# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2000 data_global #==================================================================== # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Chen, Xiao-Ming School of Chemistry and Chemical Engineering Zhongshan University Guangzhou, 510275 P. R. China ; _publ_contact_author_phone '86-20-84112074' _publ_contact_author_fax '86 20 84112245' _publ_contact_author_email cescxm@zsu.edu.cn _publ_requested_journal ' J. Chem. Soc. Dalton ' _publ_requested_coeditor_name ? _publ_contact_letter ; Dear Sir, Please consider this CIF submission as supplementary data for a paper submitted to J. Chem. Soc. Dalton. Xiao-Ming Chen, Dec. 12, 1999. ; #========================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================ # 3. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and crystal structures of five oligomeric and polymeric silver(I) helical complexes with di-Schiff bases containing imidazole groups ; loop_ _publ_author_name _publ_author_address 'Yang, Shi-Ping' ; School of Chemistry and Chemical Engineering Zhongshan University Guangzhou 510275 P. R. China ; 'Chen, Xiao-Ming' ; School of Chemistry and Chemical Engineering Zhongshan University Guangzhou 510275 P. R. China ; 'Ji, Liang-Nian' ; School of Chemistry and Chemical Engineering Zhongshan University Guangzhou 510275 P. R. China ; #============================================================ data_complex_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H85 Ag6 F18 N31 O19 S6' _chemical_formula_weight 2822.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.484(7) _cell_length_b 20.380(8) _cell_length_c 34.711(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.970(10) _cell_angle_gamma 90.00 _cell_volume 10245(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.830 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5608 _exptl_absorpt_coefficient_mu 1.356 _exptl_absorpt_correction_type PSI-SCAN _exptl_absorpt_correction_T_min 0.645 _exptl_absorpt_correction_T_max 0.777 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens R3m' _diffrn_measurement_method \w _diffrn_standards_number 2 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% none _diffrn_reflns_number 15984 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0699 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 24.91 _reflns_number_total 15260 _reflns_number_gt 7652 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL Version 5 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1093P)^2^+42.3019P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15260 _refine_ls_number_parameters 1237 _refine_ls_number_restraints 83 _refine_ls_R_factor_all 0.1707 _refine_ls_R_factor_gt 0.0831 _refine_ls_wR_factor_ref 0.2461 _refine_ls_wR_factor_gt 0.1987 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.057 _refine_ls_shift/su_mean 0.006 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.17956(6) 0.77968(4) 0.36747(3) 0.0752(3) Uani 1 d . . . Ag2 Ag 0.35320(6) 0.78461(3) 0.12396(2) 0.0697(2) Uani 1 d . . . Ag3 Ag 0.29184(6) 0.78618(4) 0.20370(2) 0.0778(3) Uani 1 d . . . Ag4 Ag 0.27181(6) 0.77786(5) 0.04278(3) 0.0897(3) Uani 1 d . . . Ag5 Ag 0.25888(7) 0.80934(4) 0.29233(3) 0.0915(3) Uani 1 d . . . Ag6 Ag 0.25404(6) 0.76007(5) 0.44925(3) 0.0934(3) Uani 1 d . . . N1 N 0.3630(6) 0.7500(4) 0.3207(2) 0.061(2) Uani 1 d . . . N2 N 0.4376(5) 0.6559(4) 0.3256(2) 0.066(2) Uani 1 d . . . N3 N 0.1990(5) 0.6775(3) 0.3492(2) 0.062(2) Uani 1 d . . . N4 N 0.1124(5) 0.6862(4) 0.4218(2) 0.071(3) Uani 1 d . . . N5 N -0.0259(6) 0.7905(4) 0.4804(2) 0.076(3) Uani 1 d . . . N6 N 0.1244(6) 0.7957(4) 0.4719(2) 0.069(3) Uani 1 d . . . C1 C 0.4563(7) 0.7606(5) 0.3164(3) 0.069(3) Uani 1 d . . . H1A H 0.4835 0.8027 0.3116 0.120 Uiso 1 d R . . C2 C 0.5020(7) 0.7048(5) 0.3193(3) 0.073(3) Uani 1 d . . . H2A H 0.5676 0.6992 0.3177 0.120 Uiso 1 d R . . C3 C 0.4579(8) 0.5869(6) 0.3296(4) 0.116(5) Uani 1 d . . . H3A H 0.4014 0.5635 0.3338 0.120 Uiso 1 d R . . H3B H 0.4858 0.5712 0.3065 0.120 Uiso 1 d R . . H3C H 0.4994 0.5800 0.3511 0.120 Uiso 1 d R . . C4 C 0.3555(6) 0.6857(4) 0.3267(3) 0.054(3) Uani 1 d . . . C5 C 0.2686(6) 0.6504(4) 0.3362(3) 0.057(3) Uani 1 d . . . H5A H 0.2661 0.6040 0.3313 0.120 Uiso 1 d R . . C6 C 0.1217(6) 0.6346(5) 0.3589(3) 0.073(3) Uani 1 d . . . H6A H 0.1286 0.5937 0.3455 0.120 Uiso 1 d R . . H6B H 0.0661 0.6551 0.3494 0.120 Uiso 1 d R . . C7 C 0.1108(8) 0.6224(5) 0.4000(3) 0.087(4) Uani 1 d . . . H7A H 0.0539 0.5997 0.4046 0.120 Uiso 1 d R . . H7B H 0.1609 0.5952 0.4089 0.120 Uiso 1 d R . . C8 C 0.0452(7) 0.7005(4) 0.4418(3) 0.072(3) Uani 1 d . . . H8A H -0.0081 0.6726 0.4423 0.120 Uiso 1 d R . . C9 C 0.0475(7) 0.7606(5) 0.4648(3) 0.066(3) Uani 1 d . . . C10 C -0.1222(7) 0.7697(6) 0.4773(4) 0.103(5) Uani 1 d . . . H10A H -0.1263 0.7287 0.4637 0.120 Uiso 1 d R . . H10B H -0.1460 0.7643 0.5027 0.120 Uiso 1 d R . . H10C H -0.1576 0.8024 0.4637 0.120 Uiso 1 d R . . C11 C 0.0033(8) 0.8459(6) 0.4978(4) 0.092(4) Uani 1 d . . . H11A H -0.0341 0.8763 0.5118 0.120 Uiso 1 d R . . C12 C 0.0942(8) 0.8497(5) 0.4914(3) 0.083(4) Uani 1 d . . . H12A H 0.1331 0.8854 0.4996 0.120 Uiso 1 d R . . N7 N 0.3752(6) 0.6933(5) 0.4403(3) 0.095(3) Uani 1 d . . . N8 N 0.5245(7) 0.6823(6) 0.4275(3) 0.136(4) Uani 1 d . . . N9 N 0.3788(6) 0.8267(5) 0.4215(2) 0.074(3) Uani 1 d . . . N10 N 0.2268(6) 0.8845(3) 0.3809(2) 0.066(2) Uani 1 d . . . N11 N -0.0049(7) 0.9324(4) 0.4058(3) 0.091(3) Uani 1 d . . . N12 N 0.0442(5) 0.8418(4) 0.3777(2) 0.068(3) Uani 1 d . . . C13 C 0.4010(11) 0.6311(7) 0.4476(4) 0.131(6) Uani 1 d . . . H13A H 0.3615 0.5974 0.4574 0.120 Uiso 1 d R . . C14 C 0.4927(14) 0.6224(9) 0.4392(5) 0.204(8) Uani 1 d . . . H14A H 0.5281 0.5826 0.4407 0.120 Uiso 1 d R . . C15 C 0.6172(9) 0.7035(10) 0.4150(5) 0.236(11) Uani 1 d . . . H15A H 0.6579 0.6664 0.4167 0.120 Uiso 1 d R . . H15B H 0.6131 0.7183 0.3888 0.120 Uiso 1 d R . . H15C H 0.6407 0.7382 0.4311 0.120 Uiso 1 d R . . C16 C 0.4487(8) 0.7261(7) 0.4283(4) 0.104(4) Uani 1 d . . . C17 C 0.4491(8) 0.7951(6) 0.4183(3) 0.091(4) Uani 1 d . . . H17A H 0.5034 0.8158 0.4086 0.120 Uiso 1 d R . . C18 C 0.3769(8) 0.8963(6) 0.4127(3) 0.093(4) Uani 1 d . . . H18A H 0.4389 0.9118 0.4095 0.120 Uiso 1 d R . . H18B H 0.3504 0.9197 0.4337 0.120 Uiso 1 d R . . C19 C 0.3206(7) 0.9110(5) 0.3777(3) 0.080(4) Uani 1 d . . . H19A H 0.3174 0.9573 0.3730 0.120 Uiso 1 d R . . H19B H 0.3499 0.8906 0.3562 0.120 Uiso 1 d R . . C20 C 0.1623(8) 0.9241(5) 0.3903(3) 0.072(3) Uani 1 d . . . H20A H 0.1767 0.9689 0.3965 0.120 Uiso 1 d R . . C21 C 0.0681(8) 0.9002(5) 0.3915(3) 0.077(3) Uani 1 d . . . C22 C 0.0018(10) 0.9977(6) 0.4264(4) 0.135(6) Uani 1 d . . . H22A H -0.0586 1.0115 0.4340 0.120 Uiso 1 d R . . H22B H 0.0408 0.9928 0.4488 0.120 Uiso 1 d R . . H22C H 0.0277 1.0299 0.4095 0.120 Uiso 1 d R . . C23 C -0.0793(8) 0.8946(7) 0.3997(4) 0.104(5) Uani 1 d . . . H23A H -0.1415 0.9052 0.4065 0.120 Uiso 1 d R . . C24 C -0.0475(9) 0.8381(6) 0.3836(4) 0.096(4) Uani 1 d . . . H24A H -0.0855 0.8012 0.3768 0.120 Uiso 1 d R . . N13 N 0.4264(6) 0.7397(4) 0.2174(2) 0.062(2) Uani 1 d . . . N14 N 0.5744(5) 0.7488(4) 0.2290(2) 0.065(2) Uani 1 d . . . N15 N 0.4011(6) 0.8754(4) 0.2262(2) 0.067(3) Uani 1 d . . . N16 N 0.2591(5) 0.9196(3) 0.2710(2) 0.061(2) Uani 1 d . . . N17 N 0.0119(7) 0.9114(7) 0.2621(4) 0.142(5) Uani 1 d . . . N18 N 0.1115(6) 0.8346(5) 0.2803(3) 0.097(3) Uani 1 d . . . C25 C 0.4648(8) 0.6787(5) 0.2180(3) 0.073(3) Uani 1 d . . . H25A H 0.4314 0.6388 0.2132 0.120 Uiso 1 d R . . C26 C 0.5556(8) 0.6830(5) 0.2258(3) 0.075(3) Uani 1 d . . . H26A H 0.5991 0.6476 0.2280 0.120 Uiso 1 d R . . C27 C 0.6657(7) 0.7763(6) 0.2376(3) 0.088(4) Uani 1 d . . . H27A H 0.6607 0.8232 0.2391 0.120 Uiso 1 d R . . H27B H 0.6889 0.7595 0.2617 0.120 Uiso 1 d R . . H27C H 0.7073 0.7647 0.2174 0.120 Uiso 1 d R . . C28 C 0.4924(6) 0.7812(5) 0.2246(3) 0.055(3) Uani 1 d . . . C29 C 0.4823(7) 0.8527(5) 0.2274(3) 0.062(3) Uani 1 d . . . H29A H 0.5350 0.8811 0.2294 0.120 Uiso 1 d R . . C30 C 0.3905(7) 0.9461(4) 0.2297(3) 0.066(3) Uani 1 d . . . H30A H 0.3579 0.9620 0.2073 0.120 Uiso 1 d R . . H30B H 0.4501 0.9667 0.2307 0.120 Uiso 1 d R . . C31 C 0.3365(7) 0.9625(4) 0.2656(3) 0.070(3) Uani 1 d . . . H31A H 0.3771 0.9603 0.2877 0.120 Uiso 1 d R . . H31B H 0.3140 1.0067 0.2635 0.120 Uiso 1 d R . . C32 C 0.1788(8) 0.9421(5) 0.2645(3) 0.074(3) Uani 1 d . . . H32A H 0.1696 0.9870 0.2570 0.120 Uiso 1 d R . . C33 C 0.0997(7) 0.8952(7) 0.2691(3) 0.087(4) Uani 1 d . . . C34 C -0.0244(10) 0.9774(8) 0.2477(6) 0.245(10) Uani 1 d . . . H34A H 0.0262 1.0077 0.2461 0.120 Uiso 1 d R . . H34B H -0.0528 0.9724 0.2226 0.120 Uiso 1 d R . . H34C H -0.0690 0.9940 0.2653 0.120 Uiso 1 d R . . C35 C -0.0351(10) 0.8514(12) 0.2698(4) 0.208(10) Uani 1 d . . . H35A H -0.1008 0.8460 0.2677 0.120 Uiso 1 d R . . C36 C 0.0266(9) 0.8067(10) 0.2788(4) 0.148(7) Uani 1 d . . . H36A H 0.0128 0.7614 0.2837 0.120 Uiso 1 d R . . N19 N 0.4031(6) 0.7327(4) 0.0287(2) 0.078(3) Uani 1 d . . . N20 N 0.5547(7) 0.7325(5) 0.0252(3) 0.092(3) Uani 1 d . . . N21 N 0.4131(5) 0.8591(4) 0.0609(3) 0.072(3) Uani 1 d . . . N22 N 0.3219(6) 0.8898(3) 0.1287(2) 0.065(2) Uani 1 d . . . N23 N 0.0819(6) 0.9025(4) 0.1504(2) 0.077(3) Uani 1 d . . . N24 N 0.1734(6) 0.8266(4) 0.1724(2) 0.070(3) Uani 1 d . . . C37 C 0.4323(10) 0.6711(6) 0.0190(3) 0.102(5) Uani 1 d . . . H37A H 0.3931 0.6336 0.0151 0.120 Uiso 1 d R . . C38 C 0.5233(10) 0.6700(7) 0.0171(3) 0.112(5) Uani 1 d . . . H38A H 0.5616 0.6333 0.0106 0.120 Uiso 1 d R . . C39 C 0.6486(9) 0.7522(9) 0.0260(4) 0.163(7) Uani 1 d . . . H39A H 0.6531 0.7979 0.0323 0.120 Uiso 1 d R . . H39B H 0.6811 0.7268 0.0452 0.120 Uiso 1 d R . . H39C H 0.6754 0.7447 0.0013 0.120 Uiso 1 d R . . C40 C 0.4790(7) 0.7691(6) 0.0325(3) 0.077(3) Uani 1 d . . . C41 C 0.4819(7) 0.8379(5) 0.0441(3) 0.068(3) Uani 1 d . . . H41A H 0.5342 0.8652 0.0389 0.120 Uiso 1 d R . . C42 C 0.4133(8) 0.9291(5) 0.0739(3) 0.086(4) Uani 1 d . . . H42A H 0.3646 0.9525 0.0608 0.120 Uiso 1 d R . . H42B H 0.4710 0.9492 0.0675 0.120 Uiso 1 d R . . C43 C 0.3985(8) 0.9315(5) 0.1160(3) 0.079(4) Uani 1 d . . . H43A H 0.4546 0.9182 0.1289 0.120 Uiso 1 d R . . H43B H 0.3859 0.9759 0.1233 0.120 Uiso 1 d R . . C44 C 0.2455(7) 0.9176(4) 0.1387(3) 0.067(3) Uani 1 d . . . H44A H 0.2400 0.9643 0.1358 0.120 Uiso 1 d R . . C45 C 0.1680(6) 0.8808(4) 0.1535(3) 0.058(3) Uani 1 d . . . C46 C 0.0470(9) 0.9632(6) 0.1309(4) 0.117(5) Uani 1 d . . . H46A H 0.0999 0.9866 0.1218 0.120 Uiso 1 d R . . H46B H 0.0079 0.9514 0.1093 0.120 Uiso 1 d R . . H46C H 0.0133 0.9906 0.1482 0.120 Uiso 1 d R . . C47 C 0.0275(8) 0.8563(6) 0.1672(3) 0.092(4) Uani 1 d . . . H47A H -0.0386 0.8572 0.1686 0.120 Uiso 1 d R . . C48 C 0.0853(7) 0.8095(6) 0.1814(3) 0.082(4) Uani 1 d . . . H48A H 0.0677 0.7713 0.1957 0.120 Uiso 1 d R . . N25 N 0.5135(6) 0.7460(4) 0.1279(2) 0.066(2) Uani 1 d . . . N26 N 0.5970(7) 0.6563(4) 0.1248(3) 0.087(3) Uani 1 d . . . N27 N 0.3499(6) 0.6741(3) 0.1229(3) 0.084(3) Uani 1 d . . . N28 N 0.1730(6) 0.7085(4) 0.0876(3) 0.102(4) Uani 1 d . . . N29 N -0.0121(6) 0.8184(5) 0.0636(3) 0.096(3) Uani 1 d . . . N30 N 0.1341(6) 0.8219(4) 0.0466(3) 0.082(3) Uani 1 d . . . C49 C 0.6037(8) 0.7614(5) 0.1304(3) 0.085(4) Uani 1 d . . . H49A H 0.6270 0.8053 0.1334 0.120 Uiso 1 d R . . C50 C 0.6569(9) 0.7065(6) 0.1291(4) 0.099(4) Uani 1 d . . . H50A H 0.7230 0.7037 0.1305 0.120 Uiso 1 d R . . C51 C 0.6244(10) 0.5866(5) 0.1226(5) 0.148(6) Uani 1 d . . . H51A H 0.6904 0.5826 0.1238 0.120 Uiso 1 d R . . H51B H 0.5980 0.5630 0.1436 0.120 Uiso 1 d R . . H51C H 0.6016 0.5689 0.0987 0.120 Uiso 1 d R . . C52 C 0.5103(8) 0.6811(5) 0.1241(3) 0.071(3) Uani 1 d . . . C53 C 0.4267(8) 0.6447(5) 0.1225(3) 0.081(4) Uani 1 d . . . H53A H 0.4281 0.5977 0.1209 0.120 Uiso 1 d R . . C54 C 0.2684(7) 0.6389(7) 0.1277(4) 0.176(8) Uani 1 d DU . . H54A H 0.2531 0.6327 0.1543 0.120 Uiso 1 d R . . H54B H 0.2850 0.5964 0.1180 0.120 Uiso 1 d R . . C55 C 0.1894(8) 0.6447(7) 0.1010(4) 0.181(8) Uani 1 d DU . . H55A H 0.1790 0.6105 0.0824 0.120 Uiso 1 d R . . H55B H 0.1424 0.6394 0.1199 0.120 Uiso 1 d R . . C56 C 0.0913(7) 0.7288(6) 0.0861(3) 0.084(4) Uani 1 d . . . H56A H 0.0429 0.7054 0.0988 0.120 Uiso 1 d R . . C57 C 0.0726(7) 0.7891(5) 0.0657(3) 0.077(4) Uani 1 d . . . C58 C -0.0969(8) 0.7964(7) 0.0824(4) 0.121(5) Uani 1 d . . . H58A H -0.1470 0.8256 0.0762 0.120 Uiso 1 d R . . H58B H -0.1123 0.7529 0.0739 0.120 Uiso 1 d R . . H58C H -0.0863 0.7963 0.1098 0.120 Uiso 1 d R . . C59 C 0.0012(9) 0.8722(6) 0.0408(5) 0.122(5) Uani 1 d . . . H59A H -0.0458 0.9034 0.0338 0.120 Uiso 1 d R . . C60 C 0.0886(9) 0.8751(6) 0.0302(4) 0.111(5) Uani 1 d . . . H60A H 0.1159 0.9075 0.0139 0.120 Uiso 1 d R . . N31 N 0.2048(10) 0.6967(7) 0.2423(4) 0.145(5) Uani 1 d U . . C61 C 0.1950(12) 0.6466(8) 0.2374(5) 0.133(6) Uani 1 d U . . C62 C 0.2118(16) 0.5749(9) 0.2335(6) 0.235(12) Uani 1 d U . . H62A H 0.1535 0.5526 0.2346 0.120 Uiso 1 d R . . H62B H 0.2375 0.5692 0.2084 0.120 Uiso 1 d R . . H62C H 0.2534 0.5568 0.2526 0.120 Uiso 1 d R . . S1 S 0.24955(18) 0.09889(12) 0.18190(8) 0.0659(8) Uani 1 d . . . O1 O 0.3046(5) 0.0849(4) 0.1497(2) 0.098(3) Uani 1 d . . . O2 O 0.1873(5) 0.0479(4) 0.1909(2) 0.098(3) Uani 1 d . . . O3 O 0.2969(6) 0.1261(4) 0.2143(2) 0.110(3) Uani 1 d . . . C63 C 0.1770(9) 0.1648(7) 0.1646(4) 0.098(4) Uani 1 d . . . F1 F 0.2283(7) 0.2166(4) 0.1554(3) 0.186(5) Uani 1 d . . . F2 F 0.1293(6) 0.1507(6) 0.1364(3) 0.173(4) Uani 1 d . . . F3 F 0.1207(6) 0.1844(4) 0.1916(3) 0.170(4) Uani 1 d . . . S2 S 0.2584(2) 0.43531(14) 0.32937(9) 0.0823(10) Uani 1 d . . . O4 O 0.3557(6) 0.4263(5) 0.3210(3) 0.123(3) Uani 1 d . . . O5 O 0.2068(6) 0.3770(4) 0.3252(3) 0.132(4) Uani 1 d . . . O6 O 0.2189(7) 0.4929(4) 0.3139(3) 0.134(4) Uani 1 d . . . C64 C 0.2630(8) 0.4489(5) 0.3788(4) 0.083(4) Uani 1 d . . . F4 F 0.3016(6) 0.4029(4) 0.4000(2) 0.140(3) Uani 1 d . . . F5 F 0.3070(6) 0.5049(4) 0.3890(2) 0.136(3) Uani 1 d . . . F6 F 0.1777(5) 0.4576(4) 0.3940(3) 0.137(3) Uani 1 d . . . S3 S 0.5877(2) 0.95546(16) 0.32531(10) 0.0963(11) Uani 1 d D . . O7 O 0.5333(7) 0.9065(3) 0.3082(3) 0.215(4) Uani 1 d D . . O8 O 0.5589(8) 0.9733(5) 0.36350(17) 0.215(4) Uani 1 d D . . O9 O 0.6004(8) 1.0130(3) 0.3020(2) 0.215(4) Uani 1 d D . . C65 C 0.6950(6) 0.9258(4) 0.3313(2) 0.213(19) Uani 1 d D . . F7 F 0.7605(6) 0.9642(5) 0.3470(3) 0.232(4) Uani 1 d D . . F8 F 0.6942(7) 0.8737(4) 0.3546(3) 0.232(4) Uani 1 d D . . F9 F 0.7324(7) 0.9092(6) 0.2978(2) 0.232(4) Uani 1 d D . . S4 S 0.2493(3) 1.05469(19) 0.00022(13) 0.1352(16) Uani 1 d D . . O10 O 0.2179(6) 1.1137(3) -0.0175(3) 0.188(3) Uani 1 d D . . O11 O 0.3452(4) 1.0556(4) 0.0102(3) 0.188(3) Uani 1 d D . . O12 O 0.2198(6) 0.9955(3) -0.0178(3) 0.188(3) Uani 1 d D . . C66 C 0.1930(5) 1.0600(3) 0.04034(19) 0.069(3) Uani 1 d D . . F10 F 0.0998(5) 1.0517(5) 0.0360(3) 0.217(3) Uani 1 d D . . F11 F 0.2132(7) 1.0146(4) 0.0670(3) 0.217(3) Uani 1 d D . . F12 F 0.1976(8) 1.1161(4) 0.0603(3) 0.217(3) Uani 1 d D . . S5 S 0.2590(2) 1.02337(19) 0.50043(11) 0.1212(14) Uani 1 d D . . O13 O 0.2694(7) 0.9528(3) 0.4973(3) 0.200(3) Uani 1 d D . . O14 O 0.2991(6) 1.0585(4) 0.4704(3) 0.200(3) Uani 1 d D . . O15 O 0.1704(5) 1.0421(5) 0.5121(3) 0.200(3) Uani 1 d D . . C67 C 0.3292(6) 1.0374(4) 0.5398(3) 0.261(13) Uani 1 d D . . F13 F 0.3372(9) 1.0997(4) 0.5511(3) 0.251(4) Uani 1 d D . . F14 F 0.4152(6) 1.0197(5) 0.5321(3) 0.251(4) Uani 1 d D . . F15 F 0.2997(8) 1.0049(5) 0.5701(3) 0.251(4) Uani 1 d D . . S6 S 0.0738(3) 1.10287(19) 0.33838(11) 0.1195(14) Uani 1 d D . . O16 O 0.0960(7) 1.0380(3) 0.3295(3) 0.245(5) Uani 1 d D . . O17 O 0.1165(6) 1.1309(5) 0.3712(2) 0.245(5) Uani 1 d D . . O18 O -0.0214(5) 1.1202(6) 0.3335(3) 0.245(5) Uani 1 d D . . C68 C 0.1208(6) 1.1457(4) 0.3005(3) 0.238(17) Uani 1 d D . . F16 F 0.0848(8) 1.1283(6) 0.2665(3) 0.267(4) Uani 1 d D . . F17 F 0.1134(9) 1.2101(4) 0.3052(4) 0.267(4) Uani 1 d D . . F18 F 0.2118(6) 1.1389(6) 0.2957(4) 0.267(4) Uani 1 d D . . O1W O 0.1733(12) 1.1523(7) 0.4411(5) 0.282(9) Uani 1 d U . . H1WA H 0.2110 1.1230 0.4488 0.120 Uiso 1 d R . . H1WB H 0.1564 1.1434 0.4181 0.120 Uiso 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0829(6) 0.0488(4) 0.0942(6) -0.0166(4) 0.0139(5) 0.0049(4) Ag2 0.0822(6) 0.0429(4) 0.0840(5) -0.0002(4) 0.0048(4) 0.0133(4) Ag3 0.0702(5) 0.0887(6) 0.0739(5) 0.0101(5) -0.0134(4) 0.0169(5) Ag4 0.0649(6) 0.1098(7) 0.0940(6) 0.0076(6) -0.0069(5) 0.0000(5) Ag5 0.1288(8) 0.0666(5) 0.0788(6) 0.0125(5) -0.0085(6) 0.0169(5) Ag6 0.0596(5) 0.1227(8) 0.0979(7) 0.0054(6) 0.0030(5) 0.0005(5) N1 0.075(6) 0.051(4) 0.058(5) 0.003(4) 0.004(4) -0.006(4) N2 0.061(5) 0.057(5) 0.081(6) -0.005(4) 0.006(4) 0.005(4) N3 0.044(5) 0.053(4) 0.087(6) -0.019(4) 0.013(4) 0.001(4) N4 0.058(5) 0.066(5) 0.089(6) -0.001(5) 0.029(5) -0.004(4) N5 0.077(6) 0.067(5) 0.084(6) -0.009(5) 0.013(5) 0.003(5) N6 0.065(5) 0.073(5) 0.068(5) 0.008(4) 0.012(4) -0.002(5) C1 0.068(7) 0.070(6) 0.070(7) 0.004(5) 0.014(6) -0.023(6) C2 0.054(6) 0.087(8) 0.079(7) 0.011(6) 0.013(6) -0.012(6) C3 0.076(8) 0.085(8) 0.188(14) 0.000(9) 0.018(9) 0.027(7) C4 0.044(5) 0.055(5) 0.064(6) -0.012(5) 0.007(5) 0.015(5) C5 0.052(6) 0.051(5) 0.067(6) -0.003(5) -0.009(5) 0.001(5) C6 0.042(6) 0.063(6) 0.115(9) -0.013(6) 0.011(6) -0.004(5) C7 0.069(7) 0.067(7) 0.125(10) -0.015(7) 0.030(7) -0.020(6) C8 0.074(7) 0.052(6) 0.090(7) 0.002(5) 0.031(6) -0.015(5) C9 0.058(6) 0.066(6) 0.077(7) 0.000(5) 0.032(5) -0.010(5) C10 0.055(7) 0.109(9) 0.146(11) -0.027(8) 0.027(7) -0.003(7) C11 0.075(8) 0.088(8) 0.112(9) -0.011(7) 0.010(7) 0.004(7) C12 0.106(9) 0.061(6) 0.082(8) -0.005(6) 0.001(7) -0.020(7) N7 0.080(6) 0.095(6) 0.109(7) -0.030(5) -0.054(5) 0.040(5) N8 0.091(7) 0.196(10) 0.120(8) -0.091(8) -0.031(6) 0.067(8) N9 0.053(5) 0.104(7) 0.065(5) -0.013(5) 0.015(4) -0.004(5) N10 0.066(5) 0.046(4) 0.087(6) 0.004(4) 0.013(5) 0.000(4) N11 0.101(7) 0.071(5) 0.103(7) 0.014(5) 0.030(6) 0.046(5) N12 0.043(5) 0.083(6) 0.078(6) -0.011(5) -0.007(4) 0.013(4) C13 0.165(12) 0.113(10) 0.113(10) -0.007(8) -0.070(10) 0.050(10) C14 0.232(17) 0.162(14) 0.214(16) -0.104(12) -0.146(14) 0.101(14) C15 0.069(9) 0.38(3) 0.26(2) -0.103(19) -0.066(11) 0.137(14) C16 0.058(7) 0.145(11) 0.106(9) -0.063(8) -0.029(7) 0.026(8) C17 0.050(7) 0.132(10) 0.092(8) -0.037(8) 0.029(6) 0.004(7) C18 0.081(8) 0.097(8) 0.101(9) -0.040(7) 0.026(7) -0.038(7) C19 0.087(8) 0.065(6) 0.088(8) -0.013(6) 0.009(7) -0.026(6) C20 0.093(8) 0.049(6) 0.073(7) -0.003(5) 0.020(6) -0.004(6) C21 0.092(8) 0.054(6) 0.085(8) 0.009(6) 0.015(7) 0.021(6) C22 0.173(13) 0.083(8) 0.152(13) 0.020(8) 0.065(11) 0.062(9) C23 0.052(7) 0.131(11) 0.129(11) -0.006(9) -0.002(7) 0.017(8) C24 0.081(9) 0.099(9) 0.108(10) -0.024(8) -0.001(8) 0.003(7) N13 0.080(6) 0.052(4) 0.054(5) 0.007(4) -0.018(4) 0.007(4) N14 0.061(5) 0.070(5) 0.066(5) 0.008(4) 0.002(4) 0.005(5) N15 0.063(5) 0.048(4) 0.091(6) 0.000(4) -0.003(5) 0.005(4) N16 0.054(5) 0.042(4) 0.087(6) -0.005(4) -0.020(4) 0.008(4) N17 0.055(7) 0.223(13) 0.148(10) -0.079(9) -0.026(7) 0.023(8) N18 0.067(6) 0.139(9) 0.084(7) 0.016(6) 0.001(5) -0.028(6) C25 0.102(8) 0.052(6) 0.064(6) 0.006(5) -0.005(6) 0.023(6) C26 0.085(8) 0.063(6) 0.077(7) -0.003(6) -0.006(6) 0.010(6) C27 0.060(7) 0.099(8) 0.106(9) 0.006(7) -0.003(7) 0.009(7) C28 0.049(6) 0.059(5) 0.057(6) 0.001(5) 0.001(5) 0.001(5) C29 0.068(7) 0.058(6) 0.060(6) -0.004(5) 0.003(5) -0.007(5) C30 0.070(7) 0.044(5) 0.083(7) 0.016(5) -0.009(6) 0.007(5) C31 0.089(8) 0.047(5) 0.074(7) 0.001(5) -0.008(6) -0.012(6) C32 0.084(8) 0.064(6) 0.073(7) -0.003(5) -0.015(6) 0.017(6) C33 0.047(7) 0.148(11) 0.064(7) -0.031(7) -0.015(5) 0.009(7) C34 0.138(12) 0.204(15) 0.39(3) -0.168(16) -0.153(14) 0.106(11) C35 0.058(9) 0.47(3) 0.099(10) -0.134(14) 0.022(8) -0.072(14) C36 0.071(9) 0.280(19) 0.092(10) 0.004(11) 0.003(8) -0.095(11) N19 0.090(6) 0.074(6) 0.069(6) 0.009(5) 0.013(5) 0.014(5) N20 0.087(7) 0.108(7) 0.083(6) 0.007(6) 0.028(5) 0.030(6) N21 0.048(5) 0.058(5) 0.109(7) 0.023(5) 0.007(5) 0.001(4) N22 0.067(5) 0.037(4) 0.092(6) -0.001(4) -0.012(5) 0.003(4) N23 0.054(5) 0.088(6) 0.088(6) -0.027(5) -0.026(5) 0.016(5) N24 0.058(5) 0.081(6) 0.071(5) -0.011(5) -0.012(4) 0.012(5) C37 0.160(12) 0.068(7) 0.080(8) -0.017(6) 0.027(8) 0.011(8) C38 0.128(10) 0.123(10) 0.084(9) -0.010(8) 0.038(8) 0.058(9) C39 0.082(9) 0.28(2) 0.127(12) 0.026(13) 0.047(9) 0.081(11) C40 0.055(7) 0.094(8) 0.082(7) 0.016(6) 0.013(6) 0.020(6) C41 0.042(6) 0.075(7) 0.088(7) 0.019(6) 0.016(5) -0.001(5) C42 0.094(8) 0.052(6) 0.114(9) 0.008(6) 0.020(7) 0.002(6) C43 0.083(8) 0.063(6) 0.091(8) -0.007(6) 0.007(7) -0.013(6) C44 0.080(7) 0.042(5) 0.077(7) -0.012(5) -0.034(6) 0.024(5) C45 0.046(6) 0.053(5) 0.075(7) -0.010(5) -0.006(5) 0.006(5) C46 0.094(9) 0.095(9) 0.162(13) -0.018(9) -0.046(9) 0.029(8) C47 0.048(7) 0.118(10) 0.111(9) -0.026(8) 0.010(7) -0.010(7) C48 0.051(7) 0.102(8) 0.095(8) -0.014(7) 0.004(6) -0.002(7) N25 0.072(6) 0.055(5) 0.070(5) 0.010(4) 0.004(5) 0.012(4) N26 0.105(7) 0.060(5) 0.096(7) 0.017(5) 0.014(6) 0.044(5) N27 0.097(6) 0.035(4) 0.119(7) 0.022(4) -0.045(6) -0.026(4) N28 0.048(6) 0.088(6) 0.170(9) 0.061(6) -0.008(6) -0.003(5) N29 0.065(6) 0.086(6) 0.136(8) -0.037(6) -0.036(6) 0.013(5) N30 0.082(6) 0.062(5) 0.102(7) -0.010(5) -0.023(5) 0.004(5) C49 0.087(8) 0.067(7) 0.101(9) 0.013(6) 0.011(7) -0.004(6) C50 0.088(9) 0.085(8) 0.124(10) 0.017(8) 0.020(8) 0.003(7) C51 0.162(13) 0.074(8) 0.209(17) 0.010(9) 0.051(12) 0.067(8) C52 0.092(8) 0.057(6) 0.063(6) 0.007(5) -0.008(6) 0.031(6) C53 0.092(8) 0.048(6) 0.101(8) 0.009(6) -0.054(7) 0.014(6) C54 0.187(16) 0.106(10) 0.235(17) 0.079(11) -0.039(14) 0.000(12) C55 0.131(13) 0.126(12) 0.29(2) 0.094(13) 0.047(14) -0.004(11) C56 0.034(6) 0.104(9) 0.112(9) 0.000(7) -0.005(6) 0.000(6) C57 0.063(7) 0.049(6) 0.119(9) -0.020(6) -0.034(6) 0.011(5) C58 0.056(8) 0.140(12) 0.167(13) -0.022(10) -0.024(8) 0.023(8) C59 0.090(9) 0.068(7) 0.205(14) -0.020(9) -0.075(9) 0.010(7) C60 0.109(10) 0.062(7) 0.161(12) 0.011(8) -0.051(9) 0.010(7) N31 0.176(11) 0.131(10) 0.129(10) 0.021(8) 0.014(9) 0.013(10) C61 0.176(13) 0.103(10) 0.121(11) 0.004(9) -0.006(10) -0.047(11) C62 0.32(3) 0.164(16) 0.22(2) 0.017(16) 0.10(2) -0.127(19) S1 0.0576(16) 0.0598(15) 0.0799(18) -0.0066(14) -0.0046(14) 0.0030(13) O1 0.093(5) 0.097(5) 0.106(6) -0.010(5) 0.019(5) 0.036(5) O2 0.086(5) 0.076(5) 0.133(7) 0.014(5) -0.005(5) -0.026(4) O3 0.107(6) 0.108(6) 0.113(6) -0.025(5) -0.038(5) 0.004(5) C63 0.079(8) 0.116(10) 0.100(9) 0.020(8) 0.002(7) 0.029(8) F1 0.164(8) 0.102(5) 0.294(12) 0.083(7) 0.029(8) 0.025(6) F2 0.134(7) 0.251(11) 0.133(7) 0.027(7) -0.046(6) 0.066(7) F3 0.155(6) 0.180(7) 0.175(8) -0.006(6) 0.044(6) 0.112(6) S2 0.082(2) 0.0656(17) 0.099(2) -0.0081(16) -0.0010(18) 0.0025(16) O4 0.077(6) 0.135(7) 0.157(8) -0.008(6) 0.033(6) -0.014(5) O5 0.107(7) 0.083(5) 0.206(10) -0.056(6) 0.003(7) -0.033(5) O6 0.192(9) 0.089(6) 0.120(7) -0.005(5) -0.057(7) 0.041(6) C64 0.073(7) 0.056(6) 0.121(10) 0.003(6) 0.015(7) 0.009(6) F4 0.167(7) 0.137(6) 0.117(6) 0.044(5) 0.007(5) 0.065(6) F5 0.164(7) 0.125(6) 0.119(6) -0.022(5) 0.000(6) -0.046(6) F6 0.100(5) 0.134(6) 0.177(8) -0.017(6) 0.054(5) 0.017(5) S3 0.076(2) 0.100(2) 0.112(3) -0.018(2) -0.0103(19) -0.0233(18) O7 0.168(6) 0.159(6) 0.318(11) 0.009(7) -0.050(7) -0.032(5) O8 0.168(6) 0.159(6) 0.318(11) 0.009(7) -0.050(7) -0.032(5) O9 0.168(6) 0.159(6) 0.318(11) 0.009(7) -0.050(7) -0.032(5) C65 0.22(3) 0.32(5) 0.19(3) 0.05(3) -0.06(2) -0.16(3) F7 0.148(5) 0.233(7) 0.315(10) -0.011(7) -0.033(6) 0.016(5) F8 0.148(5) 0.233(7) 0.315(10) -0.011(7) -0.033(6) 0.016(5) F9 0.148(5) 0.233(7) 0.315(10) -0.011(7) -0.033(6) 0.016(5) S4 0.104(3) 0.130(3) 0.170(4) 0.036(3) -0.035(3) 0.001(3) O10 0.170(6) 0.176(6) 0.217(8) 0.029(6) 0.024(6) -0.014(5) O11 0.170(6) 0.176(6) 0.217(8) 0.029(6) 0.024(6) -0.014(5) O12 0.170(6) 0.176(6) 0.217(8) 0.029(6) 0.024(6) -0.014(5) C66 0.093(7) 0.054(5) 0.059(6) -0.012(5) -0.035(5) 0.050(5) F10 0.242(7) 0.244(7) 0.166(6) 0.025(5) 0.000(5) 0.084(6) F11 0.242(7) 0.244(7) 0.166(6) 0.025(5) 0.000(5) 0.084(6) F12 0.242(7) 0.244(7) 0.166(6) 0.025(5) 0.000(5) 0.084(6) S5 0.085(2) 0.153(3) 0.127(3) -0.033(3) 0.034(2) -0.030(2) O13 0.169(7) 0.224(8) 0.207(8) -0.023(6) 0.018(6) -0.021(6) O14 0.169(7) 0.224(8) 0.207(8) -0.023(6) 0.018(6) -0.021(6) O15 0.169(7) 0.224(8) 0.207(8) -0.023(6) 0.018(6) -0.021(6) C67 0.32(2) 0.22(3) 0.24(2) -0.18(2) 0.167(19) -0.15(2) F13 0.313(9) 0.238(7) 0.199(7) 0.027(6) -0.044(6) -0.118(7) F14 0.313(9) 0.238(7) 0.199(7) 0.027(6) -0.044(6) -0.118(7) F15 0.313(9) 0.238(7) 0.199(7) 0.027(6) -0.044(6) -0.118(7) S6 0.118(3) 0.135(3) 0.106(3) -0.011(2) 0.010(2) -0.024(3) O16 0.272(10) 0.313(12) 0.151(7) -0.009(7) 0.022(7) -0.047(9) O17 0.272(10) 0.313(12) 0.151(7) -0.009(7) 0.022(7) -0.047(9) O18 0.272(10) 0.313(12) 0.151(7) -0.009(7) 0.022(7) -0.047(9) C68 0.31(5) 0.21(2) 0.194(19) -0.113(16) 0.12(3) -0.18(3) F16 0.255(8) 0.247(8) 0.301(9) 0.062(7) 0.087(8) -0.020(7) F17 0.255(8) 0.247(8) 0.301(9) 0.062(7) 0.087(8) -0.020(7) F18 0.255(8) 0.247(8) 0.301(9) 0.062(7) 0.087(8) -0.020(7) O1W 0.324(19) 0.226(15) 0.292(18) -0.012(14) -0.058(15) 0.058(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N3 2.197(7) . yes Ag1 N10 2.288(7) . yes Ag1 N12 2.365(8) . yes Ag1 Ag5 2.9309(15) . yes Ag1 Ag6 3.0459(16) . yes Ag2 N22 2.198(7) . yes Ag2 N27 2.253(7) . yes Ag2 N25 2.454(8) . yes Ag2 Ag3 2.9214(14) . yes Ag2 Ag4 3.0392(15) . yes Ag3 N24 2.177(8) . yes Ag3 N13 2.211(8) . yes Ag3 N15 2.525(8) . yes Ag3 N31 2.600(14) . yes Ag3 Ag5 3.1568(15) . yes Ag4 N19 2.175(9) . yes Ag4 N30 2.193(9) . yes Ag4 N28 2.558(9) . yes Ag4 Ag6 3.3428(17) 4_575 yes Ag5 N1 2.156(8) . yes Ag5 N18 2.229(10) . yes Ag5 N16 2.366(7) . yes Ag6 N6 2.172(8) . yes Ag6 N7 2.246(9) . yes Ag6 N9 2.469(8) . yes Ag6 Ag4 3.3427(17) 4_576 yes N1 C4 1.333(11) . ? N1 C1 1.379(12) . ? N2 C4 1.336(11) . ? N2 C2 1.384(12) . ? N2 C3 1.442(13) . ? N3 C5 1.242(11) . ? N3 C6 1.464(12) . ? N4 C8 1.240(12) . ? N4 C7 1.504(13) . ? N5 C9 1.347(12) . ? N5 C11 1.345(14) . ? N5 C10 1.460(13) . ? N6 C9 1.343(12) . ? N6 C12 1.368(13) . ? C1 C2 1.321(14) . ? C4 C5 1.492(12) . ? C6 C7 1.461(15) . ? C8 C9 1.460(13) . ? C11 C12 1.342(16) . ? N7 C16 1.330(16) . ? N7 C13 1.346(16) . ? N8 C14 1.37(2) . ? N8 C16 1.416(15) . ? N8 C15 1.481(19) . ? N9 C17 1.212(13) . ? N9 C18 1.450(14) . ? N10 C20 1.281(12) . ? N10 C19 1.468(12) . ? N11 C23 1.338(15) . ? N11 C21 1.347(13) . ? N11 C22 1.511(15) . ? N12 C21 1.327(13) . ? N12 C24 1.349(14) . ? C13 C14 1.38(2) . ? C16 C17 1.447(18) . ? C18 C19 1.480(15) . ? C20 C21 1.449(15) . ? C23 C24 1.364(17) . ? N13 C28 1.298(11) . ? N13 C25 1.361(11) . ? N14 C28 1.366(12) . ? N14 C26 1.372(12) . ? N14 C27 1.462(13) . ? N15 C29 1.265(12) . ? N15 C30 1.456(11) . ? N16 C32 1.268(12) . ? N16 C31 1.436(12) . ? N17 C33 1.331(14) . ? N17 C35 1.43(2) . ? N17 C34 1.53(2) . ? N18 C33 1.306(16) . ? N18 C36 1.354(15) . ? C25 C26 1.340(15) . ? C28 C29 1.467(13) . ? C30 C31 1.521(14) . ? C32 C33 1.501(16) . ? C35 C36 1.31(3) . ? N19 C40 1.331(13) . ? N19 C37 1.370(13) . ? N20 C40 1.353(13) . ? N20 C38 1.381(16) . ? N20 C39 1.418(16) . ? N21 C41 1.240(12) . ? N21 C42 1.496(12) . ? N22 C44 1.295(12) . ? N22 C43 1.472(12) . ? N23 C45 1.327(12) . ? N23 C47 1.365(14) . ? N23 C46 1.494(14) . ? N24 C45 1.286(12) . ? N24 C48 1.365(13) . ? C37 C38 1.321(18) . ? C40 C41 1.458(15) . ? C42 C43 1.481(15) . ? C44 C45 1.452(13) . ? C47 C48 1.355(16) . ? N25 C52 1.329(12) . ? N25 C49 1.346(14) . ? N26 C50 1.349(14) . ? N26 C52 1.354(13) . ? N26 C51 1.476(13) . ? N27 C53 1.265(13) . ? N27 C54 1.393(14) . ? N28 C56 1.254(13) . ? N28 C55 1.400(16) . ? N29 C57 1.365(13) . ? N29 C59 1.368(16) . ? N29 C58 1.471(15) . ? N30 C57 1.304(14) . ? N30 C60 1.385(14) . ? C49 C50 1.359(16) . ? C52 C53 1.420(15) . ? C54 C55 1.466(9) . ? C56 C57 1.442(15) . ? C59 C60 1.324(18) . ? N31 C61 1.045(18) . ? C61 C62 1.49(2) . ? S1 O1 1.414(8) . ? S1 O2 1.415(8) . ? S1 O3 1.421(8) . ? S1 C63 1.802(12) . ? C63 F2 1.223(14) . ? C63 F3 1.316(14) . ? C63 F1 1.334(15) . ? S2 O6 1.409(9) . ? S2 O5 1.410(8) . ? S2 O4 1.455(9) . ? S2 C64 1.739(13) . ? C64 F4 1.311(12) . ? C64 F5 1.351(12) . ? C64 F6 1.363(13) . ? S3 O7 1.397(6) . ? S3 O9 1.438(6) . ? S3 O8 1.443(6) . ? S3 C65 1.676(9) . ? C65 F9 1.335(8) . ? C65 F8 1.336(8) . ? C65 F7 1.339(8) . ? S4 O12 1.421(6) . ? S4 O10 1.423(6) . ? S4 O11 1.425(6) . ? S4 C66 1.629(8) . ? C66 F12 1.338(8) . ? C66 F11 1.339(8) . ? C66 F10 1.367(8) . ? S5 O14 1.398(7) . ? S5 O15 1.405(6) . ? S5 O13 1.450(6) . ? S5 C67 1.712(9) . ? C67 F15 1.322(8) . ? C67 F14 1.328(8) . ? C67 F13 1.334(8) . ? S6 O16 1.396(6) . ? S6 O17 1.408(7) . ? S6 O18 1.430(6) . ? S6 C68 1.729(9) . ? C68 F17 1.328(8) . ? C68 F16 1.330(8) . ? C68 F18 1.338(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ag1 N10 154.8(3) . . yes N3 Ag1 N12 131.4(3) . . yes N10 Ag1 N12 73.5(3) . . yes N3 Ag1 Ag5 83.4(2) . . yes N10 Ag1 Ag5 82.5(2) . . yes N12 Ag1 Ag5 111.2(2) . . yes N3 Ag1 Ag6 95.7(2) . . yes N10 Ag1 Ag6 80.3(2) . . yes N12 Ag1 Ag6 102.2(2) . . yes Ag5 Ag1 Ag6 135.93(5) . . yes N22 Ag2 N27 166.3(3) . . yes N22 Ag2 N25 120.3(3) . . yes N27 Ag2 N25 72.5(3) . . yes N22 Ag2 Ag3 81.5(2) . . yes N27 Ag2 Ag3 91.1(2) . . yes N25 Ag2 Ag3 104.68(19) . . yes N22 Ag2 Ag4 92.1(2) . . yes N27 Ag2 Ag4 86.1(2) . . yes N25 Ag2 Ag4 112.90(19) . . yes Ag3 Ag2 Ag4 139.42(4) . . yes N24 Ag3 N13 162.5(3) . . yes N24 Ag3 N15 111.5(3) . . yes N13 Ag3 N15 72.3(3) . . yes N24 Ag3 N31 97.9(4) . . yes N13 Ag3 N31 91.2(4) . . yes N15 Ag3 N31 130.7(4) . . yes N24 Ag3 Ag2 77.3(2) . . yes N13 Ag3 Ag2 85.3(2) . . yes N15 Ag3 Ag2 95.9(2) . . yes N31 Ag3 Ag2 129.6(3) . . yes N24 Ag3 Ag5 107.4(2) . . yes N13 Ag3 Ag5 90.08(19) . . yes N15 Ag3 Ag5 72.23(19) . . yes N31 Ag3 Ag5 61.3(3) . . yes Ag2 Ag3 Ag5 168.07(4) . . yes N19 Ag4 N30 170.3(3) . . yes N19 Ag4 N28 113.8(3) . . yes N30 Ag4 N28 70.8(3) . . yes N19 Ag4 Ag2 84.3(2) . . yes N30 Ag4 Ag2 105.3(2) . . yes N28 Ag4 Ag2 70.9(2) . . yes N19 Ag4 Ag6 74.7(2) . 4_575 yes N30 Ag4 Ag6 95.6(2) . 4_575 yes N28 Ag4 Ag6 115.4(2) . 4_575 yes Ag2 Ag4 Ag6 158.94(4) . 4_575 yes N1 Ag5 N18 151.0(3) . . yes N1 Ag5 N16 132.1(3) . . yes N18 Ag5 N16 74.3(3) . . yes N1 Ag5 Ag1 76.1(2) . . yes N18 Ag5 Ag1 80.0(2) . . yes N16 Ag5 Ag1 118.5(2) . . yes N1 Ag5 Ag3 104.2(2) . . yes N18 Ag5 Ag3 90.7(2) . . yes N16 Ag5 Ag3 80.6(2) . . yes Ag1 Ag5 Ag3 154.76(4) . . yes N6 Ag6 N7 159.1(3) . . yes N6 Ag6 N9 126.9(3) . . yes N7 Ag6 N9 72.6(3) . . yes N6 Ag6 Ag1 89.9(2) . . yes N7 Ag6 Ag1 102.4(2) . . yes N9 Ag6 Ag1 79.31(19) . . yes N6 Ag6 Ag4 77.2(2) . 4_576 yes N7 Ag6 Ag4 87.0(2) . 4_576 yes N9 Ag6 Ag4 117.45(19) . 4_576 yes Ag1 Ag6 Ag4 162.87(4) . 4_576 yes C4 N1 C1 104.6(8) . . ? C4 N1 Ag5 124.4(6) . . yes C1 N1 Ag5 122.9(6) . . yes C4 N2 C2 106.2(8) . . ? C4 N2 C3 128.3(9) . . ? C2 N2 C3 125.5(9) . . ? C5 N3 C6 116.6(8) . . ? C5 N3 Ag1 129.5(6) . . yes C6 N3 Ag1 113.5(6) . . yes C8 N4 C7 118.7(8) . . ? C9 N5 C11 108.5(9) . . ? C9 N5 C10 126.7(9) . . ? C11 N5 C10 124.8(9) . . ? C9 N6 C12 104.4(9) . . ? C9 N6 Ag6 118.4(7) . . yes C12 N6 Ag6 137.1(7) . . yes C2 C1 N1 110.4(9) . . ? C1 C2 N2 107.1(9) . . ? N1 C4 N2 111.6(8) . . ? N1 C4 C5 125.4(8) . . ? N2 C4 C5 122.8(8) . . ? N3 C5 C4 124.0(8) . . ? C7 C6 N3 114.8(9) . . ? C6 C7 N4 110.1(8) . . ? N4 C8 C9 119.5(9) . . ? N6 C9 N5 110.0(9) . . ? N6 C9 C8 123.8(9) . . ? N5 C9 C8 126.1(9) . . ? C12 C11 N5 106.0(10) . . ? C11 C12 N6 111.0(10) . . ? C16 N7 C13 108.1(11) . . ? C16 N7 Ag6 111.8(8) . . yes C13 N7 Ag6 139.5(10) . . yes C14 N8 C16 107.0(13) . . ? C14 N8 C15 131.1(14) . . ? C16 N8 C15 121.9(14) . . ? C17 N9 C18 120.9(10) . . ? C17 N9 Ag6 111.3(8) . . yes C18 N9 Ag6 127.5(7) . . yes C20 N10 C19 117.8(8) . . ? C20 N10 Ag1 115.1(7) . . yes C19 N10 Ag1 127.0(6) . . yes C23 N11 C21 107.2(10) . . ? C23 N11 C22 128.8(10) . . ? C21 N11 C22 123.9(10) . . ? C21 N12 C24 104.3(9) . . ? C21 N12 Ag1 108.8(7) . . yes C24 N12 Ag1 144.4(8) . . yes N7 C13 C14 110.3(15) . . ? N8 C14 C13 106.2(14) . . ? N7 C16 N8 108.3(12) . . ? N7 C16 C17 124.6(11) . . ? N8 C16 C17 127.0(12) . . ? N9 C17 C16 119.3(11) . . ? N9 C18 C19 112.3(9) . . ? N10 C19 C18 111.2(9) . . ? N10 C20 C21 119.1(9) . . ? N12 C21 N11 111.6(10) . . ? N12 C21 C20 122.1(9) . . ? N11 C21 C20 126.3(10) . . ? N11 C23 C24 105.9(11) . . ? N12 C24 C23 110.8(11) . . ? C28 N13 C25 107.0(8) . . ? C28 N13 Ag3 113.9(6) . . yes C25 N13 Ag3 138.9(7) . . yes C28 N14 C26 107.0(8) . . ? C28 N14 C27 128.3(8) . . ? C26 N14 C27 124.7(9) . . ? C29 N15 C30 117.3(8) . . ? C29 N15 Ag3 109.0(6) . . yes C30 N15 Ag3 132.3(6) . . yes C32 N16 C31 118.2(8) . . ? C32 N16 Ag5 113.1(7) . . yes C31 N16 Ag5 128.7(6) . . yes C33 N17 C35 102.2(13) . . ? C33 N17 C34 126.9(13) . . ? C35 N17 C34 130.8(12) . . ? C33 N18 C36 105.8(12) . . ? C33 N18 Ag5 113.2(8) . . yes C36 N18 Ag5 140.9(11) . . yes C26 C25 N13 110.1(9) . . ? C25 C26 N14 105.8(9) . . ? N13 C28 N14 110.1(8) . . ? N13 C28 C29 125.9(9) . . ? N14 C28 C29 124.0(9) . . ? N15 C29 C28 117.0(9) . . ? N15 C30 C31 110.0(8) . . ? N16 C31 C30 112.7(8) . . ? N16 C32 C33 116.8(9) . . ? N18 C33 N17 114.1(12) . . ? N18 C33 C32 122.5(10) . . ? N17 C33 C32 123.4(13) . . ? C36 C35 N17 108.4(13) . . ? C35 C36 N18 109.3(17) . . ? C40 N19 C37 106.1(10) . . ? C40 N19 Ag4 117.8(7) . . yes C37 N19 Ag4 135.9(8) . . yes C40 N20 C38 106.4(10) . . ? C40 N20 C39 128.3(12) . . ? C38 N20 C39 125.3(11) . . ? C41 N21 C42 118.5(9) . . ? C44 N22 C43 118.6(8) . . ? C44 N22 Ag2 128.7(6) . . yes C43 N22 Ag2 112.5(6) . . yes C45 N23 C47 106.5(9) . . ? C45 N23 C46 128.5(10) . . ? C47 N23 C46 124.9(9) . . ? C45 N24 C48 106.7(9) . . ? C45 N24 Ag3 128.3(7) . . yes C48 N24 Ag3 121.4(7) . . yes C38 C37 N19 109.9(12) . . ? C37 C38 N20 107.4(11) . . ? N19 C40 N20 110.2(10) . . ? N19 C40 C41 125.6(9) . . ? N20 C40 C41 124.2(10) . . ? N21 C41 C40 116.5(9) . . ? C43 C42 N21 109.2(8) . . ? N22 C43 C42 113.6(9) . . ? N22 C44 C45 122.4(8) . . ? N24 C45 N23 112.1(9) . . ? N24 C45 C44 125.7(9) . . ? N23 C45 C44 122.1(9) . . ? C48 C47 N23 106.5(10) . . ? C47 C48 N24 108.1(11) . . ? C52 N25 C49 105.8(9) . . ? C52 N25 Ag2 106.4(7) . . yes C49 N25 Ag2 147.7(7) . . yes C50 N26 C52 108.2(9) . . ? C50 N26 C51 124.3(10) . . ? C52 N26 C51 127.5(10) . . ? C53 N27 C54 120.3(9) . . ? C53 N27 Ag2 117.1(7) . . yes C54 N27 Ag2 122.1(8) . . yes C56 N28 C55 118.4(10) . . ? C56 N28 Ag4 109.3(8) . . yes C55 N28 Ag4 128.4(8) . . yes C57 N29 C59 104.2(10) . . ? C57 N29 C58 126.8(10) . . ? C59 N29 C58 129.0(10) . . ? C57 N30 C60 106.5(10) . . ? C57 N30 Ag4 116.8(7) . . yes C60 N30 Ag4 136.2(9) . . yes N25 C49 C50 110.8(10) . . ? N26 C50 C49 105.4(11) . . ? N25 C52 N26 109.8(9) . . ? N25 C52 C53 123.5(9) . . ? N26 C52 C53 126.5(9) . . ? N27 C53 C52 120.1(9) . . ? N27 C54 C55 122.4(12) . . ? N28 C55 C54 114.3(12) . . ? N28 C56 C57 118.1(10) . . ? N30 C57 N29 111.7(10) . . ? N30 C57 C56 124.2(10) . . ? N29 C57 C56 124.1(11) . . ? C60 C59 N29 109.9(11) . . ? C59 C60 N30 107.6(12) . . ? C61 N31 Ag3 131.9(14) . . yes N31 C61 C62 162(2) . . ? O1 S1 O2 113.4(5) . . ? O1 S1 O3 115.8(5) . . ? O2 S1 O3 114.3(5) . . ? O1 S1 C63 102.7(5) . . ? O2 S1 C63 104.5(5) . . ? O3 S1 C63 104.1(6) . . ? F2 C63 F3 107.1(11) . . ? F2 C63 F1 107.7(12) . . ? F3 C63 F1 106.5(12) . . ? F2 C63 S1 114.3(11) . . ? F3 C63 S1 110.7(9) . . ? F1 C63 S1 110.2(9) . . ? O6 S2 O5 116.9(6) . . ? O6 S2 O4 114.7(6) . . ? O5 S2 O4 112.7(6) . . ? O6 S2 C64 104.5(5) . . ? O5 S2 C64 104.3(6) . . ? O4 S2 C64 101.3(6) . . ? F4 C64 F5 105.2(10) . . ? F4 C64 F6 104.9(10) . . ? F5 C64 F6 102.4(9) . . ? F4 C64 S2 116.7(8) . . ? F5 C64 S2 113.7(8) . . ? F6 C64 S2 112.6(9) . . ? O7 S3 O9 114.9(5) . . ? O7 S3 O8 113.6(6) . . ? O9 S3 O8 110.6(5) . . ? O7 S3 C65 108.1(5) . . ? O9 S3 C65 103.7(6) . . ? O8 S3 C65 105.0(6) . . ? F9 C65 F8 109.6(9) . . ? F9 C65 F7 102.0(8) . . ? F8 C65 F7 103.3(8) . . ? F9 C65 S3 111.9(7) . . ? F8 C65 S3 110.1(7) . . ? F7 C65 S3 119.2(7) . . ? O12 S4 O10 115.8(6) . . ? O12 S4 O11 113.8(5) . . ? O10 S4 O11 113.4(5) . . ? O12 S4 C66 106.3(6) . . ? O10 S4 C66 98.7(6) . . ? O11 S4 C66 107.0(6) . . ? F12 C66 F11 103.0(7) . . ? F12 C66 F10 101.7(7) . . ? F11 C66 F10 101.2(7) . . ? F12 C66 S4 118.6(7) . . ? F11 C66 S4 116.0(6) . . ? F10 C66 S4 113.9(6) . . ? O14 S5 O15 118.0(6) . . ? O14 S5 O13 114.0(6) . . ? O15 S5 O13 112.8(5) . . ? O14 S5 C67 105.1(5) . . ? O15 S5 C67 104.9(6) . . ? O13 S5 C67 99.5(6) . . ? F15 C67 F14 109.9(9) . . ? F15 C67 F13 105.5(8) . . ? F14 C67 F13 104.0(8) . . ? F15 C67 S5 110.9(7) . . ? F14 C67 S5 109.9(7) . . ? F13 C67 S5 116.2(8) . . ? O16 S6 O17 117.6(6) . . ? O16 S6 O18 115.6(6) . . ? O17 S6 O18 113.9(6) . . ? O16 S6 C68 102.4(6) . . ? O17 S6 C68 103.7(6) . . ? O18 S6 C68 100.1(6) . . ? F17 C68 F16 110.1(9) . . ? F17 C68 F18 101.6(9) . . ? F16 C68 F18 103.6(9) . . ? F17 C68 S6 111.8(8) . . ? F16 C68 S6 112.7(7) . . ? F18 C68 S6 116.3(8) . . ? _diffrn_measured_fraction_theta_max 0.828 _diffrn_reflns_theta_full 24.91 _diffrn_measured_fraction_theta_full 0.828 _refine_diff_density_max 0.836 _refine_diff_density_min -1.064 _refine_diff_density_rms 0.113 # eof data_complex_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C37 H49.50 Ag3.50 Cl3.50 N18.50 O14' _chemical_formula_weight 1479.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c 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 14.587(4) _cell_length_b 25.035(6) _cell_length_c 30.719(4) _cell_angle_alpha 90.00 _cell_angle_beta 101.600(10) _cell_angle_gamma 90.00 _cell_volume 10989(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.788 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5896 _exptl_absorpt_coefficient_mu 1.478 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.356 _exptl_absorpt_correction_T_max 0.810 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens R3m' _diffrn_measurement_method '\w scan' _diffrn_standards_number 2 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% none _diffrn_reflns_number 11238 _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_sigmaI/netI 0.0638 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 26.00 _reflns_number_total 10795 _reflns_number_gt 5527 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXL-Plus (Sheldrick, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL Version 5 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+57.2272P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00002(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10795 _refine_ls_number_parameters 796 _refine_ls_number_restraints 122 _refine_ls_R_factor_all 0.1422 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1892 _refine_ls_wR_factor_gt 0.1530 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.082 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.02876(4) 0.16744(3) 0.705295(18) 0.08244(19) Uani 1 d . . . Ag2 Ag 0.16095(4) 0.171174(19) 0.644429(17) 0.06652(15) Uani 1 d . . . Ag3 Ag 0.15085(5) 0.17271(2) 0.54872(2) 0.0957(2) Uani 1 d . . . Ag4 Ag 0.2500 0.2500 0.5000 0.0952(3) Uani 1 d S . . N1 N 0.2784(3) 0.10832(19) 0.67246(15) 0.0550(14) Uani 1 d . . . N2 N 0.3125(4) 0.0225(2) 0.67735(17) 0.0664(16) Uani 1 d . . . N3 N 0.0978(3) 0.08798(19) 0.62341(16) 0.0561(14) Uani 1 d . . . N4 N -0.0726(3) 0.1343(2) 0.64131(17) 0.0645(16) Uani 1 d . . . N5 N -0.2084(4) 0.2557(2) 0.6337(2) 0.082(2) Uani 1 d . . . N6 N -0.0764(4) 0.2359(2) 0.67856(17) 0.0651(16) Uani 1 d . . . C1 C 0.3682(5) 0.1013(3) 0.6954(2) 0.067(2) Uani 1 d . . . H1A H 0.4099 0.1297 0.7075 0.080 Uiso 1 d R . . C2 C 0.3898(5) 0.0493(3) 0.6985(2) 0.080(2) Uani 1 d . . . H2A H 0.4483 0.0336 0.7127 0.080 Uiso 1 d R . . C3 C 0.3025(6) -0.0357(3) 0.6734(3) 0.104(3) Uani 1 d . . . H3A H 0.2409 -0.0442 0.6572 0.080 Uiso 1 d R . . H3B H 0.3483 -0.0494 0.6578 0.080 Uiso 1 d R . . H3C H 0.3118 -0.0515 0.7025 0.080 Uiso 1 d R . . C4 C 0.2458(4) 0.0598(2) 0.66198(19) 0.0554(17) Uani 1 d . . . C5 C 0.1527(4) 0.0503(3) 0.6359(2) 0.0616(18) Uani 1 d . . . H5A H 0.1333 0.0143 0.6281 0.080 Uiso 1 d R . . C6 C 0.0052(4) 0.0763(3) 0.5958(2) 0.071(2) Uani 1 d . . . H6A H 0.0051 0.0409 0.5838 0.080 Uiso 1 d R . . H6B H -0.0068 0.1010 0.5714 0.080 Uiso 1 d R . . C7 C -0.0717(5) 0.0820(3) 0.6216(3) 0.076(2) Uani 1 d . . . H7A H -0.1313 0.0752 0.6025 0.080 Uiso 1 d R . . H7B H -0.0621 0.0557 0.6448 0.080 Uiso 1 d R . . C8 C -0.1392(4) 0.1666(3) 0.6269(2) 0.068(2) Uani 1 d . . . H8A H -0.1882 0.1555 0.6028 0.080 Uiso 1 d R . . C9 C -0.1418(4) 0.2181(3) 0.6457(2) 0.0634(19) Uani 1 d . . . C10 C -0.2916(6) 0.2508(4) 0.5984(4) 0.133(4) Uani 1 d . . . H10A H -0.3285 0.2828 0.5960 0.080 Uiso 1 d R . . H10B H -0.2707 0.2450 0.5710 0.080 Uiso 1 d R . . H10C H -0.3288 0.2210 0.6041 0.080 Uiso 1 d R . . C11 C -0.1824(5) 0.2978(3) 0.6599(3) 0.082(2) Uani 1 d . . . H11A H -0.2175 0.3303 0.6599 0.080 Uiso 1 d R . . C12 C -0.1016(5) 0.2864(3) 0.6869(2) 0.077(2) Uani 1 d . . . H12A H -0.0657 0.3102 0.7083 0.080 Uiso 1 d R . . N7 N 0.0381(4) 0.2267(2) 0.55210(17) 0.0725(18) Uani 1 d . . . N8 N -0.0433(4) 0.2992(2) 0.55956(16) 0.0601(15) Uani 1 d . . . N9 N 0.1621(3) 0.25930(18) 0.63784(15) 0.0534(13) Uani 1 d . . . N10 N 0.1852(3) 0.22009(19) 0.72617(16) 0.0572(14) Uani 1 d . . . N11 N 0.2727(3) 0.1063(2) 0.79292(17) 0.0657(16) Uani 1 d . . . N12 N 0.1323(3) 0.1190(2) 0.75232(17) 0.0609(15) Uani 1 d . . . C13 C -0.0425(6) 0.2276(3) 0.5201(2) 0.093(3) Uani 1 d . . . H13A H -0.0581 0.2017 0.4967 0.080 Uiso 1 d R . . C14 C -0.0928(6) 0.2702(3) 0.5258(3) 0.092(3) Uani 1 d . . . H14A H -0.1546 0.2785 0.5096 0.080 Uiso 1 d R . . C15 C -0.0720(5) 0.3515(3) 0.5756(2) 0.079(2) Uani 1 d . . . H15A H -0.0247 0.3642 0.5997 0.080 Uiso 1 d R . . H15B H -0.0802 0.3766 0.5516 0.080 Uiso 1 d R . . H15C H -0.1300 0.3474 0.5856 0.080 Uiso 1 d R . . C16 C 0.0359(4) 0.2713(2) 0.57542(18) 0.0516(16) Uani 1 d . . . C17 C 0.1071(4) 0.2899(2) 0.61234(18) 0.0514(16) Uani 1 d . . . H17A H 0.1122 0.3276 0.6178 0.080 Uiso 1 d R . . C18 C 0.2295(5) 0.2847(3) 0.6736(2) 0.0653(19) Uani 1 d . . . H18A H 0.2327 0.3222 0.6677 0.080 Uiso 1 d R . . H18B H 0.2903 0.2696 0.6744 0.080 Uiso 1 d R . . C19 C 0.2032(4) 0.2762(2) 0.7177(2) 0.0613(18) Uani 1 d . . . H19A H 0.2525 0.2890 0.7409 0.080 Uiso 1 d R . . H19B H 0.1480 0.2967 0.7185 0.080 Uiso 1 d R . . C20 C 0.2362(4) 0.1966(3) 0.75910(18) 0.0542(17) Uani 1 d . . . H20A H 0.2877 0.2146 0.7777 0.080 Uiso 1 d R . . C21 C 0.2154(4) 0.1418(3) 0.76805(18) 0.0557(17) Uani 1 d . . . C22 C 0.3703(4) 0.1149(3) 0.8144(2) 0.083(2) Uani 1 d . . . H22A H 0.3960 0.0833 0.8300 0.080 Uiso 1 d R . . H22B H 0.4054 0.1236 0.7921 0.080 Uiso 1 d R . . H22C H 0.3736 0.1440 0.8349 0.080 Uiso 1 d R . . C23 C 0.2270(5) 0.0597(3) 0.7921(2) 0.075(2) Uani 1 d . . . H23A H 0.2514 0.0273 0.8067 0.080 Uiso 1 d R . . C24 C 0.1396(5) 0.0675(3) 0.7670(2) 0.078(2) Uani 1 d . . . H24A H 0.0910 0.0412 0.7601 0.080 Uiso 1 d R . . N13 N 0.1905(4) 0.3374(2) 0.53186(17) 0.0674(16) Uani 1 d . . . N14 N 0.2514(4) 0.4040(2) 0.57636(19) 0.0747(17) Uani 1 d . . . N15 N 0.3533(4) 0.2754(2) 0.55963(19) 0.0695(17) Uani 1 d . . . N16 N 0.3298(4) 0.1641(2) 0.58296(17) 0.0683(16) Uani 1 d . . . N17 N 0.2982(5) 0.0267(2) 0.5477(2) 0.0894(19) Uani 1 d . . . N18 N 0.1956(4) 0.0921(2) 0.53406(17) 0.0723(17) Uani 1 d . . . C25 C 0.1307(5) 0.3794(3) 0.5270(2) 0.084(2) Uani 1 d . . . H25A H 0.0711 0.3796 0.5070 0.080 Uiso 1 d R . . C26 C 0.1642(6) 0.4202(3) 0.5535(3) 0.093(3) Uani 1 d . . . H26A H 0.1341 0.4538 0.5564 0.080 Uiso 1 d R . . C27 C 0.3171(6) 0.4350(3) 0.6080(3) 0.110(3) Uani 1 d . . . H27A H 0.3724 0.4142 0.6187 0.080 Uiso 1 d R . . H27B H 0.2889 0.4447 0.6325 0.080 Uiso 1 d R . . H27C H 0.3336 0.4667 0.5938 0.080 Uiso 1 d R . . C28 C 0.2645(4) 0.3526(2) 0.5617(2) 0.0589(17) Uani 1 d . . . C29 C 0.3456(4) 0.3201(3) 0.5785(2) 0.0616(18) Uani 1 d . . . H29A H 0.3927 0.3319 0.6031 0.120 Uiso 1 d R . . C30 C 0.4322(5) 0.2425(3) 0.5797(3) 0.087(3) Uani 1 d . . . H30A H 0.4580 0.2261 0.5566 0.120 Uiso 1 d R . . H30B H 0.4797 0.2647 0.5970 0.120 Uiso 1 d R . . C31 C 0.4035(5) 0.1981(3) 0.6091(2) 0.082(2) Uani 1 d . . . H31A H 0.3809 0.2143 0.6333 0.120 Uiso 1 d R . . H31B H 0.4567 0.1764 0.6213 0.120 Uiso 1 d R . . C32 C 0.3489(5) 0.1149(3) 0.5786(2) 0.0676(19) Uani 1 d . . . H32A H 0.4097 0.1019 0.5925 0.120 Uiso 1 d R . . C33 C 0.2828(5) 0.0790(2) 0.5544(2) 0.069(2) Uani 1 d . . . C34 C 0.3854(7) -0.0034(3) 0.5631(3) 0.127(4) Uani 1 d . . . H34A H 0.4300 0.0199 0.5810 0.120 Uiso 1 d R . . H34B H 0.4091 -0.0148 0.5377 0.120 Uiso 1 d R . . H34C H 0.3751 -0.0340 0.5804 0.120 Uiso 1 d R . . C35 C 0.2185(6) 0.0074(3) 0.5219(3) 0.100(3) Uani 1 d . . . H35A H 0.2091 -0.0288 0.5116 0.120 Uiso 1 d R . . C36 C 0.1551(6) 0.0473(3) 0.5135(3) 0.087(2) Uani 1 d . . . H36A H 0.0928 0.0447 0.4960 0.120 Uiso 1 d R . . Cl1 Cl 0.36626(13) -0.09305(8) 0.44528(6) 0.0762(5) Uani 1 d . . . O1 O 0.3168(5) -0.0645(3) 0.4102(2) 0.132(2) Uani 1 d . . . O2 O 0.4164(5) -0.1338(3) 0.4310(2) 0.147(3) Uani 1 d . . . O3 O 0.2987(5) -0.1169(3) 0.4678(2) 0.142(3) Uani 1 d . . . O4 O 0.4271(5) -0.0598(3) 0.4748(3) 0.160(3) Uani 1 d . . . Cl2 Cl 0.90697(14) 0.10672(7) 0.42736(7) 0.0940(7) Uani 1 d D . . O5 O 0.9534(6) 0.0614(3) 0.4146(4) 0.120(5) Uani 0.50 d PD . . O6 O 0.9454(7) 0.1529(3) 0.4134(5) 0.174(7) Uani 0.50 d PD . . O7 O 0.8100(4) 0.1027(6) 0.4112(4) 0.158(7) Uani 0.50 d PD . . O8 O 0.9215(11) 0.1052(6) 0.4751(2) 0.204(9) Uani 0.50 d PD . . O5' O 0.9257(9) 0.0517(2) 0.4290(5) 0.166(7) Uani 0.50 d PD A 2 O6' O 0.9031(10) 0.1266(5) 0.3835(2) 0.189(8) Uani 0.50 d PD A 2 O7' O 0.8211(5) 0.1183(5) 0.4400(4) 0.155(6) Uani 0.50 d PD A 2 O8' O 0.9806(6) 0.1351(4) 0.4547(4) 0.160(6) Uani 0.50 d PD A 2 Cl3 Cl 0.40327(14) 0.07051(7) 0.31158(7) 0.0896(6) Uani 1 d D B 2 O9 O 0.4232(7) 0.0177(3) 0.3023(4) 0.104(4) Uani 0.50 d PDU B 2 O10 O 0.4866(6) 0.0968(5) 0.3318(5) 0.195(6) Uani 0.50 d PDU B 2 O11 O 0.3383(6) 0.0740(6) 0.3392(3) 0.158(5) Uani 0.50 d PDU B 2 O12 O 0.3688(11) 0.0983(5) 0.2711(3) 0.216(6) Uani 0.50 d PDU B 2 O9' O 0.4136(8) 0.0300(3) 0.2811(3) 0.118(5) Uani 0.50 d PDU C 3 O10' O 0.4510(7) 0.1171(3) 0.3046(5) 0.151(6) Uani 0.50 d PDU D 3 O11' O 0.3059(4) 0.0812(5) 0.3050(5) 0.146(6) Uani 0.50 d PDU E 3 O12' O 0.4384(12) 0.0514(6) 0.3551(3) 0.282(12) Uani 0.50 d PDU F 3 Cl4 Cl 0.0000 0.24835(13) 0.2500 0.1476(19) Uani 1 d SD . 3 O13 O -0.0548(9) 0.2364(7) 0.2086(3) 0.388(19) Uani 0.50 d PDU . 3 O14 O 0.0459(8) 0.2981(3) 0.2513(6) 0.323(10) Uani 0.50 d PDU . 3 O15 O -0.0580(6) 0.2488(6) 0.2827(3) 0.271(15) Uani 0.50 d PDU . 3 O16 O 0.0682(7) 0.2091(4) 0.2648(5) 0.232(9) Uani 0.50 d PDU . 3 N19 N 0.0117(9) -0.0338(5) 0.6924(4) 0.083(4) Uani 0.50 d P G 3 C37 C 0.0564(9) -0.0635(6) 0.7046(4) 0.063(4) Uani 0.50 d P G 3 C38 C 0.1153(11) -0.1053(6) 0.7233(7) 0.129(7) Uani 0.50 d P G 3 H38A H 0.1642 -0.1113 0.7071 0.120 Uiso 0.50 d PR G 3 H38B H 0.1423 -0.0953 0.7533 0.120 Uiso 0.50 d PR G 3 H38C H 0.0795 -0.1375 0.7234 0.120 Uiso 0.50 d PR G 3 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 0.0599(3) 0.1191(5) 0.0619(3) 0.0120(3) -0.0031(2) 0.0106(3) Ag2 0.0903(3) 0.0400(2) 0.0685(3) 0.0073(2) 0.0142(3) 0.0078(3) Ag3 0.1624(5) 0.0573(3) 0.0816(3) 0.0127(3) 0.0585(3) 0.0371(3) Ag4 0.1153(6) 0.0956(6) 0.0756(5) -0.0249(5) 0.0211(5) -0.0448(5) N1 0.067(3) 0.047(3) 0.048(3) 0.000(2) 0.005(2) 0.000(2) N2 0.081(3) 0.052(3) 0.066(3) 0.011(3) 0.013(3) 0.017(3) N3 0.060(3) 0.042(3) 0.062(3) -0.003(2) 0.002(2) 0.008(2) N4 0.057(3) 0.067(3) 0.067(3) -0.008(3) 0.006(3) 0.010(3) N5 0.073(3) 0.063(4) 0.094(4) 0.002(3) -0.018(3) 0.008(3) N6 0.068(3) 0.067(3) 0.060(3) -0.004(3) 0.012(3) 0.000(3) C1 0.069(4) 0.078(5) 0.049(4) 0.002(3) -0.001(3) 0.000(4) C2 0.070(4) 0.089(5) 0.075(5) 0.012(4) -0.001(4) 0.026(4) C3 0.131(7) 0.058(5) 0.112(7) 0.011(5) 0.001(6) 0.019(5) C4 0.067(4) 0.049(3) 0.048(3) 0.005(3) 0.006(3) 0.012(3) C5 0.074(4) 0.048(3) 0.062(4) -0.007(3) 0.010(3) 0.000(3) C6 0.076(4) 0.054(4) 0.074(4) -0.011(3) -0.005(4) 0.002(3) C7 0.061(4) 0.060(4) 0.102(5) -0.009(4) 0.007(4) -0.002(3) C8 0.059(4) 0.071(4) 0.068(4) -0.001(4) -0.003(3) 0.005(4) C9 0.064(4) 0.055(4) 0.063(4) 0.002(3) -0.010(3) 0.008(3) C10 0.104(6) 0.088(6) 0.179(10) -0.010(6) -0.041(6) 0.032(5) C11 0.091(5) 0.062(4) 0.098(5) 0.006(4) 0.030(4) 0.005(4) C12 0.072(4) 0.085(5) 0.073(5) -0.003(4) 0.011(4) -0.006(4) N7 0.117(4) 0.038(3) 0.055(3) -0.004(3) -0.001(3) 0.003(3) N8 0.076(3) 0.050(3) 0.048(3) 0.000(2) 0.000(3) 0.006(3) N9 0.061(3) 0.046(3) 0.051(3) 0.009(2) 0.005(2) 0.006(2) N10 0.068(3) 0.050(3) 0.051(3) 0.008(2) 0.006(2) -0.002(2) N11 0.060(3) 0.080(4) 0.056(3) 0.019(3) 0.011(2) 0.015(3) N12 0.064(3) 0.057(3) 0.060(3) 0.008(3) 0.008(2) 0.009(3) C13 0.136(7) 0.062(5) 0.069(5) -0.020(4) -0.010(5) 0.008(5) C14 0.099(5) 0.089(6) 0.074(5) -0.008(5) -0.017(4) 0.001(5) C15 0.104(5) 0.061(4) 0.070(4) -0.002(4) 0.015(4) 0.030(4) C16 0.071(4) 0.040(3) 0.041(3) 0.010(3) 0.003(3) 0.002(3) C17 0.064(3) 0.041(3) 0.051(3) 0.000(3) 0.015(3) 0.000(3) C18 0.078(4) 0.054(4) 0.061(4) 0.005(3) 0.004(3) -0.009(3) C19 0.071(4) 0.057(4) 0.052(4) -0.007(3) 0.003(3) 0.007(3) C20 0.059(3) 0.062(4) 0.039(3) -0.001(3) 0.004(3) 0.004(3) C21 0.052(3) 0.072(4) 0.039(3) 0.001(3) 0.001(3) 0.001(3) C22 0.064(4) 0.108(6) 0.068(4) 0.026(4) -0.006(3) 0.020(4) C23 0.094(5) 0.057(4) 0.081(5) 0.020(4) 0.035(4) 0.015(4) C24 0.076(4) 0.066(4) 0.089(5) -0.005(4) 0.013(4) 0.008(4) N13 0.083(3) 0.058(3) 0.064(3) 0.013(3) 0.022(3) -0.006(3) N14 0.099(4) 0.054(3) 0.081(4) -0.001(3) 0.041(3) -0.006(3) N15 0.073(3) 0.056(3) 0.078(4) -0.002(3) 0.013(3) -0.003(3) N16 0.092(4) 0.056(3) 0.059(3) 0.005(3) 0.021(3) 0.017(3) N17 0.144(5) 0.043(3) 0.096(4) 0.016(3) 0.060(4) 0.016(3) N18 0.109(4) 0.055(3) 0.058(3) -0.002(3) 0.031(3) -0.004(3) C25 0.098(5) 0.093(5) 0.071(4) 0.033(4) 0.040(4) 0.006(4) C26 0.107(5) 0.075(5) 0.105(6) 0.030(5) 0.043(5) 0.024(5) C27 0.121(6) 0.068(5) 0.149(7) -0.049(5) 0.047(6) -0.021(5) C28 0.075(4) 0.050(3) 0.056(3) -0.006(3) 0.024(3) -0.024(3) C29 0.066(4) 0.058(4) 0.060(4) -0.003(3) 0.011(3) -0.004(3) C30 0.079(5) 0.064(5) 0.115(6) 0.000(5) 0.011(4) 0.007(4) C31 0.095(5) 0.070(5) 0.078(5) -0.008(4) 0.009(4) 0.028(4) C32 0.094(4) 0.056(4) 0.061(4) 0.011(3) 0.037(3) 0.015(4) C33 0.111(5) 0.041(3) 0.061(4) 0.005(3) 0.035(4) 0.000(4) C34 0.174(8) 0.069(5) 0.146(8) 0.022(5) 0.050(7) 0.057(5) C35 0.160(7) 0.048(4) 0.110(6) -0.010(4) 0.071(5) -0.009(5) C36 0.117(5) 0.060(4) 0.097(5) -0.015(4) 0.053(4) -0.007(4) Cl1 0.0801(11) 0.0762(11) 0.0652(10) -0.0068(9) -0.0021(9) 0.0153(10) O1 0.137(5) 0.142(5) 0.105(4) 0.047(4) -0.003(4) 0.036(4) O2 0.161(5) 0.122(5) 0.167(6) -0.014(5) 0.056(5) 0.056(5) O3 0.130(5) 0.182(7) 0.124(5) 0.030(5) 0.050(4) 0.004(5) O4 0.140(5) 0.149(6) 0.165(6) -0.055(5) -0.032(5) -0.022(5) Cl2 0.1032(14) 0.0611(11) 0.1172(16) -0.0159(11) 0.0209(12) -0.0079(11) O5 0.153(10) 0.049(6) 0.171(11) -0.009(7) 0.064(9) 0.024(7) O6 0.143(9) 0.053(7) 0.36(2) 0.023(10) 0.135(11) -0.019(7) O7 0.044(6) 0.270(18) 0.147(12) 0.071(12) -0.010(7) -0.016(9) O8 0.26(2) 0.193(17) 0.126(13) -0.025(12) -0.027(13) -0.065(15) O5' 0.174(12) 0.067(8) 0.29(2) -0.026(10) 0.131(12) -0.020(8) O6' 0.25(2) 0.187(18) 0.130(13) -0.029(13) 0.026(13) 0.042(15) O7' 0.135(10) 0.170(14) 0.183(14) 0.065(11) 0.086(9) 0.040(10) O8' 0.160(11) 0.118(9) 0.204(15) -0.062(10) 0.039(11) -0.096(8) Cl3 0.0980(13) 0.0688(11) 0.1037(14) -0.0325(11) 0.0246(11) -0.0054(10) O9 0.113(6) 0.091(6) 0.115(6) -0.004(5) 0.042(5) 0.014(5) O10 0.195(9) 0.193(9) 0.189(9) -0.019(7) 0.019(7) -0.024(7) O11 0.166(8) 0.165(8) 0.154(8) -0.011(6) 0.055(6) 0.025(6) O12 0.224(9) 0.218(9) 0.202(9) -0.001(7) 0.032(7) 0.011(7) O9' 0.190(12) 0.087(8) 0.068(7) -0.030(6) 0.002(8) 0.023(8) O10' 0.124(9) 0.077(8) 0.259(17) -0.002(10) 0.056(10) -0.025(7) O11' 0.079(7) 0.130(11) 0.232(15) 0.007(11) 0.037(9) 0.037(7) O12' 0.32(2) 0.35(3) 0.134(14) 0.078(16) -0.050(15) -0.03(2) Cl4 0.0702(19) 0.080(2) 0.272(5) 0.000 -0.013(3) 0.000 O13 0.176(16) 0.67(5) 0.25(2) 0.22(3) -0.121(15) -0.15(2) O14 0.290(15) 0.197(14) 0.58(3) -0.207(16) 0.316(17) -0.165(11) O15 0.111(11) 0.209(19) 0.50(4) -0.06(2) 0.079(17) -0.081(12) O16 0.198(12) 0.157(13) 0.264(19) -0.037(13) -0.141(13) 0.111(10) N19 0.098(8) 0.077(8) 0.066(7) -0.012(6) 0.002(6) 0.018(7) C37 0.075(8) 0.063(8) 0.051(7) 0.008(7) 0.011(6) -0.005(7) C38 0.096(11) 0.077(10) 0.23(2) 0.066(12) 0.067(12) 0.001(9) _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 2.227(5) . yes Ag1 N6 2.337(5) . yes Ag1 N4 2.359(5) . yes Ag1 N10 2.601(5) . yes Ag1 Ag2 2.9449(10) . yes Ag1 Ag1 3.0290(12) 2_556 yes Ag2 N9 2.216(5) . yes Ag2 N3 2.316(5) . yes Ag2 N1 2.358(5) . yes Ag2 Ag3 2.9142(9) . yes Ag3 N7 2.148(6) . yes Ag3 N18 2.195(6) . yes Ag3 N16 2.619(6) . yes Ag3 Ag4 2.9911(8) . yes Ag4 N15 2.218(5) . yes Ag4 N15 2.218(5) 7_556 yes Ag4 N13 2.615(6) 7_556 yes Ag4 N13 2.615(6) . yes Ag4 Ag3 2.9911(8) 7_556 yes N1 C4 1.320(7) . ? N1 C1 1.369(8) . ? N2 C2 1.360(9) . ? N2 C4 1.364(7) . ? N2 C3 1.466(9) . ? N3 C5 1.248(7) . ? N3 C6 1.472(7) . ? N4 C8 1.272(8) . ? N4 C7 1.445(8) . ? N5 C11 1.335(9) . ? N5 C9 1.350(8) . ? N5 C10 1.462(10) . ? N6 C9 1.319(7) . ? N6 C12 1.355(9) . ? C1 C2 1.339(10) . ? C4 C5 1.450(8) . ? C6 C7 1.503(10) . ? C8 C9 1.418(9) . ? C11 C12 1.329(9) . ? N7 C16 1.331(7) . ? N7 C13 1.372(9) . ? N8 C14 1.350(9) . ? N8 C16 1.354(7) . ? N8 C15 1.489(8) . ? N9 C17 1.262(7) . ? N9 C18 1.465(7) . ? N10 C20 1.273(7) . ? N10 C19 1.462(8) . ? N11 C23 1.342(9) . ? N11 C21 1.347(7) . ? N11 C22 1.459(8) . ? N12 C21 1.338(7) . ? N12 C24 1.363(9) . ? C13 C14 1.326(11) . ? C16 C17 1.452(8) . ? C18 C19 1.495(9) . ? C20 C21 1.442(9) . ? C23 C24 1.364(9) . ? N13 C28 1.324(8) . ? N13 C25 1.355(9) . ? N14 C26 1.385(9) . ? N14 C28 1.388(8) . ? N14 C27 1.446(9) . ? N15 C29 1.275(8) . ? N15 C30 1.449(9) . ? N16 C32 1.277(8) . ? N16 C31 1.475(9) . ? N17 C33 1.350(8) . ? N17 C35 1.359(10) . ? N17 C34 1.472(10) . ? N18 C33 1.340(9) . ? N18 C36 1.363(9) . ? C25 C26 1.335(11) . ? C28 C29 1.443(9) . ? C30 C31 1.542(11) . ? C32 C33 1.414(9) . ? C35 C36 1.350(11) . ? Cl1 O1 1.372(6) . ? Cl1 O2 1.376(7) . ? Cl1 O4 1.408(7) . ? Cl1 O3 1.442(7) . ? Cl2 O6 1.389(7) . ? Cl2 O5' 1.402(6) . ? Cl2 O7 1.406(6) . ? Cl2 O8' 1.415(7) . ? Cl2 O7' 1.415(7) . ? Cl2 O5 1.417(7) . ? Cl2 O6' 1.428(7) . ? Cl2 O8 1.441(6) . ? O5 O5' 0.700(18) . ? O6 O6' 1.197(16) . ? O6 O8' 1.346(16) . ? O7 O7' 0.951(17) . ? O8 O8' 1.383(17) . ? O8 O7' 1.667(16) . ? Cl3 O9 1.395(6) . ? Cl3 O11 1.397(7) . ? Cl3 O10 1.412(7) . ? Cl3 O12 1.426(7) . ? Cl4 O13 1.393(7) . ? Cl4 O13 1.393(7) 2 ? Cl4 O16 1.407(7) 2 ? Cl4 O16 1.407(7) . ? Cl4 O14 1.411(7) . ? Cl4 O14 1.411(7) 2 ? Cl4 O15 1.438(7) 2 ? Cl4 O15 1.438(7) . ? O13 O16 1.11(2) 2 ? O13 O15 1.643(15) 2 ? O14 O14 1.33(2) 2 ? O14 O15 1.649(19) 2 ? O15 O13 1.643(15) 2 ? O15 O14 1.649(19) 2 ? O15 O16 1.746(18) 2 ? O16 O13 1.11(2) 2 ? O16 O15 1.746(18) 2 ? N19 C37 1.009(16) . ? C37 C38 1.40(2) . ? 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 N6 159.86(19) . . yes N12 Ag1 N4 125.38(19) . . yes N6 Ag1 N4 73.02(18) . . yes N12 Ag1 N10 70.66(17) . . yes N6 Ag1 N10 101.31(17) . . yes N4 Ag1 N10 139.02(17) . . yes N12 Ag1 Ag2 89.08(14) . . yes N6 Ag1 Ag2 102.77(14) . . yes N4 Ag1 Ag2 82.12(13) . . yes N10 Ag1 Ag2 59.11(11) . . yes N12 Ag1 Ag1 71.77(14) . 2_556 yes N6 Ag1 Ag1 92.10(13) . 2_556 yes N4 Ag1 Ag1 120.93(14) . 2_556 yes N10 Ag1 Ag1 99.54(11) . 2_556 yes Ag2 Ag1 Ag1 155.76(3) . 2_556 yes N9 Ag2 N3 151.61(16) . . yes N9 Ag2 N1 132.80(17) . . yes N3 Ag2 N1 73.79(16) . . yes N9 Ag2 Ag3 83.95(12) . . yes N3 Ag2 Ag3 78.11(12) . . yes N1 Ag2 Ag3 105.24(12) . . yes N9 Ag2 Ag1 96.18(13) . . yes N3 Ag2 Ag1 82.75(13) . . yes N1 Ag2 Ag1 105.51(12) . . yes Ag3 Ag2 Ag1 137.24(3) . . yes N7 Ag3 N18 148.3(2) . . yes N7 Ag3 N16 138.03(18) . . yes N18 Ag3 N16 72.14(19) . . yes N7 Ag3 Ag2 80.99(14) . . yes N18 Ag3 Ag2 103.78(14) . . yes N16 Ag3 Ag2 75.50(12) . . yes N7 Ag3 Ag4 93.97(15) . . yes N18 Ag3 Ag4 107.35(15) . . yes N16 Ag3 Ag4 73.21(12) . . yes Ag2 Ag3 Ag4 125.59(3) . . yes N15 Ag4 N15 180.0 . 7_556 yes N15 Ag4 N13 109.10(18) . 7_556 yes N15 Ag4 N13 70.90(18) 7_556 7_556 yes N15 Ag4 N13 70.90(18) . . yes N15 Ag4 N13 109.10(18) 7_556 . yes N13 Ag4 N13 180.000(1) 7_556 . yes N15 Ag4 Ag3 95.08(15) . . yes N15 Ag4 Ag3 84.92(15) 7_556 . yes N13 Ag4 Ag3 82.90(12) 7_556 . yes N13 Ag4 Ag3 97.10(12) . . yes N15 Ag4 Ag3 84.92(15) . 7_556 yes N15 Ag4 Ag3 95.08(15) 7_556 7_556 yes N13 Ag4 Ag3 97.10(12) 7_556 7_556 yes N13 Ag4 Ag3 82.90(12) . 7_556 yes Ag3 Ag4 Ag3 180.0 . 7_556 yes C4 N1 C1 105.6(5) . . ? C4 N1 Ag2 108.9(4) . . yes C1 N1 Ag2 145.5(4) . . yes C2 N2 C4 107.0(5) . . ? C2 N2 C3 126.0(6) . . ? C4 N2 C3 126.9(6) . . ? C5 N3 C6 119.0(5) . . ? C5 N3 Ag2 113.6(4) . . yes C6 N3 Ag2 127.3(4) . . yes C8 N4 C7 119.9(5) . . ? C8 N4 Ag1 112.0(4) . . yes C7 N4 Ag1 127.7(4) . . yes C11 N5 C9 106.5(6) . . ? C11 N5 C10 127.4(6) . . ? C9 N5 C10 126.1(6) . . ? C9 N6 C12 106.2(5) . . ? C9 N6 Ag1 110.1(4) . . yes C12 N6 Ag1 143.3(4) . . yes C2 C1 N1 110.4(6) . . ? C1 C2 N2 106.6(6) . . ? N1 C4 N2 110.4(5) . . ? N1 C4 C5 122.6(5) . . ? N2 C4 C5 127.0(6) . . ? N3 C5 C4 121.1(6) . . ? N3 C6 C7 111.9(6) . . ? N4 C7 C6 112.2(6) . . ? N4 C8 C9 121.0(6) . . ? N6 C9 N5 110.1(6) . . ? N6 C9 C8 123.1(6) . . ? N5 C9 C8 126.8(6) . . ? C12 C11 N5 108.4(7) . . ? C11 C12 N6 108.8(7) . . ? C16 N7 C13 105.2(6) . . ? C16 N7 Ag3 130.9(4) . . yes C13 N7 Ag3 122.0(5) . . yes C14 N8 C16 106.6(6) . . ? C14 N8 C15 125.8(6) . . ? C16 N8 C15 127.6(5) . . ? C17 N9 C18 116.7(5) . . ? C17 N9 Ag2 130.2(4) . . yes C18 N9 Ag2 112.3(4) . . yes C20 N10 C19 119.2(5) . . ? C20 N10 Ag1 107.8(4) . . yes C19 N10 Ag1 128.6(4) . . yes C23 N11 C21 108.2(5) . . ? C23 N11 C22 124.9(6) . . ? C21 N11 C22 126.7(6) . . ? C21 N12 C24 106.2(5) . . ? C21 N12 Ag1 116.7(4) . . yes C24 N12 Ag1 136.6(4) . . yes C14 C13 N7 109.6(6) . . ? C13 C14 N8 108.0(7) . . ? N7 C16 N8 110.5(5) . . ? N7 C16 C17 126.8(5) . . ? N8 C16 C17 122.7(5) . . ? N9 C17 C16 123.8(5) . . ? N9 C18 C19 111.2(5) . . ? N10 C19 C18 112.8(5) . . ? N10 C20 C21 118.6(5) . . ? N12 C21 N11 109.7(6) . . ? N12 C21 C20 123.1(5) . . ? N11 C21 C20 127.2(5) . . ? N11 C23 C24 106.9(6) . . ? C23 C24 N12 109.0(6) . . ? C28 N13 C25 105.6(6) . . ? C28 N13 Ag4 102.3(4) . . yes C25 N13 Ag4 149.7(5) . . yes C26 N14 C28 106.2(6) . . ? C26 N14 C27 126.9(6) . . ? C28 N14 C27 126.8(6) . . ? C29 N15 C30 116.2(6) . . ? C29 N15 Ag4 121.3(4) . . yes C30 N15 Ag4 122.6(4) . . yes C32 N16 C31 117.6(6) . . ? C32 N16 Ag3 105.0(4) . . yes C31 N16 Ag3 136.8(4) . . yes C33 N17 C35 106.5(6) . . ? C33 N17 C34 127.4(7) . . ? C35 N17 C34 126.0(7) . . ? C33 N18 C36 107.3(6) . . ? C33 N18 Ag3 115.1(4) . . yes C36 N18 Ag3 137.1(5) . . yes C26 C25 N13 112.3(7) . . ? C25 C26 N14 105.6(7) . . ? N13 C28 N14 110.2(6) . . ? N13 C28 C29 125.5(6) . . ? N14 C28 C29 124.3(6) . . ? N15 C29 C28 118.3(6) . . ? N15 C30 C31 111.9(6) . . ? N16 C31 C30 110.5(6) . . ? N16 C32 C33 121.9(6) . . ? N18 C33 N17 109.8(6) . . ? N18 C33 C32 124.9(6) . . ? N17 C33 C32 125.3(7) . . ? C36 C35 N17 108.7(7) . . ? C35 C36 N18 107.7(7) . . ? O1 Cl1 O2 111.4(5) . . ? O1 Cl1 O4 111.2(5) . . ? O2 Cl1 O4 109.7(5) . . ? O1 Cl1 O3 106.9(4) . . ? O2 Cl1 O3 107.7(5) . . ? O4 Cl1 O3 109.7(5) . . ? O6 Cl2 O5' 137.7(7) . . ? O6 Cl2 O7 113.0(7) . . ? O5' Cl2 O7 96.8(8) . . ? O6 Cl2 O8' 57.4(7) . . ? O5' Cl2 O8' 110.6(7) . . ? O7 Cl2 O8' 146.7(8) . . ? O6 Cl2 O7' 110.4(7) . . ? O5' Cl2 O7' 111.6(7) . . ? O7 Cl2 O7' 39.4(7) . . ? O8' Cl2 O7' 110.0(7) . . ? O6 Cl2 O5 109.6(6) . . ? O5' Cl2 O5 28.8(7) . . ? O7 Cl2 O5 110.4(7) . . ? O8' Cl2 O5 102.6(6) . . ? O7' Cl2 O5 137.8(7) . . ? O6 Cl2 O6' 50.3(7) . . ? O5' Cl2 O6' 110.2(8) . . ? O7 Cl2 O6' 81.1(8) . . ? O8' Cl2 O6' 105.5(7) . . ? O7' Cl2 O6' 108.6(7) . . ? O5 Cl2 O6' 87.0(7) . . ? O6 Cl2 O8 110.5(8) . . ? O5' Cl2 O8 87.2(9) . . ? O7 Cl2 O8 106.8(8) . . ? O8' Cl2 O8 57.9(8) . . ? O7' Cl2 O8 71.4(8) . . ? O5 Cl2 O8 106.4(7) . . ? O6' Cl2 O8 160.2(8) . . ? O5' O5 Cl2 74.4(9) . . ? O6' O6 O8' 125.7(8) . . ? O6' O6 Cl2 66.6(6) . . ? O8' O6 Cl2 62.3(5) . . ? O7' O7 Cl2 70.8(6) . . ? O8' O8 Cl2 60.1(5) . . ? O8' O8 O7' 98.5(8) . . ? Cl2 O8 O7' 53.6(5) . . ? O5 O5' Cl2 76.8(8) . . ? O6 O6' Cl2 63.2(5) . . ? O7 O7' Cl2 69.8(6) . . ? O7 O7' O8 119.0(10) . . ? Cl2 O7' O8 55.0(5) . . ? O6 O8' O8 116.8(8) . . ? O6 O8' Cl2 60.3(5) . . ? O8 O8' Cl2 62.0(5) . . ? O9 Cl3 O11 112.2(7) . . ? O9 Cl3 O10 109.6(6) . . ? O11 Cl3 O10 109.4(7) . . ? O9 Cl3 O12 109.6(7) . . ? O11 Cl3 O12 109.7(7) . . ? O10 Cl3 O12 106.1(8) . . ? O13 Cl4 O13 155.1(15) . 2 ? O13 Cl4 O16 46.9(9) . 2 ? O13 Cl4 O16 112.5(9) 2 2 ? O13 Cl4 O16 112.5(9) . . ? O13 Cl4 O16 46.9(9) 2 . ? O16 Cl4 O16 91.4(9) 2 . ? O13 Cl4 O14 113.5(9) . . ? O13 Cl4 O14 89.0(10) 2 . ? O16 Cl4 O14 157.9(8) 2 . ? O16 Cl4 O14 107.8(6) . . ? O13 Cl4 O14 89.0(10) . 2 ? O13 Cl4 O14 113.5(9) 2 2 ? O16 Cl4 O14 107.8(6) 2 2 ? O16 Cl4 O14 157.9(8) . 2 ? O14 Cl4 O14 56.1(9) . 2 ? O13 Cl4 O15 70.9(7) . 2 ? O13 Cl4 O15 109.3(7) 2 2 ? O16 Cl4 O15 105.0(8) 2 2 ? O16 Cl4 O15 75.7(8) . 2 ? O14 Cl4 O15 70.7(9) . 2 ? O14 Cl4 O15 108.4(8) 2 2 ? O13 Cl4 O15 109.3(7) . . ? O13 Cl4 O15 70.9(7) 2 . ? O16 Cl4 O15 75.7(8) 2 . ? O16 Cl4 O15 105.0(8) . . ? O14 Cl4 O15 108.4(8) . . ? O14 Cl4 O15 70.7(9) 2 . ? O15 Cl4 O15 179.0(13) 2 . ? O16 O13 Cl4 67.2(7) 2 . ? O16 O13 O15 108.4(10) 2 2 ? Cl4 O13 O15 55.8(5) . 2 ? O14 O14 Cl4 62.0(5) 2 . ? O14 O14 O15 101.3(11) 2 2 ? Cl4 O14 O15 55.4(5) . 2 ? Cl4 O15 O13 53.3(4) . 2 ? Cl4 O15 O14 53.9(6) . 2 ? O13 O15 O14 90.9(8) 2 2 ? Cl4 O15 O16 51.3(5) . 2 ? O13 O15 O16 86.7(8) 2 2 ? O14 O15 O16 84.2(8) 2 2 ? O13 O16 Cl4 65.9(7) 2 . ? O13 O16 O15 105.5(10) 2 2 ? Cl4 O16 O15 52.9(5) . 2 ? N19 C37 C38 176.8(18) . . ? _diffrn_measured_fraction_theta_max 0.488 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.488 _refine_diff_density_max 0.704 _refine_diff_density_min -0.643 _refine_diff_density_rms 0.105 # eof data_complex_3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H34 Ag2 N14 O7' _chemical_formula_weight 846.39 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.677(3) _cell_length_b 27.472(6) _cell_length_c 27.311(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.820(4) _cell_angle_gamma 90.00 _cell_volume 10249(4) _cell_formula_units_Z 12 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.646 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5112 _exptl_absorpt_coefficient_mu 1.208 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.561 _exptl_absorpt_correction_T_max 0.710 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart 1k' _diffrn_measurement_method '\w' _diffrn_standards_number 2 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.03 _diffrn_reflns_number 14714 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0243 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 23.30 _reflns_number_total 14714 _reflns_number_gt 10870 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART' _computing_cell_refinement 'SMART' _computing_data_reduction 'SMART' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL Version 5 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+27.6074P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00027(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 14714 _refine_ls_number_parameters 1325 _refine_ls_number_restraints 245 _refine_ls_R_factor_all 0.0906 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.2247 _refine_ls_wR_factor_gt 0.1996 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.051 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.17725(4) 0.43799(2) 0.29287(2) 0.08708(17) Uani 1 d . . . Ag2 Ag 0.10970(5) 0.32783(2) 0.330683(18) 0.08954(17) Uani 1 d . . . Ag3 Ag 0.33565(4) 0.43389(3) 0.81029(3) 0.1003(2) Uani 1 d . . . Ag4 Ag 0.41352(4) 0.381674(18) 0.92012(2) 0.09023(18) Uani 1 d . . . Ag5 Ag 0.35775(6) 0.63673(2) 0.45178(3) 0.1091(2) Uani 1 d . . . Ag6 Ag 0.11100(5) 0.68204(3) 0.42024(2) 0.1068(2) Uani 1 d . . . N1 N -0.0062(4) 0.32003(17) 0.26578(17) 0.0654(13) Uani 1 d . . . N2 N -0.0256(5) 0.31637(19) 0.18518(18) 0.0800(16) Uani 1 d . . . N3 N 0.1980(4) 0.32458(17) 0.25982(19) 0.0717(14) Uani 1 d . . . N4 N 0.3301(3) 0.40425(19) 0.29933(18) 0.0678(14) Uani 1 d . . . N5 N 0.4531(3) 0.5205(2) 0.30923(17) 0.0691(14) Uani 1 d . . . N6 N 0.2951(4) 0.50440(19) 0.30585(19) 0.0714(14) Uani 1 d . . . C1 C -0.1029(5) 0.3169(2) 0.2539(3) 0.0778(19) Uani 1 d . . . H1 H -0.1544 0.3166 0.2767 0.120 Uiso 1 d R . . C2 C -0.1153(6) 0.3149(2) 0.2029(3) 0.089(2) Uani 1 d . . . H2 H -0.1765 0.3129 0.1840 0.120 Uiso 1 d R . . C3 C -0.0062(7) 0.3160(3) 0.1333(3) 0.111(3) Uani 1 d . . . H3A H 0.0637 0.3172 0.1302 0.120 Uiso 1 d R . . H3B H -0.0312 0.2863 0.1189 0.120 Uiso 1 d R . . H3C H -0.0362 0.3433 0.1174 0.120 Uiso 1 d R . . C4 C 0.0400(5) 0.31936(19) 0.2241(2) 0.0646(16) Uani 1 d . . . C5 C 0.1432(5) 0.3229(2) 0.2209(2) 0.0737(18) Uani 1 d . . . H5 H 0.1714 0.3236 0.1894 0.120 Uiso 1 d R . . C6 C 0.3041(5) 0.3270(3) 0.2565(3) 0.090(2) Uani 1 d . . . H6A H 0.3203 0.3447 0.2278 0.120 Uiso 1 d R . . H6B H 0.3301 0.2948 0.2543 0.120 Uiso 1 d R . . C7 C 0.3526(5) 0.3519(3) 0.2995(3) 0.088(2) Uani 1 d . . . H7A H 0.3291 0.3377 0.3285 0.120 Uiso 1 d R . . H7B H 0.4222 0.3476 0.2996 0.120 Uiso 1 d R . . C8 C 0.4008(4) 0.4337(2) 0.3029(2) 0.0678(17) Uani 1 d . . . H8 H 0.4669 0.4217 0.3032 0.120 Uiso 1 d R . . C9 C 0.3840(4) 0.4853(2) 0.3060(2) 0.0635(16) Uani 1 d . . . C10 C 0.5584(4) 0.5147(3) 0.3095(2) 0.085(2) Uani 1 d . . . H10A H 0.5737 0.4805 0.3068 0.120 Uiso 1 d R . . H10B H 0.5841 0.5317 0.2821 0.120 Uiso 1 d R . . H10C H 0.5881 0.5271 0.3394 0.120 Uiso 1 d R . . C11 C 0.4066(5) 0.5631(3) 0.3112(3) 0.084(2) Uani 1 d . . . H11 H 0.4360 0.5950 0.3148 0.120 Uiso 1 d R . . C12 C 0.3088(5) 0.5532(3) 0.3096(3) 0.084(2) Uani 1 d . . . H12 H 0.2575 0.5770 0.3099 0.120 Uiso 1 d R . . N7 N 0.1352(4) 0.26467(19) 0.39387(18) 0.0717(14) Uani 1 d . . . N8 N 0.1420(3) 0.2547(2) 0.47362(18) 0.0726(15) Uani 1 d . . . N9 N 0.1077(4) 0.36634(19) 0.40435(18) 0.0725(15) Uani 1 d . . . N10 N 0.0286(3) 0.43980(17) 0.33081(19) 0.0664(13) Uani 1 d . . . N11 N -0.1055(4) 0.44144(18) 0.2135(2) 0.0827(17) Uani 1 d . . . N12 N 0.0526(4) 0.44201(17) 0.22977(19) 0.0665(14) Uani 1 d . . . C13 C 0.1477(5) 0.2171(3) 0.4048(3) 0.080(2) Uani 1 d . . . H13 H 0.1533 0.1915 0.3810 0.120 Uiso 1 d R . . C14 C 0.1511(5) 0.2108(3) 0.4542(2) 0.083(2) Uani 1 d . . . H14 H 0.1597 0.1801 0.4713 0.120 Uiso 1 d R . . C15 C 0.1390(5) 0.2648(3) 0.5269(2) 0.094(2) Uani 1 d . . . H15A H 0.1475 0.2354 0.5452 0.120 Uiso 1 d R . . H15B H 0.1918 0.2871 0.5363 0.120 Uiso 1 d R . . H15C H 0.0780 0.2800 0.5344 0.120 Uiso 1 d R . . C16 C 0.1316(4) 0.2871(2) 0.4366(2) 0.0641(16) Uani 1 d . . . C17 C 0.1183(4) 0.3387(3) 0.4417(2) 0.0759(19) Uani 1 d . . . H17 H 0.1178 0.3526 0.4738 0.120 Uiso 1 d R . . C18 C 0.0971(6) 0.4184(2) 0.4118(3) 0.089(2) Uani 1 d . . . H18A H 0.1560 0.4341 0.4020 0.120 Uiso 1 d R . . H18B H 0.0903 0.4247 0.4458 0.120 Uiso 1 d R . . C19 C 0.0113(5) 0.4396(3) 0.3822(3) 0.086(2) Uani 1 d . . . H19A H -0.0457 0.4206 0.3876 0.120 Uiso 1 d R . . H19B H -0.0003 0.4724 0.3925 0.120 Uiso 1 d R . . C20 C -0.0448(4) 0.4392(2) 0.3012(3) 0.0727(18) Uani 1 d . . . H20 H -0.1096 0.4383 0.3133 0.120 Uiso 1 d R . . C21 C -0.0323(4) 0.44063(19) 0.2489(2) 0.0671(17) Uani 1 d . . . C22 C -0.2116(5) 0.4396(3) 0.2214(4) 0.114(3) Uani 1 d . . . H22A H -0.2195 0.4395 0.2561 0.120 Uiso 1 d R . . H22B H -0.2440 0.4674 0.2070 0.120 Uiso 1 d R . . H22C H -0.2392 0.4104 0.2072 0.120 Uiso 1 d R . . C23 C -0.0629(6) 0.4423(3) 0.1697(3) 0.091(2) Uani 1 d . . . H23 H -0.0965 0.4422 0.1383 0.120 Uiso 1 d R . . C24 C 0.0342(6) 0.4435(2) 0.1798(3) 0.081(2) Uani 1 d . . . H24 H 0.0839 0.4444 0.1558 0.120 Uiso 1 d R . . N13 N 0.2124(4) 0.4342(2) 0.7449(2) 0.0858(18) Uani 1 d . . . N14 N 0.0517(4) 0.43523(18) 0.7290(3) 0.0888(19) Uani 1 d . . . N15 N 0.1869(4) 0.42981(19) 0.8461(2) 0.0777(16) Uani 1 d . . . N16 N 0.3337(4) 0.45464(17) 0.92844(18) 0.0669(14) Uani 1 d . . . N17 N 0.5634(4) 0.51990(17) 0.94270(16) 0.0683(14) Uani 1 d . . . N18 N 0.5382(4) 0.44135(16) 0.93428(17) 0.0644(13) Uani 1 d . . . C25 C 0.1922(6) 0.4365(3) 0.6959(3) 0.102(3) Uani 1 d . . . H25 H 0.2411 0.4369 0.6723 0.120 Uiso 1 d R . . C26 C 0.0968(6) 0.4366(3) 0.6860(4) 0.108(3) Uani 1 d . . . H26 H 0.0638 0.4381 0.6544 0.120 Uiso 1 d R . . C27 C -0.0532(5) 0.4352(3) 0.7355(4) 0.113(3) Uani 1 d . . . H27A H -0.0866 0.4365 0.7035 0.120 Uiso 1 d R . . H27B H -0.0711 0.4060 0.7518 0.120 Uiso 1 d R . . H27C H -0.0708 0.4630 0.7541 0.120 Uiso 1 d R . . C28 C 0.1246(5) 0.4338(2) 0.7642(3) 0.082(2) Uani 1 d . . . C29 C 0.1132(5) 0.4303(2) 0.8171(3) 0.082(2) Uani 1 d . . . H29 H 0.0488 0.4283 0.8295 0.120 Uiso 1 d R . . C30 C 0.1715(5) 0.4261(3) 0.8994(3) 0.092(2) Uani 1 d . . . H30A H 0.1911 0.3942 0.9104 0.120 Uiso 1 d R . . H30B H 0.1030 0.4296 0.9046 0.120 Uiso 1 d R . . C31 C 0.2285(5) 0.4627(3) 0.9292(3) 0.086(2) Uani 1 d . . . H31A H 0.2133 0.4946 0.9167 0.120 Uiso 1 d R . . H31B H 0.2088 0.4612 0.9624 0.120 Uiso 1 d R . . C32 C 0.3903(5) 0.4909(2) 0.9339(2) 0.0709(18) Uani 1 d . . . H32 H 0.3627 0.5230 0.9357 0.120 Uiso 1 d R . . C33 C 0.4949(4) 0.4848(2) 0.93691(19) 0.0590(15) Uani 1 d . . . C34 C 0.5469(6) 0.5723(2) 0.9465(3) 0.093(2) Uani 1 d . . . H34A H 0.6081 0.5892 0.9504 0.120 Uiso 1 d R . . H34B H 0.5122 0.5833 0.9171 0.120 Uiso 1 d R . . H34C H 0.5083 0.5786 0.9742 0.120 Uiso 1 d R . . C35 C 0.6532(5) 0.4984(3) 0.9444(2) 0.0796(19) Uani 1 d . . . H35 H 0.7154 0.5145 0.9477 0.120 Uiso 1 d R . . C36 C 0.6368(5) 0.4495(2) 0.9393(2) 0.0739(18) Uani 1 d . . . H36 H 0.6863 0.4247 0.9395 0.120 Uiso 1 d R . . N19 N 0.4606(4) 0.49378(19) 0.81470(17) 0.0694(14) Uani 1 d . . . N20 N 0.6202(4) 0.5025(2) 0.81905(17) 0.0724(15) Uani 1 d . . . N21 N 0.4813(4) 0.39224(19) 0.80699(18) 0.0716(14) Uani 1 d . . . N22 N 0.4066(4) 0.31292(19) 0.8704(2) 0.0787(16) Uani 1 d . . . N23 N 0.3958(4) 0.23321(18) 0.9750(2) 0.0804(17) Uani 1 d . . . N24 N 0.4067(4) 0.31273(18) 0.9733(2) 0.0743(15) Uani 1 d . . . C37 C 0.4826(5) 0.5417(2) 0.8188(2) 0.080(2) Uani 1 d . . . H37 H 0.4353 0.5675 0.8195 0.120 Uiso 1 d R . . C38 C 0.5807(5) 0.5470(3) 0.8218(2) 0.081(2) Uani 1 d . . . H38 H 0.6155 0.5773 0.8250 0.120 Uiso 1 d R . . C39 C 0.7273(5) 0.4929(3) 0.8221(3) 0.099(3) Uani 1 d . . . H39A H 0.7375 0.4585 0.8195 0.120 Uiso 1 d R . . H39B H 0.7580 0.5092 0.7958 0.120 Uiso 1 d R . . H39C H 0.7555 0.5044 0.8529 0.120 Uiso 1 d R . . C40 C 0.5470(4) 0.4705(2) 0.8151(2) 0.0670(17) Uani 1 d . . . C41 C 0.5575(5) 0.4182(3) 0.8109(2) 0.0718(18) Uani 1 d . . . H41 H 0.6213 0.4036 0.8112 0.120 Uiso 1 d R . . C42 C 0.4944(6) 0.3395(3) 0.8000(3) 0.095(2) Uani 1 d . . . H42A H 0.5520 0.3290 0.8186 0.120 Uiso 1 d R . . H42B H 0.5034 0.3328 0.7660 0.120 Uiso 1 d R . . C43 C 0.4087(6) 0.3118(3) 0.8172(3) 0.096(2) Uani 1 d . . . H43A H 0.3502 0.3263 0.8028 0.120 Uiso 1 d R . . H43B H 0.4113 0.2786 0.8065 0.120 Uiso 1 d R . . C44 C 0.4006(4) 0.2729(2) 0.8941(3) 0.079(2) Uani 1 d . . . H44 H 0.3966 0.2425 0.8768 0.120 Uiso 1 d R . . C45 C 0.4003(4) 0.2729(2) 0.9468(3) 0.0679(17) Uani 1 d . . . C46 C 0.3878(6) 0.1817(2) 0.9606(4) 0.106(3) Uani 1 d . . . H46A H 0.3863 0.1796 0.9255 0.120 Uiso 1 d R . . H46B H 0.4430 0.1639 0.9742 0.120 Uiso 1 d R . . H46C H 0.3286 0.1682 0.9723 0.120 Uiso 1 d R . . C47 C 0.3995(5) 0.2487(3) 1.0226(3) 0.085(2) Uani 1 d . . . H47 H 0.3976 0.2286 1.0513 0.120 Uiso 1 d R . . C48 C 0.4063(5) 0.2979(3) 1.0203(3) 0.083(2) Uani 1 d . . . H48 H 0.4107 0.3191 1.0483 0.120 Uiso 1 d R . . N25 N 0.4655(4) 0.5724(2) 0.4405(2) 0.0815(16) Uani 1 d . . . N26 N 0.4826(5) 0.4936(2) 0.4369(2) 0.097(2) Uani 1 d . . . N27 N 0.2636(5) 0.56432(19) 0.4467(2) 0.0834(17) Uani 1 d . . . N28 N 0.1210(4) 0.6352(2) 0.4909(2) 0.0764(15) Uani 1 d . . . N29 N 0.1152(3) 0.7425(2) 0.56736(18) 0.0729(15) Uani 1 d . . . N30 N 0.1123(3) 0.73716(19) 0.48645(18) 0.0692(14) Uani 1 d . . . C49 C 0.5625(6) 0.5617(3) 0.4379(3) 0.105(3) Uani 1 d . . . H49 H 0.6154 0.5846 0.4370 0.120 Uiso 1 d R . . C50 C 0.5710(8) 0.5130(3) 0.4352(3) 0.110(3) Uani 1 d . . . H50 H 0.6300 0.4943 0.4332 0.120 Uiso 1 d R . . C51 C 0.4564(9) 0.4408(3) 0.4351(3) 0.140(4) Uani 1 d . . . H51A H 0.5160 0.4227 0.4330 0.120 Uiso 1 d R . . H51B H 0.4245 0.4315 0.4642 0.120 Uiso 1 d R . . H51C H 0.4140 0.4341 0.4068 0.120 Uiso 1 d R . . C52 C 0.4196(6) 0.5309(2) 0.4399(2) 0.0756(19) Uani 1 d . . . C53 C 0.3169(6) 0.5266(2) 0.4438(2) 0.083(2) Uani 1 d . . . H53 H 0.2876 0.4948 0.4444 0.120 Uiso 1 d R . . C54 C 0.1571(6) 0.5588(3) 0.4516(3) 0.103(3) Uani 1 d . . . H54A H 0.1402 0.5248 0.4513 0.120 Uiso 1 d R . . H54B H 0.1248 0.5736 0.4234 0.120 Uiso 1 d R . . C55 C 0.1202(6) 0.5825(3) 0.4956(3) 0.093(2) Uani 1 d . . . H55A H 0.0549 0.5716 0.5009 0.120 Uiso 1 d R . . H55B H 0.1616 0.5730 0.5234 0.120 Uiso 1 d R . . C56 C 0.1283(4) 0.6594(3) 0.5300(2) 0.0745(19) Uani 1 d . . . H56 H 0.1403 0.6431 0.5608 0.120 Uiso 1 d R . . C57 C 0.1202(4) 0.7116(2) 0.5283(2) 0.0643(16) Uani 1 d . . . C58 C 0.1205(5) 0.7288(3) 0.6197(2) 0.094(2) Uani 1 d . . . H58A H 0.1302 0.6944 0.6230 0.120 Uiso 1 d R . . H58B H 0.1742 0.7457 0.6360 0.120 Uiso 1 d R . . H58C H 0.0606 0.7379 0.6341 0.120 Uiso 1 d R . . C59 C 0.1027(4) 0.7876(3) 0.5487(3) 0.083(2) Uani 1 d . . . H59 H 0.0948 0.8169 0.5672 0.120 Uiso 1 d R . . C60 C 0.1012(5) 0.7836(3) 0.5000(3) 0.081(2) Uani 1 d . . . H60 H 0.0948 0.8105 0.4775 0.120 Uiso 1 d R . . N31 N -0.0160(4) 0.6860(2) 0.3585(2) 0.0820(17) Uani 1 d . . . N33 N 0.1861(4) 0.68727(19) 0.34459(19) 0.0759(15) Uani 1 d . . . N32 N -0.0511(5) 0.69331(19) 0.27950(19) 0.0836(17) Uani 1 d . . . N34 N 0.3474(4) 0.71339(18) 0.4182(2) 0.0714(14) Uani 1 d . . . N35 N 0.3533(4) 0.76934(19) 0.5385(2) 0.0821(17) Uani 1 d . . . N36 N 0.3638(3) 0.69145(19) 0.5192(2) 0.0721(15) Uani 1 d . . . C61 C -0.1151(6) 0.6872(3) 0.3497(3) 0.104(3) Uani 1 d . . . H61 H -0.1622 0.6855 0.3746 0.120 Uiso 1 d R . . C62 C -0.1358(6) 0.6914(3) 0.3008(3) 0.096(2) Uani 1 d . . . H62 H -0.1998 0.6927 0.2848 0.120 Uiso 1 d R . . C63 C -0.0421(8) 0.6973(3) 0.2270(3) 0.109(3) Uani 1 d . . . H63A H -0.1063 0.6988 0.2112 0.120 Uiso 1 d R . . H63B H -0.0064 0.7263 0.2197 0.120 Uiso 1 d R . . H63C H -0.0080 0.6694 0.2154 0.120 Uiso 1 d R . . C64 C 0.0212(5) 0.6901(2) 0.3149(2) 0.0695(17) Uani 1 d . . . C65 C 0.1248(5) 0.6906(2) 0.3084(2) 0.0724(18) Uani 1 d . . . H65 H 0.1479 0.6937 0.2759 0.120 Uiso 1 d R . . C66 C 0.2906(5) 0.6880(3) 0.3376(3) 0.095(2) Uani 1 d . . . H66A H 0.3004 0.6935 0.3035 0.120 Uiso 1 d R . . H66B H 0.3177 0.6567 0.3462 0.120 Uiso 1 d R . . C67 C 0.3439(5) 0.7260(3) 0.3667(3) 0.089(2) Uani 1 d . . . H67A H 0.4094 0.7292 0.3560 0.120 Uiso 1 d R . . H67B H 0.3114 0.7568 0.3619 0.120 Uiso 1 d R . . C68 C 0.3484(4) 0.7463(2) 0.4489(3) 0.0736(19) Uani 1 d . . . H68 H 0.3437 0.7795 0.4382 0.120 Uiso 1 d R . . C69 C 0.3545(4) 0.7366(2) 0.5013(3) 0.0734(19) Uani 1 d . . . C70 C 0.3460(6) 0.8224(3) 0.5332(4) 0.106(3) Uani 1 d . . . H70A H 0.3465 0.8369 0.5652 0.120 Uiso 1 d R . . H70B H 0.4007 0.8344 0.5160 0.120 Uiso 1 d R . . H70C H 0.2862 0.8307 0.5153 0.120 Uiso 1 d R . . C71 C 0.3614(5) 0.7443(3) 0.5806(3) 0.093(2) Uani 1 d . . . H71 H 0.3636 0.7577 0.6130 0.120 Uiso 1 d R . . C72 C 0.3665(5) 0.6959(3) 0.5677(3) 0.087(2) Uani 1 d . . . H72 H 0.3713 0.6691 0.5904 0.120 Uiso 1 d R . . N37 N 0.2941(4) 0.5982(2) 0.6456(3) 0.159(4) Uani 1 d DU . . O1 O 0.2322(4) 0.6266(2) 0.6564(3) 0.169(3) Uani 1 d DU . . O2 O 0.3805(4) 0.6046(3) 0.6543(4) 0.189(3) Uani 1 d DU . . O3 O 0.2683(8) 0.5632(3) 0.6203(5) 0.342(7) Uani 1 d DU . . N38 N 0.6018(8) 0.6818(2) 0.3346(2) 0.183(5) Uani 1 d DU . . O4 O 0.6366(10) 0.6912(4) 0.3758(2) 0.305(6) Uani 1 d DU . . O5 O 0.6112(10) 0.7129(3) 0.3029(3) 0.264(5) Uani 1 d DU . . O6 O 0.5958(12) 0.6397(2) 0.3225(4) 0.301(6) Uani 1 d DU . . N39 N 0.2816(4) 0.87549(18) 0.4012(3) 0.196(4) Uani 1 d DU . . O7 O 0.2203(4) 0.8438(2) 0.4067(4) 0.220(4) Uani 1 d DU . . O8 O 0.2542(8) 0.9177(2) 0.4002(14) 0.410(9) Uani 0.50 d PDU . . O9 O 0.3645(5) 0.8675(5) 0.4189(9) 0.309(14) Uani 0.50 d PDU . . O8' O 0.2573(9) 0.9173(2) 0.4079(6) 0.206(6) Uani 0.50 d PDU . . O9' O 0.3361(8) 0.8681(5) 0.3672(4) 0.290(13) Uani 0.50 d PDU . . N40 N 0.1839(5) 0.6381(5) 0.1663(2) 0.108(4) Uani 0.50 d PDU . . N40' N 0.2410(11) 0.6706(3) 0.1857(3) 0.136(6) Uani 0.50 d PDU . . O10 O 0.2131(5) 0.6366(2) 0.20944(16) 0.191(4) Uani 1 d DU . . O11 O 0.2438(5) 0.6365(5) 0.1352(2) 0.117(4) Uani 0.50 d PDU . . O12 O 0.0985(5) 0.6297(6) 0.1545(4) 0.160(5) Uani 0.50 d PDU . . O11' O 0.2577(11) 0.6638(4) 0.1431(2) 0.152(7) Uani 0.50 d PDU . . O12' O 0.2546(12) 0.7106(3) 0.2040(4) 0.175(5) Uani 0.50 d PDU . . N41 N 0.1490(5) 0.4388(3) 0.5478(3) 0.209(6) Uani 1 d DU . . O13 O 0.1092(7) 0.3995(2) 0.5553(5) 0.268(5) Uani 1 d DU . . O14 O 0.2122(5) 0.4386(4) 0.5177(3) 0.242(5) Uani 1 d DU . . O15 O 0.0990(8) 0.4751(3) 0.5517(6) 0.351(7) Uani 1 d DU . . N42 N 0.7941(8) 0.6192(2) 0.9270(3) 0.271(8) Uani 1 d DU . . O16 O 0.7782(9) 0.5963(3) 0.8888(3) 0.253(5) Uani 1 d DU . . O17 O 0.8387(11) 0.5991(4) 0.9608(3) 0.377(7) Uani 1 d DU . . O18 O 0.8021(13) 0.6631(2) 0.9226(5) 0.348(7) Uani 1 d DU . . O1W O 0.4151(14) 0.7089(6) 0.7040(8) 0.166(7) Uani 0.40 d PU . . H1WA H 0.3960 0.7065 0.7442 0.150 Uiso 0.40 d PR . . H1WB H 0.3600 0.7321 0.6985 0.150 Uiso 0.40 d PR . . O2W O 0.6215(18) 0.8042(7) 0.3596(5) 0.168(8) Uani 0.40 d PU . . H2WA H 0.6826 0.7901 0.3540 0.150 Uiso 0.40 d PR . . H2WB H 0.5594 0.8140 0.3464 0.150 Uiso 0.40 d PR . . O3W O 0.7314(16) 0.6428(8) 0.4499(8) 0.198(9) Uani 0.40 d PU . . H3WA H 0.7762 0.6165 0.4586 0.150 Uiso 0.40 d PR . . H3WB H 0.6900 0.6351 0.4225 0.150 Uiso 0.40 d PR . . O4W O 0.451(2) 0.8349(8) 0.3157(11) 0.175(11) Uani 0.30 d PU . . H4WA H 0.5101 0.8307 0.3392 0.150 Uiso 0.30 d PR . . H4WB H 0.4739 0.8384 0.2828 0.150 Uiso 0.30 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0546(3) 0.0985(4) 0.1080(4) 0.0165(3) 0.0030(3) -0.0029(2) Ag2 0.1118(4) 0.1028(4) 0.0545(3) -0.0044(3) 0.0089(3) -0.0231(3) Ag3 0.0543(3) 0.1219(5) 0.1238(5) 0.0088(4) -0.0043(3) -0.0069(3) Ag4 0.1024(4) 0.0543(3) 0.1129(4) -0.0108(3) -0.0063(3) -0.0018(3) Ag5 0.1331(5) 0.0552(3) 0.1380(5) -0.0069(3) -0.0046(4) -0.0058(3) Ag6 0.1232(5) 0.1359(5) 0.0607(3) -0.0077(3) 0.0000(3) 0.0058(4) N1 0.084(3) 0.058(3) 0.055(3) 0.000(2) 0.012(2) -0.011(2) N2 0.109(4) 0.073(3) 0.058(3) -0.003(2) -0.001(3) 0.001(3) N3 0.092(3) 0.056(3) 0.069(3) 0.002(2) 0.024(3) 0.000(2) N4 0.053(3) 0.080(3) 0.070(3) 0.013(2) -0.001(2) 0.003(2) N5 0.055(3) 0.097(4) 0.055(3) -0.003(2) 0.003(2) -0.014(3) N6 0.062(3) 0.077(3) 0.075(3) -0.009(3) 0.003(2) -0.013(2) C1 0.085(4) 0.064(4) 0.084(4) -0.001(3) 0.002(4) -0.009(3) C2 0.108(5) 0.069(4) 0.087(5) 0.001(3) -0.027(4) -0.009(4) C3 0.157(8) 0.116(6) 0.059(4) -0.005(4) -0.006(5) 0.014(6) C4 0.092(4) 0.047(3) 0.054(3) 0.001(2) -0.004(3) -0.005(3) C5 0.108(5) 0.064(3) 0.050(3) 0.001(3) 0.019(3) -0.001(3) C6 0.087(4) 0.080(4) 0.107(5) 0.014(4) 0.035(4) 0.015(4) C7 0.080(4) 0.084(4) 0.101(5) 0.019(4) 0.002(4) 0.013(4) C8 0.052(3) 0.096(4) 0.055(3) 0.012(3) -0.002(3) 0.005(3) C9 0.050(3) 0.091(4) 0.049(3) 0.006(3) 0.001(2) -0.006(3) C10 0.061(4) 0.120(5) 0.076(4) 0.001(4) 0.004(3) -0.018(4) C11 0.080(4) 0.093(5) 0.078(4) -0.014(4) -0.004(3) -0.023(4) C12 0.063(4) 0.090(5) 0.099(5) -0.012(4) -0.002(3) 0.001(3) N7 0.065(3) 0.081(3) 0.069(3) 0.011(3) 0.005(2) 0.004(3) N8 0.057(3) 0.099(4) 0.062(3) 0.008(3) 0.005(2) 0.003(3) N9 0.076(3) 0.082(3) 0.059(3) -0.005(3) -0.002(2) -0.013(3) N10 0.060(3) 0.060(3) 0.080(3) 0.000(2) 0.014(2) -0.008(2) N11 0.062(3) 0.058(3) 0.125(5) 0.003(3) -0.027(3) 0.000(2) N12 0.064(3) 0.060(3) 0.075(3) 0.002(2) 0.001(2) -0.010(2) C13 0.073(4) 0.082(4) 0.084(4) 0.004(3) 0.004(3) 0.015(3) C14 0.064(4) 0.108(5) 0.077(4) 0.030(4) 0.000(3) 0.008(4) C15 0.075(4) 0.151(7) 0.055(4) 0.015(4) -0.004(3) 0.010(4) C16 0.064(3) 0.081(4) 0.047(3) 0.003(3) 0.001(3) -0.006(3) C17 0.062(3) 0.112(5) 0.054(3) -0.008(3) 0.002(3) -0.011(3) C18 0.118(5) 0.075(4) 0.076(4) -0.024(3) 0.013(4) -0.021(4) C19 0.087(4) 0.075(4) 0.099(5) -0.009(4) 0.023(4) 0.000(3) C20 0.057(3) 0.052(3) 0.111(5) 0.002(3) 0.024(3) -0.006(3) C21 0.059(3) 0.046(3) 0.096(4) 0.007(3) 0.007(3) -0.008(2) C22 0.067(4) 0.094(5) 0.178(9) -0.007(5) -0.022(5) 0.003(4) C23 0.095(5) 0.075(4) 0.100(5) 0.010(4) -0.034(4) -0.011(4) C24 0.096(5) 0.064(4) 0.083(4) 0.008(3) -0.006(4) -0.007(3) N13 0.063(3) 0.095(4) 0.098(4) -0.016(3) -0.014(3) -0.011(3) N14 0.063(3) 0.055(3) 0.145(5) 0.004(3) -0.036(3) -0.004(2) N15 0.055(3) 0.073(3) 0.105(4) -0.003(3) -0.003(3) -0.006(2) N16 0.067(3) 0.061(3) 0.073(3) -0.006(2) 0.007(2) 0.006(2) N17 0.098(4) 0.060(3) 0.047(2) -0.001(2) 0.006(2) -0.017(3) N18 0.077(3) 0.053(3) 0.063(3) 0.002(2) 0.001(2) -0.001(2) C25 0.091(5) 0.104(6) 0.110(6) -0.014(5) -0.020(5) -0.012(4) C26 0.109(6) 0.088(5) 0.121(6) 0.000(5) -0.046(5) -0.019(4) C27 0.081(5) 0.072(4) 0.181(9) 0.003(5) -0.041(5) -0.002(4) C28 0.062(4) 0.053(3) 0.130(6) -0.011(3) -0.020(4) -0.003(3) C29 0.055(3) 0.068(4) 0.121(6) -0.005(4) -0.002(4) -0.011(3) C30 0.068(4) 0.090(5) 0.120(6) 0.008(4) 0.024(4) -0.007(4) C31 0.088(4) 0.085(4) 0.088(4) 0.001(4) 0.022(4) 0.013(4) C32 0.098(4) 0.051(3) 0.064(4) 0.000(3) 0.008(3) 0.007(3) C33 0.075(3) 0.058(3) 0.043(3) 0.001(2) 0.000(3) 0.000(3) C34 0.151(7) 0.065(4) 0.065(4) -0.004(3) 0.016(4) -0.021(4) C35 0.086(4) 0.090(4) 0.063(4) -0.001(3) 0.005(3) -0.024(4) C36 0.077(4) 0.079(4) 0.065(4) -0.001(3) -0.001(3) -0.006(3) N19 0.068(3) 0.083(3) 0.057(3) 0.003(2) 0.002(2) -0.005(3) N20 0.069(3) 0.093(4) 0.055(3) 0.002(3) 0.005(2) -0.017(3) N21 0.073(3) 0.081(3) 0.061(3) -0.008(2) 0.000(2) 0.002(3) N22 0.078(3) 0.065(3) 0.092(4) -0.020(3) 0.004(3) -0.007(3) N23 0.060(3) 0.056(3) 0.125(5) 0.010(3) 0.003(3) 0.001(2) N24 0.064(3) 0.066(3) 0.093(4) 0.000(3) 0.011(3) -0.001(2) C37 0.098(5) 0.075(4) 0.067(4) 0.007(3) 0.002(3) -0.005(4) C38 0.087(4) 0.097(5) 0.060(4) 0.005(3) -0.001(3) -0.038(4) C39 0.063(4) 0.150(7) 0.085(5) -0.005(5) 0.018(3) -0.031(4) C40 0.061(3) 0.090(4) 0.050(3) 0.003(3) 0.005(3) -0.009(3) C41 0.063(3) 0.093(4) 0.059(3) -0.004(3) -0.001(3) -0.004(3) C42 0.102(5) 0.097(5) 0.086(5) -0.023(4) 0.010(4) 0.003(4) C43 0.115(6) 0.073(4) 0.099(5) -0.022(4) 0.001(4) -0.015(4) C44 0.065(4) 0.052(3) 0.120(5) -0.016(3) 0.002(4) -0.007(3) C45 0.051(3) 0.058(3) 0.095(4) -0.001(3) 0.006(3) -0.003(3) C46 0.081(5) 0.060(4) 0.178(8) -0.007(5) 0.000(5) 0.003(3) C47 0.060(3) 0.076(4) 0.120(6) 0.024(4) 0.015(4) 0.004(3) C48 0.069(4) 0.085(4) 0.097(5) 0.004(4) 0.025(3) 0.001(3) N25 0.091(4) 0.083(3) 0.070(3) -0.006(3) -0.001(3) 0.013(3) N26 0.142(5) 0.085(4) 0.062(3) -0.007(3) 0.001(3) 0.027(4) N27 0.102(4) 0.065(3) 0.083(4) -0.009(3) 0.006(3) -0.016(3) N28 0.062(3) 0.089(3) 0.079(3) 0.004(3) 0.003(3) -0.012(3) N29 0.051(2) 0.109(4) 0.059(3) -0.013(3) 0.006(2) -0.012(3) N30 0.060(3) 0.080(3) 0.068(3) -0.008(3) 0.006(2) 0.000(2) C49 0.099(5) 0.135(7) 0.079(5) -0.024(5) 0.001(4) 0.019(5) C50 0.144(7) 0.112(6) 0.076(5) -0.019(4) 0.007(5) 0.040(6) C51 0.257(13) 0.073(5) 0.090(6) -0.001(4) 0.008(7) 0.034(6) C52 0.114(5) 0.052(3) 0.061(3) -0.007(3) 0.001(3) 0.007(3) C53 0.128(6) 0.053(3) 0.066(4) -0.010(3) 0.001(4) -0.005(4) C54 0.100(5) 0.078(4) 0.132(7) -0.012(4) -0.001(5) -0.028(4) C55 0.096(5) 0.083(4) 0.101(5) -0.005(4) 0.024(4) -0.026(4) C56 0.056(3) 0.105(5) 0.062(4) 0.002(3) 0.003(3) -0.019(3) C57 0.042(3) 0.089(4) 0.062(3) -0.004(3) 0.006(2) -0.010(3) C58 0.086(5) 0.132(6) 0.064(4) -0.017(4) 0.007(3) -0.013(4) C59 0.054(3) 0.097(5) 0.100(5) -0.022(4) 0.007(3) 0.000(3) C60 0.068(4) 0.101(5) 0.074(4) -0.005(4) 0.002(3) 0.010(4) N31 0.081(3) 0.098(4) 0.067(3) -0.012(3) 0.001(3) -0.009(3) N33 0.083(3) 0.076(3) 0.069(3) -0.007(3) 0.015(3) -0.006(3) N32 0.123(5) 0.066(3) 0.060(3) -0.005(2) -0.013(3) 0.001(3) N34 0.066(3) 0.057(3) 0.090(4) -0.004(3) 0.004(3) -0.002(2) N35 0.052(3) 0.073(3) 0.123(4) -0.028(3) 0.015(3) -0.007(2) N36 0.055(3) 0.070(3) 0.091(4) -0.004(3) 0.004(3) -0.010(2) C61 0.075(4) 0.133(6) 0.103(6) -0.028(5) 0.006(4) -0.019(4) C62 0.096(5) 0.105(5) 0.085(5) -0.010(4) -0.024(4) -0.002(4) C63 0.183(8) 0.068(4) 0.074(5) 0.001(4) -0.019(5) 0.003(5) C64 0.093(4) 0.056(3) 0.060(4) -0.005(3) 0.003(3) -0.005(3) C65 0.104(5) 0.058(3) 0.057(3) -0.007(3) 0.010(3) -0.001(3) C66 0.094(5) 0.105(5) 0.089(5) 0.000(4) 0.035(4) 0.006(4) C67 0.076(4) 0.084(4) 0.107(5) 0.013(4) 0.014(4) -0.007(4) C68 0.057(3) 0.053(3) 0.111(5) 0.004(3) 0.003(3) 0.001(3) C69 0.049(3) 0.062(3) 0.110(5) -0.008(3) 0.010(3) -0.007(3) C70 0.080(4) 0.081(5) 0.158(7) -0.029(5) 0.023(5) -0.008(4) C71 0.063(4) 0.119(6) 0.097(5) -0.016(4) 0.005(4) -0.022(4) C72 0.067(4) 0.096(5) 0.098(5) 0.003(4) 0.012(4) -0.019(4) N37 0.088(4) 0.111(5) 0.281(11) 0.039(6) 0.047(6) 0.022(4) O1 0.157(5) 0.157(5) 0.197(6) 0.013(5) 0.046(5) 0.022(4) O2 0.161(5) 0.180(6) 0.223(6) 0.039(5) -0.023(5) 0.024(5) O3 0.344(9) 0.330(9) 0.350(10) -0.036(7) 0.010(7) 0.004(7) N38 0.188(10) 0.222(11) 0.138(8) -0.051(7) -0.006(7) 0.023(8) O4 0.306(9) 0.327(9) 0.282(9) -0.022(7) 0.020(7) -0.001(7) O5 0.274(8) 0.263(8) 0.253(8) 0.003(7) -0.002(7) -0.015(7) O6 0.310(9) 0.284(9) 0.307(9) -0.008(7) 0.006(7) -0.031(7) N39 0.157(7) 0.134(6) 0.289(11) 0.112(7) -0.085(7) -0.042(6) O7 0.215(7) 0.221(7) 0.223(7) 0.023(6) -0.010(6) -0.020(6) O8 0.407(11) 0.405(11) 0.417(12) -0.006(8) 0.004(8) 0.000(8) O9 0.26(2) 0.31(3) 0.34(3) 0.09(2) -0.12(2) -0.06(2) O8' 0.201(9) 0.185(9) 0.227(9) -0.009(7) -0.036(7) 0.000(7) O9' 0.205(19) 0.43(3) 0.24(2) 0.09(2) 0.070(17) -0.04(2) N40 0.101(8) 0.141(10) 0.084(7) 0.055(7) 0.032(7) 0.028(8) N40' 0.158(14) 0.136(12) 0.116(11) 0.029(10) 0.012(10) -0.015(11) O10 0.251(9) 0.166(7) 0.164(6) -0.003(6) 0.098(6) -0.007(7) O11 0.110(7) 0.136(9) 0.108(8) 0.016(7) 0.038(7) 0.037(7) O12 0.140(7) 0.183(8) 0.158(8) 0.041(6) 0.029(6) 0.009(6) O11' 0.173(13) 0.194(16) 0.093(9) -0.006(9) 0.028(9) 0.045(11) O12' 0.171(8) 0.182(8) 0.173(8) 0.011(7) 0.013(7) 0.006(7) N41 0.155(9) 0.323(17) 0.146(8) 0.016(10) -0.032(7) 0.007(10) O13 0.283(8) 0.260(8) 0.260(8) 0.024(7) 0.022(7) -0.013(7) O14 0.214(7) 0.285(8) 0.224(7) 0.030(6) -0.025(6) -0.030(6) O15 0.355(9) 0.335(9) 0.362(10) -0.009(7) 0.024(7) -0.009(7) N42 0.159(9) 0.157(9) 0.50(2) -0.062(13) 0.068(13) -0.052(8) O16 0.251(8) 0.248(8) 0.262(8) -0.051(6) 0.032(6) -0.047(6) O17 0.390(10) 0.371(10) 0.369(10) 0.020(7) 0.002(7) -0.006(7) O18 0.347(9) 0.341(9) 0.358(10) -0.025(7) 0.042(7) -0.010(7) O1W 0.156(13) 0.121(11) 0.214(17) -0.044(12) -0.064(12) 0.040(10) O2W 0.26(2) 0.193(16) 0.050(7) 0.011(9) 0.028(10) 0.009(15) O3W 0.222(17) 0.202(16) 0.172(16) -0.068(13) 0.043(14) -0.110(14) O4W 0.21(2) 0.100(13) 0.22(2) 0.055(14) 0.027(19) -0.013(15) _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 N4 2.286(5) . yes Ag1 N10 2.327(5) . yes Ag1 N12 2.367(5) . yes Ag1 N6 2.449(5) . yes Ag1 Ag2 3.3424(10) . yes Ag2 N9 2.274(5) . yes Ag2 N1 2.329(5) . yes Ag2 N3 2.333(5) . yes Ag2 N7 2.460(5) . yes Ag3 N15 2.303(5) . yes Ag3 N21 2.303(5) . yes Ag3 N19 2.371(5) . yes Ag3 N13 2.394(6) . yes Ag4 N16 2.299(5) . yes Ag4 N22 2.326(5) . yes Ag4 N18 2.383(5) . yes Ag4 N24 2.391(5) . yes Ag5 N34 2.299(5) . yes Ag5 N25 2.331(6) . yes Ag5 N27 2.370(5) . yes Ag5 N36 2.374(5) . yes Ag6 N28 2.318(5) . yes Ag6 N33 2.356(5) . yes Ag6 N30 2.358(5) . yes Ag6 N31 2.363(6) . yes N1 C4 1.330(8) . ? N1 C1 1.348(8) . ? N2 C2 1.342(10) . ? N2 C4 1.358(8) . ? N2 C3 1.455(9) . ? N3 C5 1.271(8) . ? N3 C6 1.460(9) . ? N4 C8 1.261(8) . ? N4 C7 1.471(9) . ? N5 C11 1.336(9) . ? N5 C9 1.352(8) . ? N5 C10 1.449(8) . ? N6 C9 1.324(7) . ? N6 C12 1.357(9) . ? C1 C2 1.397(10) . ? C4 C5 1.421(9) . ? C6 C7 1.487(11) . ? C8 C9 1.439(9) . ? C11 C12 1.363(10) . ? N7 C16 1.324(8) . ? N7 C13 1.349(8) . ? N8 C14 1.326(9) . ? N8 C16 1.350(8) . ? N8 C15 1.484(8) . ? N9 C17 1.274(8) . ? N9 C18 1.453(9) . ? N10 C20 1.257(8) . ? N10 C19 1.435(9) . ? N11 C23 1.357(10) . ? N11 C21 1.358(8) . ? N11 C22 1.478(9) . ? N12 C21 1.297(8) . ? N12 C24 1.376(9) . ? C13 C14 1.357(9) . ? C16 C17 1.435(10) . ? C18 C19 1.509(10) . ? C20 C21 1.448(10) . ? C23 C24 1.343(10) . ? N13 C28 1.335(9) . ? N13 C25 1.354(10) . ? N14 C28 1.352(9) . ? N14 C26 1.354(11) . ? N14 C27 1.455(9) . ? N15 C29 1.251(8) . ? N15 C30 1.486(10) . ? N16 C32 1.266(8) . ? N16 C31 1.456(8) . ? N17 C33 1.349(7) . ? N17 C35 1.362(9) . ? N17 C34 1.461(8) . ? N18 C33 1.335(7) . ? N18 C36 1.367(8) . ? C25 C26 1.319(11) . ? C28 C29 1.464(11) . ? C30 C31 1.489(10) . ? C32 C33 1.439(9) . ? C35 C36 1.368(9) . ? N19 C40 1.343(8) . ? N19 C37 1.355(8) . ? N20 C40 1.332(8) . ? N20 C38 1.340(9) . ? N20 C39 1.488(8) . ? N21 C41 1.264(8) . ? N21 C42 1.473(9) . ? N22 C44 1.281(8) . ? N22 C43 1.455(9) . ? N23 C45 1.338(8) . ? N23 C47 1.365(10) . ? N23 C46 1.471(9) . ? N24 C45 1.313(8) . ? N24 C48 1.348(9) . ? C37 C38 1.348(10) . ? C40 C41 1.449(9) . ? C42 C43 1.493(11) . ? C44 C45 1.438(10) . ? C47 C48 1.356(10) . ? N25 C52 1.302(9) . ? N25 C49 1.365(10) . ? N26 C50 1.325(12) . ? N26 C52 1.344(9) . ? N26 C51 1.492(10) . ? N27 C53 1.272(9) . ? N27 C54 1.478(10) . ? N28 C56 1.259(8) . ? N28 C55 1.455(9) . ? N29 C59 1.346(9) . ? N29 C57 1.369(8) . ? N29 C58 1.476(8) . ? N30 C60 1.340(9) . ? N30 C57 1.341(8) . ? C49 C50 1.346(12) . ? C52 C53 1.419(11) . ? C54 C55 1.478(11) . ? C56 C57 1.438(10) . ? C59 C60 1.334(10) . ? N31 C64 1.323(8) . ? N31 C61 1.366(9) . ? N33 C65 1.267(8) . ? N33 C66 1.451(9) . ? N32 C62 1.322(10) . ? N32 C64 1.351(8) . ? N32 C63 1.448(9) . ? N34 C68 1.234(8) . ? N34 C67 1.447(9) . ? N35 C71 1.340(10) . ? N35 C69 1.357(9) . ? N35 C70 1.468(9) . ? N36 C72 1.331(9) . ? N36 C69 1.336(8) . ? C61 C62 1.355(11) . ? C64 C65 1.438(10) . ? C66 C67 1.484(11) . ? C68 C69 1.453(10) . ? C71 C72 1.378(11) . ? N37 O1 1.197(6) . ? N37 O2 1.206(6) . ? N37 O3 1.227(7) . ? N38 O6 1.203(7) . ? N38 O4 1.227(7) . ? N38 O5 1.228(7) . ? N39 O8' 1.212(7) . ? N39 O8 1.218(7) . ? N39 O7 1.222(6) . ? N39 O9 1.231(8) . ? N39 O9' 1.236(8) . ? O9 O9' 1.45(3) . ? N40 O11 1.209(7) . ? N40 O12 1.218(7) . ? N40 O10 1.226(7) . ? N40 N40' 1.283(14) . ? N40 O11' 1.407(14) . ? N40' O10 1.210(7) . ? N40' O11' 1.211(7) . ? N40' O12' 1.217(7) . ? N40' O11 1.669(12) . ? O11 O11' 0.802(16) . ? N41 O15 1.216(7) . ? N41 O14 1.223(8) . ? N41 O13 1.229(7) . ? N42 O17 1.215(8) . ? N42 O18 1.218(7) . ? N42 O16 1.227(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 Ag1 N10 142.19(18) . . yes N4 Ag1 N12 134.32(18) . . yes N10 Ag1 N12 73.10(18) . . yes N4 Ag1 N6 72.42(18) . . yes N10 Ag1 N6 120.18(17) . . yes N12 Ag1 N6 121.08(17) . . yes N4 Ag1 Ag2 82.80(13) . . yes N10 Ag1 Ag2 67.73(12) . . yes N12 Ag1 Ag2 93.84(11) . . yes N6 Ag1 Ag2 145.07(12) . . yes N9 Ag2 N1 132.73(18) . . yes N9 Ag2 N3 141.35(18) . . yes N1 Ag2 N3 74.09(18) . . yes N9 Ag2 N7 73.44(18) . . yes N1 Ag2 N7 122.47(17) . . yes N3 Ag2 N7 119.57(17) . . yes N9 Ag2 Ag1 82.40(13) . . yes N1 Ag2 Ag1 92.08(11) . . yes N3 Ag2 Ag1 67.43(12) . . yes N7 Ag2 Ag1 145.43(12) . . yes N15 Ag3 N21 140.92(19) . . yes N15 Ag3 N19 131.43(18) . . yes N21 Ag3 N19 73.99(18) . . yes N15 Ag3 N13 73.3(2) . . yes N21 Ag3 N13 123.47(19) . . yes N19 Ag3 N13 120.95(19) . . yes N16 Ag4 N22 139.45(19) . . yes N16 Ag4 N18 73.94(17) . . yes N22 Ag4 N18 131.43(18) . . yes N16 Ag4 N24 126.72(18) . . yes N22 Ag4 N24 73.1(2) . . yes N18 Ag4 N24 119.69(17) . . yes N34 Ag5 N25 132.0(2) . . yes N34 Ag5 N27 136.3(2) . . yes N25 Ag5 N27 72.6(2) . . yes N34 Ag5 N36 74.23(19) . . yes N25 Ag5 N36 125.73(19) . . yes N27 Ag5 N36 125.10(19) . . yes N28 Ag6 N33 138.90(19) . . yes N28 Ag6 N30 73.74(19) . . yes N33 Ag6 N30 130.24(18) . . yes N28 Ag6 N31 129.09(19) . . yes N33 Ag6 N31 73.04(19) . . yes N30 Ag6 N31 119.70(19) . . yes C4 N1 C1 107.1(5) . . ? C4 N1 Ag2 108.6(4) . . ? C1 N1 Ag2 144.3(4) . . ? C2 N2 C4 107.5(5) . . ? C2 N2 C3 124.4(7) . . ? C4 N2 C3 128.1(7) . . ? C5 N3 C6 119.8(6) . . ? C5 N3 Ag2 112.8(4) . . yes C6 N3 Ag2 127.3(4) . . yes C8 N4 C7 117.9(5) . . ? C8 N4 Ag1 116.2(4) . . yes C7 N4 Ag1 126.0(4) . . ? C11 N5 C9 107.3(5) . . ? C11 N5 C10 124.9(6) . . ? C9 N5 C10 127.8(6) . . ? C9 N6 C12 105.5(5) . . ? C9 N6 Ag1 107.6(4) . . yes C12 N6 Ag1 146.6(4) . . yes N1 C1 C2 108.2(6) . . ? N2 C2 C1 106.9(6) . . ? N1 C4 N2 110.3(6) . . ? N1 C4 C5 124.5(5) . . ? N2 C4 C5 125.2(6) . . ? N3 C5 C4 119.9(6) . . ? N3 C6 C7 112.3(6) . . ? N4 C7 C6 111.2(6) . . ? N4 C8 C9 120.8(5) . . ? N6 C9 N5 110.8(6) . . ? N6 C9 C8 122.7(5) . . ? N5 C9 C8 126.5(5) . . ? N5 C11 C12 107.0(6) . . ? N6 C12 C11 109.4(6) . . ? C16 N7 C13 105.4(5) . . ? C16 N7 Ag2 106.2(4) . . yes C13 N7 Ag2 148.3(4) . . yes C14 N8 C16 108.0(5) . . ? C14 N8 C15 124.8(6) . . ? C16 N8 C15 127.2(6) . . ? C17 N9 C18 118.9(6) . . ? C17 N9 Ag2 115.1(5) . . yes C18 N9 Ag2 126.0(4) . . yes C20 N10 C19 117.6(5) . . ? C20 N10 Ag1 113.7(4) . . yes C19 N10 Ag1 128.7(4) . . yes C23 N11 C21 107.2(6) . . ? C23 N11 C22 126.6(7) . . ? C21 N11 C22 126.1(7) . . ? C21 N12 C24 106.1(6) . . ? C21 N12 Ag1 109.4(4) . . yes C24 N12 Ag1 144.4(5) . . yes N7 C13 C14 110.0(6) . . ? N8 C14 C13 106.4(6) . . ? N7 C16 N8 110.2(6) . . ? N7 C16 C17 123.8(5) . . ? N8 C16 C17 126.0(5) . . ? N9 C17 C16 121.4(6) . . ? N9 C18 C19 112.6(6) . . ? N10 C19 C18 111.4(6) . . ? N10 C20 C21 120.3(6) . . ? N12 C21 N11 110.8(6) . . ? N12 C21 C20 123.4(6) . . ? N11 C21 C20 125.8(6) . . ? C24 C23 N11 106.4(7) . . ? C23 C24 N12 109.5(7) . . ? C28 N13 C25 104.2(6) . . ? C28 N13 Ag3 108.7(5) . . yes C25 N13 Ag3 147.0(5) . . yes C28 N14 C26 105.5(6) . . ? C28 N14 C27 127.6(7) . . ? C26 N14 C27 126.9(7) . . ? C29 N15 C30 118.2(6) . . ? C29 N15 Ag3 115.6(5) . . yes C30 N15 Ag3 126.2(4) . . yes C32 N16 C31 118.5(5) . . ? C32 N16 Ag4 114.0(4) . . yes C31 N16 Ag4 127.4(4) . . yes C33 N17 C35 108.3(5) . . ? C33 N17 C34 127.2(6) . . ? C35 N17 C34 124.5(6) . . ? C33 N18 C36 106.6(5) . . ? C33 N18 Ag4 107.9(4) . . yes C36 N18 Ag4 145.4(4) . . yes C26 C25 N13 110.8(8) . . ? C25 C26 N14 108.0(8) . . ? N13 C28 N14 111.4(7) . . ? N13 C28 C29 122.1(6) . . ? N14 C28 C29 126.4(6) . . ? N15 C29 C28 120.2(6) . . ? N15 C30 C31 113.1(6) . . ? N16 C31 C30 112.4(6) . . ? N16 C32 C33 121.0(5) . . ? N18 C33 N17 109.8(5) . . ? N18 C33 C32 122.9(5) . . ? N17 C33 C32 127.3(5) . . ? N17 C35 C36 106.2(6) . . ? N18 C36 C35 109.1(6) . . ? C40 N19 C37 105.7(5) . . ? C40 N19 Ag3 107.6(4) . . yes C37 N19 Ag3 146.7(5) . . yes C40 N20 C38 107.7(5) . . ? C40 N20 C39 128.5(6) . . ? C38 N20 C39 123.8(6) . . ? C41 N21 C42 117.5(6) . . ? C41 N21 Ag3 115.3(4) . . yes C42 N21 Ag3 127.2(4) . . yes C44 N22 C43 119.5(6) . . ? C44 N22 Ag4 113.7(5) . . yes C43 N22 Ag4 126.8(4) . . yes C45 N23 C47 107.1(5) . . ? C45 N23 C46 129.2(7) . . ? C47 N23 C46 123.6(6) . . ? C45 N24 C48 105.6(6) . . ? C45 N24 Ag4 109.3(4) . . yes C48 N24 Ag4 145.1(5) . . yes C38 C37 N19 109.0(6) . . ? N20 C38 C37 107.5(6) . . ? N20 C40 N19 110.1(6) . . ? N20 C40 C41 125.7(6) . . ? N19 C40 C41 124.2(6) . . ? N21 C41 C40 118.8(6) . . ? N21 C42 C43 111.0(6) . . ? N22 C43 C42 111.0(6) . . ? N22 C44 C45 120.7(6) . . ? N24 C45 N23 111.4(6) . . ? N24 C45 C44 123.1(6) . . ? N23 C45 C44 125.4(6) . . ? C48 C47 N23 105.4(6) . . ? N24 C48 C47 110.4(7) . . ? C52 N25 C49 106.3(6) . . ? C52 N25 Ag5 111.0(5) . . yes C49 N25 Ag5 142.5(5) . . yes C50 N26 C52 106.4(7) . . ? C50 N26 C51 127.5(8) . . ? C52 N26 C51 126.1(8) . . ? C53 N27 C54 119.5(6) . . ? C53 N27 Ag5 112.1(5) . . yes C54 N27 Ag5 128.1(4) . . yes C56 N28 C55 116.9(6) . . ? C56 N28 Ag6 114.4(5) . . yes C55 N28 Ag6 128.7(5) . . yes C59 N29 C57 106.6(5) . . ? C59 N29 C58 126.9(6) . . ? C57 N29 C58 126.5(6) . . ? C60 N30 C57 105.6(5) . . ? C60 N30 Ag6 145.8(4) . . yes C57 N30 Ag6 108.3(4) . . yes C50 C49 N25 107.7(8) . . ? N26 C50 C49 108.5(8) . . ? N25 C52 N26 111.1(7) . . ? N25 C52 C53 123.4(6) . . ? N26 C52 C53 125.5(6) . . ? N27 C53 C52 120.6(6) . . ? N27 C54 C55 113.9(6) . . ? N28 C55 C54 111.3(6) . . ? N28 C56 C57 119.7(6) . . ? N30 C57 N29 109.6(6) . . ? N30 C57 C56 123.6(6) . . ? N29 C57 C56 126.8(6) . . ? C60 C59 N29 107.4(6) . . ? C59 C60 N30 110.9(7) . . ? C64 N31 C61 105.1(6) . . ? C64 N31 Ag6 110.2(4) . . yes C61 N31 Ag6 144.7(5) . . yes C65 N33 C66 120.9(6) . . ? C65 N33 Ag6 112.9(5) . . yes C66 N33 Ag6 126.2(4) . . yes C62 N32 C64 108.0(6) . . ? C62 N32 C63 123.9(7) . . ? C64 N32 C63 128.1(7) . . ? C68 N34 C67 118.9(6) . . ? C68 N34 Ag5 113.7(5) . . yes C67 N34 Ag5 127.3(4) . . yes C71 N35 C69 107.3(6) . . ? C71 N35 C70 126.6(7) . . ? C69 N35 C70 126.1(7) . . ? C72 N36 C69 106.1(6) . . ? C72 N36 Ag5 145.9(5) . . yes C69 N36 Ag5 107.8(4) . . yes C62 C61 N31 109.4(7) . . ? N32 C62 C61 107.0(7) . . ? N31 C64 N32 110.5(6) . . ? N31 C64 C65 122.5(6) . . ? N32 C64 C65 127.0(6) . . ? N33 C65 C64 121.4(6) . . ? N33 C66 C67 113.6(6) . . ? N34 C67 C66 110.0(6) . . ? N34 C68 C69 122.2(6) . . ? N36 C69 N35 110.3(6) . . ? N36 C69 C68 122.0(6) . . ? N35 C69 C68 127.7(6) . . ? N35 C71 C72 106.3(7) . . ? N36 C72 C71 110.0(7) . . ? O1 N37 O2 123.8(7) . . ? O1 N37 O3 117.5(7) . . ? O2 N37 O3 118.3(7) . . ? O6 N38 O4 118.2(8) . . ? O6 N38 O5 118.8(8) . . ? O4 N38 O5 116.7(8) . . ? O8' N39 O8 10(2) . . ? O8' N39 O7 117.5(7) . . ? O8 N39 O7 117.9(8) . . ? O8' N39 O9 111.4(11) . . ? O8 N39 O9 117.1(9) . . ? O7 N39 O9 116.7(8) . . ? O8' N39 O9' 116.6(8) . . ? O8 N39 O9' 109.5(18) . . ? O7 N39 O9' 114.8(8) . . ? O9 N39 O9' 71.8(14) . . ? N39 O9 O9' 54.3(8) . . ? N39 O9' O9 53.9(7) . . ? O11 N40 O12 118.8(8) . . ? O11 N40 O10 118.3(7) . . ? O12 N40 O10 120.6(7) . . ? O11 N40 N40' 84.0(8) . . ? O12 N40 N40' 142.9(14) . . ? O10 N40 N40' 57.6(5) . . ? O11 N40 O11' 34.6(7) . . ? O12 N40 O11' 132.5(10) . . ? O10 N40 O11' 104.0(7) . . ? N40' N40 O11' 53.2(6) . . ? O10 N40' O11' 118.4(7) . . ? O10 N40' O12' 121.5(8) . . ? O11' N40' O12' 120.1(8) . . ? O10 N40' N40 58.8(6) . . ? O11' N40' N40 68.6(8) . . ? O12' N40' N40 151.0(16) . . ? O10 N40' O11 91.7(6) . . ? O11' N40' O11 26.7(6) . . ? O12' N40' O11 146.9(8) . . ? N40 N40' O11 46.1(4) . . ? N40' O10 N40 63.6(8) . . ? O11' O11 N40 86.3(12) . . ? O11' O11 N40' 42.8(6) . . ? N40 O11 N40' 49.9(7) . . ? O11 O11' N40' 110.5(10) . . ? O11 O11' N40 59.0(9) . . ? N40' O11' N40 58.1(7) . . ? O15 N41 O14 118.8(9) . . ? O15 N41 O13 116.7(8) . . ? O14 N41 O13 116.1(8) . . ? O17 N42 O18 118.7(9) . . ? O17 N42 O16 118.3(8) . . ? O18 N42 O16 115.9(8) . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 23.30 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 1.002 _refine_diff_density_min -0.779 _refine_diff_density_rms 0.122 # eof data_complex_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H36 Ag3 F9 N12 O9 S3' _chemical_formula_weight 1287.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting MONOCINIC _symmetry_space_group_name_H-M 'C 2/c' 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 24.535(6) _cell_length_b 14.760(4) _cell_length_c 13.575(2) _cell_angle_alpha 90.00 _cell_angle_beta 116.300(10) _cell_angle_gamma 90.00 _cell_volume 4407.1(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.940 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2544 _exptl_absorpt_coefficient_mu 1.563 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.724 _exptl_absorpt_correction_T_max 0.858 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens R3m' _diffrn_standards_number 2 _diffrn_standards_interval_count 118 _diffrn_standards_decay_% none _diffrn_reflns_number 4460 _diffrn_reflns_av_R_equivalents 0.0208 _diffrn_reflns_av_sigmaI/netI 0.0427 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 26.01 _reflns_number_total 4344 _reflns_number_gt 2887 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXL-Plus (Sheldrick, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL Version 5 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+19.1106P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4344 _refine_ls_number_parameters 306 _refine_ls_number_restraints 55 _refine_ls_R_factor_all 0.0897 _refine_ls_R_factor_gt 0.0525 _refine_ls_wR_factor_ref 0.1358 _refine_ls_wR_factor_gt 0.1179 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.029 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.0000 0.29106(5) 0.2500 0.05747(18) Uani 1 d S . . Ag2 Ag -0.07368(2) 0.38055(3) 0.05042(4) 0.06284(15) Uani 1 d . . . N1 N -0.1267(2) 0.2608(3) -0.0060(4) 0.0583(13) Uani 1 d . . . N2 N -0.1556(2) 0.1216(4) -0.0614(4) 0.0669(14) Uani 1 d . . . N3 N -0.0023(2) 0.1854(4) 0.1113(5) 0.0678(15) Uani 1 d . . . N4 N 0.0782(2) 0.3498(3) 0.2186(4) 0.0527(12) Uani 1 d . . . N5 N 0.0606(2) 0.5905(4) 0.1787(4) 0.0628(14) Uani 1 d . . . N6 N -0.0164(2) 0.4957(3) 0.1086(4) 0.0595(13) Uani 1 d . . . C1 C -0.1893(3) 0.2563(5) -0.0560(6) 0.075(2) Uani 1 d . . . H1A H -0.2162 0.3060 -0.0641 0.100 Uiso 1 d R . . C2 C -0.2066(3) 0.1709(5) -0.0894(6) 0.084(2) Uani 1 d . . . H2A H -0.2475 0.1488 -0.1270 0.100 Uiso 1 d R . . C3 C -0.1543(4) 0.0243(5) -0.0849(7) 0.095(3) Uani 1 d . . . H3A H -0.1129 0.0042 -0.0569 0.100 Uiso 1 d R . . H3B H -0.1746 -0.0094 -0.0506 0.100 Uiso 1 d R . . H3C H -0.1746 0.0150 -0.1629 0.100 Uiso 1 d R . . C4 C -0.1079(3) 0.1775(4) -0.0101(4) 0.0532(14) Uani 1 d . . . C5 C -0.0451(3) 0.1461(4) 0.0334(5) 0.0598(16) Uani 1 d . . . H5A H -0.0361 0.0936 0.0016 0.100 Uiso 1 d R . . C6 C 0.0591(3) 0.1464(5) 0.1478(8) 0.096(3) Uani 1 d . . . H6A H 0.0564 0.0970 0.0998 0.100 Uiso 1 d R . . H6B H 0.0717 0.1220 0.2202 0.100 Uiso 1 d R . . C7 C 0.1045(4) 0.2072(6) 0.1540(8) 0.107(3) Uani 1 d . . . H7A H 0.0891 0.2361 0.0835 0.100 Uiso 1 d R . . H7B H 0.1394 0.1724 0.1624 0.100 Uiso 1 d R . . C8 C 0.1262(3) 0.2821(5) 0.2385(5) 0.0666(17) Uani 1 d . . . H8A H 0.1385 0.2553 0.3096 0.100 Uiso 1 d R . . H8B H 0.1609 0.3118 0.2381 0.100 Uiso 1 d R . . C9 C 0.0883(3) 0.4300(4) 0.1967(5) 0.0570(15) Uani 1 d . . . H9A H 0.1276 0.4432 0.2013 0.100 Uiso 1 d R . . C10 C 0.0445(3) 0.5019(4) 0.1645(4) 0.0560(15) Uani 1 d . . . C11 C 0.1216(3) 0.6274(5) 0.2419(6) 0.077(2) Uani 1 d . . . H11A H 0.1506 0.5788 0.2662 0.100 Uiso 1 d R . . H11B H 0.1313 0.6682 0.1968 0.100 Uiso 1 d R . . H11C H 0.1230 0.6595 0.3045 0.100 Uiso 1 d R . . C12 C 0.0092(3) 0.6415(5) 0.1326(5) 0.0713(19) Uani 1 d . . . H12A H 0.0072 0.7065 0.1308 0.100 Uiso 1 d R . . C13 C -0.0383(3) 0.5826(4) 0.0897(5) 0.0632(17) Uani 1 d . . . H13A H -0.0804 0.5992 0.0520 0.100 Uiso 1 d R . . S1 S -0.22286(9) 0.50642(14) -0.07460(19) 0.0867(6) Uani 1 d . . . O1 O -0.2785(3) 0.4564(4) -0.1121(6) 0.114(2) Uani 1 d U . . O2 O -0.1811(3) 0.4840(4) 0.0322(7) 0.164(4) Uani 1 d U . . O3 O -0.2026(4) 0.5106(5) -0.1550(8) 0.178(3) Uani 1 d U . . C14 C -0.2441(4) 0.6205(6) -0.0637(9) 0.103(3) Uani 1 d U . . F1 F -0.2641(3) 0.6298(4) 0.0084(6) 0.160(2) Uani 1 d U . . F2 F -0.2868(3) 0.6515(4) -0.1555(6) 0.171(3) Uani 1 d U . . F3 F -0.1955(3) 0.6745(4) -0.0340(6) 0.148(2) Uani 1 d U . . S2 S -0.02363(18) 0.9027(2) 0.2303(4) 0.0904(16) Uani 0.50 d PD . 1 O4 O -0.0486(7) 0.8183(5) 0.1800(10) 0.168(5) Uani 0.50 d PD . 1 O5 O -0.0319(7) 0.9193(10) 0.3270(9) 0.193(6) Uani 0.50 d PD . 1 O6 O -0.0359(8) 0.9776(6) 0.1605(9) 0.172(6) Uani 0.50 d PD . 1 C15 C 0.0565(5) 0.8892(7) 0.2885(9) 0.0904(16) Uani 0.50 d PD A 2 F4 F 0.0780(7) 0.8274(7) 0.3676(10) 0.168(5) Uani 0.50 d PD A 2 F5 F 0.0742(7) 0.8670(11) 0.2129(10) 0.193(6) Uani 0.50 d PD A 2 F6 F 0.0852(6) 0.9666(6) 0.3325(10) 0.172(6) Uani 0.50 d PD A 2 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 0.0571(4) 0.0685(4) 0.0533(3) 0.000 0.0304(3) 0.000 Ag2 0.0674(3) 0.0631(3) 0.0557(3) 0.0016(2) 0.0251(2) -0.0018(2) N1 0.052(3) 0.056(3) 0.064(3) -0.001(2) 0.022(2) 0.008(2) N2 0.058(3) 0.064(3) 0.072(3) -0.005(3) 0.022(3) 0.005(3) N3 0.050(3) 0.061(3) 0.086(4) -0.015(3) 0.024(3) 0.003(3) N4 0.048(3) 0.057(3) 0.058(3) 0.001(2) 0.027(2) -0.005(2) N5 0.075(3) 0.068(3) 0.050(3) -0.004(2) 0.032(2) -0.007(3) N6 0.067(3) 0.064(3) 0.053(3) 0.000(2) 0.031(2) 0.002(3) C1 0.055(4) 0.073(5) 0.089(5) 0.003(4) 0.026(4) 0.013(3) C2 0.049(4) 0.076(5) 0.102(6) -0.003(4) 0.010(4) 0.007(4) C3 0.079(5) 0.063(4) 0.123(6) -0.026(4) 0.026(5) -0.007(4) C4 0.050(3) 0.057(4) 0.051(3) -0.003(3) 0.022(3) 0.003(3) C5 0.059(4) 0.060(4) 0.061(3) -0.005(3) 0.028(3) 0.006(3) C6 0.057(4) 0.079(5) 0.145(7) -0.016(5) 0.040(5) 0.010(4) C7 0.068(5) 0.086(6) 0.158(8) -0.022(6) 0.040(5) 0.018(4) C8 0.048(3) 0.075(4) 0.077(4) 0.003(3) 0.028(3) 0.003(3) C9 0.051(3) 0.067(4) 0.059(3) 0.004(3) 0.031(3) -0.004(3) C10 0.070(4) 0.058(4) 0.050(3) 0.000(3) 0.036(3) -0.007(3) C11 0.088(5) 0.076(5) 0.071(4) -0.004(4) 0.038(4) -0.018(4) C12 0.102(5) 0.062(4) 0.061(4) -0.004(3) 0.046(4) 0.005(4) C13 0.075(4) 0.062(4) 0.062(4) 0.001(3) 0.038(3) 0.010(3) S1 0.0725(11) 0.0801(13) 0.1135(15) -0.0084(11) 0.0468(11) 0.0165(10) O1 0.088(4) 0.095(4) 0.152(5) -0.003(4) 0.047(4) -0.018(3) O2 0.141(6) 0.084(4) 0.166(6) -0.007(4) -0.022(5) 0.044(4) O3 0.220(6) 0.147(6) 0.286(7) -0.060(5) 0.219(5) -0.035(5) C14 0.096(6) 0.087(6) 0.123(7) 0.012(5) 0.046(6) 0.021(5) F1 0.207(5) 0.125(5) 0.210(6) -0.013(4) 0.149(5) 0.039(4) F2 0.168(6) 0.124(5) 0.153(5) 0.035(4) 0.010(5) 0.048(4) F3 0.135(5) 0.091(4) 0.209(6) -0.013(4) 0.069(5) -0.019(4) S2 0.115(4) 0.0602(18) 0.099(3) 0.020(2) 0.050(3) 0.0157(18) O4 0.143(11) 0.119(6) 0.167(11) 0.036(7) 0.000(9) -0.002(7) O5 0.206(12) 0.265(16) 0.153(8) 0.015(9) 0.121(9) 0.048(10) O6 0.169(12) 0.111(6) 0.163(8) 0.042(7) 0.008(10) -0.025(6) C15 0.115(4) 0.0602(18) 0.099(3) 0.020(2) 0.050(3) 0.0157(18) F4 0.143(11) 0.119(6) 0.167(11) 0.036(7) 0.000(9) -0.002(7) F5 0.206(12) 0.265(16) 0.153(8) 0.015(9) 0.121(9) 0.048(10) F6 0.169(12) 0.111(6) 0.163(8) 0.042(7) 0.008(10) -0.025(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N4 2.310(5) 2 yes Ag1 N4 2.310(5) . yes Ag1 N3 2.426(5) . yes Ag1 N3 2.426(5) 2 yes Ag1 Ag2 2.8307(7) . yes Ag1 Ag2 2.8307(7) 2 yes Ag2 N6 2.123(5) . yes Ag2 N1 2.126(5) . yes N1 C4 1.323(7) . ? N1 C1 1.378(8) . ? N2 C4 1.345(7) . ? N2 C2 1.348(8) . ? N2 C3 1.474(8) . ? N3 C5 1.255(7) . ? N3 C6 1.477(8) . ? N4 C9 1.272(7) . ? N4 C8 1.475(8) . ? N5 C10 1.354(7) . ? N5 C12 1.359(8) . ? N5 C11 1.462(8) . ? N6 C10 1.345(7) . ? N6 C13 1.370(8) . ? C1 C2 1.344(10) . ? C4 C5 1.460(8) . ? C6 C7 1.405(11) . ? C7 C8 1.510(10) . ? C9 C10 1.434(8) . ? C12 C13 1.360(9) . ? S1 O3 1.387(7) . ? S1 O2 1.395(7) . ? S1 O1 1.431(6) . ? S1 C14 1.788(9) . ? C14 F1 1.282(11) . ? C14 F2 1.306(10) . ? C14 F3 1.340(10) . ? S2 S2 1.040(8) 2 ? S2 O6 1.400(7) . ? S2 O4 1.422(7) . ? S2 O5 1.436(8) . ? S2 C15 1.775(11) . ? C15 F5 1.323(9) . ? C15 F4 1.327(9) . ? C15 F6 1.336(9) . ? 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 N4 Ag1 N4 136.0(2) 2 . yes N4 Ag1 N3 130.44(16) 2 . yes N4 Ag1 N3 80.41(17) . . yes N4 Ag1 N3 80.41(17) 2 2 yes N4 Ag1 N3 130.44(16) . 2 yes N3 Ag1 N3 100.0(3) . 2 yes N4 Ag1 Ag2 76.78(11) 2 . yes N4 Ag1 Ag2 83.04(12) . . yes N3 Ag1 Ag2 76.81(13) . . yes N3 Ag1 Ag2 145.90(12) 2 . yes N4 Ag1 Ag2 83.04(12) 2 2 yes N4 Ag1 Ag2 76.78(12) . 2 yes N3 Ag1 Ag2 145.90(12) . 2 yes N3 Ag1 Ag2 76.81(13) 2 2 yes Ag2 Ag1 Ag2 124.37(4) . 2 yes N6 Ag2 N1 176.84(19) . . yes N6 Ag2 Ag1 88.90(13) . . yes N1 Ag2 Ag1 89.22(13) . . yes C4 N1 C1 105.5(5) . . ? C4 N1 Ag2 128.2(4) . . yes C1 N1 Ag2 126.0(4) . . yes C4 N2 C2 107.5(6) . . ? C4 N2 C3 127.7(6) . . ? C2 N2 C3 124.8(6) . . ? C5 N3 C6 116.8(6) . . ? C5 N3 Ag1 132.4(4) . . yes C6 N3 Ag1 108.7(4) . . yes C9 N4 C8 116.9(5) . . ? C9 N4 Ag1 131.0(4) . . yes C8 N4 Ag1 111.9(4) . . yes C10 N5 C12 108.5(6) . . ? C10 N5 C11 127.0(6) . . ? C12 N5 C11 124.2(6) . . ? C10 N6 C13 106.7(5) . . ? C10 N6 Ag2 130.6(4) . . yes C13 N6 Ag2 122.7(4) . . yes C2 C1 N1 109.1(6) . . ? C1 C2 N2 107.2(6) . . ? N1 C4 N2 110.6(5) . . ? N1 C4 C5 127.1(5) . . ? N2 C4 C5 122.3(5) . . ? N3 C5 C4 122.3(6) . . ? C7 C6 N3 115.8(7) . . ? C6 C7 C8 121.0(8) . . ? N4 C8 C7 111.9(5) . . ? N4 C9 C10 124.3(6) . . ? N6 C10 N5 109.1(5) . . ? N6 C10 C9 128.0(5) . . ? N5 C10 C9 122.6(6) . . ? N5 C12 C13 106.7(6) . . ? C12 C13 N6 109.1(6) . . ? O3 S1 O2 118.3(6) . . ? O3 S1 O1 111.2(5) . . ? O2 S1 O1 113.1(5) . . ? O3 S1 C14 104.0(5) . . ? O2 S1 C14 104.1(4) . . ? O1 S1 C14 104.4(4) . . ? F1 C14 F2 105.9(8) . . ? F1 C14 F3 107.3(9) . . ? F2 C14 F3 108.0(8) . . ? F1 C14 S1 112.9(7) . . ? F2 C14 S1 113.0(7) . . ? F3 C14 S1 109.4(6) . . ? O6 S2 O4 116.7(6) . . ? O6 S2 O5 114.2(7) . . ? O4 S2 O5 112.5(7) . . ? O6 S2 C15 104.7(8) . . ? O4 S2 C15 105.8(8) . . ? O5 S2 C15 101.0(8) . . ? F5 C15 F4 107.8(11) . . ? F5 C15 F6 105.6(11) . . ? F4 C15 F6 106.5(9) . . ? F5 C15 S2 111.3(9) . . ? F4 C15 S2 113.8(10) . . ? F6 C15 S2 111.4(9) . . ? _diffrn_measured_fraction_theta_max 0.480 _diffrn_reflns_theta_full 26.01 _diffrn_measured_fraction_theta_full 0.480 _refine_diff_density_max 0.717 _refine_diff_density_min -0.466 _refine_diff_density_rms 0.091 # eof data_complex_5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H36 Ag3 N15 O9' _chemical_formula_weight 1026.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.308(4) _cell_length_b 22.628(10) _cell_length_c 15.081(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.85 _cell_angle_gamma 90.00 _cell_volume 3517(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.938 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2040 _exptl_absorpt_coefficient_mu 1.727 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.503 _exptl_absorpt_correction_T_max 0.617 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens R3m' _diffrn_measurement_method '\w scan' _diffrn_standards_number 2 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% ? _diffrn_reflns_number 6556 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_av_sigmaI/netI 0.064 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6194 _reflns_number_gt 3373 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SHELXTL-Plus (Sheldrick, 1990)' _computing_cell_refinement 'SHELXTL-Plus (Sheldrick, 1990)' _computing_data_reduction 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL Version 5 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00017(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6194 _refine_ls_number_parameters 479 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1352 _refine_ls_R_factor_gt 0.0610 _refine_ls_wR_factor_ref 0.1244 _refine_ls_wR_factor_gt 0.1045 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.17874(6) 0.26743(2) 0.16691(4) 0.04311(17) Uani 1 d . . . Ag2 Ag 0.26719(6) 0.24315(3) -0.01627(4) 0.04642(18) Uani 1 d . . . Ag3 Ag 0.35165(6) 0.28574(2) -0.18657(5) 0.05208(19) Uani 1 d . . . N1 N 0.2700(6) 0.3476(2) 0.1288(4) 0.0393(17) Uani 1 d . . . N2 N 0.4230(6) 0.4124(2) 0.1056(4) 0.0424(17) Uani 1 d . . . N3 N 0.4517(5) 0.2566(2) 0.0568(4) 0.0375(16) Uani 1 d . . . N4 N 0.3684(6) 0.1531(2) 0.1818(4) 0.0404(17) Uani 1 d . . . N5 N 0.0447(6) 0.0909(2) 0.1788(4) 0.0438(18) Uani 1 d . . . N6 N 0.0908(5) 0.1857(2) 0.1943(4) 0.0354(16) Uani 1 d . . . N7 N 0.2380(6) 0.3564(2) -0.1052(4) 0.0398(17) Uani 1 d . . . N8 N 0.0773(6) 0.4202(3) -0.0948(4) 0.0428(17) Uani 1 d . . . N9 N 0.0565(5) 0.2652(3) -0.0492(4) 0.0405(16) Uani 1 d . . . N10 N 0.2179(7) 0.1592(3) -0.1122(6) 0.075(3) Uani 1 d . . . N11 N 0.4666(6) 0.2031(2) -0.1808(4) 0.0414(17) Uani 1 d . . . N12 N 0.5354(6) 0.1118(2) -0.1783(4) 0.0428(17) Uani 1 d . . . C1 C 0.2204(8) 0.4030(3) 0.1436(5) 0.049(2) Uani 1 d . . . H1A H 0.1334 0.4118 0.1612 0.080 Uiso 1 d R . . C2 C 0.3124(8) 0.4430(3) 0.1286(5) 0.048(2) Uani 1 d . . . H2A H 0.3054 0.4851 0.1344 0.080 Uiso 1 d R . . C3 C 0.5493(7) 0.4382(3) 0.0825(5) 0.061(3) Uani 1 d . . . H3A H 0.6078 0.4068 0.0677 0.080 Uiso 1 d R . . H3B H 0.5396 0.4644 0.0329 0.080 Uiso 1 d R . . H3C H 0.5834 0.4596 0.1326 0.080 Uiso 1 d R . . C4 C 0.3923(7) 0.3536(3) 0.1069(5) 0.036(2) Uani 1 d . . . C5 C 0.4867(7) 0.3068(3) 0.0873(4) 0.0358(19) Uani 1 d . . . H5A H 0.5773 0.3146 0.0971 0.080 Uiso 1 d R . . C6 C 0.5594(7) 0.2144(3) 0.0420(5) 0.045(2) Uani 1 d . . . H6A H 0.6324 0.2275 0.0771 0.080 Uiso 1 d R . . H6B H 0.5835 0.2164 -0.0192 0.080 Uiso 1 d R . . C7 C 0.5461(11) 0.1599(5) 0.0784(9) 0.171(6) Uani 1 d U . . H7A H 0.6208 0.1375 0.0611 0.080 Uiso 1 d R . . H7B H 0.4761 0.1476 0.0399 0.080 Uiso 1 d R . . C8 C 0.4984(7) 0.1336(3) 0.1541(5) 0.050(2) Uani 1 d . . . H8A H 0.5022 0.0912 0.1556 0.080 Uiso 1 d R . . H8B H 0.5617 0.1484 0.1959 0.080 Uiso 1 d R . . C9 C 0.2758(7) 0.1183(3) 0.1603(4) 0.036(2) Uani 1 d . . . H9A H 0.2962 0.0825 0.1294 0.080 Uiso 1 d R . . C10 C 0.1407(7) 0.1318(3) 0.1788(5) 0.037(2) Uani 1 d . . . C11 C 0.0583(9) 0.0264(3) 0.1643(6) 0.071(3) Uani 1 d . . . H11A H 0.1478 0.0173 0.1540 0.080 Uiso 1 d R . . H11B H 0.0303 0.0062 0.2166 0.080 Uiso 1 d R . . H11C H 0.0065 0.0138 0.1144 0.080 Uiso 1 d R . . C12 C -0.0696(8) 0.1188(3) 0.1954(5) 0.051(2) Uani 1 d . . . H12A H -0.1536 0.1007 0.1985 0.080 Uiso 1 d R . . C13 C -0.0395(7) 0.1767(3) 0.2046(5) 0.039(2) Uani 1 d . . . H13A H -0.1008 0.2072 0.2178 0.080 Uiso 1 d R . . C14 C 0.2866(7) 0.4124(3) -0.1143(5) 0.041(2) Uani 1 d . . . H14A H 0.3763 0.4220 -0.1226 0.080 Uiso 1 d R . . C15 C 0.1879(7) 0.4522(3) -0.1071(5) 0.051(2) Uani 1 d . . . H15A H 0.1937 0.4944 -0.1122 0.080 Uiso 1 d R . . C16 C -0.0538(7) 0.4442(3) -0.0824(6) 0.063(3) Uani 1 d . . . H16A H -0.0522 0.4865 -0.0869 0.080 Uiso 1 d R . . H16B H -0.1100 0.4283 -0.1278 0.080 Uiso 1 d R . . H16C H -0.0852 0.4330 -0.0252 0.080 Uiso 1 d R . . C17 C 0.1112(7) 0.3620(3) -0.0922(5) 0.035(2) Uani 1 d . . . C18 C 0.0183(7) 0.3146(3) -0.0785(5) 0.042(2) Uani 1 d . . . H18A H -0.0720 0.3210 -0.0918 0.080 Uiso 1 d R . . C19 C -0.0426(7) 0.2184(3) -0.0387(6) 0.054(2) Uani 1 d . . . H19A H -0.1192 0.2299 -0.0714 0.080 Uiso 1 d R . . H19B H -0.0650 0.2152 0.0226 0.080 Uiso 1 d R . . C20 C -0.0007(11) 0.1633(5) -0.0745(10) 0.142(7) Uani 1 d U . . H20A H -0.0646 0.1561 -0.1202 0.080 Uiso 1 d R . . H20B H -0.0274 0.1388 -0.0262 0.080 Uiso 1 d R . . C21 C 0.0879(9) 0.1335(4) -0.0987(9) 0.115(5) Uani 1 d U . . H21A H 0.1010 0.1013 -0.0582 0.080 Uiso 1 d R . . H21B H 0.0593 0.1166 -0.1540 0.080 Uiso 1 d R . . C22 C 0.2984(8) 0.1269(3) -0.1468(5) 0.048(2) Uani 1 d . . . H22A H 0.2744 0.0867 -0.1591 0.080 Uiso 1 d R . . C23 C 0.4282(8) 0.1466(3) -0.1691(5) 0.041(2) Uani 1 d . . . C24 C 0.5375(8) 0.0457(3) -0.1683(6) 0.069(3) Uani 1 d . . . H24A H 0.4523 0.0310 -0.1561 0.080 Uiso 1 d R . . H24B H 0.5682 0.0283 -0.2221 0.080 Uiso 1 d R . . H24C H 0.5954 0.0357 -0.1202 0.080 Uiso 1 d R . . C25 C 0.6396(8) 0.1461(3) -0.1952(5) 0.051(2) Uani 1 d . . . H25A H 0.7267 0.1327 -0.2046 0.080 Uiso 1 d R . . C26 C 0.5955(8) 0.2024(3) -0.1970(5) 0.049(2) Uani 1 d . . . H26A H 0.6475 0.2367 -0.2081 0.080 Uiso 1 d R . . N13 N -0.1212(6) 0.3583(3) 0.1397(5) 0.065(2) Uani 1 d . . . O1 O -0.0640(8) 0.3198(3) 0.1766(6) 0.126(3) Uani 1 d . . . O2 O -0.1141(7) 0.4088(3) 0.1610(6) 0.115(3) Uani 1 d . . . O3 O -0.1942(8) 0.3445(5) 0.0790(6) 0.154(4) Uani 1 d . . . N14 N 0.2611(7) 0.5165(3) 0.4628(5) 0.066(2) Uani 1 d . . . O4 O 0.3053(8) 0.4729(3) 0.5008(4) 0.097(3) Uani 1 d . . . O5 O 0.2654(7) 0.5213(3) 0.3806(4) 0.082(2) Uani 1 d . . . O6 O 0.2171(8) 0.5562(3) 0.5061(5) 0.126(3) Uani 1 d . . . N15 N 0.6359(6) 0.1334(3) 0.3651(4) 0.0448(18) Uani 1 d . . . O7 O 0.6261(6) 0.0790(2) 0.3599(5) 0.083(2) Uani 1 d . . . O8 O 0.7267(5) 0.1598(3) 0.3326(4) 0.071(2) Uani 1 d . . . O9 O 0.5473(5) 0.1616(2) 0.4007(4) 0.0583(17) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0451(3) 0.0299(3) 0.0545(4) 0.0020(3) 0.0041(3) -0.0072(3) Ag2 0.0381(3) 0.0467(4) 0.0542(4) -0.0055(3) -0.0090(3) -0.0022(3) Ag3 0.0466(4) 0.0328(3) 0.0764(5) 0.0037(3) -0.0107(4) 0.0035(3) N1 0.037(4) 0.032(3) 0.049(4) 0.002(3) -0.001(3) 0.001(3) N2 0.044(4) 0.026(3) 0.057(4) -0.002(3) 0.002(3) -0.015(3) N3 0.041(3) 0.035(3) 0.036(3) -0.001(3) 0.001(3) 0.004(3) N4 0.039(4) 0.040(3) 0.042(4) 0.002(3) 0.003(3) 0.006(3) N5 0.048(4) 0.035(3) 0.050(4) 0.001(3) 0.007(3) -0.015(3) N6 0.033(3) 0.030(3) 0.043(4) -0.002(3) 0.012(3) -0.006(3) N7 0.036(4) 0.034(3) 0.049(4) -0.001(3) -0.003(3) 0.008(3) N8 0.037(4) 0.040(4) 0.051(4) -0.005(3) -0.003(3) 0.011(3) N9 0.023(3) 0.048(4) 0.050(4) 0.005(3) -0.007(3) -0.012(3) N10 0.049(4) 0.041(4) 0.137(7) -0.031(5) 0.010(5) -0.007(4) N11 0.050(4) 0.034(3) 0.040(4) -0.003(3) -0.003(3) 0.012(3) N12 0.058(4) 0.027(3) 0.043(4) -0.005(3) -0.012(3) 0.012(3) C1 0.049(5) 0.033(4) 0.066(6) -0.006(4) -0.005(5) 0.004(4) C2 0.059(5) 0.025(4) 0.060(6) 0.000(4) -0.001(5) 0.002(4) C3 0.059(6) 0.050(5) 0.073(6) -0.004(5) 0.002(5) -0.026(4) C4 0.046(5) 0.026(4) 0.035(4) 0.004(3) -0.012(4) -0.009(3) C5 0.027(4) 0.046(4) 0.034(4) 0.004(4) -0.004(4) -0.003(4) C6 0.042(4) 0.052(5) 0.042(5) 0.010(4) 0.004(4) 0.014(4) C7 0.120(8) 0.157(9) 0.241(17) 0.167(10) 0.174(9) 0.120(7) C8 0.043(5) 0.050(5) 0.056(5) -0.001(4) 0.005(4) 0.008(4) C9 0.049(5) 0.029(4) 0.032(5) -0.001(3) 0.005(4) 0.014(4) C10 0.043(4) 0.026(4) 0.041(5) 0.000(3) 0.001(4) -0.018(3) C11 0.082(7) 0.036(5) 0.095(7) -0.015(5) 0.000(6) -0.017(5) C12 0.052(5) 0.043(5) 0.058(6) 0.000(4) 0.003(5) -0.021(4) C13 0.038(4) 0.040(4) 0.040(5) 0.003(4) 0.006(4) 0.001(4) C14 0.032(4) 0.041(4) 0.050(5) -0.011(4) -0.003(4) 0.002(4) C15 0.046(5) 0.044(5) 0.063(6) -0.018(4) 0.007(5) -0.011(4) C16 0.041(5) 0.044(5) 0.106(8) -0.012(5) 0.010(5) 0.007(4) C17 0.041(4) 0.030(4) 0.036(4) 0.003(3) 0.000(4) 0.002(3) C18 0.039(4) 0.040(4) 0.047(5) -0.010(4) 0.003(4) 0.010(4) C19 0.035(4) 0.048(5) 0.079(6) 0.000(5) 0.010(5) -0.014(4) C20 0.128(9) 0.074(8) 0.228(18) -0.077(10) 0.146(11) -0.062(7) C21 0.049(6) 0.075(7) 0.221(15) -0.056(8) 0.052(8) -0.028(6) C22 0.064(6) 0.035(4) 0.044(5) -0.009(4) -0.012(5) -0.003(4) C23 0.060(5) 0.027(4) 0.034(4) -0.002(3) -0.010(4) 0.009(4) C24 0.073(6) 0.038(5) 0.096(7) 0.004(5) 0.009(6) 0.027(5) C25 0.041(5) 0.056(5) 0.054(5) -0.004(4) 0.004(4) 0.000(4) C26 0.062(5) 0.041(5) 0.042(5) 0.004(4) -0.002(4) 0.013(4) N13 0.031(4) 0.072(5) 0.092(6) -0.001(5) 0.003(4) 0.014(4) O1 0.119(6) 0.105(6) 0.152(8) 0.034(5) 0.004(6) 0.063(5) O2 0.102(6) 0.054(4) 0.188(8) 0.005(5) 0.012(6) 0.004(4) O3 0.082(6) 0.224(10) 0.155(8) -0.061(8) -0.016(6) 0.014(7) N14 0.054(5) 0.052(5) 0.093(6) 0.002(4) 0.000(5) -0.001(4) O4 0.150(7) 0.075(5) 0.066(5) 0.016(4) -0.001(5) 0.027(5) O5 0.088(5) 0.086(5) 0.073(5) 0.020(4) -0.004(4) 0.025(4) O6 0.152(7) 0.087(5) 0.141(7) -0.012(5) 0.041(6) 0.046(5) N15 0.027(3) 0.052(4) 0.056(4) -0.001(3) 0.002(3) 0.013(3) O7 0.092(5) 0.034(3) 0.125(6) 0.003(4) 0.002(4) 0.013(3) O8 0.041(3) 0.085(4) 0.089(5) 0.029(4) 0.012(3) -0.006(3) O9 0.045(3) 0.058(4) 0.073(4) 0.006(3) 0.009(3) 0.006(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 N6 2.103(5) . yes Ag1 N1 2.126(6) . yes Ag1 Ag2 2.9732(10) . yes Ag1 Ag3 3.0643(10) 4_566 yes Ag2 N3 2.205(6) . yes Ag2 N9 2.276(6) . yes Ag2 N10 2.436(7) . yes Ag2 Ag3 2.8895(11) . yes Ag3 N11 2.215(6) . yes Ag3 N7 2.341(6) . yes Ag3 N4 2.428(6) 4_565 yes Ag3 Ag1 3.0643(10) 4_565 yes N1 C4 1.315(9) . ? N1 C1 1.375(9) . ? N2 C4 1.368(8) . ? N2 C2 1.382(9) . ? N2 C3 1.473(9) . ? N3 C5 1.275(8) . ? N3 C6 1.484(9) . ? N4 C9 1.275(9) . ? N4 C8 1.477(9) . ? N4 Ag3 2.428(6) 4_566 yes N5 C10 1.355(8) . ? N5 C12 1.364(9) . ? N5 C11 1.482(9) . ? N6 C10 1.346(8) . ? N6 C13 1.369(9) . ? N7 C17 1.330(9) . ? N7 C14 1.371(9) . ? N8 C17 1.361(8) . ? N8 C15 1.366(9) . ? N8 C16 1.471(9) . ? N9 C18 1.263(9) . ? N9 C19 1.482(9) . ? N10 C22 1.229(10) . ? N10 C21 1.478(10) . ? N11 C23 1.350(9) . ? N11 C26 1.355(9) . ? N12 C25 1.353(9) . ? N12 C23 1.366(9) . ? N12 C24 1.502(9) . ? C1 C2 1.331(10) . ? C4 C5 1.470(10) . ? C6 C7 1.359(12) . ? C7 C8 1.384(13) . ? C9 C10 1.456(10) . ? C12 C13 1.352(10) . ? C14 C15 1.363(10) . ? C17 C18 1.455(10) . ? C19 C20 1.428(12) . ? C20 C21 1.196(13) . ? C22 C23 1.454(11) . ? C25 C26 1.353(10) . ? N13 O1 1.186(9) . ? N13 O2 1.190(9) . ? N13 O3 1.217(10) . ? N14 O6 1.204(9) . ? N14 O4 1.227(9) . ? N14 O5 1.246(9) . ? N15 O8 1.220(7) . ? N15 O7 1.236(7) . ? N15 O9 1.244(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N6 Ag1 N1 175.4(2) . . yes N6 Ag1 Ag2 99.15(15) . . yes N1 Ag1 Ag2 76.31(16) . . yes N6 Ag1 Ag3 76.16(16) . 4_566 yes N1 Ag1 Ag3 105.96(16) . 4_566 yes Ag2 Ag1 Ag3 114.48(3) . 4_566 yes N3 Ag2 N9 153.1(2) . . yes N3 Ag2 N10 125.1(2) . . yes N9 Ag2 N10 81.5(2) . . yes N3 Ag2 Ag3 97.41(15) . . yes N9 Ag2 Ag3 91.83(15) . . yes N10 Ag2 Ag3 78.17(19) . . yes N3 Ag2 Ag1 77.54(15) . . yes N9 Ag2 Ag1 81.81(15) . . yes N10 Ag2 Ag1 129.18(19) . . yes Ag3 Ag2 Ag1 149.86(3) . . yes N11 Ag3 N7 145.9(2) . . yes N11 Ag3 N4 118.0(2) . 4_565 yes N7 Ag3 N4 94.7(2) . 4_565 yes N11 Ag3 Ag2 81.46(15) . . yes N7 Ag3 Ag2 66.55(14) . . yes N4 Ag3 Ag2 160.51(14) 4_565 . yes N11 Ag3 Ag1 90.09(15) . 4_565 yes N7 Ag3 Ag1 110.86(15) . 4_565 yes N4 Ag3 Ag1 71.46(14) 4_565 4_565 yes Ag2 Ag3 Ag1 109.29(3) . 4_565 yes C4 N1 C1 107.8(6) . . ? C4 N1 Ag1 125.9(5) . . yes C1 N1 Ag1 124.6(5) . . yes C4 N2 C2 107.0(6) . . ? C4 N2 C3 126.5(6) . . ? C2 N2 C3 126.6(6) . . ? C5 N3 C6 114.8(6) . . ? C5 N3 Ag2 122.7(5) . . yes C6 N3 Ag2 118.5(4) . . yes C9 N4 C8 115.0(6) . . ? C9 N4 Ag3 119.9(5) . 4_566 yes C8 N4 Ag3 118.5(5) . 4_566 yes C10 N5 C12 108.4(6) . . ? C10 N5 C11 127.0(7) . . ? C12 N5 C11 124.6(6) . . ? C10 N6 C13 105.2(6) . . ? C10 N6 Ag1 126.6(5) . . yes C13 N6 Ag1 125.4(5) . . yes C17 N7 C14 106.7(6) . . ? C17 N7 Ag3 130.0(5) . . yes C14 N7 Ag3 113.1(5) . . yes C17 N8 C15 107.6(6) . . ? C17 N8 C16 126.1(6) . . ? C15 N8 C16 126.3(6) . . ? C18 N9 C19 117.3(6) . . ? C18 N9 Ag2 124.2(5) . . yes C19 N9 Ag2 118.5(4) . . yes C22 N10 C21 116.4(7) . . ? C22 N10 Ag2 125.5(6) . . yes C21 N10 Ag2 114.0(6) . . yes C23 N11 C26 107.7(6) . . ? C23 N11 Ag3 130.3(5) . . yes C26 N11 Ag3 121.8(5) . . yes C25 N12 C23 109.5(6) . . ? C25 N12 C24 125.4(7) . . ? C23 N12 C24 125.0(6) . . ? C2 C1 N1 109.0(7) . . ? C1 C2 N2 107.2(6) . . ? N1 C4 N2 109.1(6) . . ? N1 C4 C5 128.0(6) . . ? N2 C4 C5 122.9(7) . . ? N3 C5 C4 121.9(6) . . ? C7 C6 N3 116.4(7) . . ? C6 C7 C8 139.7(11) . . ? C7 C8 N4 116.2(7) . . ? N4 C9 C10 122.4(6) . . ? N6 C10 N5 109.8(6) . . ? N6 C10 C9 126.3(6) . . ? N5 C10 C9 123.8(6) . . ? C13 C12 N5 105.7(7) . . ? C12 C13 N6 110.9(7) . . ? C15 C14 N7 109.1(6) . . ? C14 C15 N8 106.6(7) . . ? N7 C17 N8 109.9(6) . . ? N7 C17 C18 126.9(6) . . ? N8 C17 C18 123.2(7) . . ? N9 C18 C17 120.0(7) . . ? C20 C19 N9 111.8(7) . . ? C21 C20 C19 147.6(11) . . ? C20 C21 N10 121.2(9) . . ? N10 C22 C23 123.0(7) . . ? N11 C23 N12 107.0(7) . . ? N11 C23 C22 126.4(7) . . ? N12 C23 C22 126.5(6) . . ? C26 C25 N12 106.0(7) . . ? C25 C26 N11 109.7(7) . . ? O1 N13 O2 123.5(9) . . ? O1 N13 O3 117.6(9) . . ? O2 N13 O3 118.9(9) . . ? O6 N14 O4 119.2(9) . . ? O6 N14 O5 119.6(8) . . ? O4 N14 O5 121.1(8) . . ? O8 N15 O7 121.6(7) . . ? O8 N15 O9 119.6(6) . . ? O7 N15 O9 118.7(6) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 0.852 _refine_diff_density_min -1.020 _refine_diff_density_rms 0.126 # eof # End of Crystallographic Information File