# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1802 #=============================================================================== data_global #=============================================================================== _audit_creation_date 31-03-00 # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondance ; ; _publ_contact_author_address # Address of author for correspondance ; ; _publ_contact_author_phone 'xxxxxxxxxx' _publ_contact_author_fax 'xxxxxxxxxx' _publ_contact_author_email xxx@xx.xx.xx _publ_requested_journal 'Acta Crystallographica C' _publ_contact_letter ; Please consider this CIF submission for publication as a new structure paper in Acta Crystallographica Section C. The figures, chemical structure diagram (scheme), Transfert of Copyright Agreement form and structure factors will be sent on receipt of your acknowledgement letter ; _publ_requested_category FM #=============================================================================== # 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 ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Dupont Karl' #<--'Last name, first name' ; Research School of Chemistry National Laboratory Ouchnock Islandia ; # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. OpenMoleN, Interactive Intelligent Structure solution (1997) Nonius B.V., Delft, The Netherlands. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #=============================================================================== # If more than one structure is reported, sections 5-10 should be filled in # per structure. For each data set, replace the ? in the data_? line below # by a unique identifier. data_st583 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C69 H69 Ag8 O34 S8' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C69 H69 Ag8 O34 S8' _chemical_formula_weight 2561.77 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1 H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1 Ag ? -1.085 1.101 International_Tables_Vol_IV_Table_2.3.1 O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1 S ? 0.110 0.124 International_Tables_Vol_IV_Table_2.3.1 #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 16.6647(6) _cell_length_b 24.7585(5) _cell_length_c 19.9024(7) _cell_angle_alpha 90 _cell_angle_beta 91.224(5) _cell_angle_gamma 90 _cell_volume 8209.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; Cell parameters refined using Scalepack part of DENZO Z. Otwinowski, W. Minor, 1997 ; _exptl_crystal_description prism _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.07 _exptl_crystal_density_method 'none' _exptl_crystal_F_000 5036 _exptl_absorpt_coefficient_mu 2.157 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; 19102 reflections were collected using program Collect ("Collect" Data collection software, Nonius B.V., 1998) The conditions were as follow : crystal to detector distance = 36. mm. Scan angle = 1.0 deg 1 scans of 20 sec per frame. Data collection was divided into 3 set(s) with the following starting angles and number of frames : Set 1 Theta = 6.40 Omega = 0.00 Kappa = 0.00 181 frames Set 2 Theta = -3.30 Kappa = 0.00 Phi = 0.00 23 frames Set 3 Theta = -6.40 Kappa = 117.00 Phi = 0.00 30 frames Friedel pairs were averaged. Internal R = 0.05 ; _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 19102 _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_av_sigmaI/netI 0.333 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 27.46 _reflns_number_total 19102 _reflns_number_gt 6997 _reflns_threshold_expression >3.0\s(I) _computing_structure_solution Direct_methods_(SIR,_Burla_et_al.,_1989) _computing_structure_refinement LSFM_OpenMoleN_(_1997) _computing_molecular_graphics ? _computing_publication_material CIFGEN_IN_OpenMoleN_(_1997) #=============================================================================== # 8. REFINEMENT DATA _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme '4Fo^2^/(\s^2^(Fo^2^)+0.0001 Fo^4^)+0.1' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6997 _refine_ls_number_parameters 1072 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.191 _refine_ls_R_factor_gt 0.059 _refine_ls_wR_factor_all 0.487 _refine_ls_wR_factor_ref 0.062 _refine_ls_goodness_of_fit_all 38.167 _refine_ls_goodness_of_fit_ref 1.119 _refine_ls_shift/su_max 0.011 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 2.998 _refine_diff_density_min -0.234 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol AG1 1.24377(7) 0.19739(4) 0.63192(6) 0.0514(7) Uani ? ? Ag AG2 1.25319(7) -0.01130(4) 0.62212(5) 0.0385(5) Uani ? ? Ag AG3 1.09740(8) -0.15729(4) 0.48255(6) 0.0518(7) Uani ? ? Ag AG4 1.09399(8) 0.32981(4) 0.74112(6) 0.0483(6) Uani ? ? Ag AG5 1.24861(7) 0.18827(4) 0.12635(6) 0.0445(6) Uani ? ? Ag AG6 1.1480(1) 0.33157(5) 0.20624(7) 0.0734(9) Uani ? ? Ag AG7 1.39815(8) 0.33811(4) 0.53973(7) 0.0559(7) Uani ? ? Ag AG8 1.24942(8) 0.48614(4) 0.37544(6) 0.0472(6) Uani ? ? Ag C1 1.1145(7) 0.0448(4) 0.7201(6) 0.027(7) Uani ? ? C C2 1.1019(7) 0.0759(4) 0.6615(6) 0.024(6) Uani ? ? C C3 1.0708(7) 0.0521(5) 0.6036(6) 0.028(7) Uani ? ? C C4 1.0543(8) -0.0032(4) 0.6033(6) 0.032(7) Uani ? ? C C5 1.0671(8) -0.0338(4) 0.6595(7) 0.035(8) Uani ? ? C C6 1.0998(8) -0.0100(4) 0.7173(6) 0.034(7) Uani ? ? C O1 1.1186(5) 0.1315(3) 0.6631(4) 0.021(4) Uani ? ? O C7 1.0513(8) 0.1632(5) 0.6840(6) 0.030(7) Uani ? ? C C8 1.0741(8) 0.2210(4) 0.6970(6) 0.030(7) Uani ? ? C O2 1.0215(6) 0.2476(3) 0.7289(5) 0.044(5) Uani ? ? O O3 1.1388(5) 0.2403(3) 0.6779(4) 0.033(5) Uani ? ? O S1 1.0462(2) 0.0919(1) 0.5308(2) 0.031(2) Uani ? ? S C9 1.1382(8) 0.1260(4) 0.5115(5) 0.020(6) Uani ? ? C C10 1.2079(7) 0.0960(4) 0.4994(5) 0.022(6) Uani ? ? C C11 1.2755(7) 0.1215(4) 0.4748(6) 0.025(6) Uani ? ? C C12 1.2731(7) 0.1771(4) 0.4626(5) 0.025(6) Uani ? ? C C13 1.2022(8) 0.2059(4) 0.4743(6) 0.034(7) Uani ? ? C C14 1.1357(8) 0.1807(4) 0.4986(6) 0.031(7) Uani ? ? C O4 1.2111(5) 0.0405(3) 0.5143(4) 0.022(4) Uani ? ? O C15 1.1868(8) 0.0069(5) 0.4587(6) 0.033(7) Uani ? ? C C16 1.1828(8) -0.0522(4) 0.4793(6) 0.030(7) Uani ? ? C O5 1.2095(5) -0.0668(3) 0.5358(4) 0.035(5) Uani ? ? O O6 1.1518(5) -0.0828(3) 0.4353(4) 0.037(5) Uani ? ? O S2 1.3627(2) 0.0848(1) 0.4528(2) 0.030(2) Uani ? ? S C17 1.3904(7) 0.0517(4) 0.5294(6) 0.023(6) Uani ? ? C C18 1.4020(7) 0.0815(4) 0.5897(6) 0.020(6) Uani ? ? C C19 1.4349(7) 0.0542(4) 0.6464(6) 0.022(6) Uani ? ? C C20 1.4544(8) -0.0010(5) 0.6430(7) 0.036(7) Uani ? ? C C21 1.4393(8) -0.0297(5) 0.5835(7) 0.034(7) Uani ? ? C C22 1.4067(7) -0.0037(5) 0.5268(6) 0.031(7) Uani ? ? C O7 1.3808(5) 0.1345(3) 0.5937(4) 0.021(4) Uani ? ? O C23 1.4451(8) 0.1704(4) 0.5772(6) 0.029(7) Uani ? ? C C24 1.4151(8) 0.2285(4) 0.5745(6) 0.025(6) Uani ? ? C O8 1.3491(5) 0.2421(3) 0.5955(4) 0.035(5) Uani ? ? O O9 1.4652(5) 0.2599(3) 0.5469(4) 0.039(5) Uani ? ? O S3 1.4594(2) 0.0910(1) 0.7206(2) 0.033(2) Uani ? ? S C25 1.3664(8) 0.1197(4) 0.7442(6) 0.030(7) Uani ? ? C C26 1.2978(8) 0.0897(4) 0.7543(6) 0.022(6) Uani ? ? C C27 1.2293(8) 0.1138(4) 0.7802(6) 0.026(7) Uani ? ? C C28 1.2293(8) 0.1683(5) 0.7969(6) 0.033(7) Uani ? ? C C29 1.2989(8) 0.1980(5) 0.7868(6) 0.036(7) Uani ? ? C C30 1.3663(8) 0.1758(5) 0.7599(6) 0.034(7) Uani ? ? C O10 1.2955(5) 0.0352(3) 0.7341(4) 0.022(4) Uani ? ? O C31 1.3207(8) -0.0017(5) 0.7867(6) 0.032(7) Uani ? ? C C32 1.3261(7) -0.0588(4) 0.7595(6) 0.029(7) Uani ? ? C O11 1.1408(5) 0.4084(3) 0.6989(4) 0.038(5) Uani ? ? O O12 1.2981(5) -0.0706(3) 0.7030(4) 0.034(5) Uani ? ? O S4 1.1422(2) 0.0749(1) 0.7987(2) 0.033(2) Uani ? ? S C33 1.1048(7) 0.0503(4) 0.2239(6) 0.020(6) Uani ? ? C C34 1.0949(7) 0.0807(4) 0.1643(6) 0.020(6) Uani ? ? C C35 1.0676(7) 0.0550(5) 0.1056(6) 0.027(7) Uani ? ? C C36 1.0487(7) -0.0004(4) 0.1071(6) 0.029(7) Uani ? ? C C37 1.4394(8) 0.4698(4) 0.3340(6) 0.027(7) Uani ? ? C C38 1.0869(7) -0.0050(4) 0.2233(6) 0.027(7) Uani ? ? C O13 1.1156(5) 0.1349(3) 0.1618(4) 0.021(4) Uani ? ? O C39 1.0528(7) 0.1702(4) 0.1849(6) 0.023(6) Uani ? ? C C40 1.0822(8) 0.2280(4) 0.1887(6) 0.028(7) Uani ? ? C O14 1.1469(5) 0.2414(3) 0.1620(4) 0.038(5) Uani ? ? O O15 1.0375(6) 0.2603(3) 0.2180(5) 0.043(5) Uani ? ? O S5 1.0457(2) 0.0917(1) 0.0311(2) 0.032(2) Uani ? ? S C41 1.1370(8) 0.1234(4) 0.0099(6) 0.026(6) Uani ? ? C C42 1.2078(8) 0.0952(4) -0.0001(6) 0.026(6) Uani ? ? C C43 1.2763(7) 0.1202(4) -0.0249(5) 0.023(6) Uani ? ? C C44 1.2734(8) 0.1750(5) -0.0397(6) 0.033(7) Uani ? ? C C45 1.2032(9) 0.2048(5) -0.0292(6) 0.033(7) Uani ? ? C C46 1.1349(9) 0.1790(5) -0.0029(6) 0.039(8) Uani ? ? C O16 1.2107(5) 0.0402(3) 0.0175(4) 0.023(4) Uani ? ? O C47 1.1915(9) 0.0053(5) -0.0396(6) 0.032(7) Uani ? ? C C48 1.3209(8) 0.4476(4) 0.5183(6) 0.028(7) Uani ? ? C O17 1.3034(6) 0.4327(3) 0.4597(4) 0.040(5) Uani ? ? O O18 1.3492(6) 0.4183(3) 0.5643(4) 0.041(5) Uani ? ? O S6 1.3647(2) 0.0840(1) -0.0433(2) 0.033(2) Uani ? ? S C49 1.3910(8) 0.0540(4) 0.0362(6) 0.030(7) Uani ? ? C C50 1.4017(7) 0.0855(4) 0.0949(6) 0.025(6) Uani ? ? C C51 1.4298(8) 0.0608(4) 0.1529(6) 0.029(7) Uani ? ? C C52 1.4495(8) 0.0064(5) 0.1528(6) 0.031(7) Uani ? ? C C53 1.0611(8) 0.4751(5) 0.4042(7) 0.035(7) Uani ? ? C C54 1.4083(8) -0.0005(4) 0.0366(6) 0.030(7) Uani ? ? C O19 1.3792(5) 0.1390(3) 0.0945(4) 0.023(4) Uani ? ? O C55 1.4448(8) 0.1746(4) 0.0777(6) 0.031(7) Uani ? ? C C56 1.4171(8) 0.2334(4) 0.0720(6) 0.030(7) Uani ? ? C O20 1.3485(5) 0.2453(3) 0.0940(4) 0.035(5) Uani ? ? O O21 1.4652(6) 0.2649(3) 0.0476(5) 0.043(5) Uani ? ? O S7 1.4492(2) 0.0995(1) 0.2271(2) 0.031(2) Uani ? ? S C57 1.3545(8) 0.1292(4) 0.2469(6) 0.026(6) Uani ? ? C C58 1.2854(8) 0.0974(4) 0.2559(5) 0.024(6) Uani ? ? C C59 1.2176(8) 0.1207(4) 0.2825(6) 0.022(6) Uani ? ? C C60 1.2163(8) 0.1754(4) 0.2995(6) 0.034(7) Uani ? ? C C61 1.2840(9) 0.2065(4) 0.2889(6) 0.037(7) Uani ? ? C C62 1.3521(8) 0.1836(4) 0.2624(6) 0.033(7) Uani ? ? C O22 1.2857(5) 0.0432(3) 0.2374(4) 0.026(4) Uani ? ? O C63 1.3109(9) 0.0077(5) 0.2923(6) 0.035(7) Uani ? ? C C64 1.1836(8) 0.4503(4) 0.2300(6) 0.031(7) Uani ? ? C O23 1.1561(6) 0.4195(3) 0.1848(4) 0.039(5) Uani ? ? O O24 1.2047(6) 0.4355(3) 0.2875(4) 0.039(5) Uani ? ? O S8 1.1318(2) 0.0818(1) 0.3018(2) 0.033(2) Uani ? ? S O25 1.4206(8) -0.1758(5) 0.6393(6) 0.099(9) Uani ? ? O C65 1.021(1) 0.2885(8) 0.8897(8) 0.07(1) Uani ? ? C O26 1.0875(9) -0.1709(5) 0.6011(6) 0.106(9) Uani ? ? O C66 1.665(1) 0.1585(6) 0.5322(7) 0.06(1) Uani ? ? C O27 1.6869(7) 0.1540(4) 0.4621(5) 0.063(6) Uani ? ? O C67 0.828(1) 0.1631(7) 0.2234(8) 0.07(1) Uani ? ? C O28 0.7999(7) 0.1606(4) 0.2956(6) 0.077(7) Uani ? ? O C68 0.664(1) 0.1538(6) 0.0469(9) 0.06(1) Uani ? ? C O29 0.6225(8) 0.1027(4) 0.0627(5) 0.072(7) Uani ? ? O C69 0.521(2) 0.204(1) 0.893(1) 0.16(2) Uani ? ? C O30 0.515(1) 0.2573(7) 0.8559(7) 0.13(1) Uani ? ? O O31 1.1717(7) -0.1735(4) 0.0826(5) 0.068(7) Uani ? ? O O32 0.9075(7) 0.1767(4) 0.7948(5) 0.071(7) Uani ? ? O O33 1.8163(7) 0.1619(4) 0.6768(6) 0.075(7) Uani ? ? O O34 1.1839(9) 0.3312(5) 0.3350(6) 0.10(1) Uani ? ? O H1 1.0339 -0.0197 0.5634 0.0430 Uiso calc C4 H H2 1.0537 -0.0711 0.6592 0.0505 Uiso calc C5 H H3 1.1123 -0.0318 0.7554 0.0459 Uiso calc C6 H H4 1.0310 0.1481 0.7241 0.0391 Uiso calc C7 H H5 1.0109 0.1621 0.6497 0.0391 Uiso calc C7 H H6 1.3191 0.1952 0.4465 0.0336 Uiso calc C12 H H7 1.2003 0.2435 0.4652 0.0480 Uiso calc C13 H H8 1.0882 0.2007 0.5064 0.0411 Uiso calc C14 H H9 1.2244 0.0107 0.4238 0.0441 Uiso calc C15 H H10 1.1353 0.0181 0.4428 0.0441 Uiso calc C15 H H11 1.4776 -0.0187 0.6810 0.0501 Uiso calc C20 H H12 1.4514 -0.0672 0.5815 0.0490 Uiso calc C21 H H13 1.3957 -0.0235 0.4868 0.0415 Uiso calc C22 H H14 1.4655 0.1607 0.5347 0.0385 Uiso calc C23 H H15 1.4866 0.1674 0.6105 0.0385 Uiso calc C23 H H16 1.1829 0.1849 0.8146 0.0444 Uiso calc C28 H H17 1.2997 0.2351 0.7992 0.0487 Uiso calc C29 H H18 1.4121 0.1975 0.7519 0.0440 Uiso calc C30 H H19 1.2829 -0.0008 0.8218 0.0428 Uiso calc C31 H H20 1.3719 0.0090 0.8039 0.0428 Uiso calc C31 H H21 1.3304 0.6911 0.1820 0.0480 Uiso calc ? H H22 1.2163 0.7439 0.2001 0.0530 Uiso calc ? H H23 1.1022 0.7055 0.2453 0.0450 Uiso calc ? H H24 1.2270 0.5102 0.1729 0.0513 Uiso calc ? H H25 1.1380 0.5190 0.1911 0.0513 Uiso calc ? H H26 1.4723 0.4824 0.4322 0.0385 Uiso calc ? H H27 1.4496 0.4321 0.3338 0.0433 Uiso calc C37 H H28 1.4069 0.4747 0.2364 0.0370 Uiso calc ? H H29 1.4632 0.6589 0.2718 0.0334 Uiso calc ? H H30 1.4919 0.6683 0.3455 0.0334 Uiso calc ? H H31 1.1807 0.6924 0.5570 0.0447 Uiso calc ? H H32 1.2985 0.7422 0.5397 0.0467 Uiso calc ? H H33 1.4120 0.6993 0.4939 0.0534 Uiso calc ? H H34 1.2657 0.5066 0.5702 0.0534 Uiso calc ? H H35 1.3563 0.5180 0.5611 0.0534 Uiso calc ? H H36 1.0292 0.4904 0.3073 0.0410 Uiso calc ? H H37 1.0480 0.4378 0.4035 0.0482 Uiso calc C53 H H38 1.1003 0.4785 0.5028 0.0409 Uiso calc ? H H39 1.0340 0.6636 0.4641 0.0416 Uiso calc ? H H40 1.0146 0.6720 0.3882 0.0416 Uiso calc ? H H41 1.0235 0.2915 0.9373 0.0954 Uiso calc C65 H H42 0.9687 0.2982 0.8738 0.0954 Uiso calc C65 H H43 1.0321 0.2523 0.8770 0.0954 Uiso calc C65 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol AG1 0.0456(7) 0.0526(6) 0.0566(7) -0.0042(6) 0.0128(6) 0.0002(6) Ag AG2 0.0477(7) 0.0396(5) 0.0303(5) 0.0007(6) -0.0076(5) 0.0014(5) Ag AG3 0.0681(9) 0.0317(5) 0.0643(7) -0.0109(6) 0.0015(7) -0.0058(5) Ag AG4 0.0767(9) 0.0293(5) 0.0502(6) -0.0155(6) 0.0022(6) -0.0046(5) Ag AG5 0.0387(6) 0.0504(6) 0.0453(6) 0.0013(6) 0.0065(5) -0.0034(5) Ag AG6 0.192(2) 0.0294(6) 0.0698(8) -0.0362(8) -0.027(1) 0.0010(6) Ag AG7 0.0787(9) 0.0277(5) 0.0802(8) 0.0085(6) -0.0198(7) 0.0090(5) Ag AG8 0.0605(8) 0.0492(6) 0.0354(5) 0.0042(6) -0.0076(6) -0.0019(5) Ag C1 0.023(7) 0.031(6) 0.029(7) -0.000(6) 0.006(6) -0.009(5) C C2 0.015(7) 0.025(6) 0.035(7) 0.002(5) -0.009(6) 0.001(5) C C3 0.023(7) 0.036(6) 0.025(6) -0.004(6) -0.000(6) -0.009(5) C C4 0.030(8) 0.025(6) 0.044(7) -0.006(6) 0.014(7) -0.011(6) C C5 0.036(8) 0.019(6) 0.061(9) -0.008(6) 0.010(7) -0.004(6) C C6 0.031(8) 0.024(6) 0.050(8) -0.005(6) -0.004(7) 0.019(6) C O1 0.020(5) 0.013(3) 0.035(4) -0.000(3) 0.007(4) -0.003(3) O C7 0.034(8) 0.033(6) 0.024(6) -0.002(6) -0.001(6) -0.000(5) C C8 0.038(8) 0.022(6) 0.032(7) 0.002(6) -0.008(7) 0.003(5) C O2 0.051(6) 0.030(4) 0.056(6) 0.011(4) 0.007(5) -0.015(4) O O3 0.047(6) 0.015(4) 0.053(5) -0.003(4) 0.001(5) -0.006(4) O S1 0.026(2) 0.035(2) 0.032(2) 0.000(2) -0.006(2) -0.004(1) S C9 0.040(8) 0.028(6) 0.007(5) 0.003(6) -0.004(6) -0.003(5) C C10 0.026(7) 0.029(6) 0.015(6) 0.001(6) -0.006(5) -0.004(5) C C11 0.016(7) 0.033(6) 0.028(6) -0.005(6) -0.013(6) -0.002(5) C C12 0.022(7) 0.036(6) 0.020(6) -0.015(5) 0.003(6) 0.003(5) C C13 0.054(9) 0.021(6) 0.036(7) 0.006(6) -0.006(7) 0.007(5) C C14 0.032(8) 0.023(6) 0.039(7) 0.002(6) -0.007(7) -0.004(5) C O4 0.034(5) 0.015(3) 0.022(4) -0.004(4) -0.007(4) 0.004(3) O C15 0.047(9) 0.029(6) 0.026(6) 0.003(6) 0.003(7) -0.009(5) C C16 0.027(8) 0.028(6) 0.034(7) -0.010(6) 0.005(6) -0.007(5) C O5 0.046(6) 0.032(4) 0.030(5) 0.009(4) -0.001(5) 0.003(4) O O6 0.039(6) 0.028(4) 0.048(5) -0.008(4) -0.003(5) -0.004(4) O S2 0.032(2) 0.032(2) 0.026(2) 0.001(2) 0.000(2) -0.001(1) S C17 0.013(7) 0.024(5) 0.038(7) -0.002(5) 0.003(6) 0.007(5) C C18 0.009(6) 0.023(5) 0.040(7) -0.000(5) 0.004(6) 0.006(5) C C19 0.012(7) 0.027(6) 0.035(7) 0.001(5) 0.006(6) 0.009(5) C C20 0.033(8) 0.024(6) 0.058(8) 0.003(6) -0.009(7) 0.013(6) C C21 0.028(8) 0.022(6) 0.063(9) 0.002(6) 0.016(7) 0.006(6) C C22 0.023(8) 0.032(6) 0.041(7) -0.004(6) 0.004(6) -0.002(6) C O7 0.024(5) 0.012(3) 0.033(4) -0.004(3) 0.003(4) 0.003(3) O C23 0.034(8) 0.019(6) 0.035(7) 0.003(6) -0.005(6) -0.001(5) C C24 0.048(9) 0.016(5) 0.019(6) -0.008(6) -0.003(6) -0.001(5) C O8 0.038(6) 0.024(4) 0.047(5) 0.008(4) 0.013(5) 0.001(4) O O9 0.041(6) 0.029(4) 0.053(6) -0.010(4) 0.008(5) 0.004(4) O S3 0.032(2) 0.038(2) 0.031(2) 0.001(2) -0.007(2) 0.009(1) S C25 0.030(8) 0.030(6) 0.029(7) -0.005(6) -0.004(6) 0.006(5) C C26 0.036(8) 0.012(5) 0.026(6) -0.005(5) -0.003(6) -0.003(5) C C27 0.036(8) 0.026(6) 0.018(6) 0.001(6) 0.000(6) 0.007(5) C C28 0.043(8) 0.032(6) 0.027(6) 0.006(6) -0.013(6) -0.010(5) C C29 0.052(9) 0.028(6) 0.032(7) -0.004(7) 0.009(7) -0.001(6) C C30 0.038(8) 0.031(6) 0.032(7) -0.005(6) 0.000(6) 0.000(6) C O10 0.031(5) 0.017(3) 0.021(4) 0.001(4) -0.006(4) -0.002(3) O C31 0.035(8) 0.037(6) 0.026(7) 0.005(6) -0.009(6) -0.001(5) C C32 0.023(7) 0.025(6) 0.042(7) -0.004(5) 0.014(6) -0.001(5) C O11 0.049(6) 0.029(4) 0.039(5) -0.014(4) 0.002(5) -0.009(4) O O12 0.054(6) 0.031(4) 0.023(4) -0.008(4) -0.010(4) -0.003(4) O S4 0.039(2) 0.039(2) 0.023(2) -0.000(2) 0.003(2) 0.004(1) S C33 0.014(6) 0.019(5) 0.029(6) -0.004(5) 0.008(5) 0.003(5) C C34 0.021(7) 0.011(5) 0.032(7) -0.002(5) 0.004(6) -0.000(5) C C35 0.025(8) 0.035(6) 0.022(6) -0.003(6) -0.005(6) -0.004(5) C C36 0.023(7) 0.026(6) 0.039(7) -0.003(5) -0.003(6) -0.020(5) C C37 0.037(8) 0.010(5) 0.053(8) 0.004(5) 0.014(7) 0.001(5) C C38 0.019(7) 0.029(6) 0.039(7) -0.008(5) 0.015(6) 0.005(5) C O13 0.028(5) 0.012(3) 0.027(4) -0.002(3) -0.002(4) -0.002(3) O C39 0.014(7) 0.021(5) 0.042(7) 0.010(5) -0.006(6) -0.006(5) C C40 0.038(8) 0.022(6) 0.027(7) 0.014(6) -0.010(6) -0.001(5) C O14 0.047(6) 0.023(4) 0.051(5) -0.002(4) 0.003(5) -0.001(4) O O15 0.057(6) 0.025(4) 0.056(6) 0.014(4) 0.008(5) -0.008(4) O S5 0.031(2) 0.034(2) 0.030(2) -0.000(2) -0.007(2) -0.005(1) S C41 0.037(8) 0.019(5) 0.025(6) -0.006(6) -0.011(6) -0.002(5) C C42 0.042(8) 0.019(5) 0.022(6) 0.009(6) -0.010(6) -0.006(5) C C43 0.022(7) 0.026(6) 0.020(6) 0.004(5) 0.004(6) -0.001(5) C C44 0.047(9) 0.031(6) 0.025(6) 0.003(6) -0.007(7) -0.001(5) C C45 0.06(1) 0.027(6) 0.025(7) 0.003(6) -0.007(7) 0.000(5) C C46 0.06(1) 0.033(6) 0.028(7) 0.011(7) 0.000(7) 0.007(6) C O16 0.026(5) 0.019(4) 0.025(4) -0.002(4) 0.002(4) -0.002(3) O C47 0.08(1) 0.023(6) 0.017(6) -0.010(7) -0.008(7) 0.001(5) C C48 0.030(8) 0.017(5) 0.041(7) -0.005(6) -0.001(6) 0.002(5) C O17 0.063(7) 0.024(4) 0.043(5) 0.006(4) 0.004(5) -0.005(4) O O18 0.057(6) 0.025(4) 0.049(5) 0.007(4) -0.012(5) 0.008(4) O S6 0.039(2) 0.033(2) 0.027(2) -0.000(2) 0.005(2) 0.001(1) S C49 0.028(8) 0.026(6) 0.036(7) 0.000(6) 0.005(6) -0.002(5) C C50 0.026(7) 0.022(5) 0.028(6) -0.001(5) -0.004(6) 0.001(5) C C51 0.033(8) 0.023(6) 0.032(7) 0.003(6) 0.007(6) 0.004(5) C C52 0.036(8) 0.029(6) 0.029(7) 0.010(6) 0.005(6) 0.008(5) C C53 0.030(8) 0.025(6) 0.055(8) -0.017(6) 0.002(7) -0.010(6) C C54 0.028(8) 0.022(6) 0.044(7) 0.005(6) 0.004(7) -0.008(5) C O19 0.028(5) 0.015(3) 0.031(4) 0.000(3) -0.000(4) 0.003(3) O C55 0.035(8) 0.020(6) 0.041(7) -0.005(6) 0.004(7) 0.006(5) C C56 0.034(8) 0.028(6) 0.029(7) 0.006(6) -0.009(6) -0.000(5) C O20 0.041(6) 0.018(4) 0.061(6) -0.002(4) -0.005(5) 0.002(4) O O21 0.050(6) 0.025(4) 0.066(6) -0.008(4) -0.002(5) 0.022(4) O S7 0.032(2) 0.030(2) 0.032(2) 0.002(2) -0.007(2) 0.004(1) S C57 0.033(8) 0.025(6) 0.021(6) 0.001(6) -0.001(6) 0.001(5) C C58 0.049(9) 0.018(5) 0.016(6) 0.004(6) -0.011(6) -0.001(5) C C59 0.037(8) 0.013(5) 0.023(6) -0.004(5) -0.005(6) 0.001(5) C C60 0.054(9) 0.022(6) 0.034(7) 0.001(6) -0.018(7) -0.002(5) C C61 0.06(1) 0.021(6) 0.037(7) 0.010(6) -0.021(7) -0.014(5) C C62 0.040(8) 0.021(6) 0.041(7) -0.009(6) -0.023(7) 0.002(5) C O22 0.041(5) 0.016(4) 0.026(4) -0.002(4) -0.000(4) -0.001(3) O C63 0.07(1) 0.023(6) 0.028(7) 0.006(7) 0.001(7) 0.011(5) C C64 0.034(8) 0.025(6) 0.034(7) -0.001(6) -0.001(6) -0.006(5) C O23 0.052(6) 0.028(4) 0.041(5) -0.006(4) 0.004(5) -0.002(4) O O24 0.073(7) 0.025(4) 0.033(5) 0.007(5) -0.005(5) -0.003(4) O S8 0.038(2) 0.033(2) 0.027(2) -0.001(2) 0.002(2) 0.004(1) S O25 0.14(1) 0.147(9) 0.047(7) 0.095(7) -0.011(7) -0.013(7) O C65 0.06(1) 0.11(1) 0.05(1) -0.00(1) -0.020(9) 0.01(1) C O26 0.16(1) 0.14(1) 0.055(7) -0.080(9) -0.030(8) 0.015(7) O C66 0.07(1) 0.067(9) 0.046(9) 0.011(9) 0.013(9) 0.003(8) C O27 0.089(8) 0.060(6) 0.047(6) 0.030(6) -0.015(6) -0.010(5) O C67 0.07(1) 0.07(1) 0.07(1) -0.00(1) 0.01(1) 0.005(9) C O28 0.110(9) 0.051(6) 0.082(7) -0.036(6) -0.017(7) 0.009(6) O C68 0.06(1) 0.043(8) 0.09(1) -0.000(8) 0.01(1) 0.009(9) C O29 0.11(1) 0.063(6) 0.057(7) -0.003(7) -0.009(7) -0.019(5) O C69 0.23(3) 0.15(2) 0.13(2) -0.06(2) -0.02(2) 0.08(1) C O30 0.15(1) 0.16(1) 0.08(1) -0.03(1) -0.00(1) 0.01(1) O O31 0.110(9) 0.052(6) 0.054(6) -0.004(6) 0.004(7) -0.002(5) O O32 0.087(8) 0.055(6) 0.077(7) -0.000(6) 0.025(7) 0.002(6) O O33 0.088(9) 0.057(6) 0.084(8) -0.009(6) 0.011(7) -0.007(6) O O34 0.16(1) 0.090(9) 0.072(8) 0.011(9) -0.014(9) -0.003(7) O # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag AG1 O3 2.26(1) . . ? AG1 O8 2.21(1) . . ? AG2 O5 2.306(9) . . ? AG2 O12 2.293(8) . . ? C1 C2 1.41(2) . . ? C1 C6 1.38(2) . . ? C1 S4 1.78(1) . . ? C2 C3 1.39(2) . . ? C2 O1 1.40(1) . . ? C3 C4 1.40(2) . . ? C3 S1 1.79(1) . . ? C4 C5 1.36(2) . . ? C5 C6 1.39(2) . . ? O1 C7 1.44(1) . . ? C7 C8 1.50(2) . . ? C8 O2 1.28(2) . . ? C8 O3 1.25(2) . . ? S1 C9 1.80(1) . . ? C9 C10 1.40(2) . . ? C9 C14 1.38(2) . . ? C10 C11 1.39(2) . . ? C10 O4 1.41(1) . . ? C11 C12 1.40(2) . . ? C11 S2 1.78(1) . . ? C12 C13 1.41(2) . . ? C13 C14 1.37(2) . . ? O4 C15 1.44(1) . . ? C15 C16 1.52(2) . . ? C16 O5 1.25(1) . . ? C16 O6 1.26(1) . . ? S2 C17 1.78(1) . . ? C17 C18 1.42(2) . . ? C17 C22 1.40(2) . . ? C18 C19 1.42(2) . . ? C18 O7 1.36(1) . . ? C19 C20 1.41(2) . . ? C19 S3 1.78(1) . . ? C20 C21 1.40(2) . . ? C21 C22 1.40(2) . . ? O7 C23 1.44(1) . . ? C23 C24 1.52(2) . . ? C24 O8 1.23(2) . . ? C24 O9 1.27(1) . . ? S3 C25 1.78(1) . . ? C25 C26 1.38(2) . . ? C25 C30 1.42(2) . . ? C26 C27 1.40(2) . . ? C26 O10 1.41(1) . . ? C27 C28 1.39(2) . . ? C27 S4 1.79(1) . . ? C28 C29 1.39(2) . . ? C29 C30 1.37(2) . . ? O10 C31 1.45(1) . . ? C31 C32 1.52(2) . . ? C32 O11 1.28(1) . 2_746 ? C32 O12 1.24(1) . . ? C33 C34 1.41(2) . . ? C33 C38 1.40(2) . . ? C33 S8 1.78(1) . . ? C34 C35 1.40(2) . . ? C34 O13 1.39(1) . . ? C35 C36 1.41(2) . . ? C35 S5 1.77(1) . . ? C36 C37 1.40(2) . 2_745 ? C37 C38 1.36(2) . 2_755 ? O13 C39 1.45(1) . . ? C39 C40 1.51(2) . . ? C40 O14 1.26(2) . . ? C40 O15 1.25(1) . . ? S5 C41 1.77(1) . . ? C41 C42 1.39(2) . . ? C41 C46 1.40(2) . . ? C42 C43 1.40(2) . . ? C42 O16 1.41(1) . . ? C43 C44 1.39(2) . . ? C43 S6 1.77(1) . . ? C44 C45 1.40(2) . . ? C45 C46 1.41(2) . . ? O16 C47 1.46(1) . . ? C47 C48 1.50(2) . 2_745 ? C48 O17 1.25(1) . . ? C48 O18 1.25(1) . . ? S6 C49 1.79(1) . . ? C49 C50 1.41(2) . . ? C49 C54 1.38(2) . . ? C50 C51 1.38(2) . . ? C50 O19 1.38(1) . . ? C51 C52 1.39(2) . . ? C51 S7 1.78(1) . . ? C52 C53 1.38(2) . 2_745 ? C53 C54 1.41(2) . 2_755 ? O19 C55 1.45(1) . . ? C55 C56 1.53(2) . . ? C56 O20 1.27(2) . . ? C56 O21 1.23(2) . . ? S7 C57 1.79(1) . . ? C57 C58 1.41(2) . . ? C57 C62 1.38(2) . . ? C58 C59 1.38(2) . . ? C58 O22 1.39(1) . . ? C59 C60 1.40(2) . . ? C59 S8 1.77(1) . . ? C60 C61 1.39(2) . . ? C61 C62 1.38(2) . . ? O22 C63 1.46(1) . . ? C63 C64 1.49(2) . 2_745 ? C64 O23 1.26(1) . . ? C64 O24 1.25(1) . . ? O25 C65 1.44(2) . 2_746 ? C66 O27 1.45(2) . . ? C67 O28 1.52(2) . . ? C68 O29 1.48(2) . . ? C69 O30 1.50(3) . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 AG1 O8 121.6(3) . . . ? O5 AG2 O12 103.6(3) . . . ? C2 C1 C6 118(1) . . . ? C2 C1 S4 121.9(9) . . . ? C6 C1 S4 119(1) . . . ? C1 C2 C3 120(1) . . . ? C1 C2 O1 119(1) . . . ? C3 C2 O1 120(1) . . . ? C2 C3 C4 119(1) . . . ? C2 C3 S1 121.0(9) . . . ? C4 C3 S1 119(1) . . . ? C3 C4 C5 120(1) . . . ? C4 C5 C6 119(1) . . . ? C1 C6 C5 120(1) . . . ? C2 O1 C7 112.8(9) . . . ? O1 C7 C8 111(1) . . . ? C7 C8 O2 113(1) . . . ? C7 C8 O3 122(1) . . . ? O2 C8 O3 124(1) . . . ? C3 S1 C9 104.4(6) . . . ? S1 C9 C10 120.1(9) . . . ? S1 C9 C14 118(1) . . . ? C10 C9 C14 120(1) . . . ? C9 C10 C11 119(1) . . . ? C9 C10 O4 120(1) . . . ? C11 C10 O4 119(1) . . . ? C10 C11 C12 119(1) . . . ? C10 C11 S2 121.8(9) . . . ? C12 C11 S2 118(1) . . . ? C11 C12 C13 119(1) . . . ? C12 C13 C14 121(1) . . . ? C9 C14 C13 119(1) . . . ? C10 O4 C15 113.2(8) . . . ? O4 C15 C16 111(1) . . . ? C15 C16 O5 120(1) . . . ? C15 C16 O6 114(1) . . . ? O5 C16 O6 125(1) . . . ? C11 S2 C17 102.8(6) . . . ? S2 C17 C18 120.9(8) . . . ? S2 C17 C22 117(1) . . . ? C18 C17 C22 121(1) . . . ? C17 C18 C19 118(1) . . . ? C17 C18 O7 121(1) . . . ? C19 C18 O7 120(1) . . . ? C18 C19 C20 120(1) . . . ? C18 C19 S3 119.8(9) . . . ? C20 C19 S3 119(1) . . . ? C19 C20 C21 119(1) . . . ? C20 C21 C22 120(1) . . . ? C17 C22 C21 119(1) . . . ? C18 O7 C23 112.8(9) . . . ? O7 C23 C24 110(1) . . . ? C23 C24 O8 122(1) . . . ? C23 C24 O9 111(1) . . . ? O8 C24 O9 125(1) . . . ? C19 S3 C25 103.8(6) . . . ? S3 C25 C26 123.5(9) . . . ? S3 C25 C30 116(1) . . . ? C26 C25 C30 119(1) . . . ? C25 C26 C27 120(1) . . . ? C25 C26 O10 119(1) . . . ? C27 C26 O10 119(1) . . . ? C26 C27 C28 120(1) . . . ? C26 C27 S4 121.4(9) . . . ? C28 C27 S4 118(1) . . . ? C27 C28 C29 118(1) . . . ? C28 C29 C30 122(1) . . . ? C25 C30 C29 118(1) . . . ? C26 O10 C31 113.2(8) . . . ? O10 C31 C32 110(1) . . . ? C31 C32 O11 112(1) . . 2_746 ? C31 C32 O12 121(1) . . . ? O11 C32 O12 125(1) . 2_746 . ? C1 S4 C27 103.9(6) . . . ? C34 C33 C38 119(1) . . . ? C34 C33 S8 121.4(8) . . . ? C38 C33 S8 118.9(9) . . . ? C33 C34 C35 119(1) . . . ? C33 C34 O13 121(1) . . . ? C35 C34 O13 119(1) . . . ? C34 C35 C36 119(1) . . . ? C34 C35 S5 121.5(9) . . . ? C36 C35 S5 118.4(9) . . . ? C35 C36 C37 120(1) . . 2_745 ? C36 C37 C38 119(1) . 2_755 2_755 ? C33 C38 C37 121(1) . . 2_745 ? C34 O13 C39 113.0(9) . . . ? O13 C39 C40 110(1) . . . ? C39 C40 O14 120(1) . . . ? C39 C40 O15 115(1) . . . ? O14 C40 O15 123(1) . . . ? C35 S5 C41 105.3(6) . . . ? S5 C41 C42 123.2(9) . . . ? S5 C41 C46 117(1) . . . ? C42 C41 C46 119(1) . . . ? C41 C42 C43 122(1) . . . ? C41 C42 O16 118(1) . . . ? C43 C42 O16 119(1) . . . ? C42 C43 C44 118(1) . . . ? C42 C43 S6 122.6(9) . . . ? C44 C43 S6 118(1) . . . ? C43 C44 C45 120(1) . . . ? C44 C45 C46 119(1) . . . ? C41 C46 C45 119(1) . . . ? C42 O16 C47 111.9(8) . . . ? O16 C47 C48 111(1) . . 2_745 ? C47 C48 O17 120(1) . 2_755 . ? C47 C48 O18 113(1) . 2_755 . ? O17 C48 O18 125(1) . . . ? C43 S6 C49 102.4(6) . . . ? S6 C49 C50 121.6(9) . . . ? S6 C49 C54 117(1) . . . ? C50 C49 C54 120(1) . . . ? C49 C50 C51 118(1) . . . ? C49 C50 O19 119(1) . . . ? C51 C50 O19 121(1) . . . ? C50 C51 C52 120(1) . . . ? C50 C51 S7 120.6(9) . . . ? C52 C51 S7 118(1) . . . ? C51 C52 C53 121(1) . . 2_745 ? C52 C53 C54 118(1) . 2_755 2_755 ? C49 C54 C53 119(1) . . 2_745 ? C50 O19 C55 112.3(9) . . . ? O19 C55 C56 111(1) . . . ? C55 C56 O20 117(1) . . . ? C55 C56 O21 115(1) . . . ? O20 C56 O21 126(1) . . . ? C51 S7 C57 104.9(6) . . . ? S7 C57 C58 121.6(9) . . . ? S7 C57 C62 118(1) . . . ? C58 C57 C62 119(1) . . . ? C57 C58 C59 119(1) . . . ? C57 C58 O22 119(1) . . . ? C59 C58 O22 120(1) . . . ? C58 C59 C60 121(1) . . . ? C58 C59 S8 121.6(9) . . . ? C60 C59 S8 117(1) . . . ? C59 C60 C61 118(1) . . . ? C60 C61 C62 120(1) . . . ? C57 C62 C61 120(1) . . . ? C58 O22 C63 112.8(9) . . . ? O22 C63 C64 111(1) . . 2_745 ? C63 C64 O23 112(1) . 2_755 . ? C63 C64 O24 122(1) . 2_755 . ? O23 C64 O24 124(1) . . . ? C33 S8 C59 103.8(6) . . . ?