.015(3) -0.014(3) C22 0.066(6) 0.079(6) 0.062(5) 0.000 -0.003(4) 0.000 C23 0.100(8) 0.105(8) 0.094(8) 0.000 0.001(6) 0.000 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Ag1 N2 . . 70.90(10) yes N1 Ag1 N4 . 7_666 148.30(10) yes N1 Ag1 N5 . 7_666 125.60(10) yes N2 Ag1 N4 . 7_666 100.60(10) yes N2 Ag1 N5 . 7_666 159.20(10) yes N4 Ag1 N5 7_666 7_666 71.90(10) yes O1 Cl1 O4 . . 109.6(5) no O1 Cl1 O3 . . 111.9(5) no O4 Cl1 O3 . . 108.4(5) no O1 Cl1 O2 . . 109.5(5) no O4 Cl1 O2 . . 107.3(5) no O3 Cl1 O2 . . 109.9(5) no O1' Cl1' O2' . . 110.7(8) no O1' Cl1' O4' . . 108.5(8) no O2' Cl1' O4' . . 109.3(8) no O1' Cl1' O3' . . 109.7(8) no O2' Cl1' O3' . . 110.3(8) no O4' Cl1' O3' . . 108.4(8) no C1 N1 C5 . . 117.1(4) no C1 N1 Ag1 . . 125.4(3) no C5 N1 Ag1 . . 116.5(3) no C6 N2 N4 . . 107.9(3) no C6 N2 Ag1 . . 114.5(3) no N4 N2 Ag1 . . 129.5(3) no C7 N3 C6 . . 105.0(3) no C7 N3 C13 . . 127.6(4) no C6 N3 C13 . . 126.7(3) no C7 N4 N2 . . 107.2(3) no C7 N4 Ag1 . 7_666 109.0(3) no N2 N4 Ag1 . 7_666 129.1(3) no C12 N5 C8 . . 117.5(4) no C12 N5 Ag1 . 7_666 123.3(3) no C8 N5 Ag1 . 7_666 117.6(3) no N1 C1 C2 . . 123.4(5) no C3 C2 C1 . . 118.7(5) no C2 C3 C4 . . 120.0(5) no C3 C4 C5 . . 118.7(5) no N1 C5 C4 . . 122.3(4) no N1 C5 C6 . . 112.6(4) no C4 C5 C6 . . 125.0(4) no N2 C6 N3 . . 109.7(4) no N2 C6 C5 . . 121.0(4) no N3 C6 C5 . . 129.3(4) no N4 C7 N3 . . 110.1(4) no N4 C7 C8 . . 120.2(4) no N3 C7 C8 . . 129.6(4) no N5 C8 C9 . . 122.7(4) no N5 C8 C7 . . 113.8(4) no C9 C8 C7 . . 123.4(4) no C8 C9 C10 . . 118.0(5) no C11 C10 C9 . . 119.8(5) no C12 C11 C10 . . 118.2(5) no N5 C12 C11 . . 123.8(5) no C14 C13 C18 . . 122.0(4) no C14 C13 N3 . . 118.7(4) no C18 C13 N3 . . 119.2(4) no C13 C14 C15 . . 119.0(4) no C16 C15 C14 . . 120.7(4) no C17 C16 C15 . . 118.5(4) no C17 C16 C19 . . 121.4(4) no C15 C16 C19 . . 120.1(4) no C16 C17 C18 . . 121.2(4) no C13 C18 C17 . . 118.6(4) no C20 C19 C21 . . 111.4(4) no C20 C19 C16 . . 110.5(4) no C21 C19 C16 . . 112.7(4) no N6 C22 C23 . . 180 no N1 C1 H1 . . 118.3 no C2 C1 H1 . . 118.3 no C3 C2 H2 . . 120.7 no C1 C2 H2 . . 120.7 no C2 C3 H3 . . 120.0 no C4 C3 H3 . . 120.0 no C3 C4 H4 . . 120.7 no C5 C4 H4 . . 120.7 no C8 C9 H9 . . 121.0 no C10 C9 H9 . . 121.0 no C11 C10 H10 . . 120.1 no C9 C10 H10 . . 120.1 no C12 C11 H11 . . 120.9 no C10 C11 H11 . . 120.9 no N5 C12 H12 . . 118.1 no C11 C12 H12 . . 118.1 no C13 C14 H14 . . 120.5 no C15 C14 H14 . . 120.5 no C16 C15 H15 . . 119.6 no C14 C15 H15 . . 119.6 no C16 C17 H17 . . 119.4 no C18 C17 H17 . . 119.4 no C13 C18 H18 . . 120.7 no C17 C18 H18 . . 120.7 no C20 C19 H19 . . 107.3 no C21 C19 H19 . . 107.3 no C16 C19 H19 . . 107.3 no C19 C20 H20a . . 109.5 no C19 C20 H20b . . 109.5 no H20a C20 H20b . . 109.5 no C19 C20 H20c . . 109.5 no H20a C20 H20c . . 109.5 no H20b C20 H20c . . 109.5 no C19 C21 H21a . . 109.5 no C19 C21 H21b . . 109.5 no H21a C21 H21b . . 109.5 no C19 C21 H21c . . 109.5 no H21a C21 H21c . . 109.5 no H21b C21 H21c . . 109.5 no C22 C23 H23a . . 110.2 no C22 C23 H23b . . 110.4 no H23a C23 H23b . . 108.7 no C22 C23 H23c . . 110.3 no H23a C23 H23c . . 108.3 no H23b C23 H23c . . 108.8 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 N1 . 2.371(4) yes Ag1 N2 . 2.300(4) yes Ag1 N4 7_666 2.396(4) yes Ag1 N5 7_666 2.284(4) yes Cl1 O1 . 1.406(6) no Cl1 O2 . 1.430(6) no Cl1 O3 . 1.423(6) no Cl1 O4 . 1.434(6) no Cl1' O1' . 1.427(9) no Cl1' O2' . 1.421(9) no Cl1' O3' . 1.435(9) no Cl1' O4' . 1.433(9) no N1 C1 . 1.341(6) no N1 C5 . 1.354(6) no N2 C6 . 1.312(5) no N2 N4 . 1.374(5) no N3 C7 . 1.363(5) no N3 C6 . 1.369(5) no N3 C13 . 1.463(5) no N4 C7 . 1.316(5) no N5 C12 . 1.330(6) no N5 C8 . 1.338(6) no N6 C22 . 1.100(10) no C1 C2 . 1.373(7) no C2 C3 . 1.361(8) no C3 C4 . 1.369(7) no C4 C5 . 1.383(6) no C5 C6 . 1.470(6) no C7 C8 . 1.475(6) no C8 C9 . 1.379(6) no C9 C10 . 1.380(7) no C10 C11 . 1.369(8) no C11 C12 . 1.363(8) no C13 C14 . 1.354(6) no C13 C18 . 1.371(6) no C14 C15 . 1.387(6) no C15 C16 . 1.389(6) no C16 C17 . 1.375(6) no C16 C19 . 1.536(6) no C17 C18 . 1.385(6) no C19 C20 . 1.519(8) no C19 C21 . 1.531(7) no C22 C23 . 1.430(10) no C1 H1 . 0.93 no C2 H2 . 0.93 no C3 H3 . 0.93 no C4 H4 . 0.93 no C9 H9 . 0.93 no C10 H10 . 0.93 no C11 H11 . 0.93 no C12 H12 . 0.93 no C14 H14 . 0.93 no C15 H15 . 0.93 no C17 H17 . 0.93 no C18 H18 . 0.93 no C19 H19 . 0.98 no C20 H20a . 0.96 no C20 H20b . 0.96 no C20 H20c . 0.96 no C21 H21a . 0.96 no C21 H21b . 0.96 no C21 H21c . 0.96 no C23 H23a . 0.97 no C23 H23b . 0.97 no C23 H23c . 0.97 no 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N5 Ag1 N1 C1 7_666 . 0.2(5) no N2 Ag1 N1 C1 . . 165.8(4) no N4 Ag1 N1 C1 7_666 . -115.2(4) no N5 Ag1 N1 C5 7_666 . -168.1(3) no N2 Ag1 N1 C5 . . -2.5(3) no N4 Ag1 N1 C5 7_666 . 76.4(4) no N5 Ag1 N2 C6 7_666 . 159.2(3) no N1 Ag1 N2 C6 . . 14.0(3) no N4 Ag1 N2 C6 7_666 . -134.4(3) no N5 Ag1 N2 N4 7_666 . -56.4(5) no N1 Ag1 N2 N4 . . 158.4(3) no N4 Ag1 N2 N4 7_666 . 10.0(4) no C6 N2 N4 C7 . . -0.2(4) no Ag1 N2 N4 C7 . . -146.4(3) no C6 N2 N4 Ag1 . 7_666 133.4(3) no Ag1 N2 N4 Ag1 . 7_666 -12.7(5) no C5 N1 C1 C2 . . 0.3(7) no Ag1 N1 C1 C2 . . -168.0(4) no N1 C1 C2 C3 . . -0.4(8) no C1 C2 C3 C4 . . -0.1(7) no C2 C3 C4 C5 . . 0.6(7) no C1 N1 C5 C4 . . 0.4(6) no Ag1 N1 C5 C4 . . 169.7(3) no C1 N1 C5 C6 . . -177.3(4) no Ag1 N1 C5 C6 . . -7.9(4) no C3 C4 C5 N1 . . -0.8(7) no C3 C4 C5 C6 . . 176.5(4) no N4 N2 C6 N3 . . 2.0(5) no Ag1 N2 C6 N3 . . 153.8(3) no N4 N2 C6 C5 . . -176.8(4) no Ag1 N2 C6 C5 . . -25.0(5) no C7 N3 C6 N2 . . -2.9(4) no C13 N3 C6 N2 . . -174.1(4) no C7 N3 C6 C5 . . 175.8(4) no C13 N3 C6 C5 . . 4.6(7) no N1 C5 C6 N2 . . 22.4(6) no C4 C5 C6 N2 . . -155.2(4) no N1 C5 C6 N3 . . -156.2(4) no C4 C5 C6 N3 . . 26.3(7) no N2 N4 C7 N3 . . -1.6(5) no Ag1 N4 C7 N3 7_666 . -145.2(3) no N2 N4 C7 C8 . . 174.3(4) no Ag1 N4 C7 C8 7_666 . 30.7(5) no C6 N3 C7 N4 . . 2.8(5) no C13 N3 C7 N4 . . 173.8(4) no C6 N3 C7 C8 . . -172.7(4) no C13 N3 C7 C8 . . -1.7(7) no C12 N5 C8 C9 . . 0.1(7) no Ag1 N5 C8 C9 7_666 . -166.3(3) no C12 N5 C8 C7 . . 177.8(4) no Ag1 N5 C8 C7 7_666 . 11.4(5) no N4 C7 C8 N5 . . -30.2(6) no N3 C7 C8 N5 . . 144.9(4) no N4 C7 C8 C9 . . 147.5(4) no N3 C7 C8 C9 . . -37.4(7) no N5 C8 C9 C10 . . -0.3(7) no C7 C8 C9 C10 . . -177.8(4) no C8 C9 C10 C11 . . -0.4(7) no C9 C10 C11 C12 . . 1.2(8) no C8 N5 C12 C11 . . 0.8(8) no Ag1 N5 C12 C11 7_666 . 166.4(4) no C10 C11 C12 N5 . . -1.5(8) no C7 N3 C13 C14 . . -91.2(5) no C6 N3 C13 C14 . . 78.0(6) no C7 N3 C13 C18 . . 89.9(5) no C6 N3 C13 C18 . . -101.0(5) no C18 C13 C14 C15 . . 1.1(7) no N3 C13 C14 C15 . . -177.8(4) no C13 C14 C15 C16 . . -0.4(7) no C14 C15 C16 C17 . . -1.0(7) no C14 C15 C16 C19 . . 178.7(4) no C15 C16 C17 C18 . . 1.7(7) no C19 C16 C17 C18 . . -178.0(5) no C14 C13 C18 C17 . . -0.4(7) no N3 C13 C18 C17 . . 178.5(4) no C16 C17 C18 C13 . . -1.0(8) no C17 C16 C19 C20 . . 115.2(6) no C15 C16 C19 C20 . . -64.6(6) no C17 C16 C19 C21 . . -119.5(5) no C15 C16 C19 C21 . . 60.7(6) no