#------------------------------------------------------------------------------ #$Date: 2025-08-20 20:19:29 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301836 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/84/4308414.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4308414 loop_ _publ_author_name 'Beloso, Inmaculada' 'Castro, Jes\'us' 'Garc\'ia-V\'azquez, Jos\'e A.' 'P\'erez-Lourido, Paulo' 'Romero, Jaime' 'Sousa, Antonio' _publ_section_title ; Electrochemical Synthesis and Structural Characterization of Silver(I) Complexes ofN-2-Pyridyl Sulfonamide Ligands with Different Nuclearity: Influence of the Steric Hindrance at the Pyridine Ring and the Sulfonamide Group on the Structure of the Complexes ; _journal_coden_ASTM INOCAJ _journal_issue 2 _journal_name_full 'Inorganic Chemistry' _journal_page_first 336 _journal_page_last 351 _journal_paper_doi 10.1021/ic0490268 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C60 H68 Ag4 N8 O8 S4' _chemical_formula_weight 1588.94 _chemical_name_common ; Tetrakis((N-(3-methyl-2-pyridyl-kappaN)-(2,4,6- trimethylphenyl)sulfonamido-kappaN)silver(i)) ; _chemical_name_systematic ; Tetrakis[[N-(3-methyl-2-pyridyl-\kN)- (2,4,6-trimethylphenyl)sulfonamido-\kN]silver(I)] ; _space_group_IT_number 43 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _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 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 16 _cell_length_a 32.464(4) _cell_length_b 58.645(7) _cell_length_c 13.3568(14) _cell_measurement_temperature 293(2) _cell_volume 25429(5) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0861 _diffrn_reflns_av_sigmaI/netI 0.2157 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 77 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 35385 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 28.07 _diffrn_reflns_theta_min 1.43 _exptl_absorpt_coefficient_mu 1.404 _exptl_absorpt_correction_T_max 0.629 _exptl_absorpt_correction_T_min 0.845 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.660 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 12800 _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.323 _refine_diff_density_min -0.478 _refine_diff_density_rms 0.067 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.019(19) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.645 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 773 _refine_ls_number_reflns 14105 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.645 _refine_ls_R_factor_all 0.1413 _refine_ls_R_factor_gt 0.0398 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.0609 _reflns_number_gt 5664 _reflns_number_total 14105 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ic0490268si20041020_121403_5.cif _cod_data_source_block (2a) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 ; _cod_original_sg_symbol_Hall 'F 2 -2d ' _cod_database_code 4308414 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 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 0.061218(18) 0.158935(12) 0.73098(5) 0.0646(2) Uani 1 1 d . . . Ag2 Ag 0.066787(16) 0.196452(11) 0.88231(4) 0.05312(18) Uani 1 1 d . . . Ag3 Ag 0.116183(17) 0.205319(11) 0.66963(4) 0.05364(18) Uani 1 1 d . . . Ag4 Ag 0.103625(17) 0.169648(10) 0.51365(4) 0.05046(17) Uani 1 1 d . . . S1 S 0.07541(6) 0.11978(4) 0.55782(17) 0.0511(6) Uani 1 1 d . . . S2 S -0.01338(7) 0.17078(4) 0.96406(17) 0.0578(6) Uani 1 1 d . . . S3 S 0.12586(6) 0.23746(4) 0.86824(15) 0.0461(5) Uani 1 1 d . . . S4 S 0.12632(6) 0.21009(4) 0.36417(16) 0.0540(6) Uani 1 1 d . . . N11 N 0.11842(18) 0.14127(10) 0.7528(6) 0.0486(17) Uani 1 1 d . . . N12 N 0.11196(15) 0.13760(10) 0.5794(4) 0.0423(16) Uani 1 1 d . . . N21 N 0.00648(18) 0.17708(10) 0.6981(5) 0.0478(18) Uani 1 1 d . . . N22 N 0.00641(17) 0.18356(10) 0.8701(5) 0.0524(18) Uani 1 1 d . . . N31 N 0.16556(17) 0.19336(10) 0.7621(5) 0.0472(16) Uani 1 1 d . . . N32 N 0.12608(16) 0.21051(9) 0.8905(4) 0.0384(15) Uani 1 1 d . . . N41 N 0.06668(17) 0.22001(10) 0.5868(5) 0.0456(17) Uani 1 1 d . . . N42 N 0.09552(17) 0.20166(10) 0.4506(4) 0.0480(17) Uani 1 1 d . . . O11 O 0.05131(14) 0.11478(8) 0.6481(4) 0.0637(16) Uani 1 1 d . . . O12 O 0.05199(14) 0.12874(9) 0.4747(4) 0.0688(17) Uani 1 1 d . . . O21 O -0.05356(13) 0.16255(9) 0.9399(4) 0.0700(17) Uani 1 1 d . . . O22 O -0.01012(16) 0.18496(10) 1.0509(4) 0.0829(19) Uani 1 1 d . . . O32 O 0.14441(14) 0.24253(8) 0.7742(4) 0.0545(14) Uani 1 1 d . . . O31 O 0.08330(13) 0.24427(8) 0.8811(3) 0.0533(14) Uani 1 1 d . . . O41 O 0.12207(15) 0.23426(10) 0.3466(4) 0.0702(17) Uani 1 1 d . . . O42 O 0.12346(16) 0.19576(9) 0.2784(4) 0.0745(17) Uani 1 1 d . . . C11 C 0.1385(3) 0.13717(16) 0.8382(7) 0.077(3) Uani 1 1 d . . . H11 H 0.1265 0.1416 0.8984 0.093 Uiso 1 1 calc R . . C12 C 0.1764(3) 0.12670(17) 0.8402(7) 0.076(3) Uani 1 1 d . . . H12 H 0.1896 0.1236 0.9005 0.092 Uiso 1 1 calc R . . C13 C 0.1942(2) 0.12094(13) 0.7503(9) 0.074(3) Uani 1 1 d . . . H13 H 0.2207 0.1149 0.7502 0.088 Uiso 1 1 calc R . . C14 C 0.1747(2) 0.12379(13) 0.6627(6) 0.049(2) Uani 1 1 d . . . C15 C 0.1354(2) 0.13414(12) 0.6662(6) 0.041(2) Uani 1 1 d . . . C16 C 0.1960(2) 0.11833(15) 0.5652(6) 0.088(3) Uani 1 1 d . . . H16A H 0.1884 0.1033 0.5439 0.133 Uiso 1 1 calc R . . H16B H 0.2253 0.1190 0.5746 0.133 Uiso 1 1 calc R . . H16C H 0.1879 0.1292 0.5152 0.133 Uiso 1 1 calc R . . C17 C 0.1008(2) 0.09420(13) 0.5218(6) 0.0429(19) Uani 1 1 d . . . C18 C 0.1084(2) 0.07650(13) 0.5906(6) 0.044(2) Uani 1 1 d . . . C19 C 0.1303(2) 0.05777(13) 0.5560(6) 0.048(2) Uani 1 1 d . . . H19 H 0.1356 0.0460 0.6007 0.058 Uiso 1 1 calc R . . C110 C 0.1448(2) 0.05563(14) 0.4595(7) 0.051(2) Uani 1 1 d . . . C111 C 0.1372(2) 0.07350(14) 0.3949(6) 0.056(2) Uani 1 1 d . . . H111 H 0.1466 0.0725 0.3293 0.067 Uiso 1 1 calc R . . C112 C 0.1163(2) 0.09276(13) 0.4239(6) 0.047(2) Uani 1 1 d . . . C113 C 0.0958(2) 0.07643(13) 0.6999(5) 0.063(2) Uani 1 1 d . . . H11A H 0.0663 0.0760 0.7047 0.094 Uiso 1 1 calc R . . H11B H 0.1059 0.0900 0.7317 0.094 Uiso 1 1 calc R . . H11C H 0.1073 0.0633 0.7324 0.094 Uiso 1 1 calc R . . C114 C 0.1117(2) 0.11121(14) 0.3461(5) 0.076(3) Uani 1 1 d . . . H11D H 0.0837 0.1116 0.3230 0.113 Uiso 1 1 calc R . . H11E H 0.1297 0.1081 0.2908 0.113 Uiso 1 1 calc R . . H11F H 0.1187 0.1257 0.3751 0.113 Uiso 1 1 calc R . . C115 C 0.1672(2) 0.03469(12) 0.4244(6) 0.078(3) Uani 1 1 d . . . H11G H 0.1488 0.0253 0.3864 0.117 Uiso 1 1 calc R . . H11H H 0.1771 0.0263 0.4813 0.117 Uiso 1 1 calc R . . H11I H 0.1901 0.0391 0.3832 0.117 Uiso 1 1 calc R . . C21 C -0.0102(3) 0.17993(15) 0.6090(7) 0.072(3) Uani 1 1 d . . . H21 H 0.0040 0.1739 0.5547 0.086 Uiso 1 1 calc R . . C22 C -0.0468(3) 0.19103(18) 0.5888(8) 0.090(4) Uani 1 1 d . . . H22 H -0.0575 0.1925 0.5245 0.108 Uiso 1 1 calc R . . C23 C -0.0664(2) 0.19998(16) 0.6744(9) 0.080(3) Uani 1 1 d . . . H23 H -0.0913 0.2076 0.6660 0.096 Uiso 1 1 calc R . . C24 C -0.0511(2) 0.19802(14) 0.7672(8) 0.062(2) Uani 1 1 d . . . C25 C -0.0137(2) 0.18571(13) 0.7800(7) 0.050(2) Uani 1 1 d . . . C26 C -0.0719(2) 0.20988(14) 0.8530(7) 0.086(3) Uani 1 1 d . . . H26A H -0.0920 0.2204 0.8277 0.128 Uiso 1 1 calc R . . H26B H -0.0517 0.2180 0.8915 0.128 Uiso 1 1 calc R . . H26C H -0.0852 0.1988 0.8948 0.128 Uiso 1 1 calc R . . C27 C 0.0195(2) 0.14713(14) 0.9831(6) 0.049(2) Uani 1 1 d . . . C28 C 0.0515(3) 0.14691(17) 1.0579(6) 0.067(3) Uani 1 1 d . . . C29 C 0.0754(3) 0.1279(2) 1.0690(7) 0.079(3) Uani 1 1 d . . . H29 H 0.0956 0.1280 1.1185 0.094 Uiso 1 1 calc R . . C210 C 0.0714(3) 0.10911(18) 1.0123(8) 0.077(3) Uani 1 1 d . . . C211 C 0.0409(3) 0.10895(15) 0.9399(7) 0.072(3) Uani 1 1 d . . . H211 H 0.0376 0.0959 0.9012 0.086 Uiso 1 1 calc R . . C212 C 0.0152(2) 0.12744(14) 0.9223(6) 0.051(2) Uani 1 1 d . . . C213 C -0.0171(2) 0.12486(14) 0.8417(5) 0.076(3) Uani 1 1 d . . . H21A H -0.0206 0.1090 0.8260 0.114 Uiso 1 1 calc R . . H21B H -0.0085 0.1329 0.7828 0.114 Uiso 1 1 calc R . . H21C H -0.0428 0.1310 0.8651 0.114 Uiso 1 1 calc R . . C214 C 0.0589(3) 0.16692(17) 1.1285(7) 0.119(4) Uani 1 1 d . . . H21D H 0.0817 0.1635 1.1718 0.178 Uiso 1 1 calc R . . H21E H 0.0347 0.1695 1.1681 0.178 Uiso 1 1 calc R . . H21F H 0.0651 0.1803 1.0902 0.178 Uiso 1 1 calc R . . C215 C 0.0998(3) 0.08833(16) 1.0250(8) 0.129(4) Uani 1 1 d . . . H21G H 0.1048 0.0857 1.0949 0.194 Uiso 1 1 calc R . . H21H H 0.1255 0.0912 0.9915 0.194 Uiso 1 1 calc R . . H21I H 0.0869 0.0751 0.9964 0.194 Uiso 1 1 calc R . . C31 C 0.1992(2) 0.18189(12) 0.7289(6) 0.052(2) Uani 1 1 d . . . H31 H 0.2019 0.1791 0.6607 0.062 Uiso 1 1 calc R . . C32 C 0.2288(2) 0.17447(14) 0.7916(7) 0.061(3) Uani 1 1 d . . . H32 H 0.2519 0.1669 0.7672 0.073 Uiso 1 1 calc R . . C33 C 0.2241(2) 0.17838(14) 0.8937(7) 0.060(3) Uani 1 1 d . . . H33 H 0.2441 0.1734 0.9385 0.071 Uiso 1 1 calc R . . C34 C 0.1899(2) 0.18966(14) 0.9282(6) 0.049(2) Uani 1 1 d . . . C35 C 0.1620(2) 0.19848(13) 0.8593(6) 0.045(2) Uani 1 1 d . . . C36 C 0.1837(2) 0.19293(14) 1.0390(6) 0.075(3) Uani 1 1 d . . . H36A H 0.2052 0.1853 1.0749 0.112 Uiso 1 1 calc R . . H36B H 0.1575 0.1867 1.0583 0.112 Uiso 1 1 calc R . . H36C H 0.1843 0.2089 1.0545 0.112 Uiso 1 1 calc R . . C37 C 0.1549(2) 0.25097(12) 0.9645(6) 0.0396(19) Uani 1 1 d . . . C38 C 0.1413(2) 0.24892(13) 1.0634(6) 0.047(2) Uani 1 1 d . . . C39 C 0.1641(3) 0.25881(14) 1.1388(6) 0.064(2) Uani 1 1 d . . . H39 H 0.1543 0.2577 1.2041 0.076 Uiso 1 1 calc R . . C310 C 0.2002(3) 0.27013(16) 1.1226(7) 0.067(3) Uani 1 1 d . . . C311 C 0.2126(2) 0.27225(13) 1.0232(8) 0.064(2) Uani 1 1 d . . . H311 H 0.2368 0.2803 1.0105 0.077 Uiso 1 1 calc R . . C312 C 0.1920(2) 0.26343(13) 0.9434(6) 0.052(2) Uani 1 1 d . . . C313 C 0.2081(2) 0.26823(14) 0.8374(6) 0.073(3) Uani 1 1 d . . . H31A H 0.2120 0.2541 0.8025 0.109 Uiso 1 1 calc R . . H31B H 0.2339 0.2762 0.8415 0.109 Uiso 1 1 calc R . . H31C H 0.1885 0.2774 0.8018 0.109 Uiso 1 1 calc R . . C314 C 0.1019(2) 0.23726(14) 1.0931(5) 0.068(3) Uani 1 1 d . . . H31D H 0.1009 0.2358 1.1647 0.102 Uiso 1 1 calc R . . H31E H 0.1009 0.2224 1.0631 0.102 Uiso 1 1 calc R . . H31F H 0.0789 0.2461 1.0706 0.102 Uiso 1 1 calc R . . C315 C 0.2257(2) 0.27985(15) 1.2061(6) 0.100(4) Uani 1 1 d . . . H31G H 0.2117 0.2776 1.2686 0.149 Uiso 1 1 calc R . . H31H H 0.2298 0.2959 1.1951 0.149 Uiso 1 1 calc R . . H31I H 0.2519 0.2723 1.2079 0.149 Uiso 1 1 calc R . . C41 C 0.0389(2) 0.23340(14) 0.6300(6) 0.060(2) Uani 1 1 d . . . H41 H 0.0398 0.2351 0.6991 0.071 Uiso 1 1 calc R . . C42 C 0.0088(2) 0.24491(16) 0.5775(8) 0.079(3) Uani 1 1 d . . . H42 H -0.0092 0.2550 0.6087 0.094 Uiso 1 1 calc R . . C43 C 0.0070(2) 0.24065(15) 0.4784(7) 0.067(3) Uani 1 1 d . . . H43 H -0.0137 0.2477 0.4414 0.080 Uiso 1 1 calc R . . C44 C 0.0338(2) 0.22650(16) 0.4286(6) 0.057(2) Uani 1 1 d . . . C45 C 0.0651(2) 0.21667(13) 0.4852(6) 0.046(2) Uani 1 1 d . . . C46 C 0.0280(2) 0.22095(18) 0.3202(6) 0.107(4) Uani 1 1 d . . . H46A H -0.0010 0.2204 0.3053 0.160 Uiso 1 1 calc R . . H46B H 0.0402 0.2064 0.3059 0.160 Uiso 1 1 calc R . . H46C H 0.0408 0.2325 0.2799 0.160 Uiso 1 1 calc R . . C47 C 0.1763(2) 0.20492(14) 0.4182(6) 0.049(2) Uani 1 1 d . . . C48 C 0.1989(3) 0.18549(15) 0.3931(6) 0.059(2) Uani 1 1 d . . . C49 C 0.2377(3) 0.18251(17) 0.4376(7) 0.078(3) Uani 1 1 d . . . H49 H 0.2531 0.1696 0.4216 0.093 Uiso 1 1 calc R . . C410 C 0.2538(3) 0.1982(2) 0.5044(9) 0.085(3) Uani 1 1 d . . . C411 C 0.2311(3) 0.21668(17) 0.5242(8) 0.087(3) Uani 1 1 d . . . H411 H 0.2423 0.2276 0.5666 0.104 Uiso 1 1 calc R . . C412 C 0.1921(3) 0.22065(15) 0.4861(6) 0.058(2) Uani 1 1 d . . . C413 C 0.1711(2) 0.24239(13) 0.5179(7) 0.080(3) Uani 1 1 d . . . H41A H 0.1769 0.2542 0.4701 0.121 Uiso 1 1 calc R . . H41B H 0.1812 0.2469 0.5825 0.121 Uiso 1 1 calc R . . H41C H 0.1419 0.2399 0.5214 0.121 Uiso 1 1 calc R . . C414 C 0.1843(3) 0.16667(15) 0.3229(6) 0.100(3) Uani 1 1 d . . . H41D H 0.1842 0.1722 0.2553 0.149 Uiso 1 1 calc R . . H41E H 0.1570 0.1621 0.3413 0.149 Uiso 1 1 calc R . . H41F H 0.2026 0.1538 0.3279 0.149 Uiso 1 1 calc R . . C415 C 0.2961(2) 0.19357(17) 0.5486(7) 0.131(5) Uani 1 1 d . . . H41G H 0.2961 0.1790 0.5814 0.196 Uiso 1 1 calc R . . H41H H 0.3027 0.2053 0.5963 0.196 Uiso 1 1 calc R . . H41I H 0.3163 0.1935 0.4960 0.196 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 0.0517(4) 0.0589(5) 0.0831(5) -0.0145(4) 0.0106(4) 0.0037(4) Ag2 0.0372(3) 0.0571(5) 0.0650(4) 0.0001(4) -0.0003(3) -0.0047(3) Ag3 0.0522(4) 0.0572(5) 0.0515(4) 0.0001(4) -0.0138(3) 0.0038(4) Ag4 0.0521(4) 0.0447(4) 0.0546(4) 0.0037(4) 0.0001(3) 0.0033(3) S1 0.0378(12) 0.0464(15) 0.0691(16) -0.0091(13) -0.0054(12) 0.0009(11) S2 0.0513(14) 0.0621(17) 0.0601(15) -0.0120(14) 0.0124(12) -0.0027(13) S3 0.0440(12) 0.0487(15) 0.0456(13) 0.0059(12) -0.0036(11) 0.0069(11) S4 0.0553(14) 0.0605(17) 0.0461(14) 0.0101(14) -0.0008(12) 0.0020(13) N11 0.057(4) 0.036(4) 0.053(5) 0.002(4) -0.004(4) -0.016(3) N12 0.027(3) 0.046(4) 0.054(4) 0.002(3) -0.005(3) -0.010(3) N21 0.048(4) 0.037(4) 0.059(5) -0.006(4) 0.000(4) -0.010(3) N22 0.041(4) 0.051(5) 0.066(5) 0.008(4) -0.001(4) 0.002(3) N31 0.051(4) 0.044(4) 0.046(4) 0.002(4) -0.002(4) -0.004(3) N32 0.046(4) 0.027(4) 0.042(4) 0.002(3) 0.003(3) 0.001(3) N41 0.034(4) 0.028(4) 0.075(6) 0.002(4) -0.002(4) -0.006(3) N42 0.050(4) 0.047(4) 0.046(4) 0.011(3) 0.004(3) 0.001(4) O11 0.055(3) 0.063(4) 0.074(4) -0.019(3) 0.020(3) -0.015(3) O12 0.044(3) 0.070(4) 0.093(4) -0.013(4) -0.020(3) 0.015(3) O21 0.037(3) 0.081(5) 0.093(4) 0.010(4) 0.006(3) -0.016(3) O22 0.082(4) 0.083(5) 0.084(5) -0.030(4) 0.019(3) 0.015(4) O32 0.069(3) 0.050(3) 0.045(3) 0.017(3) 0.004(3) 0.004(3) O31 0.040(3) 0.059(4) 0.062(3) 0.001(3) -0.005(3) 0.014(3) O41 0.070(4) 0.066(4) 0.074(4) 0.038(4) -0.004(3) 0.009(3) O42 0.083(4) 0.089(5) 0.051(4) -0.017(4) 0.007(3) -0.003(4) C11 0.092(8) 0.075(8) 0.066(8) 0.010(6) -0.003(6) -0.035(7) C12 0.091(8) 0.075(8) 0.064(8) 0.024(6) -0.041(6) -0.022(7) C13 0.063(6) 0.040(6) 0.118(9) 0.017(7) -0.030(7) 0.000(5) C14 0.043(5) 0.040(5) 0.063(6) 0.007(5) -0.008(5) -0.003(4) C15 0.040(5) 0.025(5) 0.059(6) 0.007(5) -0.006(5) -0.010(4) C16 0.042(5) 0.084(8) 0.139(9) -0.029(7) 0.005(6) 0.007(5) C17 0.036(4) 0.048(5) 0.045(5) -0.008(5) 0.003(4) 0.003(4) C18 0.033(4) 0.040(5) 0.059(6) 0.000(5) 0.007(4) -0.004(4) C19 0.043(5) 0.044(6) 0.058(6) 0.008(5) -0.003(4) -0.004(4) C110 0.041(5) 0.039(6) 0.073(6) 0.001(5) 0.011(4) 0.002(4) C111 0.053(5) 0.055(6) 0.060(6) -0.011(5) 0.016(5) -0.002(5) C112 0.049(5) 0.035(5) 0.058(6) 0.003(5) 0.002(5) 0.000(4) C113 0.071(6) 0.064(7) 0.055(5) 0.007(5) 0.006(4) 0.006(5) C114 0.098(7) 0.068(7) 0.061(6) -0.008(5) 0.011(5) 0.023(6) C115 0.082(6) 0.037(5) 0.115(8) 0.014(6) 0.036(6) 0.012(5) C21 0.061(7) 0.083(8) 0.071(7) -0.010(6) 0.004(6) -0.042(6) C22 0.073(8) 0.103(10) 0.094(9) 0.028(7) -0.034(7) -0.033(7) C23 0.051(6) 0.068(8) 0.121(9) 0.040(8) -0.010(7) -0.007(5) C24 0.034(5) 0.056(6) 0.096(8) 0.011(6) -0.002(5) -0.002(5) C25 0.037(5) 0.030(5) 0.084(7) 0.008(5) 0.004(5) -0.005(4) C26 0.057(6) 0.064(7) 0.135(9) -0.010(7) 0.007(6) 0.013(5) C27 0.041(5) 0.052(6) 0.055(6) 0.001(5) 0.012(4) -0.007(5) C28 0.072(7) 0.068(8) 0.061(6) -0.004(6) -0.007(5) -0.014(6) C29 0.072(7) 0.092(9) 0.073(7) 0.028(7) -0.019(6) 0.001(7) C210 0.091(8) 0.070(8) 0.071(7) 0.020(7) -0.002(7) -0.003(7) C211 0.083(7) 0.052(7) 0.079(7) -0.007(6) -0.002(6) -0.001(6) C212 0.066(6) 0.042(6) 0.043(5) 0.002(5) 0.007(5) -0.012(5) C213 0.097(7) 0.075(7) 0.056(6) -0.009(5) -0.014(5) -0.023(6) C214 0.123(9) 0.138(11) 0.097(8) -0.045(8) -0.058(7) -0.002(8) C215 0.110(8) 0.112(10) 0.166(11) 0.033(10) -0.018(8) 0.026(8) C31 0.063(6) 0.031(5) 0.061(6) -0.013(5) 0.016(5) -0.005(5) C32 0.043(5) 0.050(6) 0.091(8) -0.004(6) -0.013(5) 0.011(5) C33 0.041(5) 0.057(6) 0.081(7) 0.016(6) -0.018(5) -0.014(5) C34 0.034(5) 0.052(6) 0.061(6) 0.012(5) -0.002(5) -0.006(4) C35 0.036(5) 0.038(5) 0.062(6) -0.001(5) -0.013(4) -0.011(4) C36 0.062(6) 0.089(8) 0.073(7) 0.024(6) -0.014(5) -0.002(5) C37 0.034(4) 0.026(5) 0.059(6) -0.004(4) -0.001(4) 0.014(4) C38 0.040(5) 0.044(6) 0.055(6) -0.002(5) -0.004(5) 0.006(4) C39 0.069(6) 0.073(7) 0.049(6) 0.004(5) -0.007(5) -0.004(5) C310 0.068(6) 0.069(7) 0.064(7) 0.003(6) -0.006(6) -0.001(5) C311 0.055(6) 0.049(6) 0.088(7) -0.020(6) 0.003(6) 0.002(5) C312 0.048(5) 0.039(5) 0.068(7) -0.003(5) 0.000(5) 0.003(4) C313 0.047(5) 0.081(7) 0.091(7) 0.005(6) 0.015(5) -0.001(5) C314 0.059(6) 0.101(8) 0.045(5) 0.002(5) -0.006(4) -0.004(6) C315 0.110(8) 0.097(9) 0.092(8) -0.029(7) -0.033(6) -0.029(7) C41 0.056(6) 0.054(6) 0.068(6) -0.011(6) 0.001(5) -0.018(5) C42 0.041(6) 0.080(8) 0.115(9) -0.003(8) -0.013(6) 0.007(5) C43 0.052(6) 0.081(8) 0.068(7) 0.032(6) -0.017(5) 0.004(5) C44 0.033(5) 0.080(7) 0.058(6) 0.012(6) -0.009(5) 0.006(5) C45 0.050(5) 0.049(6) 0.038(5) 0.005(4) -0.001(4) -0.007(4) C46 0.077(7) 0.190(12) 0.053(6) 0.025(7) -0.027(5) 0.003(7) C47 0.048(5) 0.041(5) 0.059(6) 0.002(5) 0.010(4) 0.006(5) C48 0.065(6) 0.056(7) 0.057(6) 0.002(5) 0.022(5) 0.001(5) C49 0.062(7) 0.070(8) 0.102(8) 0.023(7) 0.023(6) 0.017(6) C410 0.058(7) 0.093(9) 0.102(9) 0.016(8) -0.020(7) -0.017(7) C411 0.069(7) 0.080(8) 0.111(9) 0.028(8) -0.010(7) -0.019(6) C412 0.056(6) 0.048(6) 0.069(6) 0.012(6) -0.002(5) -0.018(5) C413 0.058(6) 0.067(7) 0.116(8) 0.005(7) -0.004(6) -0.023(5) C414 0.123(9) 0.084(8) 0.091(8) 0.001(7) 0.030(7) 0.027(7) C415 0.059(6) 0.143(11) 0.190(12) 0.059(9) -0.041(7) 0.003(7) 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' 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 N21 Ag1 N11 175.5(3) . . ? N21 Ag1 O11 106.4(2) . . ? N11 Ag1 O11 73.17(19) . . ? N21 Ag1 Ag2 79.71(18) . . ? N11 Ag1 Ag2 102.16(19) . . ? O11 Ag1 Ag2 160.42(10) . . ? N21 Ag1 Ag4 94.16(18) . . ? N11 Ag1 Ag4 81.34(19) . . ? O11 Ag1 Ag4 82.91(10) . . ? Ag2 Ag1 Ag4 115.62(3) . . ? N21 Ag1 Ag3 89.33(16) . . ? N11 Ag1 Ag3 87.96(15) . . ? O11 Ag1 Ag3 134.88(10) . . ? Ag2 Ag1 Ag3 62.41(2) . . ? Ag4 Ag1 Ag3 53.422(18) . . ? N32 Ag2 N22 177.5(2) . . ? N32 Ag2 O31 56.06(16) . . ? N22 Ag2 O31 121.77(19) . . ? N32 Ag2 Ag1 112.31(15) . . ? N22 Ag2 Ag1 68.16(17) . . ? O31 Ag2 Ag1 136.84(9) . . ? N32 Ag2 Ag3 62.43(14) . . ? N22 Ag2 Ag3 116.21(18) . . ? O31 Ag2 Ag3 75.48(9) . . ? Ag1 Ag2 Ag3 64.17(2) . . ? N41 Ag3 N31 174.5(3) . . ? N41 Ag3 O32 101.19(19) . . ? N31 Ag3 O32 73.58(19) . . ? N41 Ag3 Ag4 79.51(18) . . ? N31 Ag3 Ag4 106.00(17) . . ? O32 Ag3 Ag4 163.39(10) . . ? N41 Ag3 Ag2 98.27(18) . . ? N31 Ag3 Ag2 79.39(17) . . ? O32 Ag3 Ag2 81.35(10) . . ? Ag4 Ag3 Ag2 115.10(3) . . ? N41 Ag3 Ag1 93.06(14) . . ? N31 Ag3 Ag1 89.52(15) . . ? O32 Ag3 Ag1 134.18(10) . . ? Ag4 Ag3 Ag1 61.89(2) . . ? Ag2 Ag3 Ag1 53.422(18) . . ? N42 Ag4 N12 179.1(2) . . ? N42 Ag4 O12 126.02(18) . . ? N12 Ag4 O12 54.63(17) . . ? N42 Ag4 Ag3 70.47(15) . . ? N12 Ag4 Ag3 108.63(15) . . ? O12 Ag4 Ag3 139.99(10) . . ? N42 Ag4 Ag1 118.70(16) . . ? N12 Ag4 Ag1 60.64(14) . . ? O12 Ag4 Ag1 76.29(11) . . ? Ag3 Ag4 Ag1 64.68(2) . . ? O12 S1 O11 115.0(3) . . ? O12 S1 N12 106.9(3) . . ? O11 S1 N12 112.1(3) . . ? O12 S1 C17 110.1(3) . . ? O11 S1 C17 107.5(4) . . ? N12 S1 C17 104.8(3) . . ? O21 S2 O22 116.6(3) . . ? O21 S2 N22 110.4(3) . . ? O22 S2 N22 109.6(4) . . ? O21 S2 C27 108.6(4) . . ? O22 S2 C27 107.1(4) . . ? N22 S2 C27 103.8(3) . . ? O32 S3 O31 116.7(3) . . ? O32 S3 N32 111.5(3) . . ? O31 S3 N32 104.7(3) . . ? O32 S3 C37 108.6(3) . . ? O31 S3 C37 107.3(3) . . ? N32 S3 C37 107.6(3) . . ? O42 S4 O41 116.3(3) . . ? O42 S4 N42 110.9(3) . . ? O41 S4 N42 111.1(3) . . ? O42 S4 C47 106.4(4) . . ? O41 S4 C47 108.4(4) . . ? N42 S4 C47 102.8(3) . . ? C11 N11 C15 118.5(7) . . ? C11 N11 Ag1 128.8(7) . . ? C15 N11 Ag1 112.7(5) . . ? C15 N12 S1 117.1(5) . . ? C15 N12 Ag4 123.2(4) . . ? S1 N12 Ag4 114.4(3) . . ? C21 N21 C25 118.4(7) . . ? C21 N21 Ag1 126.6(7) . . ? C25 N21 Ag1 114.9(5) . . ? C25 N22 S2 122.6(5) . . ? C25 N22 Ag2 118.5(5) . . ? S2 N22 Ag2 118.8(4) . . ? C35 N31 C31 119.8(7) . . ? C35 N31 Ag3 115.0(5) . . ? C31 N31 Ag3 125.2(6) . . ? C35 N32 S3 115.9(5) . . ? C35 N32 Ag2 122.8(4) . . ? S3 N32 Ag2 111.9(3) . . ? C41 N41 C45 119.2(7) . . ? C41 N41 Ag3 121.7(6) . . ? C45 N41 Ag3 118.9(5) . . ? C45 N42 S4 118.9(5) . . ? C45 N42 Ag4 121.6(4) . . ? S4 N42 Ag4 119.4(3) . . ? S1 O11 Ag1 94.5(2) . . ? S1 O12 Ag4 82.1(2) . . ? S3 O32 Ag3 98.1(2) . . ? S3 O31 Ag2 84.8(2) . . ? N11 C11 C12 122.3(9) . . ? C13 C12 C11 117.9(9) . . ? C14 C13 C12 122.2(9) . . ? C13 C14 C15 116.9(8) . . ? C13 C14 C16 120.6(8) . . ? C15 C14 C16 122.3(8) . . ? N11 C15 N12 116.3(7) . . ? N11 C15 C14 122.0(7) . . ? N12 C15 C14 121.7(8) . . ? C112 C17 C18 120.1(7) . . ? C112 C17 S1 118.0(6) . . ? C18 C17 S1 121.7(6) . . ? C19 C18 C17 117.1(7) . . ? C19 C18 C113 117.1(7) . . ? C17 C18 C113 125.7(7) . . ? C110 C19 C18 123.9(8) . . ? C19 C110 C111 117.1(7) . . ? C19 C110 C115 122.1(8) . . ? C111 C110 C115 120.8(8) . . ? C112 C111 C110 122.4(7) . . ? C111 C112 C17 119.3(7) . . ? C111 C112 C114 116.4(7) . . ? C17 C112 C114 124.3(7) . . ? N21 C21 C22 126.2(9) . . ? C21 C22 C23 113.9(9) . . ? C24 C23 C22 123.4(9) . . ? C23 C24 C25 118.1(9) . . ? C23 C24 C26 120.0(9) . . ? C25 C24 C26 121.7(9) . . ? N21 C25 N22 115.9(7) . . ? N21 C25 C24 119.9(8) . . ? N22 C25 C24 123.9(9) . . ? C212 C27 C28 117.4(7) . . ? C212 C27 S2 119.8(6) . . ? C28 C27 S2 122.8(7) . . ? C29 C28 C27 119.5(9) . . ? C29 C28 C214 118.0(9) . . ? C27 C28 C214 122.4(9) . . ? C210 C29 C28 123.6(10) . . ? C29 C210 C211 118.0(10) . . ? C29 C210 C215 122.0(10) . . ? C211 C210 C215 120.0(10) . . ? C210 C211 C212 122.9(9) . . ? C211 C212 C27 118.7(8) . . ? C211 C212 C213 117.4(8) . . ? C27 C212 C213 123.9(8) . . ? C32 C31 N31 122.1(8) . . ? C31 C32 C33 118.6(8) . . ? C34 C33 C32 119.8(8) . . ? C33 C34 C35 118.9(8) . . ? C33 C34 C36 120.0(8) . . ? C35 C34 C36 121.1(7) . . ? N31 C35 C34 120.2(7) . . ? N31 C35 N32 117.7(7) . . ? C34 C35 N32 121.6(7) . . ? C38 C37 C312 119.6(7) . . ? C38 C37 S3 118.5(6) . . ? C312 C37 S3 122.0(6) . . ? C39 C38 C37 119.0(7) . . ? C39 C38 C314 117.1(7) . . ? C37 C38 C314 123.8(7) . . ? C310 C39 C38 123.4(8) . . ? C39 C310 C311 116.3(8) . . ? C39 C310 C315 122.8(8) . . ? C311 C310 C315 120.9(8) . . ? C312 C311 C310 124.7(8) . . ? C311 C312 C37 117.0(7) . . ? C311 C312 C313 118.9(8) . . ? C37 C312 C313 124.0(7) . . ? N41 C41 C42 123.4(8) . . ? C43 C42 C41 116.0(9) . . ? C42 C43 C44 124.0(9) . . ? C43 C44 C45 116.7(8) . . ? C43 C44 C46 121.2(8) . . ? C45 C44 C46 122.0(8) . . ? N41 C45 C44 120.4(8) . . ? N41 C45 N42 112.9(7) . . ? C44 C45 N42 126.5(8) . . ? C412 C47 C48 120.2(8) . . ? C412 C47 S4 118.8(6) . . ? C48 C47 S4 121.0(7) . . ? C47 C48 C49 118.2(8) . . ? C47 C48 C414 125.1(9) . . ? C49 C48 C414 116.7(9) . . ? C410 C49 C48 121.9(9) . . ? C411 C410 C49 117.3(10) . . ? C411 C410 C415 124.4(11) . . ? C49 C410 C415 118.3(11) . . ? C410 C411 C412 124.5(10) . . ? C411 C412 C47 117.8(9) . . ? C411 C412 C413 116.9(9) . . ? C47 C412 C413 125.3(8) . . ? 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 N21 2.117(6) . ? Ag1 N11 2.146(6) . ? Ag1 O11 2.835(5) . ? Ag1 Ag2 2.9932(9) . ? Ag1 Ag4 3.2736(9) . ? Ag1 Ag3 3.3549(9) . ? Ag2 N32 2.097(5) . ? Ag2 N22 2.107(6) . ? Ag2 O31 2.855(5) . ? Ag2 Ag3 3.3033(9) . ? Ag3 N41 2.132(6) . ? Ag3 N31 2.142(6) . ? Ag3 O32 2.749(5) . ? Ag3 Ag4 2.9803(9) . ? Ag4 N42 2.074(6) . ? Ag4 N12 2.092(6) . ? Ag4 O12 2.973(5) . ? S1 O12 1.444(5) . ? S1 O11 1.467(5) . ? S1 N12 1.607(5) . ? S1 C17 1.778(7) . ? S2 O21 1.428(5) . ? S2 O22 1.431(5) . ? S2 N22 1.596(6) . ? S2 C27 1.768(8) . ? S3 O32 1.424(5) . ? S3 O31 1.449(4) . ? S3 N32 1.608(5) . ? S3 C37 1.781(7) . ? S4 O42 1.424(5) . ? S4 O41 1.444(5) . ? S4 N42 1.605(6) . ? S4 C47 1.801(8) . ? N11 C11 1.335(9) . ? N11 C15 1.349(8) . ? N12 C15 1.401(8) . ? N21 C21 1.318(9) . ? N21 C25 1.373(9) . ? N22 C25 1.376(8) . ? N31 C35 1.338(8) . ? N31 C31 1.358(8) . ? N32 C35 1.425(8) . ? N41 C41 1.328(8) . ? N41 C45 1.372(8) . ? N42 C45 1.402(8) . ? C11 C12 1.376(11) . ? C12 C13 1.374(11) . ? C13 C14 1.343(10) . ? C14 C15 1.413(9) . ? C14 C16 1.509(9) . ? C17 C112 1.402(9) . ? C17 C18 1.408(9) . ? C18 C19 1.388(9) . ? C18 C113 1.516(8) . ? C19 C110 1.377(9) . ? C110 C111 1.380(9) . ? C110 C115 1.503(9) . ? C111 C112 1.374(9) . ? C112 C114 1.508(9) . ? C21 C22 1.380(11) . ? C22 C23 1.410(11) . ? C23 C24 1.340(11) . ? C24 C25 1.422(9) . ? C24 C26 1.501(10) . ? C27 C212 1.419(9) . ? C27 C28 1.441(10) . ? C28 C29 1.365(11) . ? C28 C214 1.525(11) . ? C29 C210 1.345(11) . ? C210 C211 1.383(11) . ? C210 C215 1.539(11) . ? C211 C212 1.389(10) . ? C212 C213 1.510(9) . ? C31 C32 1.346(9) . ? C32 C33 1.391(10) . ? C33 C34 1.373(9) . ? C34 C35 1.390(9) . ? C34 C36 1.506(9) . ? C37 C38 1.398(8) . ? C37 C312 1.435(9) . ? C38 C39 1.377(9) . ? C38 C314 1.504(9) . ? C39 C310 1.365(9) . ? C310 C311 1.393(11) . ? C310 C315 1.501(10) . ? C311 C312 1.362(9) . ? C312 C313 1.537(9) . ? C41 C42 1.379(10) . ? C42 C43 1.349(10) . ? C43 C44 1.376(10) . ? C44 C45 1.391(9) . ? C44 C46 1.496(9) . ? C47 C412 1.392(10) . ? C47 C48 1.397(9) . ? C48 C49 1.405(10) . ? C48 C414 1.524(10) . ? C49 C410 1.382(12) . ? C410 C411 1.340(11) . ? C410 C415 1.520(10) . ? C411 C412 1.383(10) . ? C412 C413 1.507(10) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139129256