# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Richard Lagow' 'Yuan-Te Fu' _publ_contact_author_name 'Prof Richard Lagow' _publ_contact_author_address ; Chemistry and Biochemistry The University of Texas at Austin 1 University Station, A5300 Austin Texas 78712 UNITED STATES OF AMERICA ; _publ_contact_author_email RJLAGOW@MAIL.UTEXAS.EDU _publ_requested_journal 'Chemical Communications' _publ_section_title ; Hexakis(isopropylthio)-1,5-hexadien-3-yne and its fluorescent Ag(I) coordination polymers: assembly of helicates with thioether sites ; data_agiso _database_code_depnum_ccdc_archive 'CCDC 224823' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H42 Ag2 F6 O6 S8' _chemical_formula_weight 1036.82 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' 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.5105(2) _cell_length_b 12.7713(2) _cell_length_c 12.9300(2) _cell_angle_alpha 87.501(1) _cell_angle_beta 77.200(1) _cell_angle_gamma 82.947(1) _cell_volume 1999.03(5) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needles _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.723 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1044 _exptl_absorpt_coefficient_mu 1.461 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13090 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_sigmaI/netI 0.0747 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 27.50 _reflns_number_total 9048 _reflns_number_gt 6381 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+2.3368P] 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 9048 _refine_ls_number_parameters 433 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0795 _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.1248 _refine_ls_wR_factor_gt 0.1105 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.39285(3) 0.18676(3) 0.79951(3) 0.02606(11) Uani 1 1 d . . . Ag2 Ag 0.18322(3) -0.08452(3) 0.80338(3) 0.03123(12) Uani 1 1 d . . . S1B S 0.42913(10) 0.28161(9) 0.95466(9) 0.0256(3) Uani 1 1 d . . . S2B S 0.53855(9) 0.29888(8) 0.69684(8) 0.0192(2) Uani 1 1 d . . . S3B S 0.59640(10) 0.51481(9) 0.73630(9) 0.0249(3) Uani 1 1 d . . . C1B C 0.5012(4) 0.4697(3) 0.9653(3) 0.0224(10) Uani 1 1 d . . . C2B C 0.4940(4) 0.3919(3) 0.8925(3) 0.0204(9) Uani 1 1 d . . . C3B C 0.5376(3) 0.3992(3) 0.7871(3) 0.0190(9) Uani 1 1 d . . . C4B C 0.2959(4) 0.3454(5) 1.0283(4) 0.0430(15) Uani 1 1 d . . . H4B H 0.3090 0.3951 1.0764 0.052 Uiso 1 1 d R . . C5B C 0.2278(5) 0.4035(5) 0.9549(5) 0.0524(17) Uani 1 1 d . . . H5BA H 0.1591 0.4369 0.9951 0.079 Uiso 1 1 d R . . H5BB H 0.2684 0.4559 0.9137 0.079 Uiso 1 1 d R . . H5BC H 0.2136 0.3528 0.9085 0.079 Uiso 1 1 d R . . C6B C 0.2405(6) 0.2565(6) 1.0919(5) 0.066(2) Uani 1 1 d . . . H6BA H 0.1704 0.2843 1.1343 0.098 Uiso 1 1 d R . . H6BB H 0.2294 0.2065 1.0431 0.098 Uiso 1 1 d R . . H6BC H 0.2859 0.2222 1.1371 0.098 Uiso 1 1 d R . . C7B C 0.4817(4) 0.3708(4) 0.5909(3) 0.0247(10) Uani 1 1 d . . . H7B H 0.5339 0.4163 0.5540 0.030 Uiso 1 1 d R . . C8B C 0.4742(4) 0.2859(4) 0.5145(4) 0.0332(12) Uani 1 1 d . . . H8BA H 0.4460 0.3181 0.4559 0.050 Uiso 1 1 d R . . H8BB H 0.5451 0.2469 0.4883 0.050 Uiso 1 1 d R . . H8BC H 0.4242 0.2389 0.5523 0.050 Uiso 1 1 d R . . C9B C 0.3719(4) 0.4369(4) 0.6329(4) 0.0353(12) Uani 1 1 d . . . H9BA H 0.3454 0.4736 0.5755 0.053 Uiso 1 1 d R . . H9BB H 0.3194 0.3910 0.6683 0.053 Uiso 1 1 d R . . H9BC H 0.3816 0.4871 0.6822 0.053 Uiso 1 1 d R . . C10B C 0.7333(4) 0.4655(4) 0.6605(4) 0.0249(10) Uani 1 1 d . . . H10B H 0.7267 0.4219 0.6041 0.030 Uiso 1 1 d R . . C11B C 0.8004(5) 0.4019(5) 0.7299(5) 0.0458(15) Uani 1 1 d . . . H11A H 0.8720 0.3760 0.6891 0.069 Uiso 1 1 d R . . H11B H 0.8085 0.4471 0.7845 0.069 Uiso 1 1 d R . . H11C H 0.7627 0.3434 0.7617 0.069 Uiso 1 1 d R . . C12B C 0.7858(4) 0.5620(4) 0.6123(4) 0.0397(13) Uani 1 1 d . . . H12A H 0.8586 0.5429 0.5702 0.060 Uiso 1 1 d R . . H12B H 0.7407 0.6003 0.5689 0.060 Uiso 1 1 d R . . H12C H 0.7901 0.6056 0.6696 0.060 Uiso 1 1 d R . . S1A S 0.36112(9) -0.00619(8) 0.82476(8) 0.0189(2) Uani 1 1 d . . . S2A S 0.14936(9) -0.09218(10) 1.00290(9) 0.0249(3) Uani 1 1 d . . . S3A S 0.29837(9) -0.10580(10) 1.16057(9) 0.0244(3) Uani 1 1 d . . . C1A C 0.4576(3) -0.0108(3) 0.9911(3) 0.0191(9) Uani 1 1 d . . . C2A C 0.3602(4) -0.0341(3) 0.9617(3) 0.0196(9) Uani 1 1 d . . . C3A C 0.2761(4) -0.0723(3) 1.0335(3) 0.0217(10) Uani 1 1 d . . . C4A C 0.4922(4) -0.0803(4) 0.7561(3) 0.0250(10) Uani 1 1 d . . . H4A H 0.5517 -0.0610 0.7844 0.030 Uiso 1 1 d R . . C5A C 0.5103(4) -0.0447(4) 0.6403(4) 0.0354(12) Uani 1 1 d . . . H5AA H 0.5781 -0.0801 0.6004 0.053 Uiso 1 1 d R . . H5AB H 0.4496 -0.0633 0.6135 0.053 Uiso 1 1 d R . . H5AC H 0.5123 0.0303 0.6337 0.053 Uiso 1 1 d R . . C6A C 0.4880(4) -0.1970(4) 0.7737(4) 0.0352(12) Uani 1 1 d . . . H6AA H 0.5563 -0.2362 0.7394 0.053 Uiso 1 1 d R . . H6AB H 0.4730 -0.2137 0.8483 0.053 Uiso 1 1 d R . . H6AC H 0.4292 -0.2154 0.7439 0.053 Uiso 1 1 d R . . C7A C 0.1372(4) -0.2328(4) 1.0400(4) 0.0309(11) Uani 1 1 d . . . H7A H 0.1243 -0.2400 1.1159 0.037 Uiso 1 1 d R . . C8A C 0.0344(5) -0.2571(5) 1.0053(5) 0.0504(16) Uani 1 1 d . . . H8AA H 0.0219 -0.3290 1.0235 0.076 Uiso 1 1 d R . . H8AB H -0.0290 -0.2107 1.0390 0.076 Uiso 1 1 d R . . H8AC H 0.0465 -0.2471 0.9298 0.076 Uiso 1 1 d R . . C9A C 0.2406(5) -0.3036(4) 0.9921(4) 0.0395(13) Uani 1 1 d . . . H9AA H 0.2320 -0.3755 1.0137 0.059 Uiso 1 1 d R . . H9AB H 0.2522 -0.2974 0.9162 0.059 Uiso 1 1 d R . . H9AC H 0.3030 -0.2826 1.0143 0.059 Uiso 1 1 d R . . C10A C 0.1672(4) -0.0691(4) 1.2553(4) 0.0287(11) Uani 1 1 d . . . H10A H 0.1116 -0.1084 1.2406 0.034 Uiso 1 1 d R . . C11A C 0.1290(5) 0.0470(4) 1.2521(4) 0.0447(14) Uani 1 1 d . . . H11D H 0.0605 0.0622 1.3027 0.067 Uiso 1 1 d R . . H11E H 0.1833 0.0866 1.2687 0.067 Uiso 1 1 d R . . H11F H 0.1184 0.0665 1.1822 0.067 Uiso 1 1 d R . . C12A C 0.1911(4) -0.1045(4) 1.3629(4) 0.0385(13) Uani 1 1 d . . . H12D H 0.1264 -0.0881 1.4179 0.058 Uiso 1 1 d R . . H12E H 0.2127 -0.1794 1.3624 0.058 Uiso 1 1 d R . . H12F H 0.2500 -0.0688 1.3757 0.058 Uiso 1 1 d R . . S1C S 0.13113(10) 0.18510(10) 0.71495(11) 0.0333(3) Uani 1 1 d . . . O1C O 0.0997(3) 0.0942(3) 0.7791(3) 0.0411(9) Uani 1 1 d . . . O2C O 0.0417(3) 0.2649(3) 0.7100(3) 0.0512(11) Uani 1 1 d . . . O3C O 0.2305(3) 0.2223(3) 0.7297(3) 0.0481(10) Uani 1 1 d . . . F1C F 0.0894(3) 0.0900(3) 0.5553(3) 0.0700(11) Uani 1 1 d . . . F2C F 0.2580(3) 0.0564(3) 0.5768(3) 0.0621(10) Uani 1 1 d . . . F3C F 0.2018(3) 0.2063(3) 0.5091(3) 0.0634(10) Uani 1 1 d . . . C1C C 0.1713(5) 0.1319(5) 0.5832(5) 0.0474(15) Uani 1 1 d . . . S1D S 0.19548(11) -0.27463(11) 0.64631(10) 0.0337(3) Uani 1 1 d . . . O1D O 0.2380(5) -0.3224(4) 0.7311(4) 0.0768(16) Uani 1 1 d . . . O2D O 0.2628(3) -0.2963(3) 0.5437(3) 0.0557(11) Uani 1 1 d . . . O3D O 0.1527(3) -0.1648(3) 0.6647(3) 0.0472(10) Uani 1 1 d . . . F1D F 0.0010(5) -0.3196(5) 0.7320(5) 0.163(3) Uani 1 1 d . . . F2D F 0.0970(4) -0.4374(3) 0.6271(4) 0.1072(18) Uani 1 1 d . . . F3D F 0.0273(4) -0.2942(5) 0.5661(6) 0.127(2) Uani 1 1 d . . . C1D C 0.0735(6) -0.3343(7) 0.6429(7) 0.078(3) Uani 1 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 0.0330(2) 0.02226(19) 0.0254(2) -0.00217(15) -0.00634(15) -0.01236(16) Ag2 0.0354(2) 0.0341(2) 0.0305(2) 0.00152(16) -0.01688(17) -0.01164(18) S1B 0.0345(7) 0.0269(6) 0.0175(5) -0.0018(5) -0.0037(5) -0.0144(5) S2B 0.0233(6) 0.0183(5) 0.0171(5) -0.0032(4) -0.0042(4) -0.0057(5) S3B 0.0268(6) 0.0186(6) 0.0293(6) -0.0021(5) -0.0033(5) -0.0079(5) C1B 0.019(2) 0.026(2) 0.022(2) -0.0008(18) -0.0028(19) -0.006(2) C2B 0.021(2) 0.021(2) 0.021(2) -0.0048(18) -0.0070(18) -0.0064(19) C3B 0.015(2) 0.022(2) 0.022(2) -0.0054(18) -0.0045(17) -0.0053(18) C4B 0.040(3) 0.053(4) 0.034(3) -0.025(3) 0.012(2) -0.027(3) C5B 0.031(3) 0.045(4) 0.077(5) -0.023(3) 0.002(3) -0.010(3) C6B 0.058(4) 0.087(5) 0.049(4) -0.010(4) 0.017(3) -0.050(4) C7B 0.028(3) 0.030(3) 0.019(2) 0.006(2) -0.0080(19) -0.008(2) C8B 0.033(3) 0.045(3) 0.026(3) -0.005(2) -0.012(2) -0.010(2) C9B 0.038(3) 0.035(3) 0.036(3) 0.009(2) -0.017(2) -0.004(2) C10B 0.019(2) 0.030(3) 0.026(2) -0.003(2) -0.0017(19) -0.008(2) C11B 0.032(3) 0.049(4) 0.059(4) 0.011(3) -0.016(3) -0.006(3) C12B 0.038(3) 0.046(3) 0.039(3) 0.001(3) -0.008(2) -0.022(3) S1A 0.0206(6) 0.0187(5) 0.0191(5) -0.0009(4) -0.0059(4) -0.0061(5) S2A 0.0178(6) 0.0337(6) 0.0264(6) 0.0028(5) -0.0084(5) -0.0099(5) S3A 0.0196(6) 0.0352(7) 0.0193(6) 0.0023(5) -0.0049(4) -0.0062(5) C1A 0.019(2) 0.018(2) 0.021(2) -0.0014(18) -0.0046(18) -0.0058(19) C2A 0.021(2) 0.018(2) 0.021(2) -0.0032(18) -0.0062(18) -0.0058(19) C3A 0.020(2) 0.021(2) 0.025(2) -0.0006(19) -0.0057(19) -0.0041(19) C4A 0.023(2) 0.029(3) 0.023(2) -0.008(2) -0.0054(19) -0.003(2) C5A 0.041(3) 0.031(3) 0.028(3) 0.000(2) 0.004(2) -0.004(2) C6A 0.040(3) 0.033(3) 0.031(3) -0.008(2) -0.007(2) 0.003(2) C7A 0.038(3) 0.034(3) 0.025(3) 0.004(2) -0.009(2) -0.021(2) C8A 0.050(4) 0.066(4) 0.044(3) 0.005(3) -0.014(3) -0.038(3) C9A 0.055(4) 0.032(3) 0.034(3) -0.001(2) -0.012(3) -0.010(3) C10A 0.023(3) 0.035(3) 0.027(3) 0.000(2) 0.000(2) -0.008(2) C11A 0.046(4) 0.042(3) 0.040(3) -0.001(3) 0.001(3) 0.002(3) C12A 0.039(3) 0.047(3) 0.026(3) 0.000(2) -0.001(2) -0.002(3) S1C 0.0271(7) 0.0308(7) 0.0446(8) 0.0048(6) -0.0126(6) -0.0065(6) O1C 0.035(2) 0.033(2) 0.051(2) 0.0108(17) -0.0016(17) -0.0049(17) O2C 0.043(2) 0.041(2) 0.070(3) 0.003(2) -0.021(2) 0.0094(19) O3C 0.034(2) 0.054(2) 0.066(3) 0.006(2) -0.026(2) -0.0171(19) F1C 0.054(2) 0.100(3) 0.063(2) -0.026(2) -0.0113(19) -0.034(2) F2C 0.048(2) 0.061(2) 0.062(2) -0.0019(18) 0.0104(18) 0.0132(19) F3C 0.065(2) 0.077(3) 0.048(2) 0.0228(19) -0.0071(18) -0.023(2) C1C 0.044(4) 0.053(4) 0.047(4) 0.007(3) -0.005(3) -0.021(3) S1D 0.0313(7) 0.0399(7) 0.0315(7) -0.0092(6) -0.0091(5) -0.0033(6) O1D 0.120(4) 0.056(3) 0.059(3) -0.013(2) -0.047(3) 0.028(3) O2D 0.048(3) 0.074(3) 0.044(2) -0.020(2) 0.0027(19) -0.018(2) O3D 0.057(3) 0.039(2) 0.055(3) -0.0142(19) -0.032(2) 0.0003(19) F1D 0.098(4) 0.178(6) 0.184(6) -0.111(5) 0.094(4) -0.088(4) F2D 0.120(4) 0.071(3) 0.122(4) -0.044(3) 0.025(3) -0.057(3) F3D 0.075(3) 0.130(5) 0.205(7) -0.067(4) -0.086(4) -0.006(3) C1D 0.047(4) 0.083(6) 0.096(6) -0.058(5) 0.022(4) -0.026(4) _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 O3C 2.386(4) . ? Ag1 S1B 2.5393(12) . ? Ag1 S1A 2.5395(11) . ? Ag1 S2B 2.5570(11) . ? Ag2 O3D 2.230(4) . ? Ag2 O1C 2.428(3) . ? Ag2 S2A 2.5196(12) . ? Ag2 S1A 2.6218(11) . ? S1B C2B 1.784(4) . ? S1B C4B 1.839(5) . ? S2B C3B 1.767(4) . ? S2B C7B 1.841(4) . ? S3B C3B 1.766(4) . ? S3B C10B 1.827(5) . ? C1B C1B 1.204(9) 2_667 ? C1B C2B 1.422(6) . ? C2B C3B 1.355(6) . ? C4B C6B 1.517(8) . ? C4B C5B 1.522(8) . ? C4B H4B 0.9605 . ? C5B H5BA 0.9604 . ? C5B H5BB 0.9605 . ? C5B H5BC 0.9605 . ? C6B H6BA 0.9604 . ? C6B H6BB 0.9604 . ? C6B H6BC 0.9598 . ? C7B C9B 1.522(7) . ? C7B C8B 1.523(7) . ? C7B H7B 0.9604 . ? C8B H8BA 0.9598 . ? C8B H8BB 0.9604 . ? C8B H8BC 0.9604 . ? C9B H9BA 0.9599 . ? C9B H9BB 0.9604 . ? C9B H9BC 0.9605 . ? C10B C11B 1.507(7) . ? C10B C12B 1.514(7) . ? C10B H10B 0.9604 . ? C11B H11A 0.9604 . ? C11B H11B 0.9603 . ? C11B H11C 0.9606 . ? C12B H12A 0.9603 . ? C12B H12B 0.9598 . ? C12B H12C 0.9604 . ? S1A C2A 1.789(4) . ? S1A C4A 1.850(5) . ? S2A C3A 1.767(4) . ? S2A C7A 1.854(5) . ? S3A C3A 1.752(4) . ? S3A C10A 1.839(5) . ? C1A C1A 1.198(8) 2_657 ? C1A C2A 1.423(6) . ? C2A C3A 1.364(6) . ? C4A C6A 1.503(7) . ? C4A C5A 1.522(6) . ? C4A H4A 0.9597 . ? C5A H5AA 0.9605 . ? C5A H5AB 0.9598 . ? C5A H5AC 0.9610 . ? C6A H6AA 0.9606 . ? C6A H6AB 0.9600 . ? C6A H6AC 0.9597 . ? C7A C9A 1.511(7) . ? C7A C8A 1.522(7) . ? C7A H7A 0.9601 . ? C8A H8AA 0.9609 . ? C8A H8AB 0.9606 . ? C8A H8AC 0.9601 . ? C9A H9AA 0.9609 . ? C9A H9AB 0.9600 . ? C9A H9AC 0.9598 . ? C10A C11A 1.503(7) . ? C10A C12A 1.526(7) . ? C10A H10A 0.9601 . ? C11A H11D 0.9604 . ? C11A H11E 0.9601 . ? C11A H11F 0.9598 . ? C12A H12D 0.9604 . ? C12A H12E 0.9610 . ? C12A H12F 0.9600 . ? S1C O2C 1.429(4) . ? S1C O3C 1.438(4) . ? S1C O1C 1.441(4) . ? S1C C1C 1.804(6) . ? F1C C1C 1.335(7) . ? F2C C1C 1.350(7) . ? F3C C1C 1.347(6) . ? S1D O1D 1.406(4) . ? S1D O2D 1.424(4) . ? S1D O3D 1.448(4) . ? S1D C1D 1.797(7) . ? F1D C1D 1.304(8) . ? F2D C1D 1.328(8) . ? F3D C1D 1.312(10) . ? 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 O3C Ag1 S1B 124.82(11) . . ? O3C Ag1 S1A 89.81(10) . . ? S1B Ag1 S1A 118.21(4) . . ? O3C Ag1 S2B 108.72(10) . . ? S1B Ag1 S2B 81.31(4) . . ? S1A Ag1 S2B 138.93(4) . . ? O3D Ag2 O1C 101.48(13) . . ? O3D Ag2 S2A 142.60(11) . . ? O1C Ag2 S2A 99.46(9) . . ? O3D Ag2 S1A 129.21(11) . . ? O1C Ag2 S1A 88.54(9) . . ? S2A Ag2 S1A 81.72(4) . . ? C2B S1B C4B 102.0(2) . . ? C2B S1B Ag1 103.05(14) . . ? C4B S1B Ag1 107.63(18) . . ? C3B S2B C7B 103.1(2) . . ? C3B S2B Ag1 103.07(14) . . ? C7B S2B Ag1 107.74(15) . . ? C3B S3B C10B 103.8(2) . . ? C1B C1B C2B 172.9(6) 2_667 . ? C3B C2B C1B 122.8(4) . . ? C3B C2B S1B 123.8(3) . . ? C1B C2B S1B 113.4(3) . . ? C2B C3B S3B 118.7(3) . . ? C2B C3B S2B 123.4(3) . . ? S3B C3B S2B 117.9(2) . . ? C6B C4B C5B 113.3(5) . . ? C6B C4B S1B 104.7(4) . . ? C5B C4B S1B 112.1(4) . . ? C6B C4B H4B 108.9 . . ? C5B C4B H4B 108.7 . . ? S1B C4B H4B 109.0 . . ? C4B C5B H5BA 110.6 . . ? C4B C5B H5BB 109.8 . . ? H5BA C5B H5BB 109.4 . . ? C4B C5B H5BC 107.9 . . ? H5BA C5B H5BC 109.5 . . ? H5BB C5B H5BC 109.5 . . ? C4B C6B H6BA 109.6 . . ? C4B C6B H6BB 108.2 . . ? H6BA C6B H6BB 109.5 . . ? C4B C6B H6BC 110.6 . . ? H6BA C6B H6BC 109.5 . . ? H6BB C6B H6BC 109.4 . . ? C9B C7B C8B 113.4(4) . . ? C9B C7B S2B 112.7(3) . . ? C8B C7B S2B 104.9(3) . . ? C9B C7B H7B 109.0 . . ? C8B C7B H7B 107.9 . . ? S2B C7B H7B 108.7 . . ? C7B C8B H8BA 109.5 . . ? C7B C8B H8BB 111.2 . . ? H8BA C8B H8BB 109.5 . . ? C7B C8B H8BC 107.7 . . ? H8BA C8B H8BC 109.5 . . ? H8BB C8B H8BC 109.4 . . ? C7B C9B H9BA 110.2 . . ? C7B C9B H9BB 108.8 . . ? H9BA C9B H9BB 109.5 . . ? C7B C9B H9BC 109.4 . . ? H9BA C9B H9BC 109.4 . . ? H9BB C9B H9BC 109.5 . . ? C11B C10B C12B 112.2(4) . . ? C11B C10B S3B 111.4(4) . . ? C12B C10B S3B 105.8(3) . . ? C11B C10B H10B 109.0 . . ? C12B C10B H10B 108.5 . . ? S3B C10B H10B 109.9 . . ? C10B C11B H11A 110.6 . . ? C10B C11B H11B 108.0 . . ? H11A C11B H11B 109.5 . . ? C10B C11B H11C 109.7 . . ? H11A C11B H11C 109.4 . . ? H11B C11B H11C 109.5 . . ? C10B C12B H12A 111.3 . . ? C10B C12B H12B 109.6 . . ? H12A C12B H12B 109.5 . . ? C10B C12B H12C 107.5 . . ? H12A C12B H12C 109.5 . . ? H12B C12B H12C 109.4 . . ? C2A S1A C4A 102.9(2) . . ? C2A S1A Ag1 104.42(14) . . ? C4A S1A Ag1 105.05(15) . . ? C2A S1A Ag2 101.74(14) . . ? C4A S1A Ag2 114.54(15) . . ? Ag1 S1A Ag2 125.42(4) . . ? C3A S2A C7A 102.9(2) . . ? C3A S2A Ag2 105.49(15) . . ? C7A S2A Ag2 105.37(16) . . ? C3A S3A C10A 107.0(2) . . ? C1A C1A C2A 175.5(6) 2_657 . ? C3A C2A C1A 121.7(4) . . ? C3A C2A S1A 125.3(3) . . ? C1A C2A S1A 113.0(3) . . ? C2A C3A S3A 117.4(3) . . ? C2A C3A S2A 123.1(3) . . ? S3A C3A S2A 119.4(3) . . ? C6A C4A C5A 114.3(4) . . ? C6A C4A S1A 110.4(3) . . ? C5A C4A S1A 106.3(3) . . ? C6A C4A H4A 108.2 . . ? C5A C4A H4A 108.2 . . ? S1A C4A H4A 109.3 . . ? C4A C5A H5AA 110.2 . . ? C4A C5A H5AB 107.3 . . ? H5AA C5A H5AB 109.4 . . ? C4A C5A H5AC 110.8 . . ? H5AA C5A H5AC 109.5 . . ? H5AB C5A H5AC 109.5 . . ? C4A C6A H6AA 111.0 . . ? C4A C6A H6AB 110.1 . . ? H6AA C6A H6AB 109.5 . . ? C4A C6A H6AC 107.3 . . ? H6AA C6A H6AC 109.4 . . ? H6AB C6A H6AC 109.4 . . ? C9A C7A C8A 114.1(5) . . ? C9A C7A S2A 112.0(3) . . ? C8A C7A S2A 105.1(4) . . ? C9A C7A H7A 108.7 . . ? C8A C7A H7A 108.3 . . ? S2A C7A H7A 108.6 . . ? C7A C8A H8AA 109.7 . . ? C7A C8A H8AB 110.6 . . ? H8AA C8A H8AB 109.5 . . ? C7A C8A H8AC 108.0 . . ? H8AA C8A H8AC 109.5 . . ? H8AB C8A H8AC 109.5 . . ? C7A C9A H9AA 109.8 . . ? C7A C9A H9AB 108.4 . . ? H9AA C9A H9AB 109.4 . . ? C7A C9A H9AC 110.3 . . ? H9AA C9A H9AC 109.5 . . ? H9AB C9A H9AC 109.4 . . ? C11A C10A C12A 111.7(4) . . ? C11A C10A S3A 112.7(3) . . ? C12A C10A S3A 104.2(3) . . ? C11A C10A H10A 109.7 . . ? C12A C10A H10A 109.0 . . ? S3A C10A H10A 109.3 . . ? C10A C11A H11D 109.6 . . ? C10A C11A H11E 110.0 . . ? H11D C11A H11E 109.4 . . ? C10A C11A H11F 108.9 . . ? H11D C11A H11F 109.5 . . ? H11E C11A H11F 109.4 . . ? C10A C12A H12D 110.0 . . ? C10A C12A H12E 109.1 . . ? H12D C12A H12E 109.5 . . ? C10A C12A H12F 109.3 . . ? H12D C12A H12F 109.5 . . ? H12E C12A H12F 109.5 . . ? O2C S1C O3C 115.5(2) . . ? O2C S1C O1C 114.3(2) . . ? O3C S1C O1C 114.6(2) . . ? O2C S1C C1C 104.6(3) . . ? O3C S1C C1C 103.1(3) . . ? O1C S1C C1C 102.4(3) . . ? S1C O1C Ag2 136.3(2) . . ? S1C O3C Ag1 147.1(2) . . ? F1C C1C F3C 106.3(5) . . ? F1C C1C F2C 108.3(5) . . ? F3C C1C F2C 107.3(5) . . ? F1C C1C S1C 112.3(4) . . ? F3C C1C S1C 112.1(4) . . ? F2C C1C S1C 110.3(4) . . ? O1D S1D O2D 115.1(3) . . ? O1D S1D O3D 112.8(2) . . ? O2D S1D O3D 115.1(3) . . ? O1D S1D C1D 107.0(4) . . ? O2D S1D C1D 102.6(3) . . ? O3D S1D C1D 102.5(3) . . ? S1D O3D Ag2 119.4(2) . . ? F1D C1D F3D 107.8(8) . . ? F1D C1D F2D 108.5(7) . . ? F3D C1D F2D 107.2(7) . . ? F1D C1D S1D 110.5(6) . . ? F3D C1D S1D 111.6(6) . . ? F2D C1D S1D 111.1(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3C Ag1 S1B C2B -88.54(19) . . . . ? S1A Ag1 S1B C2B 159.85(15) . . . . ? S2B Ag1 S1B C2B 18.27(15) . . . . ? O3C Ag1 S1B C4B 18.8(2) . . . . ? S1A Ag1 S1B C4B -92.9(2) . . . . ? S2B Ag1 S1B C4B 125.6(2) . . . . ? O3C Ag1 S2B C3B 105.06(18) . . . . ? S1B Ag1 S2B C3B -18.86(15) . . . . ? S1A Ag1 S2B C3B -142.40(15) . . . . ? O3C Ag1 S2B C7B -3.52(19) . . . . ? S1B Ag1 S2B C7B -127.44(16) . . . . ? S1A Ag1 S2B C7B 109.02(16) . . . . ? C1B C1B C2B C3B 167(5) 2_667 . . . ? C1B C1B C2B S1B -16(5) 2_667 . . . ? C4B S1B C2B C3B -127.5(4) . . . . ? Ag1 S1B C2B C3B -16.0(4) . . . . ? C4B S1B C2B C1B 55.7(4) . . . . ? Ag1 S1B C2B C1B 167.2(3) . . . . ? C1B C2B C3B S3B -5.0(6) . . . . ? S1B C2B C3B S3B 178.5(2) . . . . ? C1B C2B C3B S2B 175.2(3) . . . . ? S1B C2B C3B S2B -1.3(6) . . . . ? C10B S3B C3B C2B 128.1(4) . . . . ? C10B S3B C3B S2B -52.1(3) . . . . ? C7B S2B C3B C2B 129.7(4) . . . . ? Ag1 S2B C3B C2B 17.7(4) . . . . ? C7B S2B C3B S3B -50.1(3) . . . . ? Ag1 S2B C3B S3B -162.1(2) . . . . ? C2B S1B C4B C6B -174.7(4) . . . . ? Ag1 S1B C4B C6B 77.3(4) . . . . ? C2B S1B C4B C5B 62.1(4) . . . . ? Ag1 S1B C4B C5B -46.0(4) . . . . ? C3B S2B C7B C9B -52.6(4) . . . . ? Ag1 S2B C7B C9B 55.9(4) . . . . ? C3B S2B C7B C8B -176.5(3) . . . . ? Ag1 S2B C7B C8B -68.0(3) . . . . ? C3B S3B C10B C11B -59.6(4) . . . . ? C3B S3B C10B C12B 178.2(3) . . . . ? O3C Ag1 S1A C2A -125.45(18) . . . . ? S1B Ag1 S1A C2A 4.80(16) . . . . ? S2B Ag1 S1A C2A 115.57(15) . . . . ? O3C Ag1 S1A C4A 126.67(18) . . . . ? S1B Ag1 S1A C4A -103.08(15) . . . . ? S2B Ag1 S1A C4A 7.68(16) . . . . ? O3C Ag1 S1A Ag2 -9.31(11) . . . . ? S1B Ag1 S1A Ag2 120.94(5) . . . . ? S2B Ag1 S1A Ag2 -128.29(6) . . . . ? O3D Ag2 S1A C2A -144.72(19) . . . . ? O1C Ag2 S1A C2A 111.61(17) . . . . ? S2A Ag2 S1A C2A 11.83(15) . . . . ? O3D Ag2 S1A C4A -34.6(2) . . . . ? O1C Ag2 S1A C4A -138.23(18) . . . . ? S2A Ag2 S1A C4A 121.99(16) . . . . ? O3D Ag2 S1A Ag1 97.90(13) . . . . ? O1C Ag2 S1A Ag1 -5.76(10) . . . . ? S2A Ag2 S1A Ag1 -105.54(6) . . . . ? O3D Ag2 S2A C3A 135.8(2) . . . . ? O1C Ag2 S2A C3A -100.86(18) . . . . ? S1A Ag2 S2A C3A -13.74(15) . . . . ? O3D Ag2 S2A C7A 27.3(2) . . . . ? O1C Ag2 S2A C7A 150.69(19) . . . . ? S1A Ag2 S2A C7A -122.19(17) . . . . ? C1A C1A C2A C3A 179(100) 2_657 . . . ? C1A C1A C2A S1A -2(8) 2_657 . . . ? C4A S1A C2A C3A -127.2(4) . . . . ? Ag1 S1A C2A C3A 123.3(4) . . . . ? Ag2 S1A C2A C3A -8.4(4) . . . . ? C4A S1A C2A C1A 53.7(4) . . . . ? Ag1 S1A C2A C1A -55.8(3) . . . . ? Ag2 S1A C2A C1A 172.6(3) . . . . ? C1A C2A C3A S3A -7.0(6) . . . . ? S1A C2A C3A S3A 174.0(2) . . . . ? C1A C2A C3A S2A 174.7(3) . . . . ? S1A C2A C3A S2A -4.3(6) . . . . ? C10A S3A C3A C2A 143.2(4) . . . . ? C10A S3A C3A S2A -38.4(3) . . . . ? C7A S2A C3A C2A 125.1(4) . . . . ? Ag2 S2A C3A C2A 14.9(4) . . . . ? C7A S2A C3A S3A -53.2(3) . . . . ? Ag2 S2A C3A S3A -163.4(2) . . . . ? C2A S1A C4A C6A 65.8(4) . . . . ? Ag1 S1A C4A C6A 174.8(3) . . . . ? Ag2 S1A C4A C6A -43.7(4) . . . . ? C2A S1A C4A C5A -169.7(3) . . . . ? Ag1 S1A C4A C5A -60.7(3) . . . . ? Ag2 S1A C4A C5A 80.8(3) . . . . ? C3A S2A C7A C9A -50.4(4) . . . . ? Ag2 S2A C7A C9A 59.9(4) . . . . ? C3A S2A C7A C8A -174.7(4) . . . . ? Ag2 S2A C7A C8A -64.4(4) . . . . ? C3A S3A C10A C11A -61.0(4) . . . . ? C3A S3A C10A C12A 177.7(3) . . . . ? O2C S1C O1C Ag2 165.1(3) . . . . ? O3C S1C O1C Ag2 -58.2(4) . . . . ? C1C S1C O1C Ag2 52.6(4) . . . . ? O3D Ag2 O1C S1C -80.3(4) . . . . ? S2A Ag2 O1C S1C 130.8(3) . . . . ? S1A Ag2 O1C S1C 49.5(3) . . . . ? O2C S1C O3C Ag1 150.4(4) . . . . ? O1C S1C O3C Ag1 14.2(6) . . . . ? C1C S1C O3C Ag1 -96.2(5) . . . . ? S1B Ag1 O3C S1C -111.9(5) . . . . ? S1A Ag1 O3C S1C 13.0(5) . . . . ? S2B Ag1 O3C S1C 155.7(5) . . . . ? O2C S1C C1C F1C -60.5(5) . . . . ? O3C S1C C1C F1C 178.3(4) . . . . ? O1C S1C C1C F1C 59.0(5) . . . . ? O2C S1C C1C F3C 59.0(5) . . . . ? O3C S1C C1C F3C -62.2(5) . . . . ? O1C S1C C1C F3C 178.5(4) . . . . ? O2C S1C C1C F2C 178.6(4) . . . . ? O3C S1C C1C F2C 57.4(4) . . . . ? O1C S1C C1C F2C -61.9(4) . . . . ? O1D S1D O3D Ag2 9.5(4) . . . . ? O2D S1D O3D Ag2 -125.3(3) . . . . ? C1D S1D O3D Ag2 124.2(4) . . . . ? O1C Ag2 O3D S1D 177.0(3) . . . . ? S2A Ag2 O3D S1D -60.2(4) . . . . ? S1A Ag2 O3D S1D 79.4(3) . . . . ? O1D S1D C1D F1D 59.7(8) . . . . ? O2D S1D C1D F1D -178.8(7) . . . . ? O3D S1D C1D F1D -59.2(8) . . . . ? O1D S1D C1D F3D 179.7(5) . . . . ? O2D S1D C1D F3D -58.8(6) . . . . ? O3D S1D C1D F3D 60.8(5) . . . . ? O1D S1D C1D F2D -60.8(7) . . . . ? O2D S1D C1D F2D 60.8(7) . . . . ? O3D S1D C1D F2D -179.6(6) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.373 _refine_diff_density_min -0.874 _refine_diff_density_rms 0.131 data_agno3 _database_code_depnum_ccdc_archive 'CCDC 224824' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H86 Ag5 N5 O16 S12' _chemical_formula_weight 1913.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.55800(10) _cell_length_b 18.60650(10) _cell_length_c 21.93580(10) _cell_angle_alpha 90.00 _cell_angle_beta 107.9950(10) _cell_angle_gamma 90.00 _cell_volume 7203.90(6) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prisms _exptl_crystal_colour yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.764 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3856 _exptl_absorpt_coefficient_mu 1.744 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.6796 _exptl_absorpt_correction_T_max 0.7678 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 97906 _diffrn_reflns_av_R_equivalents 0.0426 _diffrn_reflns_av_sigmaI/netI 0.0320 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 27.48 _reflns_number_total 16489 _reflns_number_gt 13050 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. ; _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+10.0982P] 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 16489 _refine_ls_number_parameters 792 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.0900 _refine_ls_wR_factor_gt 0.0827 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.020 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.036652(14) 0.230660(12) 0.424961(12) 0.03110(7) Uani 1 1 d . . . Ag2 Ag 0.387500(14) 0.449195(13) 0.683175(12) 0.03368(7) Uani 1 1 d . . . Ag3 Ag 0.481507(14) 0.268554(12) 0.582160(12) 0.03222(7) Uani 1 1 d . . . Ag4 Ag 0.608781(15) 0.451636(14) 0.832417(13) 0.03590(7) Uani 1 1 d . . . Ag5 Ag 0.53114(2) 0.58280(2) 0.728176(19) 0.06048(11) Uani 0.95 1 d P . . Ag5A Ag 0.5394(6) 0.6107(6) 0.6950(6) 0.127(5) Uani 0.05 1 d P . . S1 S 0.21272(4) 0.12174(4) 0.31284(3) 0.02451(15) Uani 1 1 d . . . S2 S 0.13464(4) 0.13456(4) 0.43129(3) 0.02146(15) Uani 1 1 d . . . S3 S 0.33391(5) 0.22324(4) 0.38960(4) 0.02934(17) Uani 1 1 d . . . S4 S 0.17216(4) 0.26447(4) 0.61344(4) 0.02833(17) Uani 1 1 d . . . S5 S 0.28319(4) 0.36982(4) 0.69732(3) 0.02529(16) Uani 1 1 d . . . S6 S 0.37929(4) 0.35994(4) 0.58994(3) 0.02066(14) Uani 1 1 d . . . C1 C 0.24947(16) 0.17587(15) 0.38161(13) 0.0215(6) Uani 1 1 d . . . C2 C 0.21748(16) 0.18209(14) 0.42971(13) 0.0210(6) Uani 1 1 d . . . C3 C 0.24753(16) 0.22909(15) 0.48238(14) 0.0216(6) Uani 1 1 d . . . C4 C 0.26917(16) 0.26541(14) 0.52986(14) 0.0214(6) Uani 1 1 d . . . C5 C 0.29476(16) 0.31148(14) 0.58416(13) 0.0206(6) Uani 1 1 d . . . C6 C 0.25588(16) 0.31510(15) 0.62785(13) 0.0223(6) Uani 1 1 d . . . C7 C 0.29305(18) 0.06073(18) 0.31926(16) 0.0336(7) Uani 1 1 d . . . H7 H 0.3354 0.0888 0.3168 0.040 Uiso 1 1 d R . . C8 C 0.2687(2) 0.0115(2) 0.26103(18) 0.0415(9) Uani 1 1 d . . . H8A H 0.3088 -0.0216 0.2623 0.062 Uiso 1 1 d R . . H8B H 0.2576 0.0400 0.2228 0.062 Uiso 1 1 d R . . H8C H 0.2242 -0.0149 0.2612 0.062 Uiso 1 1 d R . . C9 C 0.3163(2) 0.0202(2) 0.38216(18) 0.0450(9) Uani 1 1 d . . . H9A H 0.3582 -0.0108 0.3838 0.067 Uiso 1 1 d R . . H9B H 0.2744 -0.0080 0.3856 0.067 Uiso 1 1 d R . . H9C H 0.3311 0.0539 0.4170 0.067 Uiso 1 1 d R . . C10 C 0.16538(18) 0.09211(16) 0.51135(14) 0.0274(7) Uani 1 1 d . . . H10 H 0.1886 0.1279 0.5428 0.033 Uiso 1 1 d R . . C11 C 0.0948(2) 0.06394(19) 0.52434(17) 0.0382(8) Uani 1 1 d . . . H11G H 0.1090 0.0416 0.5658 0.057 Uiso 1 1 d R . . H11H H 0.0702 0.0292 0.4922 0.057 Uiso 1 1 d R . . H11I H 0.0608 0.1030 0.5234 0.057 Uiso 1 1 d R . . C12 C 0.2227(2) 0.03349(18) 0.51327(17) 0.0385(8) Uani 1 1 d . . . H12G H 0.2383 0.0119 0.5550 0.058 Uiso 1 1 d R . . H12H H 0.2659 0.0539 0.5044 0.058 Uiso 1 1 d R . . H12I H 0.2001 -0.0024 0.4817 0.058 Uiso 1 1 d R . . C13 C 0.3238(2) 0.2551(2) 0.30832(18) 0.0428(9) Uani 1 1 d . . . H13 H 0.3151 0.2143 0.2801 0.051 Uiso 1 1 d R . . C14 C 0.4002(3) 0.2873(3) 0.3124(2) 0.0652(13) Uani 1 1 d . . . H14A H 0.3987 0.3049 0.2709 0.098 Uiso 1 1 d R . . H14B H 0.4387 0.2511 0.3260 0.098 Uiso 1 1 d R . . H14C H 0.4115 0.3262 0.3426 0.098 Uiso 1 1 d R . . C15 C 0.2587(3) 0.3065(2) 0.2843(2) 0.0642(12) Uani 1 1 d . . . H15A H 0.2554 0.3219 0.2417 0.096 Uiso 1 1 d R . . H15B H 0.2662 0.3476 0.3120 0.096 Uiso 1 1 d R . . H15C H 0.2126 0.2826 0.2835 0.096 Uiso 1 1 d R . . C16 C 0.1772(2) 0.22636(18) 0.69205(16) 0.0337(7) Uani 1 1 d . . . H16 H 0.1755 0.2646 0.7209 0.040 Uiso 1 1 d R . . C17 C 0.2490(2) 0.1824(2) 0.72024(19) 0.0482(10) Uani 1 1 d . . . H17A H 0.2496 0.1635 0.7611 0.072 Uiso 1 1 d R . . H17B H 0.2923 0.2128 0.7256 0.072 Uiso 1 1 d R . . H17C H 0.2504 0.1435 0.6919 0.072 Uiso 1 1 d R . . C18 C 0.1058(2) 0.1807(2) 0.67943(19) 0.0497(10) Uani 1 1 d . . . H18A H 0.1047 0.1591 0.7189 0.074 Uiso 1 1 d R . . H18B H 0.1061 0.1438 0.6489 0.074 Uiso 1 1 d R . . H18C H 0.0617 0.2104 0.6627 0.074 Uiso 1 1 d R . . C19 C 0.19743(18) 0.42548(19) 0.68452(16) 0.0339(7) Uani 1 1 d . . . H19 H 0.1567 0.3952 0.6873 0.041 Uiso 1 1 d R . . C20 C 0.2157(2) 0.4794(2) 0.73950(17) 0.0398(8) Uani 1 1 d . . . H20A H 0.1723 0.5095 0.7351 0.060 Uiso 1 1 d R . . H20B H 0.2580 0.5085 0.7386 0.060 Uiso 1 1 d R . . H20C H 0.2279 0.4540 0.7795 0.060 Uiso 1 1 d R . . C21 C 0.1741(2) 0.4620(2) 0.62029(18) 0.0485(10) Uani 1 1 d . . . H21A H 0.1293 0.4900 0.6155 0.073 Uiso 1 1 d R . . H21B H 0.1638 0.4261 0.5872 0.073 Uiso 1 1 d R . . H21C H 0.2142 0.4927 0.6169 0.073 Uiso 1 1 d R . . C22 C 0.35596(18) 0.40752(16) 0.51240(14) 0.0282(7) Uani 1 1 d . . . H22 H 0.3430 0.3730 0.4782 0.034 Uiso 1 1 d R . . C23 C 0.4281(2) 0.4461(2) 0.51318(19) 0.0422(9) Uani 1 1 d . . . H23A H 0.4195 0.4720 0.4737 0.063 Uiso 1 1 d R . . H23B H 0.4680 0.4117 0.5175 0.063 Uiso 1 1 d R . . H23C H 0.4425 0.4792 0.5485 0.063 Uiso 1 1 d R . . C24 C 0.2900(2) 0.45856(18) 0.50427(17) 0.0379(8) Uani 1 1 d . . . H24A H 0.2789 0.4824 0.4636 0.057 Uiso 1 1 d R . . H24B H 0.3031 0.4936 0.5380 0.057 Uiso 1 1 d R . . H24C H 0.2464 0.4320 0.5061 0.057 Uiso 1 1 d R . . S1A S 0.07511(4) 0.36096(4) 0.45913(4) 0.02656(16) Uani 1 1 d . . . S2A S -0.03970(4) 0.25260(4) 0.50319(4) 0.02643(16) Uani 1 1 d . . . S3A S -0.11699(5) 0.38384(4) 0.53586(4) 0.03276(18) Uani 1 1 d . . . C1A C -0.00062(18) 0.46802(16) 0.49750(14) 0.0262(6) Uani 1 1 d . . . C2A C 0.00138(17) 0.39207(15) 0.48871(14) 0.0240(6) Uani 1 1 d . . . C3A C -0.04680(17) 0.34717(15) 0.50577(14) 0.0249(6) Uani 1 1 d . . . C4A C 0.0640(3) 0.41721(19) 0.38824(17) 0.0448(9) Uani 1 1 d . . . H4AA H 0.0728 0.4665 0.4012 0.054 Uiso 1 1 d R . . C5A C -0.0152(3) 0.4097(2) 0.34032(19) 0.0619(13) Uani 1 1 d . . . H5AA H -0.0196 0.4400 0.3039 0.093 Uiso 1 1 d R . . H5AB H -0.0521 0.4237 0.3605 0.093 Uiso 1 1 d R . . H5AC H -0.0236 0.3606 0.3266 0.093 Uiso 1 1 d R . . C6A C 0.1254(3) 0.3924(3) 0.3601(2) 0.0596(12) Uani 1 1 d . . . H6AA H 0.1223 0.4203 0.3226 0.089 Uiso 1 1 d R . . H6AB H 0.1178 0.3425 0.3487 0.089 Uiso 1 1 d R . . H6AC H 0.1745 0.3987 0.3910 0.089 Uiso 1 1 d R . . C7A C -0.13775(19) 0.22309(18) 0.46298(18) 0.0372(8) Uani 1 1 d . . . H7A H -0.1675 0.2314 0.4911 0.045 Uiso 1 1 d R . . C8A C -0.1312(3) 0.14199(19) 0.4539(2) 0.0595(12) Uani 1 1 d . . . H8AA H -0.1808 0.1226 0.4334 0.089 Uiso 1 1 d R . . H8AB H -0.1098 0.1194 0.4948 0.089 Uiso 1 1 d R . . H8AC H -0.0993 0.1332 0.4276 0.089 Uiso 1 1 d R . . C9A C -0.1732(2) 0.2617(2) 0.40036(19) 0.0488(10) Uani 1 1 d . . . H9AA H -0.2241 0.2447 0.3816 0.073 Uiso 1 1 d R . . H9AB H -0.1444 0.2525 0.3716 0.073 Uiso 1 1 d R . . H9AC H -0.1739 0.3124 0.4082 0.073 Uiso 1 1 d R . . C10A C -0.0935(2) 0.3428(2) 0.61546(16) 0.0386(8) Uani 1 1 d . . . H10A H -0.1025 0.2920 0.6109 0.046 Uiso 1 1 d R . . C11A C -0.1477(2) 0.3761(2) 0.64769(19) 0.0515(10) Uani 1 1 d . . . H11A H -0.1382 0.3561 0.6898 0.077 Uiso 1 1 d R . . H11B H -0.1990 0.3660 0.6225 0.077 Uiso 1 1 d R . . H11C H -0.1400 0.4271 0.6509 0.077 Uiso 1 1 d R . . C12A C -0.0113(2) 0.3558(3) 0.65432(18) 0.0550(11) Uani 1 1 d . . . H12A H -0.0006 0.3327 0.6953 0.083 Uiso 1 1 d R . . H12B H -0.0027 0.4065 0.6603 0.083 Uiso 1 1 d R . . H12C H 0.0212 0.3365 0.6318 0.083 Uiso 1 1 d R . . S1B S 0.43160(4) 0.14274(4) 0.54288(4) 0.02476(15) Uani 1 1 d . . . S2B S 0.53899(5) 0.24583(4) 0.48669(4) 0.02794(17) Uani 1 1 d . . . S3B S 0.61054(5) 0.11173(4) 0.45212(4) 0.02971(17) Uani 1 1 d . . . C1B C 0.50097(17) 0.03217(15) 0.50210(14) 0.0234(6) Uani 1 1 d . . . C2B C 0.50038(17) 0.10835(15) 0.50912(14) 0.0231(6) Uani 1 1 d . . . C3B C 0.54564(17) 0.15129(15) 0.48658(14) 0.0241(6) Uani 1 1 d . . . C4B C 0.4491(2) 0.09002(18) 0.61658(16) 0.0368(8) Uani 1 1 d . . . H4BA H 0.4437 0.0399 0.6058 0.044 Uiso 1 1 d R . . C5B C 0.5279(2) 0.1032(2) 0.66271(18) 0.0481(10) Uani 1 1 d . . . H5BA H 0.5354 0.0748 0.7007 0.072 Uiso 1 1 d R . . H5BB H 0.5330 0.1532 0.6740 0.072 Uiso 1 1 d R . . H5BC H 0.5650 0.0903 0.6424 0.072 Uiso 1 1 d R . . C6B C 0.3875(2) 0.1117(2) 0.64535(18) 0.0495(10) Uani 1 1 d . . . H6BA H 0.3936 0.0855 0.6843 0.074 Uiso 1 1 d R . . H6BB H 0.3386 0.1015 0.6155 0.074 Uiso 1 1 d R . . H6BC H 0.3915 0.1623 0.6544 0.074 Uiso 1 1 d R . . C7B C 0.6385(2) 0.27415(17) 0.50402(19) 0.0392(8) Uani 1 1 d . . . H7B H 0.6572 0.2557 0.4709 0.047 Uiso 1 1 d R . . C8B C 0.6358(3) 0.35583(19) 0.4993(2) 0.0540(11) Uani 1 1 d . . . H8BA H 0.6862 0.3743 0.5075 0.081 Uiso 1 1 d R . . H8BB H 0.6141 0.3749 0.5304 0.081 Uiso 1 1 d R . . H8BC H 0.6053 0.3698 0.4571 0.081 Uiso 1 1 d R . . C9B C 0.6877(2) 0.2457(2) 0.5679(2) 0.0530(11) Uani 1 1 d . . . H9BA H 0.7390 0.2614 0.5752 0.080 Uiso 1 1 d R . . H9BB H 0.6860 0.1941 0.5675 0.080 Uiso 1 1 d R . . H9BC H 0.6695 0.2635 0.6015 0.080 Uiso 1 1 d R . . C10B C 0.57451(19) 0.14485(19) 0.36962(16) 0.0353(8) Uani 1 1 d . . . H10B H 0.5717 0.1964 0.3701 0.042 Uiso 1 1 d R . . C11B C 0.6320(2) 0.1218(3) 0.3368(2) 0.0556(11) Uani 1 1 d . . . H11D H 0.6157 0.1386 0.2933 0.083 Uiso 1 1 d R . . H11E H 0.6357 0.0703 0.3372 0.083 Uiso 1 1 d R . . H11F H 0.6806 0.1421 0.3590 0.083 Uiso 1 1 d R . . C12B C 0.4963(2) 0.1143(2) 0.33683(18) 0.0480(9) Uani 1 1 d . . . H12D H 0.4777 0.1329 0.2940 0.072 Uiso 1 1 d R . . H12E H 0.4626 0.1279 0.3603 0.072 Uiso 1 1 d R . . H12F H 0.4993 0.0629 0.3354 0.072 Uiso 1 1 d R . . N1A N -0.01770(18) 0.21646(15) 0.27774(14) 0.0371(7) Uani 1 1 d . . . O1A O -0.04827(16) 0.21284(17) 0.32118(12) 0.0543(7) Uani 1 1 d . . . O2A O -0.05774(16) 0.21785(15) 0.22056(12) 0.0496(7) Uani 1 1 d . . . O3A O 0.05309(15) 0.21926(15) 0.29208(12) 0.0465(6) Uani 1 1 d . . . O1B O 0.55429(19) 0.45300(17) 0.69195(14) 0.0615(8) Uani 1 1 d . . . N1B N 0.5921(2) 0.4742(2) 0.65720(17) 0.0621(10) Uani 1 1 d . . . O2B O 0.6243(2) 0.4297(2) 0.63206(17) 0.0794(10) Uani 1 1 d . . . O3B O 0.5997(3) 0.53988(19) 0.64880(17) 0.0887(12) Uani 1 1 d . . . O1C O 0.47945(13) 0.46537(13) 0.78425(11) 0.0364(5) Uani 1 1 d . . . N1C N 0.45213(18) 0.48294(19) 0.82950(14) 0.0466(8) Uani 1 1 d . . . O2C O 0.49839(18) 0.4956(3) 0.88251(14) 0.0966(15) Uani 1 1 d . . . O3C O 0.38361(15) 0.48797(18) 0.81836(14) 0.0606(8) Uani 1 1 d . . . N1D N 0.62611(19) 0.62441(16) 0.85717(15) 0.0416(7) Uani 1 1 d . . . O1D O 0.6376(2) 0.57522(15) 0.82317(19) 0.0761(11) Uani 1 1 d . . . O2D O 0.6643(3) 0.6320(3) 0.91161(18) 0.1244(19) Uani 1 1 d . . . O3D O 0.5768(3) 0.6666(2) 0.8330(2) 0.1067(16) Uani 1 1 d . . . O1E O 0.41301(19) 0.56661(15) 0.66188(17) 0.0710(10) Uani 1 1 d . . . N1E N 0.3651(2) 0.61798(16) 0.65282(15) 0.0434(7) Uani 1 1 d . . . O2E O 0.3885(2) 0.67925(15) 0.65970(16) 0.0732(10) Uani 1 1 d . . . O3E O 0.2983(2) 0.6011(2) 0.6381(2) 0.1001(14) Uani 1 1 d . . . O1W O 0.58359(17) 0.29351(18) 0.67132(15) 0.0479(7) Uani 1 1 d . . . H1WA H 0.581(3) 0.341(3) 0.667(2) 0.063(15) Uiso 1 1 d . . . H1WB H 0.567(3) 0.294(3) 0.698(2) 0.066(18) Uiso 1 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 0.03689(14) 0.02503(12) 0.03405(13) -0.00533(10) 0.01485(11) 0.00303(10) Ag2 0.03530(14) 0.03225(13) 0.03343(13) -0.01241(10) 0.01055(11) -0.01006(11) Ag3 0.03689(14) 0.02180(12) 0.03907(14) -0.00585(10) 0.01335(11) 0.00009(10) Ag4 0.03277(14) 0.03388(14) 0.04118(15) 0.01293(11) 0.01161(11) 0.00975(11) Ag5 0.0673(2) 0.0488(2) 0.0595(2) 0.00486(18) 0.01091(19) -0.01531(17) Ag5A 0.109(7) 0.134(9) 0.132(9) 0.116(8) 0.028(6) -0.034(6) S1 0.0282(4) 0.0253(4) 0.0202(3) -0.0055(3) 0.0078(3) -0.0017(3) S2 0.0246(3) 0.0176(3) 0.0239(3) -0.0032(3) 0.0100(3) -0.0030(3) S3 0.0313(4) 0.0328(4) 0.0271(4) -0.0039(3) 0.0137(3) -0.0105(3) S4 0.0316(4) 0.0304(4) 0.0257(4) -0.0049(3) 0.0127(3) -0.0114(3) S5 0.0279(4) 0.0275(4) 0.0215(3) -0.0069(3) 0.0092(3) -0.0037(3) S6 0.0245(3) 0.0169(3) 0.0217(3) -0.0027(3) 0.0087(3) -0.0030(3) C1 0.0247(14) 0.0185(13) 0.0215(14) -0.0015(11) 0.0074(12) -0.0021(11) C2 0.0250(14) 0.0157(13) 0.0228(14) -0.0008(11) 0.0080(12) -0.0011(11) C3 0.0242(14) 0.0173(13) 0.0248(15) 0.0018(12) 0.0097(12) -0.0005(11) C4 0.0248(14) 0.0186(13) 0.0219(14) 0.0010(11) 0.0090(12) -0.0011(12) C5 0.0256(14) 0.0155(13) 0.0207(14) -0.0012(11) 0.0072(12) -0.0013(11) C6 0.0259(15) 0.0196(14) 0.0210(14) -0.0021(11) 0.0067(12) -0.0027(12) C7 0.0276(16) 0.0356(18) 0.0405(19) -0.0144(15) 0.0147(15) 0.0006(14) C8 0.045(2) 0.040(2) 0.044(2) -0.0177(17) 0.0211(17) -0.0003(16) C9 0.040(2) 0.046(2) 0.044(2) -0.0084(17) 0.0045(17) 0.0173(17) C10 0.0372(17) 0.0239(15) 0.0226(15) -0.0001(12) 0.0116(13) -0.0069(13) C11 0.043(2) 0.0403(19) 0.0351(18) 0.0044(15) 0.0185(16) -0.0070(16) C12 0.044(2) 0.0316(18) 0.0379(19) 0.0090(15) 0.0103(16) 0.0032(15) C13 0.056(2) 0.0380(19) 0.039(2) 0.0039(16) 0.0220(18) -0.0070(17) C14 0.075(3) 0.062(3) 0.072(3) 0.015(2) 0.042(3) -0.011(2) C15 0.075(3) 0.052(3) 0.063(3) 0.020(2) 0.018(2) 0.005(2) C16 0.046(2) 0.0328(17) 0.0293(17) -0.0029(14) 0.0217(15) -0.0097(15) C17 0.060(3) 0.041(2) 0.044(2) 0.0098(17) 0.0174(19) 0.0002(19) C18 0.059(2) 0.050(2) 0.048(2) 0.0027(18) 0.028(2) -0.023(2) C19 0.0256(16) 0.0409(19) 0.0376(18) -0.0158(15) 0.0133(14) -0.0020(14) C20 0.0364(19) 0.045(2) 0.042(2) -0.0188(17) 0.0175(16) -0.0004(16) C21 0.041(2) 0.056(2) 0.039(2) -0.0140(18) -0.0017(17) 0.0211(18) C22 0.0395(18) 0.0235(15) 0.0236(15) 0.0036(12) 0.0126(14) -0.0037(13) C23 0.042(2) 0.040(2) 0.049(2) 0.0128(17) 0.0210(18) -0.0058(16) C24 0.0384(19) 0.0325(18) 0.0387(19) 0.0095(15) 0.0059(15) -0.0013(15) S1A 0.0330(4) 0.0221(4) 0.0272(4) -0.0038(3) 0.0131(3) -0.0024(3) S2A 0.0324(4) 0.0182(3) 0.0309(4) -0.0004(3) 0.0130(3) 0.0007(3) S3A 0.0377(4) 0.0279(4) 0.0376(4) -0.0034(3) 0.0190(4) 0.0041(3) C1A 0.0339(16) 0.0227(13) 0.0222(14) -0.0022(12) 0.0089(13) 0.0008(13) C2A 0.0300(15) 0.0195(14) 0.0208(14) -0.0011(11) 0.0052(12) 0.0011(12) C3A 0.0295(16) 0.0210(14) 0.0247(15) -0.0040(12) 0.0088(13) 0.0011(12) C4A 0.083(3) 0.0252(17) 0.0359(19) 0.0006(15) 0.032(2) -0.0019(18) C5A 0.090(3) 0.062(3) 0.036(2) 0.012(2) 0.024(2) 0.038(3) C6A 0.075(3) 0.068(3) 0.049(2) -0.013(2) 0.038(2) -0.022(2) C7A 0.0346(18) 0.0293(17) 0.049(2) -0.0049(15) 0.0155(16) -0.0086(14) C8A 0.059(3) 0.0287(19) 0.088(3) -0.010(2) 0.019(2) -0.0182(19) C9A 0.040(2) 0.045(2) 0.053(2) -0.0048(19) 0.0023(18) 0.0012(17) C10A 0.046(2) 0.0413(19) 0.0339(18) -0.0044(15) 0.0196(16) -0.0048(16) C11A 0.046(2) 0.073(3) 0.044(2) -0.012(2) 0.0253(19) -0.011(2) C12A 0.045(2) 0.085(3) 0.035(2) -0.013(2) 0.0119(18) 0.005(2) S1B 0.0290(4) 0.0194(3) 0.0274(4) -0.0019(3) 0.0109(3) -0.0006(3) S2B 0.0341(4) 0.0175(3) 0.0359(4) -0.0006(3) 0.0161(3) -0.0014(3) S3B 0.0322(4) 0.0259(4) 0.0346(4) -0.0030(3) 0.0155(3) 0.0022(3) C1B 0.0273(15) 0.0225(13) 0.0197(13) -0.0006(12) 0.0060(12) 0.0012(12) C2B 0.0275(15) 0.0187(13) 0.0223(14) -0.0006(11) 0.0065(12) 0.0022(12) C3B 0.0281(15) 0.0203(14) 0.0239(14) -0.0038(12) 0.0079(12) 0.0020(12) C4B 0.061(2) 0.0243(16) 0.0314(17) 0.0022(14) 0.0238(17) 0.0010(16) C5B 0.056(2) 0.055(2) 0.0336(19) 0.0074(17) 0.0135(18) 0.019(2) C6B 0.060(3) 0.059(2) 0.038(2) -0.0036(18) 0.0267(19) -0.012(2) C7B 0.0413(19) 0.0275(17) 0.057(2) -0.0116(16) 0.0277(18) -0.0107(15) C8B 0.072(3) 0.0316(19) 0.068(3) -0.0107(19) 0.036(2) -0.0189(19) C9B 0.037(2) 0.053(2) 0.063(3) -0.017(2) 0.0068(19) -0.0053(18) C10B 0.0380(19) 0.0395(19) 0.0340(18) -0.0002(15) 0.0191(15) -0.0039(15) C11B 0.046(2) 0.084(3) 0.045(2) 0.000(2) 0.0259(19) -0.001(2) C12B 0.042(2) 0.062(3) 0.039(2) 0.0008(19) 0.0108(17) -0.0044(19) N1A 0.0480(18) 0.0288(14) 0.0321(15) -0.0089(12) 0.0087(14) -0.0009(13) O1A 0.0462(16) 0.084(2) 0.0327(14) -0.0158(14) 0.0128(12) -0.0047(15) O2A 0.0550(16) 0.0587(17) 0.0288(13) -0.0083(12) 0.0036(12) -0.0047(14) O3A 0.0388(14) 0.0580(17) 0.0398(14) 0.0012(12) 0.0079(12) -0.0025(12) O1B 0.073(2) 0.066(2) 0.0434(16) 0.0011(15) 0.0142(16) 0.0039(16) N1B 0.086(3) 0.055(2) 0.0339(18) -0.0084(17) 0.0020(19) -0.002(2) O2B 0.096(3) 0.081(2) 0.066(2) -0.0270(19) 0.031(2) -0.008(2) O3B 0.142(4) 0.058(2) 0.066(2) 0.0005(17) 0.032(2) -0.001(2) O1C 0.0323(12) 0.0461(14) 0.0288(12) -0.0039(10) 0.0064(10) 0.0045(11) N1C 0.0383(18) 0.065(2) 0.0319(16) -0.0039(15) 0.0038(14) 0.0154(16) O2C 0.0537(19) 0.192(4) 0.0337(16) -0.030(2) -0.0019(14) 0.050(2) O3C 0.0326(15) 0.089(2) 0.0576(18) -0.0181(16) 0.0109(13) 0.0122(15) N1D 0.0510(19) 0.0328(16) 0.0430(18) -0.0046(14) 0.0174(16) -0.0052(15) O1D 0.115(3) 0.0327(15) 0.110(3) -0.0080(17) 0.078(2) -0.0032(17) O2D 0.115(4) 0.200(5) 0.047(2) -0.005(3) 0.009(2) -0.064(4) O3D 0.136(4) 0.105(3) 0.102(3) 0.042(3) 0.071(3) 0.076(3) O1E 0.067(2) 0.0350(15) 0.096(3) 0.0060(16) 0.0035(19) 0.0077(15) N1E 0.053(2) 0.0320(17) 0.0447(18) -0.0016(14) 0.0141(16) 0.0025(15) O2E 0.121(3) 0.0317(15) 0.071(2) -0.0029(14) 0.036(2) -0.0157(17) O3E 0.058(2) 0.089(3) 0.154(4) -0.036(3) 0.034(2) 0.000(2) O1W 0.0482(17) 0.0537(19) 0.0402(16) -0.0111(14) 0.0111(14) -0.0051(14) _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 O1A 2.358(3) . ? Ag1 S2 2.5233(7) . ? Ag1 S1A 2.5726(8) . ? Ag1 S2A 2.5732(8) . ? Ag2 O1E 2.313(3) . ? Ag2 O1C 2.362(2) . ? Ag2 S5 2.5290(8) . ? Ag2 S6 2.6023(7) . ? Ag3 O1W 2.311(3) . ? Ag3 S1B 2.5666(8) . ? Ag3 S6 2.5919(7) . ? Ag3 S2B 2.6613(8) . ? Ag4 O1C 2.319(2) . ? Ag4 O1D 2.383(3) . ? Ag4 S1 2.5062(8) 4_666 ? Ag4 S2 2.6198(7) 4_666 ? Ag4 Ag5 3.3504(5) . ? Ag5 Ag5A 0.944(7) . ? Ag5 O1E 2.245(3) . ? Ag5 O1D 2.392(4) . ? Ag5 O3B 2.580(4) . ? Ag5A O3B 2.172(15) . ? Ag5A C14 2.236(10) 3_666 ? Ag5A O1E 2.376(10) . ? S1 C1 1.766(3) . ? S1 C7 1.844(3) . ? S1 Ag4 2.5062(8) 4_565 ? S2 C2 1.783(3) . ? S2 C10 1.848(3) . ? S2 Ag4 2.6198(7) 4_565 ? S3 C1 1.759(3) . ? S3 C13 1.833(4) . ? S4 C6 1.760(3) . ? S4 C16 1.840(3) . ? S5 C6 1.771(3) . ? S5 C19 1.846(3) . ? S6 C5 1.780(3) . ? S6 C22 1.846(3) . ? C1 C2 1.366(4) . ? C2 C3 1.419(4) . ? C3 C4 1.202(4) . ? C4 C5 1.425(4) . ? C5 C6 1.368(4) . ? C7 C9 1.513(5) . ? C7 C8 1.523(4) . ? C7 H7 0.9597 . ? C8 H8A 0.9600 . ? C8 H8B 0.9601 . ? C8 H8C 0.9599 . ? C9 H9A 0.9600 . ? C9 H9B 0.9599 . ? C9 H9C 0.9600 . ? C10 C12 1.514(5) . ? C10 C11 1.517(4) . ? C10 H10 0.9599 . ? C11 H11G 0.9600 . ? C11 H11H 0.9601 . ? C11 H11I 0.9599 . ? C12 H12G 0.9599 . ? C12 H12H 0.9599 . ? C12 H12I 0.9600 . ? C13 C15 1.504(6) . ? C13 C14 1.516(6) . ? C13 H13 0.9600 . ? C14 Ag5A 2.236(10) 3_666 ? C14 H14A 0.9599 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9601 . ? C15 H15B 0.9599 . ? C15 H15C 0.9599 . ? C16 C17 1.522(5) . ? C16 C18 1.526(5) . ? C16 H16 0.9599 . ? C17 H17A 0.9602 . ? C17 H17B 0.9601 . ? C17 H17C 0.9598 . ? C18 H18A 0.9599 . ? C18 H18B 0.9601 . ? C18 H18C 0.9601 . ? C19 C21 1.502(5) . ? C19 C20 1.524(4) . ? C19 H19 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9599 . ? C21 H21B 0.9603 . ? C21 H21C 0.9600 . ? C22 C23 1.515(5) . ? C22 C24 1.515(5) . ? C22 H22 0.9601 . ? C23 H23A 0.9605 . ? C23 H23B 0.9600 . ? C23 H23C 0.9598 . ? C24 H24A 0.9601 . ? C24 H24B 0.9601 . ? C24 H24C 0.9598 . ? S1A C2A 1.782(3) . ? S1A C4A 1.833(3) . ? S2A C3A 1.767(3) . ? S2A C7A 1.843(3) . ? S3A C3A 1.769(3) . ? S3A C10A 1.831(4) . ? C1A C1A 1.195(6) 3_566 ? C1A C2A 1.428(4) . ? C2A C3A 1.358(4) . ? C4A C6A 1.525(6) . ? C4A C5A 1.526(6) . ? C4A H4AA 0.9600 . ? C5A H5AA 0.9598 . ? C5A H5AB 0.9600 . ? C5A H5AC 0.9601 . ? C6A H6AA 0.9600 . ? C6A H6AB 0.9599 . ? C6A H6AC 0.9599 . ? C7A C9A 1.509(5) . ? C7A C8A 1.532(5) . ? C7A H7A 0.9600 . ? C8A H8AA 0.9601 . ? C8A H8AB 0.9599 . ? C8A H8AC 0.9601 . ? C9A H9AA 0.9600 . ? C9A H9AB 0.9599 . ? C9A H9AC 0.9600 . ? C10A C12A 1.519(5) . ? C10A C11A 1.529(5) . ? C10A H10A 0.9599 . ? C11A H11A 0.9599 . ? C11A H11B 0.9599 . ? C11A H11C 0.9601 . ? C12A H12A 0.9599 . ? C12A H12B 0.9600 . ? C12A H12C 0.9602 . ? S1B C2B 1.781(3) . ? S1B C4B 1.832(3) . ? S2B C3B 1.763(3) . ? S2B C7B 1.843(3) . ? S3B C3B 1.768(3) . ? S3B C10B 1.831(3) . ? C1B C1B 1.200(6) 3_656 ? C1B C2B 1.426(4) . ? C2B C3B 1.358(4) . ? C4B C5B 1.519(5) . ? C4B C6B 1.521(5) . ? C4B H4BA 0.9601 . ? C5B H5BA 0.9602 . ? C5B H5BB 0.9600 . ? C5B H5BC 0.9599 . ? C6B H6BA 0.9599 . ? C6B H6BB 0.9599 . ? C6B H6BC 0.9599 . ? C7B C9B 1.513(6) . ? C7B C8B 1.523(5) . ? C7B H7B 0.9599 . ? C8B H8BA 0.9598 . ? C8B H8BB 0.9601 . ? C8B H8BC 0.9601 . ? C9B H9BA 0.9599 . ? C9B H9BB 0.9600 . ? C9B H9BC 0.9599 . ? C10B C12B 1.516(5) . ? C10B C11B 1.521(5) . ? C10B H10B 0.9601 . ? C11B H11D 0.9600 . ? C11B H11E 0.9600 . ? C11B H11F 0.9601 . ? C12B H12D 0.9600 . ? C12B H12E 0.9599 . ? C12B H12F 0.9602 . ? N1A O2A 1.245(4) . ? N1A O1A 1.252(4) . ? N1A O3A 1.254(4) . ? O1B N1B 1.249(5) . ? N1B O2B 1.245(5) . ? N1B O3B 1.249(5) . ? O1C N1C 1.289(4) . ? N1C O3C 1.222(4) . ? N1C O2C 1.236(4) . ? N1D O2D 1.194(5) . ? N1D O3D 1.199(5) . ? N1D O1D 1.240(4) . ? O1E N1E 1.278(4) . ? N1E O2E 1.213(4) . ? N1E O3E 1.223(5) . ? O1W H1WA 0.88(5) . ? O1W H1WB 0.75(5) . ? 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 O1A Ag1 S2 102.05(7) . . ? O1A Ag1 S1A 117.15(8) . . ? S2 Ag1 S1A 121.42(3) . . ? O1A Ag1 S2A 108.95(7) . . ? S2 Ag1 S2A 127.71(3) . . ? S1A Ag1 S2A 79.43(2) . . ? O1E Ag2 O1C 86.31(10) . . ? O1E Ag2 S5 142.04(9) . . ? O1C Ag2 S5 108.52(6) . . ? O1E Ag2 S6 114.20(10) . . ? O1C Ag2 S6 131.98(6) . . ? S5 Ag2 S6 82.10(2) . . ? O1W Ag3 S1B 125.72(9) . . ? O1W Ag3 S6 103.76(8) . . ? S1B Ag3 S6 115.15(2) . . ? O1W Ag3 S2B 105.95(9) . . ? S1B Ag3 S2B 77.39(2) . . ? S6 Ag3 S2B 129.45(2) . . ? O1C Ag4 O1D 94.73(11) . . ? O1C Ag4 S1 136.48(6) . 4_666 ? O1D Ag4 S1 107.84(8) . 4_666 ? O1C Ag4 S2 110.11(6) . 4_666 ? O1D Ag4 S2 132.26(10) . 4_666 ? S1 Ag4 S2 81.63(2) 4_666 4_666 ? O1C Ag4 Ag5 56.10(6) . . ? O1D Ag4 Ag5 45.54(10) . . ? S1 Ag4 Ag5 118.12(2) 4_666 . ? S2 Ag4 Ag5 160.24(2) 4_666 . ? Ag5A Ag5 O1E 86.1(7) . . ? Ag5A Ag5 O1D 114.7(7) . . ? O1E Ag5 O1D 159.17(13) . . ? Ag5A Ag5 O3B 54.5(9) . . ? O1E Ag5 O3B 96.18(14) . . ? O1D Ag5 O3B 97.07(12) . . ? Ag5A Ag5 Ag4 142.1(8) . . ? O1E Ag5 Ag4 118.18(8) . . ? O1D Ag5 Ag4 45.34(7) . . ? O3B Ag5 Ag4 92.14(8) . . ? Ag5 Ag5A O3B 104.8(10) . . ? Ag5 Ag5A C14 136.6(11) . 3_666 ? O3B Ag5A C14 97.9(4) . 3_666 ? Ag5 Ag5A O1E 70.5(6) . . ? O3B Ag5A O1E 104.5(6) . . ? C14 Ag5A O1E 137.8(5) 3_666 . ? C1 S1 C7 101.30(14) . . ? C1 S1 Ag4 106.19(10) . 4_565 ? C7 S1 Ag4 107.36(11) . 4_565 ? C2 S2 C10 102.45(14) . . ? C2 S2 Ag1 104.98(9) . . ? C10 S2 Ag1 111.15(10) . . ? C2 S2 Ag4 103.07(9) . 4_565 ? C10 S2 Ag4 116.67(10) . 4_565 ? Ag1 S2 Ag4 116.34(3) . 4_565 ? C1 S3 C13 104.18(16) . . ? C6 S4 C16 104.56(14) . . ? C6 S5 C19 100.81(14) . . ? C6 S5 Ag2 104.86(10) . . ? C19 S5 Ag2 108.08(12) . . ? C5 S6 C22 103.10(14) . . ? C5 S6 Ag3 108.05(9) . . ? C22 S6 Ag3 102.83(10) . . ? C5 S6 Ag2 102.45(9) . . ? C22 S6 Ag2 110.98(10) . . ? Ag3 S6 Ag2 127.16(3) . . ? C2 C1 S3 117.8(2) . . ? C2 C1 S1 124.2(2) . . ? S3 C1 S1 117.90(16) . . ? C1 C2 C3 121.7(3) . . ? C1 C2 S2 123.8(2) . . ? C3 C2 S2 114.5(2) . . ? C4 C3 C2 174.0(3) . . ? C3 C4 C5 177.2(3) . . ? C6 C5 C4 120.2(3) . . ? C6 C5 S6 124.7(2) . . ? C4 C5 S6 115.0(2) . . ? C5 C6 S4 118.4(2) . . ? C5 C6 S5 123.9(2) . . ? S4 C6 S5 117.66(16) . . ? C9 C7 C8 113.1(3) . . ? C9 C7 S1 111.8(2) . . ? C8 C7 S1 106.4(2) . . ? C9 C7 H7 108.3 . . ? C8 C7 H7 108.5 . . ? S1 C7 H7 108.5 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.1 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.8 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.6 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.4 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C10 C11 112.7(3) . . ? C12 C10 S2 110.0(2) . . ? C11 C10 S2 107.2(2) . . ? C12 C10 H10 109.0 . . ? C11 C10 H10 109.1 . . ? S2 C10 H10 108.9 . . ? C10 C11 H11G 109.2 . . ? C10 C11 H11H 109.7 . . ? H11G C11 H11H 109.5 . . ? C10 C11 H11I 109.6 . . ? H11G C11 H11I 109.5 . . ? H11H C11 H11I 109.5 . . ? C10 C12 H12G 109.4 . . ? C10 C12 H12H 109.5 . . ? H12G C12 H12H 109.5 . . ? C10 C12 H12I 109.6 . . ? H12G C12 H12I 109.5 . . ? H12H C12 H12I 109.5 . . ? C15 C13 C14 113.9(3) . . ? C15 C13 S3 112.1(3) . . ? C14 C13 S3 104.9(3) . . ? C15 C13 H13 108.6 . . ? C14 C13 H13 108.6 . . ? S3 C13 H13 108.5 . . ? C13 C14 Ag5A 144.3(5) . 3_666 ? C13 C14 H14A 109.0 . . ? Ag5A C14 H14A 60.6 3_666 . ? C13 C14 H14B 109.5 . . ? Ag5A C14 H14B 106.0 3_666 . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.9 . . ? Ag5A C14 H14C 53.3 3_666 . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.9 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.0 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C18 112.2(3) . . ? C17 C16 S4 111.9(2) . . ? C18 C16 S4 104.8(2) . . ? C17 C16 H16 109.5 . . ? C18 C16 H16 109.2 . . ? S4 C16 H16 109.3 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.2 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.7 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.2 . . ? C16 C18 H18B 109.4 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.8 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C21 C19 C20 112.0(3) . . ? C21 C19 S5 112.4(2) . . ? C20 C19 S5 106.2(2) . . ? C21 C19 H19 108.7 . . ? C20 C19 H19 108.8 . . ? S5 C19 H19 108.6 . . ? C19 C20 H20A 109.3 . . ? C19 C20 H20B 109.8 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.4 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.7 . . ? C19 C21 H21B 109.1 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.6 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C24 112.5(3) . . ? C23 C22 S6 105.2(2) . . ? C24 C22 S6 111.1(2) . . ? C23 C22 H22 109.4 . . ? C24 C22 H22 109.2 . . ? S6 C22 H22 109.3 . . ? C22 C23 H23A 109.1 . . ? C22 C23 H23B 109.7 . . ? H23A C23 H23B 109.4 . . ? C22 C23 H23C 109.7 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.4 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C2A S1A C4A 103.06(16) . . ? C2A S1A Ag1 103.71(10) . . ? C4A S1A Ag1 110.04(12) . . ? C3A S2A C7A 103.87(15) . . ? C3A S2A Ag1 103.96(10) . . ? C7A S2A Ag1 107.40(12) . . ? C3A S3A C10A 102.06(15) . . ? C1A C1A C2A 175.9(5) 3_566 . ? C3A C2A C1A 121.6(3) . . ? C3A C2A S1A 123.1(2) . . ? C1A C2A S1A 115.2(2) . . ? C2A C3A S2A 122.8(2) . . ? C2A C3A S3A 119.3(2) . . ? S2A C3A S3A 117.83(17) . . ? C6A C4A C5A 112.0(3) . . ? C6A C4A S1A 105.6(3) . . ? C5A C4A S1A 111.3(3) . . ? C6A C4A H4AA 109.3 . . ? C5A C4A H4AA 109.3 . . ? S1A C4A H4AA 109.3 . . ? C4A C5A H5AA 109.6 . . ? C4A C5A H5AB 109.4 . . ? H5AA C5A H5AB 109.5 . . ? C4A C5A H5AC 109.4 . . ? H5AA C5A H5AC 109.5 . . ? H5AB C5A H5AC 109.5 . . ? C4A C6A H6AA 109.2 . . ? C4A C6A H6AB 109.2 . . ? H6AA C6A H6AB 109.5 . . ? C4A C6A H6AC 110.0 . . ? H6AA C6A H6AC 109.5 . . ? H6AB C6A H6AC 109.5 . . ? C9A C7A C8A 112.3(3) . . ? C9A C7A S2A 112.5(2) . . ? C8A C7A S2A 104.5(3) . . ? C9A C7A H7A 109.4 . . ? C8A C7A H7A 109.1 . . ? S2A C7A H7A 108.9 . . ? C7A C8A H8AA 109.2 . . ? C7A C8A H8AB 109.6 . . ? H8AA C8A H8AB 109.5 . . ? C7A C8A H8AC 109.6 . . ? H8AA C8A H8AC 109.5 . . ? H8AB C8A H8AC 109.5 . . ? C7A C9A H9AA 109.2 . . ? C7A C9A H9AB 109.9 . . ? H9AA C9A H9AB 109.5 . . ? C7A C9A H9AC 109.3 . . ? H9AA C9A H9AC 109.5 . . ? H9AB C9A H9AC 109.5 . . ? C12A C10A C11A 111.5(3) . . ? C12A C10A S3A 111.8(3) . . ? C11A C10A S3A 106.0(3) . . ? C12A C10A H10A 109.1 . . ? C11A C10A H10A 109.2 . . ? S3A C10A H10A 109.2 . . ? C10A C11A H11A 109.7 . . ? C10A C11A H11B 109.4 . . ? H11A C11A H11B 109.5 . . ? C10A C11A H11C 109.3 . . ? H11A C11A H11C 109.5 . . ? H11B C11A H11C 109.5 . . ? C10A C12A H12A 109.7 . . ? C10A C12A H12B 109.2 . . ? H12A C12A H12B 109.5 . . ? C10A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? C2B S1B C4B 102.73(15) . . ? C2B S1B Ag3 103.69(10) . . ? C4B S1B Ag3 104.17(11) . . ? C3B S2B C7B 102.67(15) . . ? C3B S2B Ag3 101.82(10) . . ? C7B S2B Ag3 114.32(12) . . ? C3B S3B C10B 101.15(15) . . ? C1B C1B C2B 176.8(4) 3_656 . ? C3B C2B C1B 121.3(3) . . ? C3B C2B S1B 122.9(2) . . ? C1B C2B S1B 115.6(2) . . ? C2B C3B S2B 122.3(2) . . ? C2B C3B S3B 119.4(2) . . ? S2B C3B S3B 118.23(17) . . ? C5B C4B C6B 111.9(3) . . ? C5B C4B S1B 111.9(3) . . ? C6B C4B S1B 105.8(3) . . ? C5B C4B H4BA 109.0 . . ? C6B C4B H4BA 109.0 . . ? S1B C4B H4BA 109.0 . . ? C4B C5B H5BA 110.0 . . ? C4B C5B H5BB 109.0 . . ? H5BA C5B H5BB 109.5 . . ? C4B C5B H5BC 109.4 . . ? H5BA C5B H5BC 109.5 . . ? H5BB C5B H5BC 109.5 . . ? C4B C6B H6BA 109.7 . . ? C4B C6B H6BB 109.7 . . ? H6BA C6B H6BB 109.5 . . ? C4B C6B H6BC 109.1 . . ? H6BA C6B H6BC 109.5 . . ? H6BB C6B H6BC 109.5 . . ? C9B C7B C8B 114.2(3) . . ? C9B C7B S2B 111.8(3) . . ? C8B C7B S2B 105.2(3) . . ? C9B C7B H7B 108.7 . . ? C8B C7B H7B 108.5 . . ? S2B C7B H7B 108.4 . . ? C7B C8B H8BA 109.6 . . ? C7B C8B H8BB 109.5 . . ? H8BA C8B H8BB 109.5 . . ? C7B C8B H8BC 109.4 . . ? H8BA C8B H8BC 109.5 . . ? H8BB C8B H8BC 109.5 . . ? C7B C9B H9BA 109.4 . . ? C7B C9B H9BB 109.4 . . ? H9BA C9B H9BB 109.5 . . ? C7B C9B H9BC 109.6 . . ? H9BA C9B H9BC 109.5 . . ? H9BB C9B H9BC 109.5 . . ? C12B C10B C11B 112.2(3) . . ? C12B C10B S3B 110.3(2) . . ? C11B C10B S3B 106.1(3) . . ? C12B C10B H10B 109.4 . . ? C11B C10B H10B 109.5 . . ? S3B C10B H10B 109.3 . . ? C10B C11B H11D 109.1 . . ? C10B C11B H11E 109.6 . . ? H11D C11B H11E 109.5 . . ? C10B C11B H11F 109.6 . . ? H11D C11B H11F 109.5 . . ? H11E C11B H11F 109.5 . . ? C10B C12B H12D 109.4 . . ? C10B C12B H12E 109.6 . . ? H12D C12B H12E 109.5 . . ? C10B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? O2A N1A O1A 119.9(3) . . ? O2A N1A O3A 120.3(3) . . ? O1A N1A O3A 119.8(3) . . ? N1A O1A Ag1 113.7(2) . . ? O2B N1B O3B 119.6(5) . . ? O2B N1B O1B 119.8(4) . . ? O3B N1B O1B 120.6(4) . . ? N1B O3B Ag5A 115.3(4) . . ? N1B O3B Ag5 95.8(3) . . ? Ag5A O3B Ag5 20.71(18) . . ? N1C O1C Ag4 105.97(18) . . ? N1C O1C Ag2 114.42(19) . . ? Ag4 O1C Ag2 139.43(11) . . ? O3C N1C O2C 123.4(3) . . ? O3C N1C O1C 119.9(3) . . ? O2C N1C O1C 116.7(3) . . ? O2D N1D O3D 120.1(5) . . ? O2D N1D O1D 122.0(5) . . ? O3D N1D O1D 117.8(4) . . ? N1D O1D Ag4 125.2(2) . . ? N1D O1D Ag5 103.4(3) . . ? Ag4 O1D Ag5 89.12(12) . . ? N1E O1E Ag5 119.5(2) . . ? N1E O1E Ag2 124.2(3) . . ? Ag5 O1E Ag2 102.45(12) . . ? N1E O1E Ag5A 111.3(4) . . ? Ag5 O1E Ag5A 23.3(2) . . ? Ag2 O1E Ag5A 120.6(3) . . ? O2E N1E O3E 124.7(4) . . ? O2E N1E O1E 118.6(4) . . ? O3E N1E O1E 116.7(3) . . ? Ag3 O1W H1WA 96(3) . . ? Ag3 O1W H1WB 103(4) . . ? H1WA O1W H1WB 94(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1C Ag4 Ag5 Ag5A -145.2(14) . . . . ? O1D Ag4 Ag5 Ag5A 71.8(14) . . . . ? S1 Ag4 Ag5 Ag5A -16.1(14) 4_666 . . . ? S2 Ag4 Ag5 Ag5A 164.9(14) 4_666 . . . ? O1C Ag4 Ag5 O1E -20.99(13) . . . . ? O1D Ag4 Ag5 O1E -163.99(16) . . . . ? S1 Ag4 Ag5 O1E 108.17(11) 4_666 . . . ? S2 Ag4 Ag5 O1E -70.81(13) 4_666 . . . ? O1C Ag4 Ag5 O1D 143.00(13) . . . . ? S1 Ag4 Ag5 O1D -87.84(11) 4_666 . . . ? S2 Ag4 Ag5 O1D 93.18(12) 4_666 . . . ? O1C Ag4 Ag5 O3B -119.17(12) . . . . ? O1D Ag4 Ag5 O3B 97.83(14) . . . . ? S1 Ag4 Ag5 O3B 9.99(10) 4_666 . . . ? S2 Ag4 Ag5 O3B -168.99(11) 4_666 . . . ? O1E Ag5 Ag5A O3B -100.4(5) . . . . ? O1D Ag5 Ag5A O3B 80.7(8) . . . . ? Ag4 Ag5 Ag5A O3B 32.7(15) . . . . ? O1E Ag5 Ag5A C14 140.3(14) . . . 3_666 ? O1D Ag5 Ag5A C14 -38.6(17) . . . 3_666 ? O3B Ag5 Ag5A C14 -119.3(15) . . . 3_666 ? Ag4 Ag5 Ag5A C14 -87(2) . . . 3_666 ? O1D Ag5 Ag5A O1E -178.9(4) . . . . ? O3B Ag5 Ag5A O1E 100.4(5) . . . . ? Ag4 Ag5 Ag5A O1E 133.1(10) . . . . ? O1A Ag1 S2 C2 109.81(12) . . . . ? S1A Ag1 S2 C2 -22.83(10) . . . . ? S2A Ag1 S2 C2 -124.41(10) . . . . ? O1A Ag1 S2 C10 -140.14(13) . . . . ? S1A Ag1 S2 C10 87.23(11) . . . . ? S2A Ag1 S2 C10 -14.35(11) . . . . ? O1A Ag1 S2 Ag4 -3.38(8) . . . 4_565 ? S1A Ag1 S2 Ag4 -136.01(3) . . . 4_565 ? S2A Ag1 S2 Ag4 122.41(3) . . . 4_565 ? O1E Ag2 S5 C6 108.51(18) . . . . ? O1C Ag2 S5 C6 -142.88(12) . . . . ? S6 Ag2 S5 C6 -11.15(10) . . . . ? O1E Ag2 S5 C19 1.61(19) . . . . ? O1C Ag2 S5 C19 110.21(13) . . . . ? S6 Ag2 S5 C19 -118.05(11) . . . . ? O1W Ag3 S6 C5 -127.53(14) . . . . ? S1B Ag3 S6 C5 13.63(10) . . . . ? S2B Ag3 S6 C5 107.88(10) . . . . ? O1W Ag3 S6 C22 123.89(14) . . . . ? S1B Ag3 S6 C22 -94.95(10) . . . . ? S2B Ag3 S6 C22 -0.70(11) . . . . ? O1W Ag3 S6 Ag2 -5.42(10) . . . . ? S1B Ag3 S6 Ag2 135.74(3) . . . . ? S2B Ag3 S6 Ag2 -130.01(3) . . . . ? O1E Ag2 S6 C5 -132.92(13) . . . . ? O1C Ag2 S6 C5 119.05(12) . . . . ? S5 Ag2 S6 C5 11.20(10) . . . . ? O1E Ag2 S6 C22 -23.46(14) . . . . ? O1C Ag2 S6 C22 -131.49(14) . . . . ? S5 Ag2 S6 C22 120.66(11) . . . . ? O1E Ag2 S6 Ag3 102.64(9) . . . . ? O1C Ag2 S6 Ag3 -5.39(9) . . . . ? S5 Ag2 S6 Ag3 -113.24(4) . . . . ? C13 S3 C1 C2 -141.5(2) . . . . ? C13 S3 C1 S1 39.9(2) . . . . ? C7 S1 C1 C2 -120.9(3) . . . . ? Ag4 S1 C1 C2 -8.9(3) 4_565 . . . ? C7 S1 C1 S3 57.5(2) . . . . ? Ag4 S1 C1 S3 169.56(13) 4_565 . . . ? S3 C1 C2 C3 4.6(4) . . . . ? S1 C1 C2 C3 -176.9(2) . . . . ? S3 C1 C2 S2 -176.88(15) . . . . ? S1 C1 C2 S2 1.6(4) . . . . ? C10 S2 C2 C1 127.8(3) . . . . ? Ag1 S2 C2 C1 -116.0(2) . . . . ? Ag4 S2 C2 C1 6.3(3) 4_565 . . . ? C10 S2 C2 C3 -53.5(2) . . . . ? Ag1 S2 C2 C3 62.7(2) . . . . ? Ag4 S2 C2 C3 -175.09(19) 4_565 . . . ? C1 C2 C3 C4 -163(3) . . . . ? S2 C2 C3 C4 18(3) . . . . ? C2 C3 C4 C5 -144(5) . . . . ? C3 C4 C5 C6 125(6) . . . . ? C3 C4 C5 S6 -56(7) . . . . ? C22 S6 C5 C6 -125.8(3) . . . . ? Ag3 S6 C5 C6 125.8(2) . . . . ? Ag2 S6 C5 C6 -10.5(3) . . . . ? C22 S6 C5 C4 55.5(2) . . . . ? Ag3 S6 C5 C4 -52.9(2) . . . . ? Ag2 S6 C5 C4 170.79(19) . . . . ? C4 C5 C6 S4 -2.5(4) . . . . ? S6 C5 C6 S4 178.84(16) . . . . ? C4 C5 C6 S5 179.4(2) . . . . ? S6 C5 C6 S5 0.7(4) . . . . ? C16 S4 C6 C5 138.0(2) . . . . ? C16 S4 C6 S5 -43.7(2) . . . . ? C19 S5 C6 C5 122.1(3) . . . . ? Ag2 S5 C6 C5 9.9(3) . . . . ? C19 S5 C6 S4 -56.1(2) . . . . ? Ag2 S5 C6 S4 -168.24(13) . . . . ? C1 S1 C7 C9 57.1(3) . . . . ? Ag4 S1 C7 C9 -54.0(3) 4_565 . . . ? C1 S1 C7 C8 -178.9(2) . . . . ? Ag4 S1 C7 C8 70.0(2) 4_565 . . . ? C2 S2 C10 C12 -69.7(2) . . . . ? Ag1 S2 C10 C12 178.61(19) . . . . ? Ag4 S2 C10 C12 42.0(2) 4_565 . . . ? C2 S2 C10 C11 167.5(2) . . . . ? Ag1 S2 C10 C11 55.8(2) . . . . ? Ag4 S2 C10 C11 -80.8(2) 4_565 . . . ? C1 S3 C13 C15 63.3(3) . . . . ? C1 S3 C13 C14 -172.6(3) . . . . ? C15 C13 C14 Ag5A 8.5(9) . . . 3_666 ? S3 C13 C14 Ag5A -114.5(8) . . . 3_666 ? C6 S4 C16 C17 -56.7(3) . . . . ? C6 S4 C16 C18 -178.5(2) . . . . ? C6 S5 C19 C21 -53.4(3) . . . . ? Ag2 S5 C19 C21 56.3(3) . . . . ? C6 S5 C19 C20 -176.1(2) . . . . ? Ag2 S5 C19 C20 -66.4(3) . . . . ? C5 S6 C22 C23 -176.5(2) . . . . ? Ag3 S6 C22 C23 -64.2(2) . . . . ? Ag2 S6 C22 C23 74.4(2) . . . . ? C5 S6 C22 C24 61.4(2) . . . . ? Ag3 S6 C22 C24 173.7(2) . . . . ? Ag2 S6 C22 C24 -47.6(2) . . . . ? O1A Ag1 S1A C2A 85.34(12) . . . . ? S2 Ag1 S1A C2A -148.62(10) . . . . ? S2A Ag1 S1A C2A -20.65(10) . . . . ? O1A Ag1 S1A C4A -24.33(17) . . . . ? S2 Ag1 S1A C4A 101.71(15) . . . . ? S2A Ag1 S1A C4A -130.32(15) . . . . ? O1A Ag1 S2A C3A -93.65(13) . . . . ? S2 Ag1 S2A C3A 143.35(10) . . . . ? S1A Ag1 S2A C3A 21.61(11) . . . . ? O1A Ag1 S2A C7A 16.02(14) . . . . ? S2 Ag1 S2A C7A -106.97(12) . . . . ? S1A Ag1 S2A C7A 131.28(12) . . . . ? C1A C1A C2A C3A -168(6) 3_566 . . . ? C1A C1A C2A S1A 16(7) 3_566 . . . ? C4A S1A C2A C3A 132.5(3) . . . . ? Ag1 S1A C2A C3A 17.7(3) . . . . ? C4A S1A C2A C1A -51.6(3) . . . . ? Ag1 S1A C2A C1A -166.4(2) . . . . ? C1A C2A C3A S2A -173.4(2) . . . . ? S1A C2A C3A S2A 2.3(4) . . . . ? C1A C2A C3A S3A 3.3(4) . . . . ? S1A C2A C3A S3A 178.94(16) . . . . ? C7A S2A C3A C2A -133.1(3) . . . . ? Ag1 S2A C3A C2A -20.9(3) . . . . ? C7A S2A C3A S3A 50.1(2) . . . . ? Ag1 S2A C3A S3A 162.40(14) . . . . ? C10A S3A C3A C2A -120.6(3) . . . . ? C10A S3A C3A S2A 56.2(2) . . . . ? C2A S1A C4A C6A -179.4(3) . . . . ? Ag1 S1A C4A C6A -69.3(3) . . . . ? C2A S1A C4A C5A -57.6(3) . . . . ? Ag1 S1A C4A C5A 52.5(3) . . . . ? C3A S2A C7A C9A 52.0(3) . . . . ? Ag1 S2A C7A C9A -57.7(3) . . . . ? C3A S2A C7A C8A 174.1(3) . . . . ? Ag1 S2A C7A C8A 64.4(3) . . . . ? C3A S3A C10A C12A 54.0(3) . . . . ? C3A S3A C10A C11A 175.6(2) . . . . ? O1W Ag3 S1B C2B -73.84(15) . . . . ? S6 Ag3 S1B C2B 154.77(10) . . . . ? S2B Ag3 S1B C2B 26.87(10) . . . . ? O1W Ag3 S1B C4B 33.34(16) . . . . ? S6 Ag3 S1B C4B -98.04(12) . . . . ? S2B Ag3 S1B C4B 134.05(12) . . . . ? O1W Ag3 S2B C3B 96.46(14) . . . . ? S1B Ag3 S2B C3B -27.47(10) . . . . ? S6 Ag3 S2B C3B -139.80(10) . . . . ? O1W Ag3 S2B C7B -13.45(16) . . . . ? S1B Ag3 S2B C7B -137.38(13) . . . . ? S6 Ag3 S2B C7B 110.29(13) . . . . ? C1B C1B C2B C3B 176(100) 3_656 . . . ? C1B C1B C2B S1B -9(8) 3_656 . . . ? C4B S1B C2B C3B -132.7(3) . . . . ? Ag3 S1B C2B C3B -24.5(3) . . . . ? C4B S1B C2B C1B 52.4(3) . . . . ? Ag3 S1B C2B C1B 160.6(2) . . . . ? C1B C2B C3B S2B 173.0(2) . . . . ? S1B C2B C3B S2B -1.7(4) . . . . ? C1B C2B C3B S3B -3.8(4) . . . . ? S1B C2B C3B S3B -178.44(16) . . . . ? C7B S2B C3B C2B 144.2(3) . . . . ? Ag3 S2B C3B C2B 25.6(3) . . . . ? C7B S2B C3B S3B -39.0(2) . . . . ? Ag3 S2B C3B S3B -157.59(14) . . . . ? C10B S3B C3B C2B 116.7(3) . . . . ? C10B S3B C3B S2B -60.2(2) . . . . ? C2B S1B C4B C5B 62.8(3) . . . . ? Ag3 S1B C4B C5B -45.1(3) . . . . ? C2B S1B C4B C6B -175.0(2) . . . . ? Ag3 S1B C4B C6B 77.1(2) . . . . ? C3B S2B C7B C9B -60.1(3) . . . . ? Ag3 S2B C7B C9B 49.3(3) . . . . ? C3B S2B C7B C8B 175.5(3) . . . . ? Ag3 S2B C7B C8B -75.1(3) . . . . ? C3B S3B C10B C12B -65.2(3) . . . . ? C3B S3B C10B C11B 173.1(3) . . . . ? O2A N1A O1A Ag1 -170.2(2) . . . . ? O3A N1A O1A Ag1 9.2(4) . . . . ? S2 Ag1 O1A N1A -56.6(3) . . . . ? S1A Ag1 O1A N1A 78.5(2) . . . . ? S2A Ag1 O1A N1A 166.1(2) . . . . ? O2B N1B O3B Ag5A 179.5(4) . . . . ? O1B N1B O3B Ag5A -2.4(6) . . . . ? O2B N1B O3B Ag5 -173.0(3) . . . . ? O1B N1B O3B Ag5 5.1(4) . . . . ? Ag5 Ag5A O3B N1B 21.7(10) . . . . ? C14 Ag5A O3B N1B 164.5(4) 3_666 . . . ? O1E Ag5A O3B N1B -51.6(5) . . . . ? C14 Ag5A O3B Ag5 142.8(11) 3_666 . . . ? O1E Ag5A O3B Ag5 -73.3(7) . . . . ? Ag5A Ag5 O3B N1B -160.4(9) . . . . ? O1E Ag5 O3B N1B -79.6(3) . . . . ? O1D Ag5 O3B N1B 84.3(3) . . . . ? Ag4 Ag5 O3B N1B 39.0(3) . . . . ? O1E Ag5 O3B Ag5A 80.7(8) . . . . ? O1D Ag5 O3B Ag5A -115.4(8) . . . . ? Ag4 Ag5 O3B Ag5A -160.6(8) . . . . ? O1D Ag4 O1C N1C -87.0(2) . . . . ? S1 Ag4 O1C N1C 150.74(19) 4_666 . . . ? S2 Ag4 O1C N1C 51.5(2) 4_666 . . . ? Ag5 Ag4 O1C N1C -112.5(2) . . . . ? O1D Ag4 O1C Ag2 98.54(18) . . . . ? S1 Ag4 O1C Ag2 -23.7(2) 4_666 . . . ? S2 Ag4 O1C Ag2 -122.96(15) 4_666 . . . ? Ag5 Ag4 O1C Ag2 73.01(16) . . . . ? O1E Ag2 O1C N1C 96.1(2) . . . . ? S5 Ag2 O1C N1C -48.2(2) . . . . ? S6 Ag2 O1C N1C -144.3(2) . . . . ? O1E Ag2 O1C Ag4 -89.77(19) . . . . ? S5 Ag2 O1C Ag4 125.98(15) . . . . ? S6 Ag2 O1C Ag4 29.9(2) . . . . ? Ag4 O1C N1C O3C -174.1(3) . . . . ? Ag2 O1C N1C O3C 1.9(4) . . . . ? Ag4 O1C N1C O2C 7.6(4) . . . . ? Ag2 O1C N1C O2C -176.3(3) . . . . ? O2D N1D O1D Ag4 73.5(5) . . . . ? O3D N1D O1D Ag4 -109.4(4) . . . . ? O2D N1D O1D Ag5 172.0(3) . . . . ? O3D N1D O1D Ag5 -10.9(4) . . . . ? O1C Ag4 O1D N1D 75.8(4) . . . . ? S1 Ag4 O1D N1D -142.0(3) 4_666 . . . ? S2 Ag4 O1D N1D -47.0(4) 4_666 . . . ? Ag5 Ag4 O1D N1D 105.8(4) . . . . ? O1C Ag4 O1D Ag5 -30.08(10) . . . . ? S1 Ag4 O1D Ag5 112.20(8) 4_666 . . . ? S2 Ag4 O1D Ag5 -152.86(5) 4_666 . . . ? Ag5A Ag5 O1D N1D 93.9(10) . . . . ? O1E Ag5 O1D N1D -83.0(4) . . . . ? O3B Ag5 O1D N1D 147.9(2) . . . . ? Ag4 Ag5 O1D N1D -126.1(3) . . . . ? Ag5A Ag5 O1D Ag4 -140.0(10) . . . . ? O1E Ag5 O1D Ag4 43.1(3) . . . . ? O3B Ag5 O1D Ag4 -86.01(11) . . . . ? Ag5A Ag5 O1E N1E -74.8(10) . . . . ? O1D Ag5 O1E N1E 102.3(4) . . . . ? O3B Ag5 O1E N1E -128.4(3) . . . . ? Ag4 Ag5 O1E N1E 135.8(3) . . . . ? Ag5A Ag5 O1E Ag2 143.3(9) . . . . ? O1D Ag5 O1E Ag2 -39.5(4) . . . . ? O3B Ag5 O1E Ag2 89.71(15) . . . . ? Ag4 Ag5 O1E Ag2 -6.07(17) . . . . ? O1D Ag5 O1E Ag5A 177.1(10) . . . . ? O3B Ag5 O1E Ag5A -53.6(9) . . . . ? Ag4 Ag5 O1E Ag5A -149.4(9) . . . . ? O1C Ag2 O1E N1E -115.3(3) . . . . ? S5 Ag2 O1E N1E 0.5(4) . . . . ? S6 Ag2 O1E N1E 109.8(3) . . . . ? O1C Ag2 O1E Ag5 24.21(13) . . . . ? S5 Ag2 O1E Ag5 139.98(8) . . . . ? S6 Ag2 O1E Ag5 -110.69(12) . . . . ? O1C Ag2 O1E Ag5A 40.2(4) . . . . ? S5 Ag2 O1E Ag5A 155.9(4) . . . . ? S6 Ag2 O1E Ag5A -94.7(4) . . . . ? Ag5 Ag5A O1E N1E 115.7(8) . . . . ? O3B Ag5A O1E N1E -143.4(3) . . . . ? C14 Ag5A O1E N1E -23.6(11) 3_666 . . . ? O3B Ag5A O1E Ag5 100.9(9) . . . . ? C14 Ag5A O1E Ag5 -139.3(18) 3_666 . . . ? Ag5 Ag5A O1E Ag2 -42.6(10) . . . . ? O3B Ag5A O1E Ag2 58.3(4) . . . . ? C14 Ag5A O1E Ag2 178.1(8) 3_666 . . . ? Ag5 O1E N1E O2E 26.6(5) . . . . ? Ag2 O1E N1E O2E 159.8(3) . . . . ? Ag5A O1E N1E O2E 2.3(5) . . . . ? Ag5 O1E N1E O3E -152.9(3) . . . . ? Ag2 O1E N1E O3E -19.7(5) . . . . ? Ag5A O1E N1E O3E -177.1(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1WA O2B 0.88(5) 2.09(5) 2.853(5) 145(4) . O1W H1WA O1B 0.88(5) 2.25(5) 3.075(4) 154(4) . O1W H1WB O3A 0.75(5) 2.16(5) 2.885(4) 162(5) 4_666 O1W H1WB O2A 0.75(5) 2.51(5) 3.137(5) 142(5) 4_666 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.946 _refine_diff_density_min -1.837 _refine_diff_density_rms 0.095