# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author # Name and address of author for correspondence ; Prof. Dr. Alfonso Casti\~A+-eiras Universidad de Santiago de Compostela Departamento de Quimica Inorganica Campus Vida E-15782 Santiago de Compostela (Spain) ; _publ_contact_author_phone +34-881814950 _publ_contact_author_fax +34-981547163 _publ_contact_author_email alfonso.castineiras@usc.es _publ_requested_coeditor_name ? _publ_contact_letter ; Dear Sir, For receiving a depository number, please find enclosed the data of X-ray structure analyses of the compounds: Formula Reference ------------------------------------------------------ [Ag(HPlhexim)] 07gs09 [Ag2(Plhexim)(PPh3)4].2MeOH 10gs02 [Ag4(Plhexim)2].DMF 07gs04 With thanks in advance, Yours sincerely, Alfonso Casti\~neiras ; #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Luminescent silver(I) complexes with pyridilbis(3-haxamethyleneiminyl thiosemicarbazone): effect of the counterion and solvent in the nuclearity ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address #<--'Last name, first name' A.Castineiras ; University of Santiago de Compostela Department of Inorganic Chemistry Faculty of Pharmacy 15782 Santiago de Compostela Spain ; N.Farnandez-Hermida ; University of Santiago de Compostela Department of Inorganic Chemistry Faculty of Pharmacy 15782 Santiago de Compostela Spain ; I.Garcia-Santos ; University of Santiago de Compostela Department of Inorganic Chemistry Faculty of Pharmacy 15782 Santiago de Compostela Spain ; J.L.Pirez-Lustres ; University of Santiago de Compostela Department of Physical Chemistry Faculty of Chemistry 15782 Santiago de Compostela Spain ; I.Rodriguez-Gonzalez ; University of Santiago de Compostela Department of Inorganic Chemistry Faculty of Pharmacy 15782 Santiago de Compostela Spain ; _publ_contact_author_name 'Prof. Dr. Alfonso Castineiras' #============================================================================== data_07gs09 _database_code_depnum_ccdc_archive 'CCDC 849213' #TrackingRef 'AgPlhexim.ccd' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H33 Ag N8 S2' _chemical_formula_sum 'C26 H33 Ag N8 S2' _chemical_formula_weight 629.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9169(4) _cell_length_b 11.1367(4) _cell_length_c 30.0531(13) _cell_angle_alpha 94.157(2) _cell_angle_beta 97.507(2) _cell_angle_gamma 113.230(2) _cell_volume 2693.65(19) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9986 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 26.24 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.552 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296 _exptl_absorpt_coefficient_mu 0.936 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7666 _exptl_absorpt_correction_T_max 0.9815 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 X8 KappaAPEXII' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 50527 _diffrn_reflns_av_R_equivalents 0.0382 _diffrn_reflns_av_sigmaI/netI 0.0542 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 0.69 _diffrn_reflns_theta_max 26.42 _reflns_number_total 10910 _reflns_number_gt 7749 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 Software (Bruker, 2005)' _computing_cell_refinement 'APEX2 Software (Bruker, 2005)' _computing_data_reduction 'APEX2 Software (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2004)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. "C49, C410, C411 and C412 are affected with a considerable disorder degree as shown by its high themal displacement parameters and were refined with isotropic thermal parameters. Some short inter H...H contacts are a consequence of this disorder" ; _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^)+(0.0790P)^2^+25.4224P] 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 10910 _refine_ls_number_parameters 667 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.0982 _refine_ls_R_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.1853 _refine_ls_wR_factor_gt 0.1720 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.88605(6) 0.58185(5) 0.326358(18) 0.02049(15) Uani 1 1 d . . . S1 S 1.0095(2) 0.71714(15) 0.39894(7) 0.0249(4) Uani 1 1 d . . . S2 S 0.8347(2) 0.55856(18) 0.24448(7) 0.0303(4) Uani 1 1 d . . . N11 N 0.8589(7) 0.1003(5) 0.36564(19) 0.0195(12) Uani 1 1 d . . . N12 N 0.8806(6) 0.4277(5) 0.38489(18) 0.0165(11) Uani 1 1 d . . . N13 N 1.0059(6) 0.4808(5) 0.42143(19) 0.0170(11) Uani 1 1 d . . . N14 N 1.1992(7) 0.6629(5) 0.46537(19) 0.0181(11) Uani 1 1 d . . . N21 N 0.4510(7) 0.0929(5) 0.28233(19) 0.0182(11) Uani 1 1 d . . . N22 N 0.7528(6) 0.3316(5) 0.29791(18) 0.0166(11) Uani 1 1 d . . . N23 N 0.6582(6) 0.3062(5) 0.25658(19) 0.0193(12) Uani 1 1 d . . . H230 H 0.5716 0.2306 0.2483 0.023 Uiso 1 1 calc R . . N24 N 0.6173(7) 0.3566(6) 0.1847(2) 0.0218(12) Uani 1 1 d . . . C11 C 0.9080(9) 0.0112(7) 0.3826(2) 0.0240(15) Uani 1 1 d . . . H11 H 0.8984 -0.0624 0.3626 0.029 Uiso 1 1 d R . . C12 C 0.9709(9) 0.0204(7) 0.4276(3) 0.0273(16) Uani 1 1 d . . . H12 H 1.0053 -0.0445 0.4383 0.033 Uiso 1 1 d R . . C13 C 0.9843(8) 0.1263(7) 0.4568(2) 0.0216(14) Uani 1 1 d . . . H13 H 1.0244 0.1340 0.4882 0.026 Uiso 1 1 d R . . C14 C 0.9370(8) 0.2211(6) 0.4400(2) 0.0210(14) Uani 1 1 d . . . H14 H 0.9479 0.2960 0.4596 0.025 Uiso 1 1 d R . . C15 C 0.8751(7) 0.2055(6) 0.3944(2) 0.0149(12) Uani 1 1 d . . . C16 C 0.8211(7) 0.3008(6) 0.3724(2) 0.0149(12) Uani 1 1 d . . . C17 C 1.0710(8) 0.6124(6) 0.4294(2) 0.0165(13) Uani 1 1 d . . . C18 C 1.2429(8) 0.5685(6) 0.4902(2) 0.0208(14) Uani 1 1 d . . . H18A H 1.2580 0.5053 0.4682 0.025 Uiso 1 1 d R . . H18B H 1.1491 0.5177 0.5050 0.025 Uiso 1 1 d R . . C19 C 1.3998(9) 0.6316(7) 0.5263(2) 0.0252(15) Uani 1 1 d . . . H19A H 1.4079 0.5631 0.5445 0.030 Uiso 1 1 d R . . H19B H 1.3878 0.6996 0.5469 0.030 Uiso 1 1 d R . . C21 C 0.3037(9) -0.0071(7) 0.2777(3) 0.0254(15) Uani 1 1 d . . . H21 H 0.2386 -0.0380 0.2482 0.030 Uiso 1 1 d R . . C22 C 0.2385(9) -0.0675(7) 0.3135(3) 0.0266(16) Uani 1 1 d . . . H22 H 0.1320 -0.1384 0.3090 0.032 Uiso 1 1 d R . . C23 C 0.3335(8) -0.0224(6) 0.3565(2) 0.0228(15) Uani 1 1 d . . . H23 H 0.2937 -0.0629 0.3818 0.027 Uiso 1 1 d R . . C24 C 0.4870(8) 0.0821(6) 0.3618(2) 0.0165(13) Uani 1 1 d . . . H24 H 0.5526 0.1154 0.3911 0.020 Uiso 1 1 d R . . C25 C 0.5440(7) 0.1381(6) 0.3242(2) 0.0151(13) Uani 1 1 d . . . C26 C 0.7047(7) 0.2539(6) 0.3284(2) 0.0162(13) Uani 1 1 d . . . C27 C 0.6978(8) 0.3989(7) 0.2277(2) 0.0223(15) Uani 1 1 d . . . C28 C 0.5117(8) 0.2154(7) 0.1682(3) 0.0272(16) Uani 1 1 d . . . H28A H 0.4383 0.2088 0.1395 0.033 Uiso 1 1 calc R . . H28B H 0.4406 0.1776 0.1907 0.033 Uiso 1 1 calc R . . C29 C 0.6104(9) 0.1350(8) 0.1601(3) 0.0322(17) Uani 1 1 d . . . H29A H 0.5374 0.0530 0.1396 0.039 Uiso 1 1 d R . . H29B H 0.6458 0.1095 0.1892 0.039 Uiso 1 1 d R . . C110 C 1.5619(9) 0.6956(8) 0.5079(3) 0.0337(18) Uani 1 1 d . . . H10A H 1.6541 0.6989 0.5309 0.040 Uiso 1 1 d R . . H10B H 1.5573 0.6383 0.4805 0.040 Uiso 1 1 d R . . C111 C 1.6020(8) 0.8338(7) 0.4958(3) 0.0283(16) Uani 1 1 d . . . H11A H 1.7072 0.8642 0.4838 0.034 Uiso 1 1 d R . . H11B H 1.6199 0.8936 0.5239 0.034 Uiso 1 1 d R . . C112 C 1.4703(8) 0.8459(6) 0.4612(2) 0.0202(14) Uani 1 1 d . . . H12A H 1.4578 0.7912 0.4323 0.024 Uiso 1 1 d R . . H12B H 1.5080 0.9387 0.4554 0.024 Uiso 1 1 d R . . C113 C 1.3007(8) 0.8036(6) 0.4762(2) 0.0197(14) Uani 1 1 d . . . H13A H 1.3176 0.8289 0.5093 0.024 Uiso 1 1 d R . . H13B H 1.2402 0.8518 0.4612 0.024 Uiso 1 1 d R . . C210 C 0.7666(11) 0.2086(10) 0.1389(4) 0.053(3) Uani 1 1 d . . . H20A H 0.8581 0.2652 0.1635 0.063 Uiso 1 1 d R . . H20B H 0.8005 0.1423 0.1248 0.063 Uiso 1 1 d R . . C211 C 0.7432(12) 0.2941(10) 0.1029(3) 0.044(2) Uani 1 1 d . . . H21A H 0.8205 0.2992 0.0815 0.053 Uiso 1 1 d R . . H21B H 0.6292 0.2501 0.0854 0.053 Uiso 1 1 d R . . C212 C 0.7730(11) 0.4342(9) 0.1218(3) 0.043(2) Uani 1 1 d . . . H22A H 0.7748 0.4854 0.0962 0.051 Uiso 1 1 d R . . H22B H 0.8838 0.4758 0.1412 0.051 Uiso 1 1 d R . . C213 C 0.6437(10) 0.4435(8) 0.1495(3) 0.0294(17) Uani 1 1 d . . . H23A H 0.6822 0.5358 0.1640 0.035 Uiso 1 1 d R . . H23B H 0.5373 0.4205 0.1290 0.035 Uiso 1 1 d R . . Ag2 Ag 0.21032(6) 0.38886(5) 0.13839(2) 0.02608(16) Uani 1 1 d . . . S3 S 0.3126(2) 0.51767(16) 0.21277(7) 0.0292(4) Uani 1 1 d . . . S4 S 0.1687(2) 0.37751(18) 0.05721(8) 0.0337(5) Uani 1 1 d . . . N31 N -0.0887(7) 0.0470(5) 0.2415(2) 0.0245(13) Uani 1 1 d . . . N32 N 0.1635(7) 0.2240(5) 0.1972(2) 0.0222(13) Uani 1 1 d . . . N33 N 0.1424(7) 0.2779(5) 0.2372(2) 0.0247(13) Uani 1 1 d . . . H330 H 0.0813 0.2272 0.2548 0.030 Uiso 1 1 calc R . . N34 N 0.2113(7) 0.4558(5) 0.2910(2) 0.0239(13) Uani 1 1 d . . . N41 N 0.1678(7) -0.1020(5) 0.1692(2) 0.0246(13) Uani 1 1 d . . . N42 N 0.1210(7) 0.1508(5) 0.1077(2) 0.0237(13) Uani 1 1 d . . . N43 N 0.1667(7) 0.1319(5) 0.0675(2) 0.0234(13) Uani 1 1 d . . . N44 N 0.2234(8) 0.2082(6) 0.0012(2) 0.0304(15) Uani 1 1 d D . . C31 C -0.2212(9) -0.0302(7) 0.2581(3) 0.0281(16) Uani 1 1 d . . . H31 H -0.2314 -0.0042 0.2879 0.034 Uiso 1 1 d R . . C32 C -0.3409(9) -0.1447(7) 0.2345(3) 0.0296(17) Uani 1 1 d . . . H32 H -0.4330 -0.1965 0.2475 0.035 Uiso 1 1 d R . . C33 C -0.3248(9) -0.1833(7) 0.1904(3) 0.0315(17) Uani 1 1 d . . . H33 H -0.4054 -0.2622 0.1728 0.038 Uiso 1 1 d R . . C34 C -0.1890(8) -0.1029(7) 0.1728(3) 0.0240(15) Uani 1 1 d . . . H34 H -0.1757 -0.1260 0.1430 0.029 Uiso 1 1 d R . . C35 C -0.0720(8) 0.0104(6) 0.1991(2) 0.0204(14) Uani 1 1 d . . . C36 C 0.0693(8) 0.1033(6) 0.1805(3) 0.0226(15) Uani 1 1 d . . . C37 C 0.2180(8) 0.4126(6) 0.2492(3) 0.0232(15) Uani 1 1 d . . . C38 C 0.1550(8) 0.3658(6) 0.3249(3) 0.0247(15) Uani 1 1 d . . . H38A H 0.0527 0.2888 0.3106 0.030 Uiso 1 1 calc R . . H38B H 0.1271 0.4121 0.3498 0.030 Uiso 1 1 calc R . . C39 C 0.2836(9) 0.3167(7) 0.3450(3) 0.0269(16) Uani 1 1 d . . . H39A H 0.2722 0.2378 0.3250 0.032 Uiso 1 1 d R . . H39B H 0.2604 0.2898 0.3749 0.032 Uiso 1 1 d R . . C41 C 0.1918(9) -0.2131(7) 0.1666(3) 0.0292(17) Uani 1 1 d . . . H41 H 0.2141 -0.2447 0.1941 0.035 Uiso 1 1 d R . . C42 C 0.1868(10) -0.2842(7) 0.1270(3) 0.0318(18) Uani 1 1 d . . . H42 H 0.2066 -0.3620 0.1270 0.038 Uiso 1 1 d R . . C43 C 0.1526(9) -0.2404(7) 0.0867(3) 0.0289(17) Uani 1 1 d . . . H43 H 0.1450 -0.2888 0.0585 0.035 Uiso 1 1 d R . . C44 C 0.1279(8) -0.1241(6) 0.0878(3) 0.0236(15) Uani 1 1 d . . . H44 H 0.1088 -0.0899 0.0606 0.028 Uiso 1 1 d R . . C45 C 0.1340(8) -0.0579(6) 0.1299(2) 0.0212(14) Uani 1 1 d . . . C46 C 0.1054(8) 0.0644(6) 0.1356(2) 0.0207(14) Uani 1 1 d . . . C47 C 0.1854(8) 0.2296(6) 0.0423(2) 0.0233(15) Uani 1 1 d . . . C48 C 0.2362(9) 0.0802(7) -0.0125(3) 0.0367(19) Uani 1 1 d D . . H48A H 0.2081 0.0617 -0.0459 0.044 Uiso 1 1 calc R . . H48B H 0.1483 0.0100 -0.0007 0.044 Uiso 1 1 calc R . . C49 C 0.3953(15) 0.0641(13) 0.0012(5) 0.090(4) Uani 1 1 d D . . H49A H 0.3755 -0.0287 -0.0082 0.108 Uiso 1 1 calc R . . H49B H 0.4249 0.0811 0.0347 0.108 Uiso 1 1 calc R . . C310 C 0.4631(9) 0.4210(7) 0.3507(3) 0.0262(15) Uani 1 1 d . . . H30A H 0.4989 0.4231 0.3209 0.031 Uiso 1 1 d R . . H30B H 0.5350 0.3922 0.3712 0.031 Uiso 1 1 d R . . C311 C 0.4920(9) 0.5618(7) 0.3695(2) 0.0256(15) Uani 1 1 d . . . H31A H 0.4154 0.5569 0.3911 0.031 Uiso 1 1 d R . . H31B H 0.6065 0.6067 0.3866 0.031 Uiso 1 1 d R . . C312 C 0.4666(8) 0.6446(7) 0.3332(3) 0.0273(16) Uani 1 1 d . . . H32A H 0.5377 0.6448 0.3104 0.033 Uiso 1 1 d R . . H32B H 0.5037 0.7366 0.3476 0.033 Uiso 1 1 d R . . C313 C 0.2852(8) 0.5966(6) 0.3086(3) 0.0263(16) Uani 1 1 d . . . H33A H 0.2180 0.6135 0.3300 0.032 Uiso 1 1 d R . . H33B H 0.2817 0.6479 0.2832 0.032 Uiso 1 1 d R . . C410 C 0.5446(17) 0.1548(12) -0.0187(5) 0.087(4) Uani 1 1 d DU . . H40A H 0.6464 0.1522 -0.0021 0.104 Uiso 1 1 calc R . . H40B H 0.5317 0.1178 -0.0507 0.104 Uiso 1 1 calc R . . C411 C 0.5699(17) 0.2986(13) -0.0175(5) 0.084(4) Uani 1 1 d DU . . H41A H 0.6760 0.3461 -0.0279 0.101 Uiso 1 1 calc R . . H41B H 0.5850 0.3345 0.0147 0.101 Uiso 1 1 calc R . . C412 C 0.4401(16) 0.3360(16) -0.0441(5) 0.096(4) Uani 1 1 d DU . . H42A H 0.4175 0.2921 -0.0756 0.116 Uiso 1 1 calc R . . H42B H 0.4941 0.4320 -0.0452 0.116 Uiso 1 1 calc R . . C413 C 0.2698(10) 0.3088(8) -0.0304(3) 0.039(2) Uani 1 1 d D . . H43A H 0.2719 0.3923 -0.0158 0.046 Uiso 1 1 calc R . . H43B H 0.1838 0.2783 -0.0580 0.046 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 0.0144(3) 0.0163(2) 0.0314(3) 0.0093(2) 0.0041(2) 0.00580(19) S1 0.0204(9) 0.0123(7) 0.0398(11) 0.0070(7) -0.0018(8) 0.0060(7) S2 0.0309(10) 0.0235(9) 0.0332(10) 0.0170(8) 0.0058(8) 0.0053(8) N11 0.017(3) 0.016(3) 0.025(3) 0.001(2) 0.002(2) 0.008(2) N12 0.013(3) 0.013(3) 0.024(3) 0.005(2) 0.001(2) 0.006(2) N13 0.013(3) 0.010(2) 0.025(3) 0.003(2) 0.003(2) 0.002(2) N14 0.016(3) 0.014(3) 0.028(3) 0.003(2) 0.005(2) 0.008(2) N21 0.017(3) 0.015(3) 0.022(3) 0.002(2) 0.000(2) 0.007(2) N22 0.014(3) 0.018(3) 0.022(3) 0.006(2) 0.004(2) 0.009(2) N23 0.010(3) 0.020(3) 0.025(3) 0.009(2) 0.002(2) 0.003(2) N24 0.011(3) 0.029(3) 0.029(3) 0.015(3) 0.005(2) 0.009(2) C11 0.029(4) 0.019(3) 0.030(4) 0.007(3) 0.007(3) 0.015(3) C12 0.027(4) 0.023(4) 0.038(4) 0.012(3) 0.006(3) 0.015(3) C13 0.013(3) 0.024(3) 0.026(4) 0.007(3) 0.002(3) 0.006(3) C14 0.010(3) 0.018(3) 0.031(4) 0.002(3) 0.004(3) 0.002(3) C15 0.012(3) 0.015(3) 0.020(3) 0.000(2) 0.002(2) 0.008(2) C16 0.011(3) 0.015(3) 0.020(3) 0.006(2) 0.006(2) 0.005(2) C17 0.012(3) 0.018(3) 0.019(3) 0.004(2) 0.006(3) 0.005(2) C18 0.022(3) 0.012(3) 0.027(4) 0.003(3) 0.003(3) 0.006(3) C19 0.033(4) 0.017(3) 0.023(4) 0.001(3) 0.001(3) 0.009(3) C21 0.021(4) 0.018(3) 0.031(4) 0.001(3) -0.006(3) 0.004(3) C22 0.017(3) 0.015(3) 0.042(4) 0.009(3) -0.002(3) 0.001(3) C23 0.020(3) 0.017(3) 0.029(4) 0.010(3) 0.006(3) 0.004(3) C24 0.012(3) 0.018(3) 0.016(3) 0.001(2) 0.000(2) 0.004(2) C25 0.013(3) 0.009(3) 0.023(3) -0.002(2) 0.003(3) 0.005(2) C26 0.011(3) 0.014(3) 0.025(3) 0.006(3) 0.006(3) 0.005(2) C27 0.014(3) 0.027(4) 0.033(4) 0.015(3) 0.011(3) 0.011(3) C28 0.014(3) 0.040(4) 0.027(4) 0.014(3) 0.005(3) 0.008(3) C29 0.024(4) 0.033(4) 0.042(5) 0.012(3) 0.005(3) 0.013(3) C110 0.023(4) 0.033(4) 0.047(5) 0.006(4) -0.003(3) 0.017(3) C111 0.011(3) 0.025(4) 0.047(5) 0.012(3) 0.004(3) 0.005(3) C112 0.016(3) 0.015(3) 0.025(4) 0.001(3) 0.001(3) 0.004(3) C113 0.015(3) 0.011(3) 0.031(4) -0.001(3) -0.001(3) 0.004(2) C210 0.034(5) 0.054(6) 0.091(8) 0.036(5) 0.030(5) 0.029(4) C211 0.045(5) 0.063(6) 0.044(5) 0.022(4) 0.033(4) 0.031(5) C212 0.036(5) 0.062(6) 0.046(5) 0.034(5) 0.026(4) 0.026(4) C213 0.032(4) 0.035(4) 0.032(4) 0.018(3) 0.012(3) 0.021(3) Ag2 0.0167(3) 0.0143(2) 0.0488(4) 0.0102(2) 0.0064(2) 0.0068(2) S3 0.0226(9) 0.0103(7) 0.0502(12) 0.0059(7) 0.0072(8) 0.0013(7) S4 0.0277(10) 0.0221(9) 0.0566(13) 0.0213(9) 0.0077(9) 0.0128(8) N31 0.013(3) 0.014(3) 0.043(4) 0.008(2) 0.004(3) 0.001(2) N32 0.014(3) 0.012(3) 0.043(4) 0.005(2) 0.007(3) 0.007(2) N33 0.017(3) 0.013(3) 0.045(4) 0.006(2) 0.013(3) 0.004(2) N34 0.009(3) 0.018(3) 0.045(4) 0.006(3) 0.006(3) 0.005(2) N41 0.024(3) 0.018(3) 0.035(3) 0.006(2) 0.000(3) 0.012(2) N42 0.011(3) 0.016(3) 0.042(4) 0.009(3) 0.004(3) 0.003(2) N43 0.012(3) 0.020(3) 0.035(3) 0.010(2) -0.001(2) 0.003(2) N44 0.023(3) 0.023(3) 0.041(4) 0.015(3) -0.005(3) 0.007(3) C31 0.021(4) 0.027(4) 0.035(4) 0.011(3) 0.004(3) 0.007(3) C32 0.024(4) 0.021(3) 0.038(4) 0.010(3) 0.007(3) 0.000(3) C33 0.023(4) 0.018(3) 0.045(5) 0.005(3) 0.008(3) 0.000(3) C34 0.018(3) 0.022(3) 0.030(4) 0.001(3) 0.004(3) 0.007(3) C35 0.015(3) 0.013(3) 0.036(4) 0.008(3) 0.005(3) 0.006(3) C36 0.013(3) 0.016(3) 0.040(4) 0.007(3) 0.003(3) 0.007(3) C37 0.008(3) 0.015(3) 0.045(5) 0.005(3) -0.002(3) 0.005(2) C38 0.016(3) 0.016(3) 0.045(5) 0.005(3) 0.016(3) 0.006(3) C39 0.027(4) 0.023(3) 0.033(4) 0.007(3) 0.011(3) 0.011(3) C41 0.031(4) 0.029(4) 0.036(4) 0.015(3) 0.007(3) 0.019(3) C42 0.033(4) 0.018(3) 0.055(5) 0.015(3) 0.018(4) 0.016(3) C43 0.027(4) 0.024(4) 0.043(5) 0.007(3) 0.024(3) 0.012(3) C44 0.018(3) 0.018(3) 0.037(4) 0.008(3) 0.012(3) 0.006(3) C45 0.017(3) 0.015(3) 0.032(4) 0.006(3) 0.002(3) 0.008(3) C46 0.012(3) 0.009(3) 0.037(4) 0.006(3) 0.002(3) 0.001(2) C47 0.013(3) 0.017(3) 0.033(4) 0.004(3) -0.007(3) 0.002(3) C48 0.020(4) 0.024(4) 0.062(6) 0.014(4) 0.000(4) 0.006(3) C49 0.093(11) 0.072(9) 0.091(10) 0.001(7) 0.025(8) 0.018(8) C310 0.020(4) 0.035(4) 0.028(4) 0.006(3) 0.006(3) 0.016(3) C311 0.016(3) 0.031(4) 0.026(4) -0.005(3) 0.003(3) 0.006(3) C312 0.010(3) 0.015(3) 0.050(5) 0.004(3) 0.000(3) -0.001(3) C313 0.016(3) 0.013(3) 0.047(5) 0.004(3) 0.005(3) 0.004(3) C410 0.087(4) 0.087(4) 0.087(4) 0.0116(12) 0.0155(12) 0.0353(19) C411 0.084(4) 0.084(4) 0.084(4) 0.0116(11) 0.0147(12) 0.0344(18) C412 0.096(5) 0.096(5) 0.096(5) 0.0159(12) 0.0152(13) 0.038(2) C413 0.042(5) 0.025(4) 0.038(5) 0.010(3) -0.014(4) 0.008(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 S1 2.414(2) . y Ag1 S2 2.419(2) . y Ag1 N12 2.538(5) . y Ag1 N22 2.586(5) . y S1 C17 1.740(6) . ? S2 C27 1.704(7) . ? N11 C11 1.339(8) . ? N11 C15 1.352(8) . ? N12 C16 1.303(8) . ? N12 N13 1.367(8) . ? N13 C17 1.335(8) . ? N14 C17 1.370(8) . ? N14 C113 1.452(8) . ? N14 C18 1.475(8) . ? N21 C21 1.327(9) . ? N21 C25 1.352(8) . ? N22 C26 1.302(8) . ? N22 N23 1.350(8) . ? N23 C27 1.366(8) . ? N23 H230 0.8800 . ? N24 C27 1.344(9) . ? N24 C213 1.464(9) . ? N24 C28 1.484(9) . ? C11 C12 1.375(10) . ? C11 H11 0.9500 . ? C12 C13 1.373(10) . ? C12 H12 0.9500 . ? C13 C14 1.384(9) . ? C13 H13 0.9499 . ? C14 C15 1.381(10) . ? C14 H14 0.9500 . ? C15 C16 1.489(8) . ? C16 C26 1.489(9) . ? C18 C19 1.532(10) . ? C18 H18A 0.9900 . ? C18 H18B 0.9901 . ? C19 C110 1.536(11) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C21 C22 1.383(10) . ? C21 H21 0.9500 . ? C22 C23 1.385(10) . ? C22 H22 0.9500 . ? C23 C24 1.383(9) . ? C23 H23 0.9500 . ? C24 C25 1.389(9) . ? C24 H24 0.9500 . ? C25 C26 1.484(8) . ? C28 C29 1.510(10) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C210 1.557(11) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C110 C111 1.520(10) . ? C110 H10A 0.9900 . ? C110 H10B 0.9900 . ? C111 C112 1.518(10) . ? C111 H11A 0.9900 . ? C111 H11B 0.9900 . ? C112 C113 1.536(9) . ? C112 H12A 0.9900 . ? C112 H12B 0.9900 . ? C113 H13A 0.9900 . ? C113 H13B 0.9900 . ? C210 C211 1.539(12) . ? C210 H20A 0.9900 . ? C210 H20B 0.9900 . ? C211 C212 1.529(13) . ? C211 H21A 0.9900 . ? C211 H21B 0.9900 . ? C212 C213 1.538(10) . ? C212 H22A 0.9900 . ? C212 H22B 0.9900 . ? C213 H23A 0.9900 . ? C213 H23B 0.9900 . ? Ag2 S4 2.406(2) . y Ag2 S3 2.420(2) . y Ag2 N42 2.511(6) . y Ag2 N32 2.594(6) . y S3 C37 1.710(7) . ? S4 C47 1.743(7) . ? N31 C31 1.341(9) . ? N31 C35 1.354(9) . ? N32 C36 1.291(9) . ? N32 N33 1.371(8) . ? N33 C37 1.376(8) . ? N33 H330 0.8800 . ? N34 C37 1.330(10) . ? N34 C313 1.465(8) . ? N34 C38 1.478(9) . ? N41 C41 1.335(9) . ? N41 C45 1.354(9) . ? N42 C46 1.300(9) . ? N42 N43 1.351(9) . ? N43 C47 1.340(9) . ? N44 C47 1.351(10) . ? N44 C413 1.490(9) . ? N44 C48 1.507(9) . ? C31 C32 1.365(10) . ? C31 H31 0.9500 . ? C32 C33 1.407(11) . ? C32 H32 0.9500 . ? C33 C34 1.388(10) . ? C33 H33 0.9500 . ? C34 C35 1.380(10) . ? C34 H34 0.9500 . ? C35 C36 1.486(9) . ? C36 C46 1.500(10) . ? C38 C39 1.528(10) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C310 1.541(10) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C41 C42 1.366(11) . ? C41 H41 0.9500 . ? C42 C43 1.379(11) . ? C42 H42 0.9500 . ? C43 C44 1.395(10) . ? C43 H43 0.9500 . ? C44 C45 1.400(10) . ? C44 H44 0.9500 . ? C45 C46 1.483(9) . ? C48 C49 1.507(13) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C410 1.545(14) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C310 C311 1.535(10) . ? C310 H30A 0.9900 . ? C310 H30B 0.9900 . ? C311 C312 1.529(10) . ? C311 H31A 0.9900 . ? C311 H31B 0.9900 . ? C312 C313 1.548(9) . ? C312 H32A 0.9900 . ? C312 H32B 0.9900 . ? C313 H33A 0.9900 . ? C313 H33B 0.9900 . ? C410 C411 1.523(14) . ? C410 H40A 0.9900 . ? C410 H40B 0.9900 . ? C411 C412 1.530(14) . ? C411 H41A 0.9900 . ? C411 H41B 0.9900 . ? C412 C413 1.545(13) . ? C412 H42A 0.9900 . ? C412 H42B 0.9900 . ? C413 H43A 0.9900 . ? C413 H43B 0.9900 . ? 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 S1 Ag1 S2 150.52(6) . . y S1 Ag1 N12 72.80(13) . . y S2 Ag1 N12 135.26(13) . . y S1 Ag1 N22 135.60(12) . . y S2 Ag1 N22 73.29(13) . . y N12 Ag1 N22 62.81(17) . . y C17 S1 Ag1 101.2(2) . . ? C27 S2 Ag1 105.0(2) . . ? C11 N11 C15 117.7(6) . . ? C16 N12 N13 117.9(5) . . ? C16 N12 Ag1 120.1(4) . . ? N13 N12 Ag1 114.6(3) . . ? C17 N13 N12 114.3(5) . . ? C17 N14 C113 121.8(5) . . ? C17 N14 C18 117.5(5) . . ? C113 N14 C18 120.4(5) . . ? C21 N21 C25 118.8(6) . . ? C26 N22 N23 120.6(5) . . ? C26 N22 Ag1 116.2(4) . . ? N23 N22 Ag1 110.7(4) . . ? N22 N23 C27 119.5(6) . . ? N22 N23 H230 120.2 . . ? C27 N23 H230 120.2 . . ? C27 N24 C213 122.4(6) . . ? C27 N24 C28 122.3(5) . . ? C213 N24 C28 114.9(6) . . ? N11 C11 C12 123.5(7) . . ? N11 C11 H11 118.4 . . ? C12 C11 H11 118.1 . . ? C13 C12 C11 118.4(6) . . ? C13 C12 H12 120.6 . . ? C11 C12 H12 121.0 . . ? C12 C13 C14 119.3(7) . . ? C12 C13 H13 120.3 . . ? C14 C13 H13 120.3 . . ? C15 C14 C13 119.1(6) . . ? C15 C14 H14 120.5 . . ? C13 C14 H14 120.4 . . ? N11 C15 C14 121.9(6) . . ? N11 C15 C16 114.1(5) . . ? C14 C15 C16 124.0(6) . . ? N12 C16 C15 126.4(6) . . ? N12 C16 C26 114.5(5) . . ? C15 C16 C26 118.5(5) . . ? N13 C17 N14 113.0(5) . . ? N13 C17 S1 126.7(5) . . ? N14 C17 S1 120.3(5) . . ? N14 C18 C19 114.6(5) . . ? N14 C18 H18A 108.9 . . ? C19 C18 H18A 108.6 . . ? N14 C18 H18B 108.6 . . ? C19 C18 H18B 108.4 . . ? H18A C18 H18B 107.5 . . ? C18 C19 C110 115.0(6) . . ? C18 C19 H19A 108.5 . . ? C110 C19 H19A 108.5 . . ? C18 C19 H19B 108.4 . . ? C110 C19 H19B 108.6 . . ? H19A C19 H19B 107.5 . . ? N21 C21 C22 123.5(7) . . ? N21 C21 H21 118.4 . . ? C22 C21 H21 118.1 . . ? C21 C22 C23 118.1(6) . . ? C21 C22 H22 121.3 . . ? C23 C22 H22 120.6 . . ? C24 C23 C22 119.0(6) . . ? C24 C23 H23 120.6 . . ? C22 C23 H23 120.4 . . ? C23 C24 C25 119.6(6) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.4 . . ? N21 C25 C24 121.0(6) . . ? N21 C25 C26 117.2(6) . . ? C24 C25 C26 121.7(6) . . ? N22 C26 C25 126.5(6) . . ? N22 C26 C16 112.9(5) . . ? C25 C26 C16 120.2(5) . . ? N24 C27 N23 115.3(6) . . ? N24 C27 S2 121.5(5) . . ? N23 C27 S2 123.1(6) . . ? N24 C28 C29 113.1(6) . . ? N24 C28 H28A 108.9 . . ? C29 C28 H28A 108.9 . . ? N24 C28 H28B 108.9 . . ? C29 C28 H28B 108.9 . . ? H28A C28 H28B 107.8 . . ? C28 C29 C210 113.7(6) . . ? C28 C29 H29A 108.5 . . ? C210 C29 H29A 108.9 . . ? C28 C29 H29B 109.2 . . ? C210 C29 H29B 108.7 . . ? H29A C29 H29B 107.7 . . ? C111 C110 C19 115.7(6) . . ? C111 C110 H10A 108.4 . . ? C19 C110 H10A 108.1 . . ? C111 C110 H10B 108.3 . . ? C19 C110 H10B 108.6 . . ? H10A C110 H10B 107.4 . . ? C112 C111 C110 114.9(6) . . ? C112 C111 H11A 108.3 . . ? C110 C111 H11A 108.6 . . ? C112 C111 H11B 108.7 . . ? C110 C111 H11B 108.5 . . ? H11A C111 H11B 107.5 . . ? C111 C112 C113 113.5(6) . . ? C111 C112 H12A 109.0 . . ? C113 C112 H12A 109.0 . . ? C111 C112 H12B 108.8 . . ? C113 C112 H12B 108.7 . . ? H12A C112 H12B 107.7 . . ? N14 C113 C112 113.4(5) . . ? N14 C113 H13A 108.8 . . ? C112 C113 H13A 109.1 . . ? N14 C113 H13B 108.8 . . ? C112 C113 H13B 108.9 . . ? H13A C113 H13B 107.7 . . ? C211 C210 C29 115.0(7) . . ? C211 C210 H20A 108.9 . . ? C29 C210 H20A 108.6 . . ? C211 C210 H20B 108.3 . . ? C29 C210 H20B 108.4 . . ? H20A C210 H20B 107.5 . . ? C212 C211 C210 114.5(8) . . ? C212 C211 H21A 108.6 . . ? C210 C211 H21A 108.4 . . ? C212 C211 H21B 108.6 . . ? C210 C211 H21B 108.9 . . ? H21A C211 H21B 107.5 . . ? C211 C212 C213 114.9(7) . . ? C211 C212 H22A 108.2 . . ? C213 C212 H22A 108.8 . . ? C211 C212 H22B 108.5 . . ? C213 C212 H22B 108.7 . . ? H22A C212 H22B 107.5 . . ? N24 C213 C212 112.4(6) . . ? N24 C213 H23A 109.1 . . ? C212 C213 H23A 108.7 . . ? N24 C213 H23B 109.3 . . ? C212 C213 H23B 109.4 . . ? H23A C213 H23B 107.9 . . ? S4 Ag2 S3 150.05(6) . . y S4 Ag2 N42 73.85(15) . . y S3 Ag2 N42 135.34(15) . . y S4 Ag2 N32 137.11(14) . . y S3 Ag2 N32 72.77(14) . . y N42 Ag2 N32 63.53(19) . . y C37 S3 Ag2 105.2(3) . . ? C47 S4 Ag2 100.2(3) . . ? C31 N31 C35 118.7(6) . . ? C36 N32 N33 120.4(6) . . ? C36 N32 Ag2 114.2(5) . . ? N33 N32 Ag2 110.6(4) . . ? N32 N33 C37 119.0(6) . . ? N32 N33 H330 120.5 . . ? C37 N33 H330 120.5 . . ? C37 N34 C313 121.8(6) . . ? C37 N34 C38 122.2(6) . . ? C313 N34 C38 115.2(6) . . ? C41 N41 C45 117.8(6) . . ? C46 N42 N43 119.4(6) . . ? C46 N42 Ag2 119.5(5) . . ? N43 N42 Ag2 114.1(4) . . ? C47 N43 N42 114.2(6) . . ? C47 N44 C413 124.0(6) . . ? C47 N44 C48 119.1(6) . . ? C413 N44 C48 116.6(7) . . ? N31 C31 C32 123.5(7) . . ? N31 C31 H31 118.1 . . ? C32 C31 H31 118.4 . . ? C31 C32 C33 118.3(7) . . ? C31 C32 H32 120.8 . . ? C33 C32 H32 120.9 . . ? C34 C33 C32 118.5(7) . . ? C34 C33 H33 120.6 . . ? C32 C33 H33 120.9 . . ? C35 C34 C33 119.7(7) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 120.4 . . ? N31 C35 C34 121.3(6) . . ? N31 C35 C36 117.2(6) . . ? C34 C35 C36 121.3(7) . . ? N32 C36 C35 126.9(7) . . ? N32 C36 C46 112.6(6) . . ? C35 C36 C46 120.3(6) . . ? N34 C37 N33 115.4(6) . . ? N34 C37 S3 122.1(5) . . ? N33 C37 S3 122.5(6) . . ? N34 C38 C39 113.5(5) . . ? N34 C38 H38A 108.9 . . ? C39 C38 H38A 108.9 . . ? N34 C38 H38B 108.9 . . ? C39 C38 H38B 108.9 . . ? H38A C38 H38B 107.7 . . ? C38 C39 C310 113.2(6) . . ? C38 C39 H39A 108.9 . . ? C310 C39 H39A 109.0 . . ? C38 C39 H39B 108.9 . . ? C310 C39 H39B 108.9 . . ? H39A C39 H39B 107.7 . . ? N41 C41 C42 124.3(7) . . ? N41 C41 H41 117.8 . . ? C42 C41 H41 117.9 . . ? C41 C42 C43 118.5(6) . . ? C41 C42 H42 121.1 . . ? C43 C42 H42 120.5 . . ? C42 C43 C44 119.1(7) . . ? C42 C43 H43 120.7 . . ? C44 C43 H43 120.2 . . ? C43 C44 C45 118.6(7) . . ? C43 C44 H44 120.8 . . ? C45 C44 H44 120.6 . . ? N41 C45 C44 121.6(6) . . ? N41 C45 C46 114.4(6) . . ? C44 C45 C46 124.0(6) . . ? N42 C46 C45 128.2(7) . . ? N42 C46 C36 113.9(6) . . ? C45 C46 C36 117.7(6) . . ? N43 C47 N44 114.4(6) . . ? N43 C47 S4 127.2(6) . . ? N44 C47 S4 118.4(5) . . ? N44 C48 C49 120.7(8) . . ? N44 C48 H48A 107.1 . . ? C49 C48 H48A 107.1 . . ? N44 C48 H48B 107.1 . . ? C49 C48 H48B 107.1 . . ? H48A C48 H48B 106.8 . . ? C48 C49 C410 115.2(11) . . ? C48 C49 H49A 108.5 . . ? C410 C49 H49A 108.5 . . ? C48 C49 H49B 108.5 . . ? C410 C49 H49B 108.5 . . ? H49A C49 H49B 107.5 . . ? C311 C310 C39 115.9(6) . . ? C311 C310 H30A 108.4 . . ? C39 C310 H30A 108.3 . . ? C311 C310 H30B 108.4 . . ? C39 C310 H30B 108.3 . . ? H30A C310 H30B 107.4 . . ? C312 C311 C310 114.1(6) . . ? C312 C311 H31A 108.7 . . ? C310 C311 H31A 108.8 . . ? C312 C311 H31B 109.0 . . ? C310 C311 H31B 108.5 . . ? H31A C311 H31B 107.6 . . ? C311 C312 C313 114.3(6) . . ? C311 C312 H32A 108.9 . . ? C313 C312 H32A 108.9 . . ? C311 C312 H32B 108.5 . . ? C313 C312 H32B 108.4 . . ? H32A C312 H32B 107.7 . . ? N34 C313 C312 112.7(5) . . ? N34 C313 H33A 108.9 . . ? C312 C313 H33A 109.1 . . ? N34 C313 H33B 109.1 . . ? C312 C313 H33B 109.2 . . ? H33A C313 H33B 107.7 . . ? C411 C410 C49 116.3(12) . . ? C411 C410 H40A 108.2 . . ? C49 C410 H40A 108.2 . . ? C411 C410 H40B 108.2 . . ? C49 C410 H40B 108.2 . . ? H40A C410 H40B 107.4 . . ? C410 C411 C412 120.7(13) . . ? C410 C411 H41A 107.1 . . ? C412 C411 H41A 107.1 . . ? C410 C411 H41B 107.1 . . ? C412 C411 H41B 107.1 . . ? H41A C411 H41B 106.8 . . ? C411 C412 C413 123.0(11) . . ? C411 C412 H42A 106.6 . . ? C413 C412 H42A 106.6 . . ? C411 C412 H42B 106.6 . . ? C413 C412 H42B 106.6 . . ? H42A C412 H42B 106.5 . . ? N44 C413 C412 113.1(8) . . ? N44 C413 H43A 109.0 . . ? C412 C413 H43A 109.0 . . ? N44 C413 H43B 109.0 . . ? C412 C413 H43B 109.0 . . ? H43A C413 H43B 107.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S2 Ag1 S1 C17 -142.0(2) . . . . ? N12 Ag1 S1 C17 22.5(2) . . . . ? N22 Ag1 S1 C17 24.2(3) . . . . ? S1 Ag1 S2 C27 -173.5(2) . . . . ? N12 Ag1 S2 C27 27.8(3) . . . . ? N22 Ag1 S2 C27 16.5(3) . . . . ? S1 Ag1 N12 C16 -178.7(5) . . . . ? S2 Ag1 N12 C16 -9.5(6) . . . . ? N22 Ag1 N12 C16 2.7(4) . . . . ? S1 Ag1 N12 N13 -29.3(4) . . . . ? S2 Ag1 N12 N13 139.9(3) . . . . ? N22 Ag1 N12 N13 152.1(4) . . . . ? C16 N12 N13 C17 173.8(6) . . . . ? Ag1 N12 N13 C17 23.7(6) . . . . ? S1 Ag1 N22 C26 18.5(5) . . . . ? S2 Ag1 N22 C26 -168.5(5) . . . . ? N12 Ag1 N22 C26 20.4(4) . . . . ? S1 Ag1 N22 N23 161.0(3) . . . . ? S2 Ag1 N22 N23 -26.1(4) . . . . ? N12 Ag1 N22 N23 162.9(4) . . . . ? C26 N22 N23 C27 170.0(6) . . . . ? Ag1 N22 N23 C27 29.4(7) . . . . ? C15 N11 C11 C12 1.1(10) . . . . ? N11 C11 C12 C13 0.0(11) . . . . ? C11 C12 C13 C14 -1.0(10) . . . . ? C12 C13 C14 C15 1.0(10) . . . . ? C11 N11 C15 C14 -1.2(9) . . . . ? C11 N11 C15 C16 178.7(6) . . . . ? C13 C14 C15 N11 0.2(9) . . . . ? C13 C14 C15 C16 -179.7(6) . . . . ? N13 N12 C16 C15 0.5(9) . . . . ? Ag1 N12 C16 C15 148.9(5) . . . . ? N13 N12 C16 C26 -170.8(5) . . . . ? Ag1 N12 C16 C26 -22.4(7) . . . . ? N11 C15 C16 N12 -149.5(6) . . . . ? C14 C15 C16 N12 30.3(10) . . . . ? N11 C15 C16 C26 21.5(8) . . . . ? C14 C15 C16 C26 -158.7(6) . . . . ? N12 N13 C17 N14 -178.3(5) . . . . ? N12 N13 C17 S1 1.3(8) . . . . ? C113 N14 C17 N13 172.0(6) . . . . ? C18 N14 C17 N13 -1.5(8) . . . . ? C113 N14 C17 S1 -7.6(8) . . . . ? C18 N14 C17 S1 178.9(5) . . . . ? Ag1 S1 C17 N13 -24.9(6) . . . . ? Ag1 S1 C17 N14 154.7(5) . . . . ? C17 N14 C18 C19 173.1(6) . . . . ? C113 N14 C18 C19 -0.5(9) . . . . ? N14 C18 C19 C110 -68.0(8) . . . . ? C25 N21 C21 C22 0.6(10) . . . . ? N21 C21 C22 C23 -1.0(11) . . . . ? C21 C22 C23 C24 1.2(10) . . . . ? C22 C23 C24 C25 -1.0(10) . . . . ? C21 N21 C25 C24 -0.3(9) . . . . ? C21 N21 C25 C26 -177.3(6) . . . . ? C23 C24 C25 N21 0.6(9) . . . . ? C23 C24 C25 C26 177.5(6) . . . . ? N23 N22 C26 C25 -4.4(10) . . . . ? Ag1 N22 C26 C25 134.2(5) . . . . ? N23 N22 C26 C16 -177.4(5) . . . . ? Ag1 N22 C26 C16 -38.8(6) . . . . ? N21 C25 C26 N22 13.6(9) . . . . ? C24 C25 C26 N22 -163.4(6) . . . . ? N21 C25 C26 C16 -173.9(5) . . . . ? C24 C25 C26 C16 9.1(9) . . . . ? N12 C16 C26 N22 40.9(8) . . . . ? C15 C16 C26 N22 -131.2(6) . . . . ? N12 C16 C26 C25 -132.6(6) . . . . ? C15 C16 C26 C25 55.4(8) . . . . ? C213 N24 C27 N23 179.3(6) . . . . ? C28 N24 C27 N23 -8.6(9) . . . . ? C213 N24 C27 S2 1.1(9) . . . . ? C28 N24 C27 S2 173.3(5) . . . . ? N22 N23 C27 N24 168.0(5) . . . . ? N22 N23 C27 S2 -13.9(9) . . . . ? Ag1 S2 C27 N24 167.4(5) . . . . ? Ag1 S2 C27 N23 -10.6(6) . . . . ? C27 N24 C28 C29 -76.1(8) . . . . ? C213 N24 C28 C29 96.6(7) . . . . ? N24 C28 C29 C210 -39.0(10) . . . . ? C18 C19 C110 C111 81.7(8) . . . . ? C19 C110 C111 C112 -57.4(9) . . . . ? C110 C111 C112 C113 59.3(9) . . . . ? C17 N14 C113 C112 -102.4(7) . . . . ? C18 N14 C113 C112 70.9(8) . . . . ? C111 C112 C113 N14 -86.1(7) . . . . ? C28 C29 C210 C211 -38.7(12) . . . . ? C29 C210 C211 C212 86.5(11) . . . . ? C210 C211 C212 C213 -68.2(10) . . . . ? C27 N24 C213 C212 94.9(9) . . . . ? C28 N24 C213 C212 -77.8(8) . . . . ? C211 C212 C213 N24 51.0(10) . . . . ? S4 Ag2 S3 C37 163.2(2) . . . . ? N42 Ag2 S3 C37 -32.4(3) . . . . ? N32 Ag2 S3 C37 -20.3(3) . . . . ? S3 Ag2 S4 C47 147.6(2) . . . . ? N42 Ag2 S4 C47 -21.1(3) . . . . ? N32 Ag2 S4 C47 -27.6(3) . . . . ? S4 Ag2 N32 C36 -14.4(6) . . . . ? S3 Ag2 N32 C36 168.1(5) . . . . ? N42 Ag2 N32 C36 -21.4(4) . . . . ? S4 Ag2 N32 N33 -154.0(3) . . . . ? S3 Ag2 N32 N33 28.5(4) . . . . ? N42 Ag2 N32 N33 -160.9(5) . . . . ? C36 N32 N33 C37 -165.9(6) . . . . ? Ag2 N32 N33 C37 -29.2(7) . . . . ? S4 Ag2 N42 C46 -179.3(5) . . . . ? S3 Ag2 N42 C46 8.7(6) . . . . ? N32 Ag2 N42 C46 -4.2(5) . . . . ? S4 Ag2 N42 N43 30.2(4) . . . . ? S3 Ag2 N42 N43 -141.8(4) . . . . ? N32 Ag2 N42 N43 -154.7(5) . . . . ? C46 N42 N43 C47 -177.4(6) . . . . ? Ag2 N42 N43 C47 -26.9(6) . . . . ? C35 N31 C31 C32 0.3(11) . . . . ? N31 C31 C32 C33 -0.4(12) . . . . ? C31 C32 C33 C34 -0.5(11) . . . . ? C32 C33 C34 C35 1.4(11) . . . . ? C31 N31 C35 C34 0.7(10) . . . . ? C31 N31 C35 C36 175.5(6) . . . . ? C33 C34 C35 N31 -1.5(10) . . . . ? C33 C34 C35 C36 -176.1(6) . . . . ? N33 N32 C36 C35 2.6(10) . . . . ? Ag2 N32 C36 C35 -132.7(6) . . . . ? N33 N32 C36 C46 177.0(6) . . . . ? Ag2 N32 C36 C46 41.7(6) . . . . ? N31 C35 C36 N32 -11.7(10) . . . . ? C34 C35 C36 N32 163.1(7) . . . . ? N31 C35 C36 C46 174.2(6) . . . . ? C34 C35 C36 C46 -11.0(9) . . . . ? C313 N34 C37 N33 -179.6(6) . . . . ? C38 N34 C37 N33 10.9(9) . . . . ? C313 N34 C37 S3 -0.2(9) . . . . ? C38 N34 C37 S3 -169.7(5) . . . . ? N32 N33 C37 N34 -170.9(6) . . . . ? N32 N33 C37 S3 9.7(9) . . . . ? Ag2 S3 C37 N34 -163.0(5) . . . . ? Ag2 S3 C37 N33 16.4(6) . . . . ? C37 N34 C38 C39 75.6(8) . . . . ? C313 N34 C38 C39 -94.6(7) . . . . ? N34 C38 C39 C310 35.4(9) . . . . ? C45 N41 C41 C42 1.0(11) . . . . ? N41 C41 C42 C43 -0.9(12) . . . . ? C41 C42 C43 C44 1.3(11) . . . . ? C42 C43 C44 C45 -1.8(10) . . . . ? C41 N41 C45 C44 -1.5(10) . . . . ? C41 N41 C45 C46 178.8(6) . . . . ? C43 C44 C45 N41 1.9(10) . . . . ? C43 C44 C45 C46 -178.3(6) . . . . ? N43 N42 C46 C45 0.9(10) . . . . ? Ag2 N42 C46 C45 -148.0(6) . . . . ? N43 N42 C46 C36 174.7(5) . . . . ? Ag2 N42 C46 C36 25.8(7) . . . . ? N41 C45 C46 N42 156.8(7) . . . . ? C44 C45 C46 N42 -22.9(11) . . . . ? N41 C45 C46 C36 -16.8(9) . . . . ? C44 C45 C46 C36 163.4(6) . . . . ? N32 C36 C46 N42 -45.9(8) . . . . ? C35 C36 C46 N42 128.9(6) . . . . ? N32 C36 C46 C45 128.6(6) . . . . ? C35 C36 C46 C45 -56.6(8) . . . . ? N42 N43 C47 N44 -177.1(6) . . . . ? N42 N43 C47 S4 3.9(9) . . . . ? C413 N44 C47 N43 -172.4(6) . . . . ? C48 N44 C47 N43 1.7(9) . . . . ? C413 N44 C47 S4 6.7(9) . . . . ? C48 N44 C47 S4 -179.2(5) . . . . ? Ag2 S4 C47 N43 20.6(6) . . . . ? Ag2 S4 C47 N44 -158.5(5) . . . . ? C47 N44 C48 C49 -85.2(10) . . . . ? C413 N44 C48 C49 89.3(10) . . . . ? N44 C48 C49 C410 -63.9(14) . . . . ? C38 C39 C310 C311 42.5(9) . . . . ? C39 C310 C311 C312 -88.1(8) . . . . ? C310 C311 C312 C313 67.2(8) . . . . ? C37 N34 C313 C312 -91.4(8) . . . . ? C38 N34 C313 C312 78.7(7) . . . . ? C311 C312 C313 N34 -51.5(9) . . . . ? C48 C49 C410 C411 44.4(17) . . . . ? C49 C410 C411 C412 -63.6(18) . . . . ? C410 C411 C412 C413 71.7(19) . . . . ? C47 N44 C413 C412 123.6(10) . . . . ? C48 N44 C413 C412 -50.6(10) . . . . ? C411 C412 C413 N44 -18.1(17) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N23 H230 N21 0.88 1.94 2.614(7) 132.2 . N33 H330 N31 0.88 1.95 2.610(8) 130.4 . _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 3.132 _refine_diff_density_min -1.051 _refine_diff_density_rms 0.162 #============================================================================== data_10gs02 _database_code_depnum_ccdc_archive 'CCDC 849214' #TrackingRef 'AgPlhexim.ccd' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C98 H92 Ag2 N8 P4 S2, 2(C H4 O)' _chemical_formula_sum 'C100 H100 Ag2 N8 O2 P4 S2' _chemical_formula_weight 1849.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 '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' P P 0.1023 0.0942 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 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' _cell_length_a 16.4497(13) _cell_length_b 21.1861(18) _cell_length_c 26.192(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.298(3) _cell_angle_gamma 90.00 _cell_volume 8761.2(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 857 _cell_measurement_theta_min 2.5145 _cell_measurement_theta_max 18.637 _exptl_crystal_description prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.402 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3832 _exptl_absorpt_coefficient_mu 0.624 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9346 _exptl_absorpt_correction_T_max 0.9755 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 X8 KappaAPEXII' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 29885 _diffrn_reflns_av_R_equivalents 0.0735 _diffrn_reflns_av_sigmaI/netI 0.1573 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 23.26 _reflns_number_total 6293 _reflns_number_gt 3512 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 Software (Bruker, 2005)' _computing_cell_refinement 'APEX2 Software (Bruker, 2005)' _computing_data_reduction 'APEX2 Software (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2004)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. "C55 and C56 are affected with a considerable disorder degree. Final refinement included the displacement-coefficient restrains 0.01 for these atoms and for C81 to prevent becoming non-positive definite" ; _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^)+(0.0306P)^2^+6.3529P] 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 6293 _refine_ls_number_parameters 542 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.1412 _refine_ls_R_factor_gt 0.0613 _refine_ls_wR_factor_ref 0.1289 _refine_ls_wR_factor_gt 0.1017 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.25837(4) 0.42340(3) 0.18110(3) 0.01587(18) Uani 1 1 d . . . S1 S 0.25922(14) 0.35058(10) 0.26253(9) 0.0236(6) Uani 1 1 d . . . P1 P 0.17024(13) 0.51668(10) 0.17528(9) 0.0190(6) Uani 1 1 d . . . P2 P 0.24358(13) 0.34409(10) 0.11083(9) 0.0148(5) Uani 1 1 d . . . N11 N 0.3766(4) 0.4814(3) 0.1402(3) 0.0175(17) Uani 1 1 d . . . N12 N 0.3941(4) 0.4332(3) 0.2420(2) 0.0151(16) Uani 1 1 d . . . N13 N 0.4175(4) 0.4048(3) 0.2909(3) 0.0157(17) Uani 1 1 d . . . N14 N 0.3833(4) 0.3438(3) 0.3531(3) 0.0263(19) Uani 1 1 d . . . C11 C 0.3654(5) 0.5136(4) 0.0949(3) 0.027(2) Uani 1 1 d . . . H11 H 0.3235 0.5031 0.0684 0.033 Uiso 1 1 d R . . C12 C 0.4162(5) 0.5635(4) 0.0880(3) 0.027(2) Uani 1 1 d . . . H12 H 0.4068 0.5831 0.0582 0.033 Uiso 1 1 d R . . C13 C 0.4834(5) 0.5796(4) 0.1308(3) 0.026(2) Uani 1 1 d . . . H13 H 0.5161 0.6106 0.1287 0.031 Uiso 1 1 d R . . C14 C 0.4974(5) 0.5460(4) 0.1774(3) 0.024(2) Uani 1 1 d . . . H14 H 0.5400 0.5546 0.2041 0.029 Uiso 1 1 d R . . C15 C 0.4426(5) 0.4982(4) 0.1808(3) 0.015(2) Uani 1 1 d . . . C16 C 0.4565(4) 0.4627(3) 0.2317(3) 0.0133(19) Uani 1 1 d . . . C17 C 0.3588(5) 0.3689(4) 0.3031(3) 0.019(2) Uani 1 1 d . . . C18 C 0.4601(5) 0.3660(4) 0.3924(3) 0.034(3) Uani 1 1 d . . . H18A H 0.4983 0.3762 0.3751 0.041 Uiso 1 1 d R . . H18B H 0.4817 0.3341 0.4148 0.041 Uiso 1 1 d R . . C19 C 0.4472(5) 0.4217(5) 0.4243(4) 0.048(3) Uani 1 1 d . . . H19A H 0.4855 0.4195 0.4565 0.057 Uiso 1 1 d R . . H19B H 0.4590 0.4567 0.4082 0.057 Uiso 1 1 d R . . C20 C 0.3618(6) 0.4289(5) 0.4326(4) 0.051(3) Uani 1 1 d . . . H20A H 0.3662 0.4582 0.4580 0.061 Uiso 1 1 d R . . H20B H 0.3269 0.4445 0.4024 0.061 Uiso 1 1 d R . . C21 C 0.3198(7) 0.3734(5) 0.4466(4) 0.060(4) Uani 1 1 d . . . H21A H 0.2827 0.3863 0.4639 0.072 Uiso 1 1 d R . . H21B H 0.3601 0.3508 0.4697 0.072 Uiso 1 1 d R . . C22 C 0.2755(6) 0.3282(4) 0.4016(4) 0.042(3) Uani 1 1 d . . . H22A H 0.2498 0.2973 0.4150 0.050 Uiso 1 1 d R . . H22B H 0.2351 0.3502 0.3780 0.050 Uiso 1 1 d R . . C23 C 0.3328(5) 0.2984(4) 0.3724(4) 0.032(2) Uani 1 1 d . . . H23A H 0.3682 0.2720 0.3950 0.038 Uiso 1 1 d R . . H23B H 0.3022 0.2754 0.3447 0.038 Uiso 1 1 d R . . C31 C 0.1547(5) 0.5695(4) 0.1189(3) 0.020(2) Uani 1 1 d . . . C32 C 0.2210(6) 0.6082(4) 0.1146(4) 0.034(3) Uani 1 1 d . . . H32 H 0.2670 0.6090 0.1403 0.041 Uiso 1 1 d R . . C33 C 0.2150(7) 0.6455(5) 0.0712(4) 0.046(3) Uani 1 1 d . . . H33 H 0.2571 0.6689 0.0699 0.055 Uiso 1 1 d R . . C34 C 0.1424(7) 0.6457(4) 0.0303(4) 0.041(3) Uani 1 1 d . . . H34 H 0.1386 0.6695 0.0031 0.049 Uiso 1 1 d R . . C35 C 0.0769(7) 0.6080(5) 0.0319(4) 0.051(3) Uani 1 1 d . . . H35 H 0.0318 0.6073 0.0055 0.061 Uiso 1 1 d R . . C36 C 0.0829(5) 0.5698(5) 0.0765(3) 0.035(3) Uani 1 1 d . . . H36 H 0.0406 0.5465 0.0775 0.042 Uiso 1 1 d R . . C41 C 0.2085(5) 0.5685(4) 0.2330(3) 0.017(2) Uani 1 1 d . . . C42 C 0.2619(5) 0.5428(4) 0.2782(3) 0.019(2) Uani 1 1 d . . . H42 H 0.2781 0.5043 0.2779 0.023 Uiso 1 1 d R . . C43 C 0.2902(5) 0.5787(4) 0.3242(3) 0.021(2) Uani 1 1 d . . . H43 H 0.3224 0.5616 0.3525 0.025 Uiso 1 1 d R . . C44 C 0.2670(5) 0.6408(4) 0.3245(4) 0.027(2) Uani 1 1 d . . . H44 H 0.2843 0.6627 0.3531 0.033 Uiso 1 1 d R . . C45 C 0.2152(5) 0.6672(4) 0.2790(4) 0.028(2) Uani 1 1 d . . . H45 H 0.2011 0.7063 0.2789 0.034 Uiso 1 1 d R . . C46 C 0.1857(5) 0.6323(4) 0.2333(4) 0.025(2) Uani 1 1 d . . . H46 H 0.1539 0.6496 0.2050 0.030 Uiso 1 1 d R . . C51 C 0.0630(5) 0.4976(4) 0.1748(4) 0.022(2) Uani 1 1 d . . . C52 C 0.0044(5) 0.5390(4) 0.1817(3) 0.025(2) Uani 1 1 d . . . H52 H 0.0187 0.5781 0.1864 0.030 Uiso 1 1 d R . . C53 C -0.0777(5) 0.5217(4) 0.1817(3) 0.025(2) Uani 1 1 d . . . H53 H -0.1128 0.5498 0.1861 0.030 Uiso 1 1 d R . . C54 C -0.1010(6) 0.4630(5) 0.1746(5) 0.071(4) Uani 1 1 d . . . H54 H -0.1490 0.4505 0.1781 0.085 Uiso 1 1 d R . . C55 C -0.0442(7) 0.4198(6) 0.1647(6) 0.099(4) Uani 1 1 d U . . H55 H -0.0616 0.3826 0.1536 0.118 Uiso 1 1 d R . . C56 C 0.0376(7) 0.4367(5) 0.1668(5) 0.085(4) Uani 1 1 d U . . H56 H 0.0736 0.4079 0.1648 0.102 Uiso 1 1 d R . . C61 C 0.2404(5) 0.3795(3) 0.0470(3) 0.0124(19) Uani 1 1 d . . . C62 C 0.2998(5) 0.3702(4) 0.0198(3) 0.022(2) Uani 1 1 d . . . H62 H 0.3405 0.3439 0.0320 0.026 Uiso 1 1 d R . . C63 C 0.2961(5) 0.4027(4) -0.0263(3) 0.025(2) Uani 1 1 d . . . H63 H 0.3337 0.3963 -0.0429 0.030 Uiso 1 1 d R . . C64 C 0.2314(6) 0.4459(4) -0.0463(3) 0.029(2) Uani 1 1 d . . . H64 H 0.2285 0.4653 -0.0756 0.035 Uiso 1 1 d R . . C65 C 0.1723(5) 0.4568(4) -0.0196(3) 0.027(2) Uani 1 1 d . . . H65 H 0.1326 0.4839 -0.0315 0.032 Uiso 1 1 d R . . C66 C 0.1771(5) 0.4238(4) 0.0272(3) 0.023(2) Uani 1 1 d . . . H66 H 0.1403 0.4306 0.0443 0.028 Uiso 1 1 d R . . C71 C 0.3292(5) 0.2864(3) 0.1219(3) 0.0117(19) Uani 1 1 d U . . C72 C 0.3994(5) 0.2952(4) 0.1648(3) 0.016(2) Uani 1 1 d . . . H72 H 0.4005 0.3257 0.1867 0.019 Uiso 1 1 d R . . C73 C 0.4680(5) 0.2542(4) 0.1730(4) 0.031(2) Uani 1 1 d . . . H73 H 0.5120 0.2598 0.1996 0.037 Uiso 1 1 d R . . C74 C 0.4665(5) 0.2054(4) 0.1387(3) 0.026(2) Uani 1 1 d . . . H74 H 0.5093 0.1805 0.1435 0.031 Uiso 1 1 d R . . C75 C 0.3953(5) 0.1953(4) 0.0968(3) 0.026(2) Uani 1 1 d . . . H75 H 0.3943 0.1647 0.0751 0.031 Uiso 1 1 d R . . C76 C 0.3264(5) 0.2347(4) 0.0882(3) 0.017(2) Uani 1 1 d . . . H76 H 0.2817 0.2272 0.0625 0.021 Uiso 1 1 d R . . C81 C 0.1456(5) 0.2971(3) 0.0953(3) 0.0103(19) Uani 1 1 d U . . C82 C 0.1081(5) 0.2858(3) 0.1352(3) 0.020(2) Uani 1 1 d . . . H82 H 0.1327 0.2984 0.1671 0.024 Uiso 1 1 d R . . C83 C 0.0321(5) 0.2545(4) 0.1250(4) 0.027(2) Uani 1 1 d . . . H83 H 0.0086 0.2484 0.1501 0.033 Uiso 1 1 d R . . C84 C -0.0068(6) 0.2332(4) 0.0738(4) 0.028(2) Uani 1 1 d . . . H84 H -0.0544 0.2136 0.0670 0.034 Uiso 1 1 d R . . C85 C 0.0307(5) 0.2429(4) 0.0339(3) 0.029(2) Uani 1 1 d . . . H85 H 0.0074 0.2283 0.0026 0.035 Uiso 1 1 d R . . C86 C 0.1060(5) 0.2753(4) 0.0440(3) 0.022(2) Uani 1 1 d . . . H86 H 0.1285 0.2827 0.0187 0.027 Uiso 1 1 d R . . O1A O 0.0992(19) 0.2719(11) 0.2875(15) 0.112(13) Uani 0.69(5) 1 d P . . H1A H 0.1429 0.2890 0.3049 0.169 Uiso 0.69(5) 1 d PR . . O1B O 0.149(2) 0.245(2) 0.3188(12) 0.058(14) Uani 0.31(5) 1 d P . . H1B H 0.1739 0.2265 0.3464 0.087 Uiso 0.31(5) 1 d PR . . C2 C 0.1113(10) 0.2066(7) 0.2793(7) 0.111(6) Uani 1 1 d . . . H2A H 0.1533 0.2031 0.2643 0.166 Uiso 1 1 d R . . H2B H 0.0652 0.1878 0.2589 0.166 Uiso 1 1 d R . . H2C H 0.1263 0.1883 0.3112 0.166 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0135(3) 0.0171(3) 0.0160(4) -0.0037(4) 0.0025(3) 0.0011(4) S1 0.0216(13) 0.0271(14) 0.0212(14) 0.0015(11) 0.0045(12) -0.0111(12) P1 0.0148(12) 0.0176(13) 0.0245(15) -0.0038(11) 0.0056(11) 0.0019(11) P2 0.0148(12) 0.0156(13) 0.0134(14) -0.0012(11) 0.0027(11) -0.0014(11) N11 0.018(4) 0.022(4) 0.011(4) -0.001(4) 0.003(4) 0.001(3) N12 0.015(4) 0.016(4) 0.013(4) -0.001(3) 0.002(3) -0.001(3) N13 0.013(4) 0.017(4) 0.018(4) 0.004(3) 0.005(3) -0.001(3) N14 0.022(4) 0.035(5) 0.021(5) 0.010(4) 0.005(4) -0.002(4) C11 0.038(6) 0.020(5) 0.015(6) 0.000(5) -0.006(5) -0.002(5) C12 0.042(6) 0.018(6) 0.018(6) 0.012(4) 0.002(5) 0.002(5) C13 0.023(5) 0.020(5) 0.031(6) 0.014(5) 0.004(5) 0.009(5) C14 0.009(5) 0.032(6) 0.028(6) 0.006(5) -0.001(4) 0.001(4) C15 0.014(5) 0.011(5) 0.023(6) 0.000(4) 0.010(5) 0.008(4) C16 0.012(5) 0.017(5) 0.009(5) 0.000(4) 0.000(4) 0.001(4) C17 0.022(5) 0.019(5) 0.016(6) -0.008(4) 0.005(4) 0.001(4) C18 0.018(5) 0.061(7) 0.024(6) 0.015(5) 0.007(5) -0.002(5) C19 0.034(6) 0.038(6) 0.061(8) -0.030(7) -0.001(6) 0.002(6) C20 0.049(7) 0.045(7) 0.056(8) -0.013(7) 0.012(6) 0.001(6) C21 0.075(9) 0.071(9) 0.049(8) -0.025(7) 0.045(7) -0.019(7) C22 0.053(7) 0.048(7) 0.029(7) 0.003(5) 0.019(6) 0.004(6) C23 0.040(6) 0.027(6) 0.034(6) 0.012(5) 0.020(5) -0.004(5) C31 0.025(5) 0.011(5) 0.019(5) -0.005(4) 0.000(4) 0.007(4) C32 0.038(6) 0.029(6) 0.032(7) 0.017(5) 0.006(5) 0.004(5) C33 0.054(8) 0.041(7) 0.042(8) 0.004(6) 0.015(7) 0.001(6) C34 0.064(8) 0.036(7) 0.033(7) 0.013(6) 0.031(7) 0.024(6) C35 0.038(7) 0.083(9) 0.027(7) 0.005(6) 0.002(6) 0.018(7) C36 0.020(5) 0.060(7) 0.027(6) 0.002(6) 0.007(5) 0.009(6) C41 0.009(4) 0.020(5) 0.022(5) -0.014(5) 0.008(4) 0.000(4) C42 0.020(5) 0.015(5) 0.030(6) -0.005(5) 0.018(5) -0.002(4) C43 0.022(5) 0.025(5) 0.021(5) 0.001(5) 0.017(4) -0.005(5) C44 0.032(6) 0.024(6) 0.036(7) -0.014(5) 0.025(6) -0.006(5) C45 0.034(6) 0.018(5) 0.038(7) -0.006(5) 0.018(5) 0.009(5) C46 0.024(5) 0.024(6) 0.032(6) -0.005(5) 0.015(5) -0.001(5) C51 0.011(5) 0.017(5) 0.036(6) -0.006(5) 0.002(5) 0.002(4) C52 0.029(6) 0.017(5) 0.029(6) 0.003(5) 0.008(5) 0.006(5) C53 0.017(5) 0.035(6) 0.024(6) 0.002(5) 0.007(5) 0.008(5) C54 0.031(7) 0.032(7) 0.164(14) -0.026(8) 0.051(8) 0.001(6) C55 0.057(7) 0.056(7) 0.184(10) -0.024(7) 0.037(7) -0.012(6) C56 0.039(6) 0.060(7) 0.159(9) -0.031(7) 0.032(6) -0.008(6) C61 0.013(5) 0.013(5) 0.011(5) -0.003(4) 0.003(4) -0.002(4) C62 0.030(5) 0.012(5) 0.019(6) 0.000(4) 0.000(5) 0.001(4) C63 0.032(6) 0.027(6) 0.017(6) 0.003(4) 0.011(5) 0.000(5) C64 0.042(6) 0.026(6) 0.011(5) 0.001(4) -0.005(5) -0.014(5) C65 0.034(6) 0.020(5) 0.023(6) 0.000(5) 0.002(5) -0.010(5) C66 0.026(5) 0.024(5) 0.017(5) 0.010(5) 0.002(4) -0.004(5) C71 0.012(4) 0.011(4) 0.015(4) 0.004(3) 0.010(3) -0.002(3) C72 0.021(5) 0.014(5) 0.015(5) -0.004(4) 0.008(4) 0.003(4) C73 0.024(6) 0.037(6) 0.029(6) 0.002(5) 0.005(5) 0.003(5) C74 0.030(6) 0.019(5) 0.027(6) -0.001(5) 0.007(5) -0.004(5) C75 0.031(6) 0.017(5) 0.027(6) -0.006(5) 0.003(5) -0.003(5) C76 0.014(5) 0.023(5) 0.010(5) -0.001(4) -0.003(4) -0.001(4) C81 0.012(4) 0.006(4) 0.012(5) 0.001(4) 0.003(4) 0.007(3) C82 0.031(6) 0.013(5) 0.015(5) -0.004(4) 0.005(5) -0.001(4) C83 0.029(6) 0.022(5) 0.029(6) 0.002(5) 0.005(5) -0.007(5) C84 0.024(5) 0.016(6) 0.039(7) 0.010(5) 0.000(5) -0.008(5) C85 0.037(6) 0.026(6) 0.016(6) -0.005(5) -0.008(5) -0.012(5) C86 0.030(6) 0.020(5) 0.017(6) 0.001(4) 0.006(5) -0.003(5) O1A 0.111(19) 0.089(15) 0.16(3) -0.045(16) 0.08(2) -0.039(13) O1B 0.03(2) 0.12(3) 0.012(17) 0.021(17) -0.004(13) -0.014(19) C2 0.094(13) 0.125(18) 0.122(18) -0.009(13) 0.045(13) -0.005(12) _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 N12 2.360(6) . y Ag1 P1 2.430(2) . y Ag1 P2 2.453(2) . y Ag1 S1 2.629(2) . y Ag1 N11 2.757(6) . y S1 C17 1.728(8) . ? P1 C51 1.806(8) . ? P1 C31 1.813(8) . ? P1 C41 1.831(8) . ? P2 C61 1.821(8) . ? P2 C71 1.826(7) . ? P2 C81 1.839(7) . ? N11 C11 1.337(9) . ? N11 C15 1.339(10) . ? N12 C16 1.293(9) . ? N12 N13 1.369(8) . ? N13 C17 1.338(9) . ? N14 C17 1.365(10) . ? N14 C23 1.452(9) . ? N14 C18 1.465(10) . ? C11 C12 1.389(10) . ? C11 H11 0.8600 . ? C12 C13 1.379(11) . ? C12 H12 0.8600 . ? C13 C14 1.375(10) . ? C13 H13 0.8600 . ? C14 C15 1.375(10) . ? C14 H14 0.8600 . ? C15 C16 1.490(10) . ? C16 C16 1.484(14) 2_655 ? C18 C19 1.495(11) . ? C18 H18A 0.9000 . ? C18 H18B 0.9000 . ? C19 C20 1.488(11) . ? C19 H19A 0.9000 . ? C19 H19B 0.9000 . ? C20 C21 1.461(12) . ? C20 H20A 0.9000 . ? C20 H20B 0.9000 . ? C21 C22 1.535(12) . ? C21 H21A 0.9000 . ? C21 H21B 0.9000 . ? C22 C23 1.510(10) . ? C22 H22A 0.9000 . ? C22 H22B 0.9000 . ? C23 H23A 0.9000 . ? C23 H23B 0.9000 . ? C31 C36 1.376(10) . ? C31 C32 1.394(11) . ? C32 C33 1.367(11) . ? C32 H32 0.8600 . ? C33 C34 1.362(12) . ? C33 H33 0.8600 . ? C34 C35 1.351(12) . ? C34 H34 0.8600 . ? C35 C36 1.403(12) . ? C35 H35 0.8600 . ? C36 H36 0.8600 . ? C41 C42 1.374(10) . ? C41 C46 1.403(10) . ? C42 C43 1.389(10) . ? C42 H42 0.8600 . ? C43 C44 1.371(10) . ? C43 H43 0.8600 . ? C44 C45 1.374(11) . ? C44 H44 0.8600 . ? C45 C46 1.374(11) . ? C45 H45 0.8600 . ? C46 H46 0.8600 . ? C51 C52 1.353(10) . ? C51 C56 1.355(12) . ? C52 C53 1.399(10) . ? C52 H52 0.8600 . ? C53 C54 1.301(11) . ? C53 H53 0.8600 . ? C54 C55 1.383(13) . ? C54 H54 0.8600 . ? C55 C56 1.380(13) . ? C55 H55 0.8600 . ? C56 H56 0.8600 . ? C61 C62 1.374(10) . ? C61 C66 1.390(10) . ? C62 C63 1.376(10) . ? C62 H62 0.8600 . ? C63 C64 1.390(11) . ? C63 H63 0.8600 . ? C64 C65 1.367(10) . ? C64 H64 0.8600 . ? C65 C66 1.394(10) . ? C65 H65 0.8600 . ? C66 H66 0.8600 . ? C71 C72 1.380(10) . ? C71 C76 1.399(10) . ? C72 C73 1.393(10) . ? C72 H72 0.8600 . ? C73 C74 1.366(10) . ? C73 H73 0.8600 . ? C74 C75 1.379(11) . ? C74 H74 0.8600 . ? C75 C76 1.375(10) . ? C75 H75 0.8600 . ? C76 H76 0.8600 . ? C81 C82 1.376(10) . ? C81 C86 1.397(10) . ? C82 C83 1.374(10) . ? C82 H82 0.8600 . ? C83 C84 1.390(11) . ? C83 H83 0.8600 . ? C84 C85 1.367(11) . ? C84 H84 0.8600 . ? C85 C86 1.376(10) . ? C85 H85 0.8600 . ? C86 H86 0.8600 . ? O1A C2 1.42(2) . ? O1A H1A 0.8200 . ? O1B H1A 0.9997 . ? O1B H1B 0.8200 . ? O1B H2C 1.2524 . ? C2 H2A 0.8900 . ? C2 H2B 0.8900 . ? C2 H2C 0.8900 . ? 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 N12 Ag1 P1 113.93(16) . . y N12 Ag1 P2 116.27(15) . . y P1 Ag1 P2 125.31(8) . . y N12 Ag1 S1 73.43(16) . . y P1 Ag1 S1 113.28(8) . . y P2 Ag1 S1 100.58(7) . . y N12 Ag1 N11 65.6(2) . . ? P1 Ag1 N11 94.98(14) . . ? P2 Ag1 N11 86.90(14) . . ? S1 Ag1 N11 137.09(15) . . ? C17 S1 Ag1 99.0(3) . . ? C51 P1 C31 102.6(4) . . ? C51 P1 C41 104.4(4) . . ? C31 P1 C41 103.9(4) . . ? C51 P1 Ag1 112.5(3) . . ? C31 P1 Ag1 119.8(3) . . ? C41 P1 Ag1 112.0(3) . . ? C61 P2 C71 104.1(3) . . ? C61 P2 C81 102.9(4) . . ? C71 P2 C81 105.2(3) . . ? C61 P2 Ag1 112.2(3) . . ? C71 P2 Ag1 115.4(3) . . ? C81 P2 Ag1 115.6(2) . . ? C11 N11 C15 116.6(7) . . ? C11 N11 Ag1 129.5(6) . . ? C15 N11 Ag1 108.3(5) . . ? C16 N12 N13 112.1(6) . . ? C16 N12 Ag1 123.9(5) . . ? N13 N12 Ag1 123.9(5) . . ? C17 N13 N12 116.2(7) . . ? C17 N14 C23 123.2(8) . . ? C17 N14 C18 120.9(7) . . ? C23 N14 C18 115.7(7) . . ? N11 C11 C12 124.6(8) . . ? N11 C11 H11 117.5 . . ? C12 C11 H11 117.9 . . ? C13 C12 C11 117.2(8) . . ? C13 C12 H12 121.2 . . ? C11 C12 H12 121.6 . . ? C14 C13 C12 119.3(8) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.6 . . ? C15 C14 C13 119.4(8) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.5 . . ? N11 C15 C14 123.0(8) . . ? N11 C15 C16 117.5(7) . . ? C14 C15 C16 119.5(8) . . ? N12 C16 C16 122.9(8) . 2_655 ? N12 C16 C15 120.0(7) . . ? C16 C16 C15 117.1(7) 2_655 . ? N13 C17 N14 114.3(8) . . ? N13 C17 S1 127.2(7) . . ? N14 C17 S1 118.5(6) . . ? N14 C18 C19 114.7(7) . . ? N14 C18 H18A 108.0 . . ? C19 C18 H18A 108.8 . . ? N14 C18 H18B 108.9 . . ? C19 C18 H18B 108.7 . . ? H18A C18 H18B 107.7 . . ? C20 C19 C18 116.7(8) . . ? C20 C19 H19A 108.1 . . ? C18 C19 H19A 108.1 . . ? C20 C19 H19B 108.7 . . ? C18 C19 H19B 107.8 . . ? H19A C19 H19B 107.2 . . ? C21 C20 C19 119.1(9) . . ? C21 C20 H20A 108.3 . . ? C19 C20 H20A 107.2 . . ? C21 C20 H20B 106.6 . . ? C19 C20 H20B 107.9 . . ? H20A C20 H20B 107.2 . . ? C20 C21 C22 117.8(8) . . ? C20 C21 H21A 108.6 . . ? C22 C21 H21A 109.4 . . ? C20 C21 H21B 106.6 . . ? C22 C21 H21B 106.6 . . ? H21A C21 H21B 107.3 . . ? C23 C22 C21 114.9(8) . . ? C23 C22 H22A 108.7 . . ? C21 C22 H22A 109.3 . . ? C23 C22 H22B 108.2 . . ? C21 C22 H22B 107.7 . . ? H22A C22 H22B 107.9 . . ? N14 C23 C22 113.5(7) . . ? N14 C23 H23A 108.3 . . ? C22 C23 H23A 107.9 . . ? N14 C23 H23B 109.0 . . ? C22 C23 H23B 110.4 . . ? H23A C23 H23B 107.7 . . ? C36 C31 C32 116.6(8) . . ? C36 C31 P1 123.6(7) . . ? C32 C31 P1 119.6(7) . . ? C33 C32 C31 122.1(9) . . ? C33 C32 H32 118.8 . . ? C31 C32 H32 119.0 . . ? C34 C33 C32 119.9(10) . . ? C34 C33 H33 120.3 . . ? C32 C33 H33 119.8 . . ? C35 C34 C33 120.4(10) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 119.7 . . ? C34 C35 C36 119.8(10) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.0 . . ? C31 C36 C35 121.2(9) . . ? C31 C36 H36 119.5 . . ? C35 C36 H36 119.3 . . ? C42 C41 C46 118.9(8) . . ? C42 C41 P1 117.6(6) . . ? C46 C41 P1 123.5(7) . . ? C41 C42 C43 120.6(8) . . ? C41 C42 H42 119.5 . . ? C43 C42 H42 119.9 . . ? C44 C43 C42 120.2(8) . . ? C44 C43 H43 120.3 . . ? C42 C43 H43 119.5 . . ? C43 C44 C45 119.5(8) . . ? C43 C44 H44 119.9 . . ? C45 C44 H44 120.6 . . ? C46 C45 C44 121.1(8) . . ? C46 C45 H45 119.2 . . ? C44 C45 H45 119.7 . . ? C45 C46 C41 119.6(9) . . ? C45 C46 H46 120.1 . . ? C41 C46 H46 120.3 . . ? C52 C51 C56 116.0(8) . . ? C52 C51 P1 125.8(7) . . ? C56 C51 P1 118.2(7) . . ? C51 C52 C53 123.7(8) . . ? C51 C52 H52 117.8 . . ? C53 C52 H52 118.5 . . ? C54 C53 C52 119.8(9) . . ? C54 C53 H53 119.9 . . ? C52 C53 H53 120.3 . . ? C53 C54 C55 118.2(10) . . ? C53 C54 H54 121.4 . . ? C55 C54 H54 120.3 . . ? C56 C55 C54 121.6(12) . . ? C56 C55 H55 118.6 . . ? C54 C55 H55 119.4 . . ? C51 C56 C55 120.5(11) . . ? C51 C56 H56 119.8 . . ? C55 C56 H56 119.6 . . ? C62 C61 C66 118.1(7) . . ? C62 C61 P2 125.2(6) . . ? C66 C61 P2 116.4(6) . . ? C61 C62 C63 121.3(8) . . ? C61 C62 H62 119.5 . . ? C63 C62 H62 119.2 . . ? C62 C63 C64 120.0(8) . . ? C62 C63 H63 120.3 . . ? C64 C63 H63 119.7 . . ? C65 C64 C63 119.9(8) . . ? C65 C64 H64 120.4 . . ? C63 C64 H64 119.8 . . ? C64 C65 C66 119.5(8) . . ? C64 C65 H65 120.3 . . ? C66 C65 H65 120.2 . . ? C61 C66 C65 121.2(8) . . ? C61 C66 H66 118.9 . . ? C65 C66 H66 120.0 . . ? C72 C71 C76 119.5(7) . . ? C72 C71 P2 118.0(6) . . ? C76 C71 P2 122.4(6) . . ? C71 C72 C73 119.8(7) . . ? C71 C72 H72 120.2 . . ? C73 C72 H72 120.0 . . ? C74 C73 C72 120.5(9) . . ? C74 C73 H73 119.6 . . ? C72 C73 H73 119.9 . . ? C73 C74 C75 119.7(8) . . ? C73 C74 H74 120.4 . . ? C75 C74 H74 119.9 . . ? C76 C75 C74 120.9(8) . . ? C76 C75 H75 119.3 . . ? C74 C75 H75 119.8 . . ? C75 C76 C71 119.5(8) . . ? C75 C76 H76 120.0 . . ? C71 C76 H76 120.5 . . ? C82 C81 C86 119.0(7) . . ? C82 C81 P2 118.5(6) . . ? C86 C81 P2 122.3(6) . . ? C83 C82 C81 120.9(8) . . ? C83 C82 H82 119.5 . . ? C81 C82 H82 119.5 . . ? C82 C83 C84 119.4(8) . . ? C82 C83 H83 120.2 . . ? C84 C83 H83 120.3 . . ? C85 C84 C83 120.3(8) . . ? C85 C84 H84 119.6 . . ? C83 C84 H84 120.0 . . ? C84 C85 C86 120.1(8) . . ? C84 C85 H85 120.1 . . ? C86 C85 H85 119.8 . . ? C85 C86 C81 120.1(8) . . ? C85 C86 H86 120.2 . . ? C81 C86 H86 119.7 . . ? C2 O1A H1A 112.0 . . ? H1A O1B H1B 137.4 . . ? H1A O1B H2C 147.4 . . ? H1B O1B H2C 75.1 . . ? O1A C2 H2A 107.9 . . ? O1A C2 H2B 113.1 . . ? H2A C2 H2B 109.5 . . ? O1A C2 H2C 107.3 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N12 Ag1 S1 C17 4.1(3) . . . . ? P1 Ag1 S1 C17 -105.4(3) . . . . ? P2 Ag1 S1 C17 118.5(3) . . . . ? N11 Ag1 S1 C17 21.6(3) . . . . ? N12 Ag1 P1 C51 -135.8(4) . . . . ? P2 Ag1 P1 C51 69.0(3) . . . . ? S1 Ag1 P1 C51 -54.4(3) . . . . ? N11 Ag1 P1 C51 158.7(3) . . . . ? N12 Ag1 P1 C31 103.5(4) . . . . ? P2 Ag1 P1 C31 -51.7(3) . . . . ? S1 Ag1 P1 C31 -175.1(3) . . . . ? N11 Ag1 P1 C31 38.0(4) . . . . ? N12 Ag1 P1 C41 -18.6(3) . . . . ? P2 Ag1 P1 C41 -173.8(3) . . . . ? S1 Ag1 P1 C41 62.9(3) . . . . ? N11 Ag1 P1 C41 -84.1(3) . . . . ? N12 Ag1 P2 C61 -103.5(3) . . . . ? P1 Ag1 P2 C61 51.1(3) . . . . ? S1 Ag1 P2 C61 179.8(3) . . . . ? N11 Ag1 P2 C61 -42.8(3) . . . . ? N12 Ag1 P2 C71 15.5(3) . . . . ? P1 Ag1 P2 C71 170.2(3) . . . . ? S1 Ag1 P2 C71 -61.1(3) . . . . ? N11 Ag1 P2 C71 76.3(3) . . . . ? N12 Ag1 P2 C81 138.9(3) . . . . ? P1 Ag1 P2 C81 -66.4(3) . . . . ? S1 Ag1 P2 C81 62.3(3) . . . . ? N11 Ag1 P2 C81 -160.3(3) . . . . ? N12 Ag1 N11 C11 -167.5(7) . . . . ? P1 Ag1 N11 C11 -53.4(7) . . . . ? P2 Ag1 N11 C11 71.8(6) . . . . ? S1 Ag1 N11 C11 174.0(6) . . . . ? N12 Ag1 N11 C15 -15.4(5) . . . . ? P1 Ag1 N11 C15 98.7(5) . . . . ? P2 Ag1 N11 C15 -136.1(5) . . . . ? S1 Ag1 N11 C15 -33.9(6) . . . . ? P1 Ag1 N12 C16 -79.5(6) . . . . ? P2 Ag1 N12 C16 78.1(6) . . . . ? S1 Ag1 N12 C16 171.9(6) . . . . ? N11 Ag1 N12 C16 4.9(6) . . . . ? P1 Ag1 N12 N13 104.9(5) . . . . ? P2 Ag1 N12 N13 -97.5(5) . . . . ? S1 Ag1 N12 N13 -3.7(5) . . . . ? N11 Ag1 N12 N13 -170.7(6) . . . . ? C16 N12 N13 C17 -174.8(6) . . . . ? Ag1 N12 N13 C17 1.3(8) . . . . ? C15 N11 C11 C12 -1.4(12) . . . . ? Ag1 N11 C11 C12 148.8(6) . . . . ? N11 C11 C12 C13 1.1(12) . . . . ? C11 C12 C13 C14 0.6(12) . . . . ? C12 C13 C14 C15 -1.9(12) . . . . ? C11 N11 C15 C14 0.0(11) . . . . ? Ag1 N11 C15 C14 -156.3(6) . . . . ? C11 N11 C15 C16 -179.8(6) . . . . ? Ag1 N11 C15 C16 24.0(7) . . . . ? C13 C14 C15 N11 1.7(12) . . . . ? C13 C14 C15 C16 -178.6(7) . . . . ? N13 N12 C16 C16 2.5(9) . . . 2_655 ? Ag1 N12 C16 C16 -173.5(5) . . . 2_655 ? N13 N12 C16 C15 -178.1(6) . . . . ? Ag1 N12 C16 C15 5.8(10) . . . . ? N11 C15 C16 N12 -22.7(10) . . . . ? C14 C15 C16 N12 157.5(7) . . . . ? N11 C15 C16 C16 156.7(6) . . . 2_655 ? C14 C15 C16 C16 -23.1(10) . . . 2_655 ? N12 N13 C17 N14 -177.1(6) . . . . ? N12 N13 C17 S1 4.2(10) . . . . ? C23 N14 C17 N13 -173.4(7) . . . . ? C18 N14 C17 N13 12.0(11) . . . . ? C23 N14 C17 S1 5.4(10) . . . . ? C18 N14 C17 S1 -169.2(6) . . . . ? Ag1 S1 C17 N13 -6.3(7) . . . . ? Ag1 S1 C17 N14 175.1(6) . . . . ? C17 N14 C18 C19 87.5(10) . . . . ? C23 N14 C18 C19 -87.5(9) . . . . ? N14 C18 C19 C20 28.3(12) . . . . ? C18 C19 C20 C21 44.0(13) . . . . ? C19 C20 C21 C22 -79.8(13) . . . . ? C20 C21 C22 C23 60.6(13) . . . . ? C17 N14 C23 C22 -93.6(10) . . . . ? C18 N14 C23 C22 81.2(10) . . . . ? C21 C22 C23 N14 -52.1(11) . . . . ? C51 P1 C31 C36 -24.1(8) . . . . ? C41 P1 C31 C36 -132.7(7) . . . . ? Ag1 P1 C31 C36 101.4(7) . . . . ? C51 P1 C31 C32 162.1(7) . . . . ? C41 P1 C31 C32 53.6(7) . . . . ? Ag1 P1 C31 C32 -72.4(7) . . . . ? C36 C31 C32 C33 1.0(13) . . . . ? P1 C31 C32 C33 175.2(7) . . . . ? C31 C32 C33 C34 0.2(14) . . . . ? C32 C33 C34 C35 -1.7(15) . . . . ? C33 C34 C35 C36 1.9(15) . . . . ? C32 C31 C36 C35 -0.8(13) . . . . ? P1 C31 C36 C35 -174.7(7) . . . . ? C34 C35 C36 C31 -0.6(14) . . . . ? C51 P1 C41 C42 102.7(6) . . . . ? C31 P1 C41 C42 -150.1(6) . . . . ? Ag1 P1 C41 C42 -19.3(7) . . . . ? C51 P1 C41 C46 -76.9(7) . . . . ? C31 P1 C41 C46 30.4(7) . . . . ? Ag1 P1 C41 C46 161.1(6) . . . . ? C46 C41 C42 C43 2.6(11) . . . . ? P1 C41 C42 C43 -177.0(5) . . . . ? C41 C42 C43 C44 -1.9(11) . . . . ? C42 C43 C44 C45 0.4(11) . . . . ? C43 C44 C45 C46 0.4(12) . . . . ? C44 C45 C46 C41 0.2(12) . . . . ? C42 C41 C46 C45 -1.7(11) . . . . ? P1 C41 C46 C45 177.8(6) . . . . ? C31 P1 C51 C52 -62.7(9) . . . . ? C41 P1 C51 C52 45.5(9) . . . . ? Ag1 P1 C51 C52 167.1(7) . . . . ? C31 P1 C51 C56 117.0(9) . . . . ? C41 P1 C51 C56 -134.8(9) . . . . ? Ag1 P1 C51 C56 -13.1(10) . . . . ? C56 C51 C52 C53 1.2(15) . . . . ? P1 C51 C52 C53 -179.1(7) . . . . ? C51 C52 C53 C54 -0.3(15) . . . . ? C52 C53 C54 C55 -3.1(18) . . . . ? C53 C54 C55 C56 6(2) . . . . ? C52 C51 C56 C55 1.4(18) . . . . ? P1 C51 C56 C55 -178.3(10) . . . . ? C54 C55 C56 C51 -5(2) . . . . ? C71 P2 C61 C62 -9.4(8) . . . . ? C81 P2 C61 C62 -118.9(7) . . . . ? Ag1 P2 C61 C62 116.2(7) . . . . ? C71 P2 C61 C66 176.9(6) . . . . ? C81 P2 C61 C66 67.4(7) . . . . ? Ag1 P2 C61 C66 -57.5(7) . . . . ? C66 C61 C62 C63 -1.3(12) . . . . ? P2 C61 C62 C63 -174.9(6) . . . . ? C61 C62 C63 C64 0.0(12) . . . . ? C62 C63 C64 C65 1.0(12) . . . . ? C63 C64 C65 C66 -0.7(12) . . . . ? C62 C61 C66 C65 1.6(12) . . . . ? P2 C61 C66 C65 175.8(6) . . . . ? C64 C65 C66 C61 -0.6(13) . . . . ? C61 P2 C71 C72 116.3(6) . . . . ? C81 P2 C71 C72 -135.9(6) . . . . ? Ag1 P2 C71 C72 -7.1(7) . . . . ? C61 P2 C71 C76 -62.7(7) . . . . ? C81 P2 C71 C76 45.1(7) . . . . ? Ag1 P2 C71 C76 173.8(5) . . . . ? C76 C71 C72 C73 2.5(11) . . . . ? P2 C71 C72 C73 -176.6(6) . . . . ? C71 C72 C73 C74 0.3(12) . . . . ? C72 C73 C74 C75 -2.4(12) . . . . ? C73 C74 C75 C76 1.7(13) . . . . ? C74 C75 C76 C71 1.1(12) . . . . ? C72 C71 C76 C75 -3.2(11) . . . . ? P2 C71 C76 C75 175.8(6) . . . . ? C61 P2 C81 C82 -152.6(6) . . . . ? C71 P2 C81 C82 98.7(6) . . . . ? Ag1 P2 C81 C82 -29.9(7) . . . . ? C61 P2 C81 C86 24.2(7) . . . . ? C71 P2 C81 C86 -84.5(7) . . . . ? Ag1 P2 C81 C86 146.8(6) . . . . ? C86 C81 C82 C83 -1.1(12) . . . . ? P2 C81 C82 C83 175.8(6) . . . . ? C81 C82 C83 C84 0.9(12) . . . . ? C82 C83 C84 C85 0.6(13) . . . . ? C83 C84 C85 C86 -1.9(13) . . . . ? C84 C85 C86 C81 1.7(12) . . . . ? C82 C81 C86 C85 -0.2(12) . . . . ? P2 C81 C86 C85 -177.0(6) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1A H1A S1 0.82 2.79 3.333(14) 125.3 . _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 23.26 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.934 _refine_diff_density_min -0.722 _refine_diff_density_rms 0.130 data_cmpd_1 _database_code_depnum_ccdc_archive 'CCDC 849426' _audit_creation_method 'manually at CCDC' _chemical_name_systematic ; ; _chemical_name_common ? _chemical_formula_sum 'C55 H71 Ag4 N17 O1 S4' _chemical_formula_moiety 'C52 H64 Ag4 N16 S4, C3 H7 N1 O1' _chemical_formula_weight 1546.01 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_Int_Tables_number ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.7046(11) _cell_length_b 16.2446(13) _cell_length_c 16.9474(14) _cell_angle_alpha 68.118(4) _cell_angle_beta 74.165(4) _cell_angle_gamma 74.896(4) _cell_volume 3072.6(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.671 _diffrn_ambient_temperature 100 _diffrn_source ? _diffrn_radiation_probe x-ray _diffrn_radiation_type ? _chemical_melting_point ? _exptl_special_details ; ; _refine_special_details ; ; _refine_ls_R_factor_gt 0.0407 #This value may have been taken from more than one field 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 Ag1 Ag 0.29745(3) 0.32187(2) 0.61814(2) 0.01879(8) Ag2 Ag 0.39779(3) 0.15140(2) 0.73970(2) 0.01797(8) Ag3 Ag 0.13763(3) 0.24066(2) 0.77896(2) 0.01863(8) Ag4 Ag 0.23132(3) 0.11910(2) 0.66719(2) 0.01798(8) S1 S 0.41343(9) 0.01951(7) 0.70115(7) 0.0177(2) S2 S 0.11461(9) 0.39803(7) 0.69146(7) 0.0195(2) S3 S 0.47318(9) 0.29598(7) 0.65931(7) 0.0189(2) S4 S 0.04779(8) 0.13145(7) 0.75461(7) 0.0199(2) N11 N 0.3387(3) 0.3413(2) 0.3345(2) 0.0201(7) N12 N 0.3529(3) 0.1632(2) 0.5384(2) 0.0167(7) N13 N 0.4618(3) 0.1219(2) 0.5261(2) 0.0175(7) N14 N 0.6021(3) 0.0167(2) 0.5833(2) 0.0191(7) N21 N 0.1299(3) 0.1909(3) 0.4334(3) 0.0283(9) N22 N 0.1750(3) 0.3167(2) 0.5461(2) 0.0157(7) N23 N 0.0643(3) 0.3531(2) 0.5645(2) 0.0167(7) N24 N -0.0756(3) 0.4328(2) 0.6360(2) 0.0195(7) N31 N 0.1937(3) 0.2088(3) 1.0545(2) 0.0268(8) N32 N 0.3403(3) 0.2246(2) 0.8409(2) 0.0156(7) N33 N 0.3694(3) 0.3062(2) 0.8239(2) 0.0198(7) N34 N 0.4495(3) 0.4250(2) 0.7283(3) 0.0230(8) N41 N 0.3709(3) 0.0270(3) 1.0342(2) 0.0284(9) N42 N 0.1807(3) 0.1112(2) 0.8876(2) 0.0176(7) N43 N 0.1414(3) 0.0356(2) 0.9012(2) 0.0209(7) N44 N 0.0382(3) -0.0348(3) 0.8653(2) 0.0235(8) C12 C 0.3892(4) 0.3732(3) 0.2514(3) 0.0225(9) H12 H 0.3609 0.4328 0.2186 0.027 C13 C 0.4793(4) 0.3256(3) 0.2104(3) 0.0222(9) H13 H 0.5133 0.3521 0.1518 0.027 C14 C 0.5189(4) 0.2376(3) 0.2574(3) 0.0232(9) H14 H 0.5791 0.2018 0.2307 0.028 C15 C 0.4694(4) 0.2023(3) 0.3438(3) 0.0208(9) H15 H 0.4958 0.1425 0.3774 0.025 C16 C 0.3797(3) 0.2568(3) 0.3804(3) 0.0162(8) C17 C 0.3183(3) 0.2268(3) 0.4712(3) 0.0153(8) C18 C 0.4950(3) 0.0582(3) 0.5955(3) 0.0167(8) C19 C 0.6744(4) 0.0426(3) 0.4971(3) 0.0240(9) H19A H 0.6329 0.0488 0.4529 0.029 H19B H 0.7394 -0.0064 0.4948 0.029 C22 C 0.0591(4) 0.1834(4) 0.3918(4) 0.0394(14) H22 H 0.0629 0.1261 0.3871 0.047 C23 C -0.0198(4) 0.2538(3) 0.3559(4) 0.0351(12) H23 H -0.0694 0.2450 0.3279 0.042 C24 C -0.0244(4) 0.3374(3) 0.3611(3) 0.0267(10) H24 H -0.0766 0.3877 0.3358 0.032 C25 C 0.0472(4) 0.3470(3) 0.4036(3) 0.0209(9) H25 H 0.0455 0.4039 0.4081 0.025 C26 C 0.1225(3) 0.2717(3) 0.4400(3) 0.0172(8) C27 C 0.2020(3) 0.2760(3) 0.4883(3) 0.0156(8) C28 C 0.0320(3) 0.3908(3) 0.6256(3) 0.0172(8) C29 C -0.1437(4) 0.4433(3) 0.5741(3) 0.0222(9) H29A H -0.0985 0.4616 0.5148 0.027 H29B H -0.2075 0.4930 0.5778 0.027 C32 C 0.1873(5) 0.2286(4) 1.1261(3) 0.0375(12) H32 H 0.1197 0.2261 1.1677 0.045 C33 C 0.2744(6) 0.2522(4) 1.1426(3) 0.0481(16) H33 H 0.2674 0.2646 1.1944 0.058 C34 C 0.3715(6) 0.2569(5) 1.0811(4) 0.0572(19) H34 H 0.4330 0.2727 1.0904 0.069 C35 C 0.3790(5) 0.2388(4) 1.0061(4) 0.0415(13) H35 H 0.4449 0.2429 0.9626 0.050 C36 C 0.2879(4) 0.2145(3) 0.9959(3) 0.0226(9) C37 C 0.2943(3) 0.1855(3) 0.9206(3) 0.0185(8) C38 C 0.4235(3) 0.3431(3) 0.7447(3) 0.0181(8) C39 C 0.4915(4) 0.4835(3) 0.6428(4) 0.0335(11) H39A H 0.5267 0.4472 0.6036 0.040 H39B H 0.5488 0.5124 0.6464 0.040 C42 C 0.4077(4) -0.0426(3) 1.0995(3) 0.0307(11) H42 H 0.4747 -0.0419 1.1137 0.037 C43 C 0.3553(4) -0.1147(3) 1.1468(3) 0.0292(10) H43 H 0.3854 -0.1628 1.1920 0.035 C44 C 0.2573(4) -0.1156(3) 1.1269(3) 0.0310(11) H44 H 0.2174 -0.1637 1.1593 0.037 C45 C 0.2179(4) -0.0450(3) 1.0588(3) 0.0273(10) H45 H 0.1512 -0.0446 1.0434 0.033 C46 C 0.2771(4) 0.0249(3) 1.0133(3) 0.0205(9) C47 C 0.2454(3) 0.1047(3) 0.9391(3) 0.0172(8) C48 C 0.0810(3) 0.0403(3) 0.8463(3) 0.0186(8) C49 C 0.0561(4) -0.1132(3) 0.9425(3) 0.0301(11) H49A H -0.0077 -0.1452 0.9625 0.036 H49B H 0.0596 -0.0925 0.9896 0.036 C110 C 0.7159(4) 0.1308(3) 0.4737(3) 0.0271(10) H10A H 0.7875 0.1289 0.4319 0.032 H10B H 0.6621 0.1811 0.4440 0.032 C111 C 0.7327(4) 0.1512(3) 0.5498(3) 0.0294(10) H11A H 0.7753 0.2011 0.5267 0.035 H11B H 0.6590 0.1725 0.5815 0.035 C112 C 0.7931(4) 0.0719(3) 0.6141(4) 0.0325(11) H12A H 0.8321 0.0955 0.6421 0.039 H12B H 0.8501 0.0353 0.5817 0.039 C113 C 0.7156(4) 0.0105(3) 0.6852(3) 0.0282(10) H13A H 0.7592 -0.0333 0.7286 0.034 H13B H 0.6564 0.0482 0.7151 0.034 C114 C 0.6611(4) -0.0414(3) 0.6540(3) 0.0210(9) H14A H 0.7190 -0.0872 0.6336 0.025 H14B H 0.6080 -0.0737 0.7034 0.025 C210 C -0.1890(4) 0.3591(3) 0.5873(3) 0.0263(10) H20A H -0.2563 0.3786 0.5617 0.032 H20B H -0.1327 0.3222 0.5549 0.032 C211 C -0.2185(4) 0.3000(3) 0.6816(3) 0.0261(10) H21A H -0.1492 0.2609 0.6995 0.031 H21B H -0.2677 0.2602 0.6847 0.031 C212 C -0.2758(4) 0.3501(3) 0.7475(3) 0.0295(10) H22A H -0.3263 0.4049 0.7199 0.035 H22B H -0.3217 0.3110 0.7973 0.035 C213 C -0.1953(4) 0.3774(3) 0.7815(3) 0.0278(10) H23A H -0.1383 0.3240 0.8015 0.033 H23B H -0.2366 0.3963 0.8324 0.033 C214 C -0.1369(4) 0.4535(3) 0.7154(3) 0.0262(10) H24A H -0.1928 0.5091 0.7001 0.031 H24B H -0.0844 0.4652 0.7421 0.031 C310 C 0.3971(7) 0.5564(6) 0.6053(6) 0.079(2) H30A H 0.3485 0.5277 0.5906 0.095 H30B H 0.4298 0.5997 0.5508 0.095 C311 C 0.3217(7) 0.6116(5) 0.6698(5) 0.069(2) H31A H 0.3713 0.6398 0.6840 0.083 H31B H 0.2693 0.6611 0.6375 0.083 C312 C 0.2587(8) 0.5629(7) 0.7492(6) 0.092(3) H32A H 0.1957 0.6064 0.7685 0.110 H32B H 0.2268 0.5206 0.7368 0.110 C313 C 0.3126(6) 0.5136(5) 0.8187(5) 0.0621(18) H33A H 0.2651 0.4708 0.8618 0.074 H33B H 0.3173 0.5559 0.8466 0.074 C314 C 0.4259(4) 0.4618(3) 0.7992(4) 0.0339(11) H34A H 0.4801 0.5015 0.7860 0.041 H34B H 0.4394 0.4111 0.8526 0.041 C410 C 0.1630(5) -0.1781(3) 0.9239(3) 0.0353(12) H40A H 0.1695 -0.2311 0.9768 0.042 H40B H 0.2270 -0.1478 0.9108 0.042 C411 C 0.1696(5) -0.2114(4) 0.8480(4) 0.0385(12) H41A H 0.2349 -0.2603 0.8465 0.046 H41B H 0.1024 -0.2371 0.8589 0.046 C412 C 0.1791(5) -0.1379(4) 0.7591(4) 0.0386(12) H42A H 0.2257 -0.0970 0.7579 0.046 H42B H 0.2187 -0.1669 0.7146 0.046 C413 C 0.0714(4) -0.0816(4) 0.7339(3) 0.0330(11) H43A H 0.0364 -0.1172 0.7152 0.040 H43B H 0.0885 -0.0281 0.6832 0.040 C414 C -0.0140(4) -0.0488(3) 0.8047(3) 0.0298(10) H44A H -0.0613 0.0083 0.7770 0.036 H44B H -0.0628 -0.0941 0.8379 0.036 O5 O 0.2083(15) 0.5813(13) 0.0103(12) 0.297(9) N5 N 0.0600(7) 0.5388(6) 0.0748(5) 0.091(2) C5 C 0.1754(12) 0.5159(12) 0.0605(11) 0.157(6) H5 H 0.2258 0.4623 0.0823 0.188 C51 C 0.0145(10) 0.4594(6) 0.1351(6) 0.105(4) H51A H -0.0405 0.4763 0.1823 0.158 H51B H 0.0734 0.4115 0.1592 0.158 H51C H -0.0218 0.4379 0.1042 0.158 C52 C -0.0262(13) 0.6170(7) 0.0501(7) 0.150(6) H52A H -0.0295 0.6306 -0.0107 0.225 H52B H -0.0114 0.6696 0.0576 0.225 H52C H -0.0974 0.6021 0.0871 0.225 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 0.02000(16) 0.01775(15) 0.02103(16) -0.00489(12) -0.01033(12) -0.00283(12) Ag2 0.01985(16) 0.01565(15) 0.02018(16) -0.00709(12) -0.00724(12) -0.00070(12) Ag3 0.02292(16) 0.01408(14) 0.01801(15) -0.00325(12) -0.00830(12) -0.00024(12) Ag4 0.01667(15) 0.01820(15) 0.01927(15) -0.00648(12) -0.00348(12) -0.00288(12) S1 0.0203(5) 0.0124(4) 0.0185(5) -0.0036(4) -0.0052(4) -0.0006(4) S2 0.0263(5) 0.0128(4) 0.0217(5) -0.0072(4) -0.0100(4) 0.0005(4) S3 0.0181(5) 0.0198(5) 0.0195(5) -0.0050(4) -0.0053(4) -0.0048(4) S4 0.0166(5) 0.0228(5) 0.0221(5) -0.0083(4) -0.0062(4) -0.0025(4) N11 0.0212(18) 0.0173(17) 0.0204(18) -0.0033(14) -0.0064(14) -0.0026(14) N12 0.0168(17) 0.0145(16) 0.0197(17) -0.0069(14) -0.0061(13) 0.0002(13) N13 0.0164(17) 0.0171(16) 0.0189(17) -0.0068(14) -0.0065(14) 0.0016(13) N14 0.0168(17) 0.0171(17) 0.0220(18) -0.0063(14) -0.0062(14) 0.0019(13) N21 0.0198(19) 0.0232(19) 0.051(3) -0.0219(19) -0.0172(18) 0.0065(15) N22 0.0166(16) 0.0117(15) 0.0180(17) -0.0035(13) -0.0066(13) 0.0001(13) N23 0.0165(17) 0.0140(16) 0.0203(17) -0.0056(14) -0.0071(14) -0.0001(13) N24 0.0226(18) 0.0131(16) 0.0207(18) -0.0038(14) -0.0067(14) 0.0005(14) N31 0.040(2) 0.026(2) 0.0201(19) -0.0098(16) -0.0026(17) -0.0141(17) N32 0.0199(17) 0.0111(15) 0.0162(16) -0.0030(13) -0.0085(13) -0.0006(13) N33 0.0247(19) 0.0153(17) 0.0228(18) -0.0063(14) -0.0090(15) -0.0046(14) N34 0.0181(18) 0.0180(18) 0.033(2) -0.0071(16) -0.0042(15) -0.0054(14) N41 0.031(2) 0.030(2) 0.0206(19) 0.0012(16) -0.0099(16) -0.0084(17) N42 0.0208(18) 0.0129(16) 0.0189(17) -0.0053(14) -0.0048(14) -0.0014(13) N43 0.028(2) 0.0168(17) 0.0183(17) -0.0055(14) -0.0033(15) -0.0066(15) N44 0.028(2) 0.0231(19) 0.0237(19) -0.0106(16) -0.0020(16) -0.0107(16) C12 0.023(2) 0.018(2) 0.025(2) -0.0030(17) -0.0070(18) -0.0046(17) C13 0.027(2) 0.024(2) 0.019(2) -0.0038(17) -0.0063(17) -0.0116(18) C14 0.021(2) 0.027(2) 0.025(2) -0.0146(19) -0.0044(17) -0.0007(18) C15 0.025(2) 0.017(2) 0.023(2) -0.0091(17) -0.0102(17) 0.0000(17) C16 0.0151(19) 0.0178(19) 0.020(2) -0.0090(16) -0.0078(16) -0.0013(15) C17 0.0167(19) 0.0125(18) 0.0198(19) -0.0068(15) -0.0062(15) -0.0025(15) C18 0.021(2) 0.0134(18) 0.0166(19) -0.0046(15) -0.0065(16) -0.0011(15) C19 0.019(2) 0.029(2) 0.022(2) -0.0132(19) -0.0021(17) 0.0031(18) C22 0.034(3) 0.030(3) 0.073(4) -0.033(3) -0.032(3) 0.010(2) C23 0.030(3) 0.036(3) 0.056(3) -0.029(3) -0.027(2) 0.008(2) C24 0.026(2) 0.025(2) 0.032(2) -0.013(2) -0.014(2) 0.0033(19) C25 0.026(2) 0.018(2) 0.021(2) -0.0051(17) -0.0087(17) -0.0055(17) C26 0.0157(19) 0.019(2) 0.0186(19) -0.0092(16) -0.0042(15) -0.0012(15) C27 0.0162(19) 0.0123(18) 0.0179(19) -0.0027(15) -0.0064(15) -0.0018(15) C28 0.022(2) 0.0102(17) 0.0172(19) -0.0009(15) -0.0062(16) -0.0016(15) C29 0.019(2) 0.020(2) 0.023(2) -0.0034(17) -0.0075(17) 0.0022(17) C32 0.059(4) 0.036(3) 0.026(3) -0.017(2) 0.000(2) -0.019(3) C33 0.083(5) 0.055(4) 0.021(3) -0.014(3) -0.008(3) -0.037(3) C34 0.069(4) 0.089(5) 0.035(3) -0.023(3) -0.015(3) -0.041(4) C35 0.042(3) 0.065(4) 0.030(3) -0.017(3) -0.012(2) -0.021(3) C36 0.031(2) 0.023(2) 0.017(2) -0.0035(17) -0.0092(18) -0.0084(18) C37 0.020(2) 0.0170(19) 0.020(2) -0.0055(16) -0.0097(16) -0.0011(16) C38 0.0165(19) 0.0164(19) 0.024(2) -0.0070(17) -0.0101(16) -0.0006(15) C39 0.029(3) 0.022(2) 0.047(3) -0.005(2) -0.005(2) -0.012(2) C42 0.026(2) 0.038(3) 0.023(2) 0.001(2) -0.0114(19) -0.004(2) C43 0.035(3) 0.025(2) 0.021(2) -0.0029(19) -0.009(2) 0.002(2) C44 0.036(3) 0.024(2) 0.028(2) 0.001(2) -0.010(2) -0.005(2) C45 0.029(2) 0.025(2) 0.023(2) 0.0010(19) -0.0104(19) -0.0026(19) C46 0.022(2) 0.020(2) 0.0152(19) -0.0046(16) -0.0045(16) 0.0017(17) C47 0.019(2) 0.0150(19) 0.0160(19) -0.0055(16) -0.0038(16) 0.0009(15) C48 0.0162(19) 0.020(2) 0.021(2) -0.0102(17) 0.0002(16) -0.0042(16) C49 0.043(3) 0.023(2) 0.025(2) -0.0083(19) 0.000(2) -0.016(2) C110 0.024(2) 0.028(2) 0.024(2) -0.0058(19) -0.0008(18) -0.0047(19) C111 0.032(3) 0.022(2) 0.035(3) -0.011(2) -0.006(2) -0.0059(19) C112 0.027(2) 0.030(3) 0.047(3) -0.016(2) -0.016(2) -0.001(2) C113 0.030(2) 0.026(2) 0.032(3) -0.010(2) -0.016(2) 0.0006(19) C114 0.019(2) 0.017(2) 0.025(2) -0.0064(17) -0.0104(17) 0.0050(16) C210 0.023(2) 0.027(2) 0.026(2) -0.0027(19) -0.0100(18) -0.0035(18) C211 0.025(2) 0.022(2) 0.028(2) -0.0015(19) -0.0081(19) -0.0055(18) C212 0.021(2) 0.028(2) 0.029(2) -0.003(2) -0.0005(19) -0.0002(19) C213 0.029(2) 0.023(2) 0.022(2) -0.0047(18) -0.0025(19) 0.0040(19) C214 0.027(2) 0.021(2) 0.027(2) -0.0118(19) -0.0024(19) 0.0054(18) C310 0.079(3) 0.079(3) 0.079(3) -0.0232(12) -0.0168(11) -0.0147(11) C311 0.067(2) 0.067(2) 0.071(2) -0.0196(11) -0.0133(10) -0.0119(10) C312 0.092(3) 0.092(3) 0.091(3) -0.0308(13) -0.0178(11) -0.0146(11) C313 0.062(2) 0.061(2) 0.064(2) -0.0219(11) -0.0118(10) -0.0113(10) C314 0.037(3) 0.025(2) 0.048(3) -0.018(2) -0.005(2) -0.014(2) C410 0.045(3) 0.025(2) 0.034(3) -0.006(2) -0.007(2) -0.008(2) C411 0.044(3) 0.031(3) 0.038(3) -0.015(2) 0.003(2) -0.008(2) C412 0.049(3) 0.035(3) 0.034(3) -0.016(2) 0.001(2) -0.012(2) C413 0.040(3) 0.036(3) 0.033(3) -0.019(2) -0.005(2) -0.012(2) C414 0.032(3) 0.032(3) 0.034(3) -0.016(2) -0.006(2) -0.013(2) C51 0.164(11) 0.046(5) 0.075(6) -0.005(4) -0.004(6) -0.012(6) C52 0.282(18) 0.067(6) 0.064(6) -0.027(5) -0.032(9) 0.035(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ag1 N22 2.258(3) Ag1 S3 2.4063(11) Ag1 S2 2.5581(11) Ag1 Ag2 2.9797(5) Ag1 Ag3 2.9978(5) Ag1 Ag4 3.3566(5) Ag2 N32 2.297(3) Ag2 S1 2.4098(10) Ag2 S3 2.5228(11) Ag2 Ag4 2.9556(5) Ag2 Ag3 3.2389(5) Ag3 N42 2.275(3) Ag3 S2 2.4169(11) Ag3 S4 2.5452(11) Ag3 Ag4 3.0392(5) Ag4 N12 2.288(3) Ag4 S4 2.4010(11) Ag4 S1 2.5265(11) S1 C18 1.778(4) S1 S4 4.4985(15) S1 S3 4.5120(15) S2 C28 1.779(4) S2 S4 4.3110(15) S2 S3 4.3796(15) S3 C38 1.775(4) S4 C48 1.762(4) N11 C12 1.340(6) N11 C16 1.347(5) N12 C17 1.310(5) N12 N13 1.367(5) N13 C18 1.329(5) N14 C18 1.349(5) N14 C114 1.473(5) N14 C19 1.472(6) N21 C26 1.337(5) N21 C22 1.338(6) N22 C27 1.302(5) N22 N23 1.374(5) N23 C28 1.312(5) N24 C28 1.355(5) N24 C214 1.470(5) N24 C29 1.472(5) N31 C36 1.330(6) N31 C32 1.344(6) N32 C37 1.301(5) N32 N33 1.373(5) N33 C38 1.321(6) N34 C38 1.364(5) N34 C39 1.451(6) N34 C314 1.463(6) N41 C42 1.340(6) N41 C46 1.344(6) N42 C47 1.314(5) N42 N43 1.362(5) N43 C48 1.328(5) N44 C48 1.358(5) N44 C49 1.468(6) N44 C414 1.473(6) C12 C13 1.376(6) C12 H12 0.9500 C13 C14 1.388(6) C13 H13 0.9500 C14 C15 1.388(6) C14 H14 0.9501 C15 C16 1.402(6) C15 H15 0.9500 C16 C17 1.482(6) C17 C27 1.493(5) C19 C110 1.530(7) C19 H19A 0.9900 C19 H19B 0.9900 C22 C23 1.379(7) C22 H22 0.9499 C23 C24 1.379(6) C23 H23 0.9500 C24 C25 1.372(6) C24 H24 0.9501 C25 C26 1.393(6) C25 H25 0.9499 C26 C27 1.491(5) C29 C210 1.537(6) C29 H29A 0.9900 C29 H29B 0.9901 C32 C33 1.385(8) C32 H32 0.9500 C33 C34 1.379(9) C33 H33 0.9499 C34 C35 1.382(8) C34 H34 0.9500 C35 C36 1.387(7) C35 H35 0.9500 C36 C37 1.492(6) C37 C47 1.490(6) C39 C310 1.536(10) C39 H39A 0.9900 C39 H39B 0.9900 C42 C43 1.370(7) C42 H42 0.9499 C43 C44 1.380(7) C43 H43 0.9500 C44 C45 1.389(6) C44 H44 0.9500 C45 C46 1.389(6) C45 H45 0.9499 C46 C47 1.488(6) C49 C410 1.524(7) C49 H49A 0.9901 C49 H49B 0.9899 C110 C111 1.525(7) C110 H10A 0.9900 C110 H10B 0.9900 C111 C112 1.526(7) C111 H11A 0.9899 C111 H11B 0.9900 C112 C113 1.545(7) C112 H12A 0.9899 C112 H12B 0.9900 C113 C114 1.519(6) C113 H13A 0.9900 C113 H13B 0.9899 C114 H14A 0.9899 C114 H14B 0.9900 C210 C211 1.528(6) C210 H20A 0.9900 C210 H20B 0.9901 C211 C212 1.538(7) C211 H21A 0.9900 C211 H21B 0.9900 C212 C213 1.524(7) C212 H22A 0.9900 C212 H22B 0.9901 C213 C214 1.525(7) C213 H23A 0.9900 C213 H23B 0.9901 C214 H24A 0.9900 C214 H24B 0.9900 C310 C311 1.622(10) C310 H30A 0.9900 C310 H30B 0.9899 C311 C312 1.423(10) C311 H31A 0.9900 C311 H31B 0.9901 C312 C313 1.395(10) C312 H32A 0.9901 C312 H32B 0.9900 C313 C314 1.486(9) C313 H33A 0.9899 C313 H33B 0.9901 C314 H34A 0.9901 C314 H34B 0.9900 C410 C411 1.547(7) C410 H40A 0.9901 C410 H40B 0.9900 C411 C412 1.531(8) C411 H41A 0.9900 C411 H41B 0.9899 C412 C413 1.505(8) C412 H42A 0.9900 C412 H42B 0.9900 C413 C414 1.539(7) C413 H43A 0.9901 C413 H43B 0.9899 C414 H44A 0.9901 C414 H44B 0.9900 O5 C5 1.180(15) N5 C51 1.458(11) N5 C5 1.392(13) N5 C52 1.455(13) C5 H5 0.9500 C51 H51A 0.9801 C51 H51B 0.9800 C51 H51C 0.9800 C52 H52A 0.9799 C52 H52B 0.9800 C52 H52C 0.9800 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N22 Ag1 S3 158.02(9) N22 Ag1 S2 78.15(9) S3 Ag1 S2 123.79(4) N22 Ag1 Ag2 119.12(8) S3 Ag1 Ag2 54.61(3) S2 Ag1 Ag2 112.74(3) N22 Ag1 Ag3 85.28(9) S3 Ag1 Ag3 107.08(3) S2 Ag1 Ag3 50.82(3) Ag2 Ag1 Ag3 65.619(12) N22 Ag1 Ag4 63.99(8) S3 Ag1 Ag4 107.10(3) S2 Ag1 Ag4 98.86(3) Ag2 Ag1 Ag4 55.222(11) Ag3 Ag1 Ag4 56.809(10) N32 Ag2 S1 149.75(9) N32 Ag2 S3 77.80(9) S1 Ag2 S3 132.32(4) N32 Ag2 Ag4 119.76(9) S1 Ag2 Ag4 55.05(3) S3 Ag2 Ag4 116.73(3) N32 Ag2 Ag1 86.32(8) S1 Ag2 Ag1 113.81(3) S3 Ag2 Ag1 51.04(3) Ag4 Ag2 Ag1 68.878(12) N32 Ag2 Ag3 61.75(8) S1 Ag2 Ag3 108.97(3) S3 Ag2 Ag3 97.59(3) Ag4 Ag2 Ag3 58.550(11) Ag1 Ag2 Ag3 57.460(11) N42 Ag3 S2 160.83(9) N42 Ag3 S4 78.13(9) S2 Ag3 S4 120.61(4) N42 Ag3 Ag1 125.41(9) S2 Ag3 Ag1 55.13(3) S4 Ag3 Ag1 110.28(3) N42 Ag3 Ag4 83.12(8) S2 Ag3 Ag4 111.47(3) S4 Ag3 Ag4 49.97(2) Ag1 Ag3 Ag4 67.556(12) N42 Ag3 Ag2 68.49(9) S2 Ag3 Ag2 108.56(3) S4 Ag3 Ag2 100.66(3) Ag1 Ag3 Ag2 56.921(11) Ag4 Ag3 Ag2 56.060(10) N12 Ag4 S4 150.92(9) N12 Ag4 S1 77.27(9) S4 Ag4 S1 131.81(4) N12 Ag4 Ag2 83.86(8) S4 Ag4 Ag2 112.88(3) S1 Ag4 Ag2 51.43(2) N12 Ag4 Ag3 121.00(8) S4 Ag4 Ag3 54.27(3) S1 Ag4 Ag3 111.99(3) Ag2 Ag4 Ag3 65.390(11) N12 Ag4 Ag1 65.38(8) S4 Ag4 Ag1 103.36(3) S1 Ag4 Ag1 99.62(3) Ag2 Ag4 Ag1 55.901(10) Ag3 Ag4 Ag1 55.635(11) C18 S1 Ag2 96.41(13) C18 S1 Ag4 96.87(14) Ag2 S1 Ag4 73.52(3) C18 S1 S4 120.30(14) Ag2 S1 S4 73.86(3) Ag4 S1 S4 23.44(2) C18 S1 S3 71.99(13) Ag2 S1 S3 24.42(2) Ag4 S1 S3 77.50(3) S4 S1 S3 87.05(3) C28 S2 Ag3 96.49(13) C28 S2 Ag1 95.29(14) Ag3 S2 Ag1 74.05(3) C28 S2 S4 65.95(13) Ag3 S2 S4 30.54(2) Ag1 S2 S4 78.56(3) C28 S2 S3 122.46(14) Ag3 S2 S3 73.51(3) Ag1 S2 S3 27.17(2) S4 S2 S3 91.12(3) C38 S3 Ag1 97.08(13) C38 S3 Ag2 96.62(14) Ag1 S3 Ag2 74.34(3) C38 S3 S2 68.04(13) Ag1 S3 S2 29.04(2) Ag2 S3 S2 78.96(3) C38 S3 S1 119.83(14) Ag1 S3 S1 74.88(3) Ag2 S3 S1 23.261(19) S2 S3 S1 90.19(3) C48 S4 Ag4 95.75(14) C48 S4 Ag3 95.32(14) Ag4 S4 Ag3 75.76(3) C48 S4 S2 123.85(14) Ag4 S4 S2 79.15(3) Ag3 S4 S2 28.85(2) C48 S4 S1 71.11(14) Ag4 S4 S1 24.75(2) Ag3 S4 S1 76.51(3) S2 S4 S1 91.26(3) C12 N11 C16 117.2(4) C17 N12 N13 117.1(3) C17 N12 Ag4 120.4(3) N13 N12 Ag4 122.4(3) C18 N13 N12 115.8(3) C18 N14 C114 124.3(4) C18 N14 C19 120.1(3) C114 N14 C19 114.5(3) C26 N21 C22 117.2(4) C27 N22 N23 115.5(3) C27 N22 Ag1 123.3(3) N23 N22 Ag1 121.1(2) C28 N23 N22 117.8(3) C28 N24 C214 123.5(4) C28 N24 C29 119.9(3) C214 N24 C29 115.5(4) C36 N31 C32 117.8(4) C37 N32 N33 116.4(3) C37 N32 Ag2 121.8(3) N33 N32 Ag2 120.9(2) C38 N33 N32 116.7(3) C38 N34 C39 124.5(4) C38 N34 C314 119.3(4) C39 N34 C314 116.0(4) C42 N41 C46 117.6(4) C47 N42 N43 116.7(3) C47 N42 Ag3 122.3(3) N43 N42 Ag3 120.9(3) C48 N43 N42 117.0(4) C48 N44 C49 121.3(4) C48 N44 C414 122.9(4) C49 N44 C414 115.2(4) N11 C12 C13 124.6(4) N11 C12 H12 117.7 C13 C12 H12 117.7 C12 C13 C14 117.9(4) C12 C13 H13 121.1 C14 C13 H13 121.0 C13 C14 C15 119.3(4) C13 C14 H14 120.4 C15 C14 H14 120.3 C14 C15 C16 118.6(4) C14 C15 H15 120.7 C16 C15 H15 120.7 N11 C16 C15 122.4(4) N11 C16 C17 113.6(3) C15 C16 C17 124.0(4) N12 C17 C16 128.5(4) N12 C17 C27 115.9(4) C16 C17 C27 115.6(3) N13 C18 N14 115.9(4) N13 C18 S1 127.4(3) N14 C18 S1 116.6(3) N14 C19 C110 114.0(4) N14 C19 H19A 108.8 C110 C19 H19A 108.7 N14 C19 H19B 108.8 C110 C19 H19B 108.8 H19A C19 H19B 107.6 N21 C22 C23 123.7(4) N21 C22 H22 118.1 C23 C22 H22 118.1 C22 C23 C24 118.3(4) C22 C23 H23 120.8 C24 C23 H23 120.9 C25 C24 C23 119.2(4) C25 C24 H24 120.4 C23 C24 H24 120.4 C24 C25 C26 118.9(4) C24 C25 H25 120.7 C26 C25 H25 120.5 N21 C26 C25 122.6(4) N21 C26 C27 115.1(4) C25 C26 C27 122.3(4) N22 C27 C26 124.1(4) N22 C27 C17 118.7(3) C26 C27 C17 117.1(3) N23 C28 N24 115.6(4) N23 C28 S2 127.5(3) N24 C28 S2 116.7(3) N24 C29 C210 115.5(4) N24 C29 H29A 108.4 C210 C29 H29A 108.4 N24 C29 H29B 108.4 C210 C29 H29B 108.4 H29A C29 H29B 107.5 N31 C32 C33 123.3(5) N31 C32 H32 118.5 C33 C32 H32 118.2 C34 C33 C32 117.7(5) C34 C33 H33 121.2 C32 C33 H33 121.1 C33 C34 C35 119.9(6) C33 C34 H34 120.0 C35 C34 H34 120.1 C34 C35 C36 118.2(5) C34 C35 H35 120.9 C36 C35 H35 120.9 N31 C36 C35 123.0(4) N31 C36 C37 115.9(4) C35 C36 C37 120.9(4) N32 C37 C47 118.0(4) N32 C37 C36 125.0(4) C47 C37 C36 117.0(4) N33 C38 N34 115.9(4) N33 C38 S3 127.8(3) N34 C38 S3 116.3(3) N34 C39 C310 110.8(5) N34 C39 H39A 109.5 C310 C39 H39A 109.4 N34 C39 H39B 109.5 C310 C39 H39B 109.6 H39A C39 H39B 108.0 N41 C42 C43 124.3(5) N41 C42 H42 117.8 C43 C42 H42 117.9 C42 C43 C44 118.1(4) C42 C43 H43 121.0 C44 C43 H43 120.9 C43 C44 C45 118.9(5) C43 C44 H44 120.6 C45 C44 H44 120.5 C44 C45 C46 119.3(4) C44 C45 H45 120.4 C46 C45 H45 120.3 N41 C46 C45 121.9(4) N41 C46 C47 112.8(4) C45 C46 C47 125.3(4) N42 C47 C46 127.3(4) N42 C47 C37 116.7(4) C46 C47 C37 116.0(4) N43 C48 N44 114.9(4) N43 C48 S4 128.4(3) N44 C48 S4 116.6(3) N44 C49 C410 111.7(4) N44 C49 H49A 109.2 C410 C49 H49A 109.3 N44 C49 H49B 109.4 C410 C49 H49B 109.3 H49A C49 H49B 107.9 C111 C110 C19 115.5(4) C111 C110 H10A 108.4 C19 C110 H10A 108.4 C111 C110 H10B 108.4 C19 C110 H10B 108.4 H10A C110 H10B 107.4 C110 C111 C112 115.0(4) C110 C111 H11A 108.5 C112 C111 H11A 108.5 C110 C111 H11B 108.5 C112 C111 H11B 108.5 H11A C111 H11B 107.5 C111 C112 C113 113.7(4) C111 C112 H12A 108.9 C113 C112 H12A 108.8 C111 C112 H12B 108.8 C113 C112 H12B 108.9 H12A C112 H12B 107.7 C114 C113 C112 115.6(4) C114 C113 H13A 108.3 C112 C113 H13A 108.4 C114 C113 H13B 108.4 C112 C113 H13B 108.4 H13A C113 H13B 107.5 N14 C114 C113 113.0(4) N14 C114 H14A 108.9 C113 C114 H14A 109.0 N14 C114 H14B 109.1 C113 C114 H14B 109.0 H14A C114 H14B 107.8 C211 C210 C29 115.0(4) C211 C210 H20A 108.4 C29 C210 H20A 108.5 C211 C210 H20B 108.6 C29 C210 H20B 108.5 H20A C210 H20B 107.5 C210 C211 C212 116.1(4) C210 C211 H21A 108.2 C212 C211 H21A 108.2 C210 C211 H21B 108.3 C212 C211 H21B 108.3 H21A C211 H21B 107.4 C213 C212 C211 113.9(4) C213 C212 H22A 108.8 C211 C212 H22A 108.7 C213 C212 H22B 108.7 C211 C212 H22B 108.8 H22A C212 H22B 107.7 C214 C213 C212 114.4(4) C214 C213 H23A 108.7 C212 C213 H23A 108.6 C214 C213 H23B 108.6 C212 C213 H23B 108.7 H23A C213 H23B 107.6 N24 C214 C213 112.7(4) N24 C214 H24A 109.1 C213 C214 H24A 109.1 N24 C214 H24B 109.0 C213 C214 H24B 109.0 H24A C214 H24B 107.8 C39 C310 C311 114.1(7) C39 C310 H30A 108.8 C311 C310 H30A 108.9 C39 C310 H30B 108.7 C311 C310 H30B 108.5 H30A C310 H30B 107.6 C312 C311 C310 117.8(8) C312 C311 H31A 107.7 C310 C311 H31A 108.0 C312 C311 H31B 107.8 C310 C311 H31B 107.9 H31A C311 H31B 107.2 C313 C312 C311 118.4(9) C313 C312 H32A 107.7 C311 C312 H32A 107.9 C313 C312 H32B 107.7 C311 C312 H32B 107.6 H32A C312 H32B 107.1 C312 C313 C314 117.3(7) C312 C313 H33A 107.9 C314 C313 H33A 108.0 C312 C313 H33B 107.9 C314 C313 H33B 108.1 H33A C313 H33B 107.2 N34 C314 C313 117.2(5) N34 C314 H34A 108.1 C313 C314 H34A 108.0 N34 C314 H34B 108.0 C313 C314 H34B 107.9 H34A C314 H34B 107.3 C49 C410 C411 114.0(5) C49 C410 H40A 108.7 C411 C410 H40A 108.6 C49 C410 H40B 108.7 C411 C410 H40B 108.9 H40A C410 H40B 107.6 C412 C411 C410 114.1(4) C412 C411 H41A 108.7 C410 C411 H41A 108.7 C412 C411 H41B 108.7 C410 C411 H41B 108.9 H41A C411 H41B 107.6 C413 C412 C411 116.3(5) C413 C412 H42A 108.2 C411 C412 H42A 108.2 C413 C412 H42B 108.3 C411 C412 H42B 108.2 H42A C412 H42B 107.4 C412 C413 C414 115.9(4) C412 C413 H43A 108.3 C414 C413 H43A 108.3 C412 C413 H43B 108.4 C414 C413 H43B 108.1 H43A C413 H43B 107.5 N44 C414 C413 112.8(4) N44 C414 H44A 109.3 C413 C414 H44A 109.2 N44 C414 H44B 108.8 C413 C414 H44B 108.8 H44A C414 H44B 107.7 C51 N5 C5 108.1(10) C51 N5 C52 112.4(9) C5 N5 C52 139.4(12) O5 C5 N5 105.6(16) O5 C5 H5 120.8 N5 C5 H5 133.6 N5 C51 H51A 108.8 N5 C51 H51B 110.7 H51A C51 H51B 109.5 N5 C51 H51C 108.9 H51A C51 H51C 109.5 H51B C51 H51C 109.5 N5 C52 H52A 109.4 N5 C52 H52B 111.0 H52A C52 H52B 109.5 N5 C52 H52C 108.0 H52A C52 H52C 109.5 H52B C52 H52C 109.5 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion N22 Ag1 Ag2 N32 -127.73(13) S3 Ag1 Ag2 N32 77.27(9) S2 Ag1 Ag2 N32 -38.96(9) Ag3 Ag1 Ag2 N32 -58.57(9) Ag4 Ag1 Ag2 N32 -123.92(9) N22 Ag1 Ag2 S1 28.88(10) S3 Ag1 Ag2 S1 -126.12(4) S2 Ag1 Ag2 S1 117.65(4) Ag3 Ag1 Ag2 S1 98.04(3) Ag4 Ag1 Ag2 S1 32.68(3) N22 Ag1 Ag2 S3 155.00(10) S2 Ag1 Ag2 S3 -116.23(4) Ag3 Ag1 Ag2 S3 -135.84(3) Ag4 Ag1 Ag2 S3 158.81(3) N22 Ag1 Ag2 Ag4 -3.81(10) S3 Ag1 Ag2 Ag4 -158.81(3) S2 Ag1 Ag2 Ag4 84.96(3) Ag3 Ag1 Ag2 Ag4 65.355(12) N22 Ag1 Ag2 Ag3 -69.16(10) S3 Ag1 Ag2 Ag3 135.84(3) S2 Ag1 Ag2 Ag3 19.61(3) Ag4 Ag1 Ag2 Ag3 -65.355(12) N22 Ag1 Ag3 N42 124.94(13) S3 Ag1 Ag3 N42 -36.50(11) S2 Ag1 Ag3 N42 -156.51(11) Ag2 Ag1 Ag3 N42 -0.05(10) Ag4 Ag1 Ag3 N42 63.09(10) N22 Ag1 Ag3 S2 -78.54(9) S3 Ag1 Ag3 S2 120.01(4) Ag2 Ag1 Ag3 S2 156.47(3) Ag4 Ag1 Ag3 S2 -140.40(3) N22 Ag1 Ag3 S4 35.30(9) S3 Ag1 Ag3 S4 -126.15(4) S2 Ag1 Ag3 S4 113.84(4) Ag2 Ag1 Ag3 S4 -89.69(3) Ag4 Ag1 Ag3 S4 -26.55(3) N22 Ag1 Ag3 Ag4 61.85(8) S3 Ag1 Ag3 Ag4 -99.59(3) S2 Ag1 Ag3 Ag4 140.40(3) Ag2 Ag1 Ag3 Ag4 -63.137(11) N22 Ag1 Ag3 Ag2 124.99(8) S3 Ag1 Ag3 Ag2 -36.46(3) S2 Ag1 Ag3 Ag2 -156.47(3) Ag4 Ag1 Ag3 Ag2 63.137(11) N32 Ag2 Ag3 N42 -75.19(13) S1 Ag2 Ag3 N42 73.27(9) S3 Ag2 Ag3 N42 -146.91(9) Ag4 Ag2 Ag3 N42 96.32(9) Ag1 Ag2 Ag3 N42 179.96(9) N32 Ag2 Ag3 S2 84.64(10) S1 Ag2 Ag3 S2 -126.90(4) S3 Ag2 Ag3 S2 12.92(4) Ag4 Ag2 Ag3 S2 -103.85(3) Ag1 Ag2 Ag3 S2 -20.21(3) N32 Ag2 Ag3 S4 -147.79(10) S1 Ag2 Ag3 S4 0.67(4) S3 Ag2 Ag3 S4 140.49(4) Ag4 Ag2 Ag3 S4 23.72(3) Ag1 Ag2 Ag3 S4 107.36(3) N32 Ag2 Ag3 Ag1 104.85(9) S1 Ag2 Ag3 Ag1 -106.69(3) S3 Ag2 Ag3 Ag1 33.13(3) Ag4 Ag2 Ag3 Ag1 -83.636(14) N32 Ag2 Ag3 Ag4 -171.51(9) S1 Ag2 Ag3 Ag4 -23.05(3) S3 Ag2 Ag3 Ag4 116.77(3) Ag1 Ag2 Ag3 Ag4 83.636(14) N32 Ag2 Ag4 N12 136.87(13) S1 Ag2 Ag4 N12 -78.60(9) S3 Ag2 Ag4 N12 45.99(9) Ag1 Ag2 Ag4 N12 64.33(8) Ag3 Ag2 Ag4 N12 128.25(8) N32 Ag2 Ag4 S4 -18.44(10) S1 Ag2 Ag4 S4 126.08(4) S3 Ag2 Ag4 S4 -109.32(4) Ag1 Ag2 Ag4 S4 -90.98(3) Ag3 Ag2 Ag4 S4 -27.06(3) N32 Ag2 Ag4 S1 -144.53(10) S3 Ag2 Ag4 S1 124.59(4) Ag1 Ag2 Ag4 S1 142.94(3) Ag3 Ag2 Ag4 S1 -153.15(3) N32 Ag2 Ag4 Ag3 8.62(9) S1 Ag2 Ag4 Ag3 153.15(3) S3 Ag2 Ag4 Ag3 -82.26(3) Ag1 Ag2 Ag4 Ag3 -63.918(12) N32 Ag2 Ag4 Ag1 72.53(10) S1 Ag2 Ag4 Ag1 -142.94(3) S3 Ag2 Ag4 Ag1 -18.34(3) Ag3 Ag2 Ag4 Ag1 63.918(12) N42 Ag3 Ag4 N12 -134.29(13) S2 Ag3 Ag4 N12 32.85(10) S4 Ag3 Ag4 N12 145.45(10) Ag1 Ag3 Ag4 N12 -1.34(10) Ag2 Ag3 Ag4 N12 -65.63(10) N42 Ag3 Ag4 S4 80.26(9) S2 Ag3 Ag4 S4 -112.60(4) Ag1 Ag3 Ag4 S4 -146.80(3) Ag2 Ag3 Ag4 S4 148.91(3) N42 Ag3 Ag4 S1 -46.26(9) S2 Ag3 Ag4 S1 120.88(4) S4 Ag3 Ag4 S1 -126.52(4) Ag1 Ag3 Ag4 S1 86.68(3) Ag2 Ag3 Ag4 S1 22.39(3) N42 Ag3 Ag4 Ag2 -68.65(9) S2 Ag3 Ag4 Ag2 98.49(3) S4 Ag3 Ag4 Ag2 -148.91(3) Ag1 Ag3 Ag4 Ag2 64.290(12) N42 Ag3 Ag4 Ag1 -132.94(9) S2 Ag3 Ag4 Ag1 34.20(3) S4 Ag3 Ag4 Ag1 146.80(3) Ag2 Ag3 Ag4 Ag1 -64.290(12) N22 Ag1 Ag4 N12 76.62(13) S3 Ag1 Ag4 N12 -81.72(10) S2 Ag1 Ag4 N12 148.73(10) Ag2 Ag1 Ag4 N12 -99.68(9) Ag3 Ag1 Ag4 N12 178.73(9) N22 Ag1 Ag4 S4 -74.92(10) S3 Ag1 Ag4 S4 126.73(4) S2 Ag1 Ag4 S4 -2.82(4) Ag2 Ag1 Ag4 S4 108.77(3) Ag3 Ag1 Ag4 S4 27.19(3) N22 Ag1 Ag4 S1 147.75(10) S3 Ag1 Ag4 S1 -10.59(4) S2 Ag1 Ag4 S1 -140.15(3) Ag2 Ag1 Ag4 S1 -28.55(3) Ag3 Ag1 Ag4 S1 -110.14(3) N22 Ag1 Ag4 Ag2 176.30(10) S3 Ag1 Ag4 Ag2 17.96(3) S2 Ag1 Ag4 Ag2 -111.60(3) Ag3 Ag1 Ag4 Ag2 -81.588(14) N22 Ag1 Ag4 Ag3 -102.11(10) S3 Ag1 Ag4 Ag3 99.55(3) S2 Ag1 Ag4 Ag3 -30.01(3) Ag2 Ag1 Ag4 Ag3 81.588(14) N32 Ag2 S1 C18 -174.5(2) S3 Ag2 S1 C18 -0.77(15) Ag4 Ag2 S1 C18 95.30(14) Ag1 Ag2 S1 C18 57.38(14) Ag3 Ag2 S1 C18 119.34(13) N32 Ag2 S1 Ag4 90.21(17) S3 Ag2 S1 Ag4 -96.07(5) Ag1 Ag2 S1 Ag4 -37.92(3) Ag3 Ag2 S1 Ag4 24.05(3) N32 Ag2 S1 S4 65.78(17) S3 Ag2 S1 S4 -120.51(4) Ag4 Ag2 S1 S4 -24.44(2) Ag1 Ag2 S1 S4 -62.35(2) Ag3 Ag2 S1 S4 -0.39(2) N32 Ag2 S1 S3 -173.72(18) Ag4 Ag2 S1 S3 96.07(5) Ag1 Ag2 S1 S3 58.15(4) Ag3 Ag2 S1 S3 120.12(5) N12 Ag4 S1 C18 -2.40(16) S4 Ag4 S1 C18 177.96(13) Ag2 Ag4 S1 C18 -94.68(13) Ag3 Ag4 S1 C18 -120.97(13) Ag1 Ag4 S1 C18 -64.27(13) N12 Ag4 S1 Ag2 92.28(9) S4 Ag4 S1 Ag2 -87.36(5) Ag3 Ag4 S1 Ag2 -26.29(3) Ag1 Ag4 S1 Ag2 30.41(2) N12 Ag4 S1 S4 179.64(9) Ag2 Ag4 S1 S4 87.36(5) Ag3 Ag4 S1 S4 61.07(4) Ag1 Ag4 S1 S4 117.77(4) N12 Ag4 S1 S3 67.38(9) S4 Ag4 S1 S3 -112.26(4) Ag2 Ag4 S1 S3 -24.90(2) Ag3 Ag4 S1 S3 -51.19(2) Ag1 Ag4 S1 S3 5.507(19) N42 Ag3 S2 C28 -167.9(3) S4 Ag3 S2 C28 -0.83(15) Ag1 Ag3 S2 C28 93.67(14) Ag4 Ag3 S2 C28 54.39(14) Ag2 Ag3 S2 C28 114.34(14) N42 Ag3 S2 Ag1 98.4(3) S4 Ag3 S2 Ag1 -94.51(4) Ag4 Ag3 S2 Ag1 -39.28(3) Ag2 Ag3 S2 Ag1 20.66(3) N42 Ag3 S2 S4 -167.1(3) Ag1 Ag3 S2 S4 94.51(4) Ag4 Ag3 S2 S4 55.23(3) Ag2 Ag3 S2 S4 115.17(4) N42 Ag3 S2 S3 70.1(3) S4 Ag3 S2 S3 -122.82(4) Ag1 Ag3 S2 S3 -28.31(2) Ag4 Ag3 S2 S3 -67.59(2) Ag2 Ag3 S2 S3 -7.65(2) N22 Ag1 S2 C28 -1.66(16) S3 Ag1 S2 C28 179.89(13) Ag2 Ag1 S2 C28 -118.47(13) Ag3 Ag1 S2 C28 -95.25(13) Ag4 Ag1 S2 C28 -62.57(13) N22 Ag1 S2 Ag3 93.59(9) S3 Ag1 S2 Ag3 -84.86(4) Ag2 Ag1 S2 Ag3 -23.22(3) Ag4 Ag1 S2 Ag3 32.68(2) N22 Ag1 S2 S4 62.47(9) S3 Ag1 S2 S4 -115.98(4) Ag2 Ag1 S2 S4 -54.34(2) Ag3 Ag1 S2 S4 -31.12(2) Ag4 Ag1 S2 S4 1.56(2) N22 Ag1 S2 S3 178.45(9) Ag2 Ag1 S2 S3 61.64(4) Ag3 Ag1 S2 S3 84.86(4) Ag4 Ag1 S2 S3 117.54(4) N22 Ag1 S3 C38 -175.4(3) S2 Ag1 S3 C38 0.54(15) Ag2 Ag1 S3 C38 -94.92(14) Ag3 Ag1 S3 C38 -53.33(14) Ag4 Ag1 S3 C38 -113.02(14) N22 Ag1 S3 Ag2 -80.5(2) S2 Ag1 S3 Ag2 95.46(4) Ag3 Ag1 S3 Ag2 41.59(3) Ag4 Ag1 S3 Ag2 -18.10(3) N22 Ag1 S3 S2 -176.0(2) Ag2 Ag1 S3 S2 -95.46(4) Ag3 Ag1 S3 S2 -53.87(3) Ag4 Ag1 S3 S2 -113.56(4) N22 Ag1 S3 S1 -56.4(2) S2 Ag1 S3 S1 119.59(4) Ag2 Ag1 S3 S1 24.132(19) Ag3 Ag1 S3 S1 65.73(2) Ag4 Ag1 S3 S1 6.03(2) N32 Ag2 S3 C38 0.35(16) S1 Ag2 S3 C38 -176.42(13) Ag4 Ag2 S3 C38 117.71(13) Ag1 Ag2 S3 C38 95.53(13) Ag3 Ag2 S3 C38 59.20(13) N32 Ag2 S3 Ag1 -95.19(9) S1 Ag2 S3 Ag1 88.05(5) Ag4 Ag2 S3 Ag1 22.18(3) Ag3 Ag2 S3 Ag1 -36.34(2) N32 Ag2 S3 S2 -65.69(9) S1 Ag2 S3 S2 117.54(4) Ag4 Ag2 S3 S2 51.68(3) Ag1 Ag2 S3 S2 29.49(2) Ag3 Ag2 S3 S2 -6.84(2) N32 Ag2 S3 S1 176.77(9) Ag4 Ag2 S3 S1 -65.87(4) Ag1 Ag2 S3 S1 -88.05(5) Ag3 Ag2 S3 S1 -124.38(5) C28 S2 S3 C38 -179.6(2) Ag3 S2 S3 C38 -92.34(15) Ag1 S2 S3 C38 -179.42(16) S4 S2 S3 C38 -117.63(15) C28 S2 S3 Ag1 -0.13(16) Ag3 S2 S3 Ag1 87.08(4) S4 S2 S3 Ag1 61.80(4) C28 S2 S3 Ag2 -77.71(16) Ag3 S2 S3 Ag2 9.50(3) Ag1 S2 S3 Ag2 -77.58(4) S4 S2 S3 Ag2 -15.78(3) C28 S2 S3 S1 -57.21(16) Ag3 S2 S3 S1 30.00(3) Ag1 S2 S3 S1 -57.08(4) S4 S2 S3 S1 4.71(3) C18 S1 S3 C38 -176.7(2) Ag2 S1 S3 C38 4.10(15) Ag4 S1 S3 C38 81.70(15) S4 S1 S3 C38 60.07(15) C18 S1 S3 Ag1 93.73(14) Ag2 S1 S3 Ag1 -85.46(5) Ag4 S1 S3 Ag1 -7.86(3) S4 S1 S3 Ag1 -29.49(3) C18 S1 S3 Ag2 179.19(15) Ag4 S1 S3 Ag2 77.60(5) S4 S1 S3 Ag2 55.97(4) C18 S1 S3 S2 118.70(14) Ag2 S1 S3 S2 -60.49(5) Ag4 S1 S3 S2 17.11(3) S4 S1 S3 S2 -4.52(3) N12 Ag4 S4 C48 175.3(2) S1 Ag4 S4 C48 -5.45(15) Ag2 Ag4 S4 C48 -63.41(14) Ag3 Ag4 S4 C48 -94.05(14) Ag1 Ag4 S4 C48 -121.73(14) N12 Ag4 S4 Ag3 -90.68(18) S1 Ag4 S4 Ag3 88.60(5) Ag2 Ag4 S4 Ag3 30.63(3) Ag1 Ag4 S4 Ag3 -27.68(3) N12 Ag4 S4 S2 -61.31(18) S1 Ag4 S4 S2 117.97(4) Ag2 Ag4 S4 S2 60.00(3) Ag3 Ag4 S4 S2 29.369(19) Ag1 Ag4 S4 S2 1.68(2) N12 Ag4 S4 S1 -179.28(19) Ag2 Ag4 S4 S1 -57.96(4) Ag3 Ag4 S4 S1 -88.60(5) Ag1 Ag4 S4 S1 -116.28(4) N42 Ag3 S4 C48 3.64(16) S2 Ag3 S4 C48 -172.06(14) Ag1 Ag3 S4 C48 127.25(13) Ag4 Ag3 S4 C48 94.59(14) Ag2 Ag3 S4 C48 68.75(14) N42 Ag3 S4 Ag4 -90.96(9) S2 Ag3 S4 Ag4 93.34(4) Ag1 Ag3 S4 Ag4 32.66(3) Ag2 Ag3 S4 Ag4 -25.84(3) N42 Ag3 S4 S2 175.70(9) Ag1 Ag3 S4 S2 -60.69(4) Ag4 Ag3 S4 S2 -93.34(4) Ag2 Ag3 S4 S2 -119.19(4) N42 Ag3 S4 S1 -65.47(9) S2 Ag3 S4 S1 118.84(4) Ag1 Ag3 S4 S1 58.15(2) Ag4 Ag3 S4 S1 25.49(2) Ag2 Ag3 S4 S1 -0.35(2) C28 S2 S4 C48 -171.4(2) Ag3 S2 S4 C48 9.53(16) Ag1 S2 S4 C48 87.48(17) S3 S2 S4 C48 63.23(17) C28 S2 S4 Ag4 98.96(15) Ag3 S2 S4 Ag4 -80.14(4) Ag1 S2 S4 Ag4 -2.19(3) S3 S2 S4 Ag4 -26.43(3) C28 S2 S4 Ag3 179.09(16) Ag1 S2 S4 Ag3 77.94(4) S3 S2 S4 Ag3 53.70(4) C28 S2 S4 S1 120.66(15) Ag3 S2 S4 S1 -58.43(4) Ag1 S2 S4 S1 19.51(3) S3 S2 S4 S1 -4.73(3) C18 S1 S4 C48 171.9(2) Ag2 S1 S4 C48 -100.05(14) Ag4 S1 S4 C48 174.27(16) S3 S1 S4 C48 -120.95(14) C18 S1 S4 Ag4 -2.35(15) Ag2 S1 S4 Ag4 85.68(5) S3 S1 S4 Ag4 64.78(4) C18 S1 S4 Ag3 -87.54(15) Ag2 S1 S4 Ag3 0.48(3) Ag4 S1 S4 Ag3 -85.20(5) S3 S1 S4 Ag3 -20.41(3) C18 S1 S4 S2 -62.53(15) Ag2 S1 S4 S2 25.49(3) Ag4 S1 S4 S2 -60.19(4) S3 S1 S4 S2 4.60(3) S4 Ag4 N12 C17 -0.2(4) S1 Ag4 N12 C17 -179.7(3) Ag2 Ag4 N12 C17 -127.9(3) Ag3 Ag4 N12 C17 -71.5(3) Ag1 Ag4 N12 C17 -72.7(3) S4 Ag4 N12 N13 -176.47(19) S1 Ag4 N12 N13 4.1(3) Ag2 Ag4 N12 N13 55.9(3) Ag3 Ag4 N12 N13 112.3(3) Ag1 Ag4 N12 N13 111.1(3) C17 N12 N13 C18 179.4(3) Ag4 N12 N13 C18 -4.3(5) S3 Ag1 N22 C27 1.4(5) S2 Ag1 N22 C27 -175.2(3) Ag2 Ag1 N22 C27 -65.6(3) Ag3 Ag1 N22 C27 -124.3(3) Ag4 Ag1 N22 C27 -69.1(3) S3 Ag1 N22 N23 177.98(18) S2 Ag1 N22 N23 1.4(3) Ag2 Ag1 N22 N23 111.0(3) Ag3 Ag1 N22 N23 52.3(3) Ag4 Ag1 N22 N23 107.5(3) C27 N22 N23 C28 176.6(4) Ag1 N22 N23 C28 -0.3(5) S1 Ag2 N32 C37 3.0(4) S3 Ag2 N32 C37 -172.2(3) Ag4 Ag2 N32 C37 73.8(3) Ag1 Ag2 N32 C37 136.9(3) Ag3 Ag2 N32 C37 82.1(3) S1 Ag2 N32 N33 172.21(19) S3 Ag2 N32 N33 -3.0(3) Ag4 Ag2 N32 N33 -117.0(3) Ag1 Ag2 N32 N33 -53.9(3) Ag3 Ag2 N32 N33 -108.7(3) C37 N32 N33 C38 175.1(4) Ag2 N32 N33 C38 5.4(5) S2 Ag3 N42 C47 -16.6(5) S4 Ag3 N42 C47 174.8(3) Ag1 Ag3 N42 C47 68.2(3) Ag4 Ag3 N42 C47 124.3(3) Ag2 Ag3 N42 C47 68.1(3) S2 Ag3 N42 N43 164.6(2) S4 Ag3 N42 N43 -4.1(3) Ag1 Ag3 N42 N43 -110.7(3) Ag4 Ag3 N42 N43 -54.6(3) Ag2 Ag3 N42 N43 -110.7(3) C47 N42 N43 C48 -176.4(4) Ag3 N42 N43 C48 2.5(5) C16 N11 C12 C13 0.1(6) N11 C12 C13 C14 1.8(7) C12 C13 C14 C15 -2.2(6) C13 C14 C15 C16 0.8(6) C12 N11 C16 C15 -1.7(6) C12 N11 C16 C17 -179.5(4) C14 C15 C16 N11 1.2(6) C14 C15 C16 C17 178.8(4) N13 N12 C17 C16 4.7(6) Ag4 N12 C17 C16 -171.7(3) N13 N12 C17 C27 -174.9(3) Ag4 N12 C17 C27 8.7(4) N11 C16 C17 N12 -157.6(4) C15 C16 C17 N12 24.6(6) N11 C16 C17 C27 22.0(5) C15 C16 C17 C27 -155.8(4) N12 N13 C18 N14 179.3(3) N12 N13 C18 S1 1.3(5) C114 N14 C18 N13 166.9(4) C19 N14 C18 N13 -0.2(6) C114 N14 C18 S1 -14.9(5) C19 N14 C18 S1 178.0(3) Ag2 S1 C18 N13 -72.4(4) Ag4 S1 C18 N13 1.7(4) S4 S1 C18 N13 2.6(4) S3 S1 C18 N13 -72.8(4) Ag2 S1 C18 N14 109.5(3) Ag4 S1 C18 N14 -176.4(3) S4 S1 C18 N14 -175.4(2) S3 S1 C18 N14 109.2(3) C18 N14 C19 C110 77.4(5) C114 N14 C19 C110 -91.0(4) C26 N21 C22 C23 0.1(9) N21 C22 C23 C24 1.7(10) C22 C23 C24 C25 -1.7(8) C23 C24 C25 C26 0.1(7) C22 N21 C26 C25 -1.8(7) C22 N21 C26 C27 179.0(5) C24 C25 C26 N21 1.7(7) C24 C25 C26 C27 -179.1(4) N23 N22 C27 C26 3.2(6) Ag1 N22 C27 C26 180.0(3) N23 N22 C27 C17 -174.0(3) Ag1 N22 C27 C17 2.8(5) N21 C26 C27 N22 -135.7(4) C25 C26 C27 N22 45.1(6) N21 C26 C27 C17 41.5(5) C25 C26 C27 C17 -137.7(4) N12 C17 C27 N22 57.6(5) C16 C17 C27 N22 -122.1(4) N12 C17 C27 C26 -119.8(4) C16 C17 C27 C26 60.6(5) N22 N23 C28 N24 174.3(3) N22 N23 C28 S2 -2.0(5) C214 N24 C28 N23 160.1(4) C29 N24 C28 N23 -7.2(5) C214 N24 C28 S2 -23.2(5) C29 N24 C28 S2 169.5(3) Ag3 S2 C28 N23 -71.9(4) Ag1 S2 C28 N23 2.6(4) S4 S2 C28 N23 -72.3(4) S3 S2 C28 N23 2.7(4) Ag3 S2 C28 N24 111.9(3) Ag1 S2 C28 N24 -173.6(3) S4 S2 C28 N24 111.5(3) S3 S2 C28 N24 -173.5(2) C28 N24 C29 C210 78.8(5) C214 N24 C29 C210 -89.4(5) C36 N31 C32 C33 -1.6(8) N31 C32 C33 C34 1.2(10) C32 C33 C34 C35 0.2(11) C33 C34 C35 C36 -1.1(10) C32 N31 C36 C35 0.7(7) C32 N31 C36 C37 175.7(4) C34 C35 C36 N31 0.6(9) C34 C35 C36 C37 -174.1(5) N33 N32 C37 C47 170.5(3) Ag2 N32 C37 C47 -19.8(5) N33 N32 C37 C36 -10.4(6) Ag2 N32 C37 C36 159.2(3) N31 C36 C37 N32 141.5(4) C35 C36 C37 N32 -43.5(7) N31 C36 C37 C47 -39.5(6) C35 C36 C37 C47 135.6(5) N32 N33 C38 N34 178.6(3) N32 N33 C38 S3 -5.4(6) C39 N34 C38 N33 -169.1(4) C314 N34 C38 N33 5.5(6) C39 N34 C38 S3 14.3(5) C314 N34 C38 S3 -171.1(3) Ag1 S3 C38 N33 77.5(4) Ag2 S3 C38 N33 2.5(4) S2 S3 C38 N33 77.8(4) S1 S3 C38 N33 0.9(4) Ag1 S3 C38 N34 -106.4(3) Ag2 S3 C38 N34 178.6(3) S2 S3 C38 N34 -106.2(3) S1 S3 C38 N34 177.0(2) C38 N34 C39 C310 97.7(6) C314 N34 C39 C310 -77.1(6) C46 N41 C42 C43 -1.0(7) N41 C42 C43 C44 -0.8(8) C42 C43 C44 C45 1.7(7) C43 C44 C45 C46 -0.9(7) C42 N41 C46 C45 1.9(7) C42 N41 C46 C47 -178.9(4) C44 C45 C46 N41 -1.0(7) C44 C45 C46 C47 180.0(4) N43 N42 C47 C46 -2.8(6) Ag3 N42 C47 C46 178.3(3) N43 N42 C47 C37 176.1(3) Ag3 N42 C47 C37 -2.8(5) N41 C46 C47 N42 158.5(4) C45 C46 C47 N42 -22.4(7) N41 C46 C47 C37 -20.4(5) C45 C46 C47 C37 158.7(4) N32 C37 C47 N42 -47.6(5) C36 C37 C47 N42 133.3(4) N32 C37 C47 C46 131.5(4) C36 C37 C47 C46 -47.7(5) N42 N43 C48 N44 -176.4(3) N42 N43 C48 S4 2.3(6) C49 N44 C48 N43 1.7(6) C414 N44 C48 N43 -169.1(4) C49 N44 C48 S4 -177.1(3) C414 N44 C48 S4 12.2(5) Ag4 S4 C48 N43 71.4(4) Ag3 S4 C48 N43 -4.8(4) S2 S4 C48 N43 -9.4(5) S1 S4 C48 N43 69.0(4) Ag4 S4 C48 N44 -110.0(3) Ag3 S4 C48 N44 173.8(3) S2 S4 C48 N44 169.2(2) S1 S4 C48 N44 -112.4(3) C48 N44 C49 C410 -88.2(5) C414 N44 C49 C410 83.2(5) N14 C19 C110 C111 31.5(6) C19 C110 C111 C112 45.4(6) C110 C111 C112 C113 -86.1(5) C111 C112 C113 C114 66.5(5) C18 N14 C114 C113 -88.2(5) C19 N14 C114 C113 79.6(5) C112 C113 C114 N14 -53.0(5) N24 C29 C210 C211 34.2(5) C29 C210 C211 C212 40.2(6) C210 C211 C212 C213 -85.3(5) C211 C212 C213 C214 71.1(5) C28 N24 C214 C213 -89.5(5) C29 N24 C214 C213 78.3(5) C212 C213 C214 N24 -56.7(5) N34 C39 C310 C311 51.2(8) C39 C310 C311 C312 -64.1(10) C310 C311 C312 C313 81.4(11) C311 C312 C313 C314 -41.6(12) C38 N34 C314 C313 -85.9(6) C39 N34 C314 C313 89.1(6) C312 C313 C314 N34 -32.6(9) N44 C49 C410 C411 -55.9(6) C49 C410 C411 C412 67.8(6) C410 C411 C412 C413 -85.5(6) C411 C412 C413 C414 44.4(6) C48 N44 C414 C413 80.0(5) C49 N44 C414 C413 -91.2(5) C412 C413 C414 N44 30.4(6) C51 N5 C5 O5 178.6(15) C52 N5 C5 O5 -4(3) #END #END