# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_sipr2ag2 #TrackingRef '19138_web_deposit_cif_file_0_JosephSadighi_1364925583.SIPr2Ag2OtBuOTf.cif' _audit_creation_date 2013-03-25 _audit_creation_method ; Olex2 1.2-beta (compiled Mar 21 2013 11:17:50, GUI svn.r4438) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety '(C27 H76 N2)2 Ag2, (C H9 O), C F3 O3 S, 2(C4 H8 O)' _chemical_formula_sum 'C67 H101 Ag2 F3 N4 O6 S' _chemical_formula_weight 1363.33 _chemical_melting_point ? 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' Ag Ag -0.8971 1.1015 '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' 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' _symmetry_cell_setting triclinic _space_group_crystal_system triclinic _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5882(11) _cell_length_b 16.8592(17) _cell_length_c 20.800(2) _cell_angle_alpha 74.8830(10) _cell_angle_beta 79.9550(10) _cell_angle_gamma 76.1030(10) _cell_volume 3454.7(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9888 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 30.980 _cell_measurement_theta_min 2.348 _exptl_absorpt_coefficient_mu 0.655 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7507 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0525 before and 0.0429 after correction. The Ratio of minimum to maximum transmission is 0.7507. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_meas . _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 1432 _exptl_crystal_size_max 0.678 _exptl_crystal_size_mid 0.264 _exptl_crystal_size_min 0.173 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_av_unetI/netI 0.0614 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 53022 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.105 _diffrn_reflns_theta_min 1.810 _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 512 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 15943 _reflns_number_total 23653 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)' _computing_data_collection 'APEX2 v2011.2-4 (Bruker, 2011)' _computing_data_reduction 'SAINT v8.27A (Bruker, 2012)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790' _refine_diff_density_max 1.741 _refine_diff_density_min -0.764 _refine_diff_density_rms 0.106 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 807 _refine_ls_number_reflns 23653 _refine_ls_number_restraints 102 _refine_ls_R_factor_all 0.0859 _refine_ls_R_factor_gt 0.0514 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+1.2083P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1206 _refine_ls_wR_factor_ref 0.1399 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C7S-C6S = C8S-C7S = C9S-C8S 1.52 with sigma of 0.02 C7S'-C6S' = C8S'-C7S' = C9S'-C8S' 1.52 with sigma of 0.01 O2S'-C9S' = O2S'-C6S' 1.442 with sigma of 0.02 O2S'-C6S' = O2S'-C9S' = O2S-C9S = O2S-C6S 1.442 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(O2S) = Uanis(O2S') 4. Others Sof(O2S)=Sof(C6S)=Sof(C7S)=Sof(C8S)=Sof(C9S)=1-Sof(C6S)=1-Sof(C6S)=1-Sof(C6S)= 1-Sof(C6S)=1-Sof(C6S) 5.a Ternary CH refined with riding coordinates: C4(H4), C11(H11), C18(H18), C25(H25), C35(H35), C42(H42), C49(H49), C56(H56) 5.b Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C15(H15A,H15B), C45(H45A,H45B), C46(H46A,H46B), C2S(H2SA, H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB) 5.c Aromatic/amide H refined with riding coordinates: C7(H7), C8(H8), C9(H9), C21(H21), C22(H22), C23(H23), C38(H38), C39(H39), C52(H52), C53(H53), C54(H54), C40(H40) 5.d Idealised Me refined as rotating group: C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B, H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C36(H36A, H36B,H36C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C57(H57A,H57B,H57C), C58(H58A,H58B, H58C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1566(2) 0.50049(15) 0.26754(12) 0.0216(5) Uani 1 1 d . . . . . C2 C 0.1640(3) 0.44244(15) 0.38938(12) 0.0232(5) Uani 1 1 d . . . . . C3 C 0.0615(3) 0.40591(16) 0.42781(13) 0.0267(5) Uani 1 1 d . . . . . C4 C -0.0742(3) 0.42713(19) 0.40650(16) 0.0333(6) Uani 1 1 d . . . . . H4 H -0.0795 0.4774 0.3697 0.040 Uiso 1 1 calc R U . . . C5 C -0.0956(4) 0.3558(3) 0.3796(3) 0.0676(12) Uani 1 1 d . . . . . H5A H -0.0308 0.3474 0.3422 0.101 Uiso 1 1 calc R U . . . H5B H -0.1814 0.3700 0.3655 0.101 Uiso 1 1 calc R U . . . H5C H -0.0879 0.3052 0.4143 0.101 Uiso 1 1 calc R U . . . C6 C -0.1798(3) 0.4467(3) 0.4625(2) 0.0552(10) Uani 1 1 d . . . . . H6A H -0.1784 0.3979 0.4988 0.083 Uiso 1 1 calc R U . . . H6B H -0.2638 0.4628 0.4461 0.083 Uiso 1 1 calc R U . . . H6C H -0.1643 0.4919 0.4781 0.083 Uiso 1 1 calc R U . . . C7 C 0.0881(3) 0.34648(18) 0.48671(14) 0.0322(6) Uani 1 1 d . . . . . H7 H 0.0211 0.3222 0.5135 0.039 Uiso 1 1 calc R U . . . C8 C 0.2120(3) 0.32296(18) 0.50618(14) 0.0354(7) Uani 1 1 d . . . . . H8 H 0.2283 0.2829 0.5457 0.042 Uiso 1 1 calc R U . . . C9 C 0.3124(3) 0.35908(19) 0.46692(15) 0.0348(6) Uani 1 1 d . . . . . H9 H 0.3958 0.3426 0.4804 0.042 Uiso 1 1 calc R U . . . C10 C 0.2912(3) 0.41970(17) 0.40761(13) 0.0285(5) Uani 1 1 d . . . . . C11 C 0.4038(3) 0.4579(2) 0.36650(16) 0.0388(7) Uani 1 1 d . . . . . H11 H 0.3694 0.5011 0.3285 0.047 Uiso 1 1 calc R U . . . C12 C 0.4612(4) 0.5002(3) 0.4079(2) 0.0681(12) Uani 1 1 d . . . . . H12A H 0.3930 0.5406 0.4255 0.102 Uiso 1 1 calc R U . . . H12B H 0.5274 0.5280 0.3800 0.102 Uiso 1 1 calc R U . . . H12C H 0.4994 0.4586 0.4443 0.102 Uiso 1 1 calc R U . . . C13 C 0.5087(3) 0.3921(3) 0.3386(2) 0.0589(11) Uani 1 1 d . . . . . H13A H 0.5462 0.3501 0.3749 0.088 Uiso 1 1 calc R U . . . H13B H 0.5759 0.4185 0.3102 0.088 Uiso 1 1 calc R U . . . H13C H 0.4700 0.3664 0.3130 0.088 Uiso 1 1 calc R U . . . C14 C 0.0666(3) 0.59377(16) 0.33741(13) 0.0290(6) Uani 1 1 d . . . . . H14A H 0.1268 0.6240 0.3460 0.035 Uiso 1 1 calc R U . . . H14B H -0.0063 0.5928 0.3729 0.035 Uiso 1 1 calc R U . . . C15 C 0.0196(3) 0.63202(17) 0.26880(13) 0.0284(6) Uani 1 1 d . . . . . H15A H -0.0735 0.6348 0.2706 0.034 Uiso 1 1 calc R U . . . H15B H 0.0380 0.6878 0.2505 0.034 Uiso 1 1 calc R U . . . C16 C 0.0988(3) 0.58795(15) 0.15850(13) 0.0236(5) Uani 1 1 d . . . . . C17 C 0.0134(3) 0.55585(18) 0.13231(15) 0.0312(6) Uani 1 1 d . . . . . C18 C -0.0811(3) 0.5038(2) 0.17601(17) 0.0426(7) Uani 1 1 d . . . . . H18 H -0.0806 0.5060 0.2226 0.051 Uiso 1 1 calc R U . . . C19 C -0.0397(4) 0.4119(2) 0.1718(2) 0.0579(10) Uani 1 1 d . . . . . H19A H -0.0362 0.4081 0.1262 0.087 Uiso 1 1 calc R U . . . H19B H -0.1021 0.3809 0.1998 0.087 Uiso 1 1 calc R U . . . H19C H 0.0452 0.3888 0.1866 0.087 Uiso 1 1 calc R U . . . C20 C -0.2223(4) 0.5395(3) 0.1583(3) 0.0682(12) Uani 1 1 d . . . . . H20A H -0.2466 0.5977 0.1598 0.102 Uiso 1 1 calc R U . . . H20B H -0.2811 0.5090 0.1901 0.102 Uiso 1 1 calc R U . . . H20C H -0.2272 0.5339 0.1141 0.102 Uiso 1 1 calc R U . . . C21 C 0.0187(3) 0.5736(2) 0.06246(16) 0.0395(7) Uani 1 1 d . . . . . H21 H -0.0354 0.5524 0.0435 0.047 Uiso 1 1 calc R U . . . C22 C 0.1016(3) 0.6215(2) 0.02141(15) 0.0419(8) Uani 1 1 d . . . . . H22 H 0.1029 0.6325 -0.0249 0.050 Uiso 1 1 calc R U . . . C23 C 0.1837(3) 0.65389(19) 0.04815(14) 0.0356(7) Uani 1 1 d . . . . . H23 H 0.2391 0.6867 0.0197 0.043 Uiso 1 1 calc R U . . . C24 C 0.1842(3) 0.63774(16) 0.11740(13) 0.0263(5) Uani 1 1 d . . . . . C25 C 0.2778(3) 0.67106(18) 0.14609(15) 0.0325(6) Uani 1 1 d . . . . . H25 H 0.2485 0.6659 0.1941 0.039 Uiso 1 1 calc R U . . . C26 C 0.4151(3) 0.6173(2) 0.1390(2) 0.0516(9) Uani 1 1 d . . . . . H26A H 0.4138 0.5606 0.1633 0.077 Uiso 1 1 calc R U . . . H26B H 0.4739 0.6391 0.1569 0.077 Uiso 1 1 calc R U . . . H26C H 0.4442 0.6184 0.0925 0.077 Uiso 1 1 calc R U . . . C27 C 0.2788(4) 0.7630(2) 0.1146(2) 0.0520(9) Uani 1 1 d . . . . . H27A H 0.3110 0.7696 0.0679 0.078 Uiso 1 1 calc R U . . . H27B H 0.3346 0.7819 0.1366 0.078 Uiso 1 1 calc R U . . . H27C H 0.1913 0.7956 0.1195 0.078 Uiso 1 1 calc R U . . . C28 C 0.4422(4) 0.35089(19) 0.10334(16) 0.0437(8) Uani 1 1 d . . . . . C29 C 0.4796(4) 0.2754(2) 0.07175(16) 0.0500(9) Uani 1 1 d . . . . . H29A H 0.4083 0.2464 0.0818 0.075 Uiso 1 1 calc R U . . . H29B H 0.5559 0.2382 0.0894 0.075 Uiso 1 1 calc R U . . . H29C H 0.4981 0.2940 0.0240 0.075 Uiso 1 1 calc R U . . . C30 C 0.3306(4) 0.4139(3) 0.07187(18) 0.0663(13) Uani 1 1 d . . . . . H30A H 0.3569 0.4334 0.0249 0.099 Uiso 1 1 calc R U . . . H30B H 0.3068 0.4605 0.0931 0.099 Uiso 1 1 calc R U . . . H30C H 0.2567 0.3880 0.0775 0.099 Uiso 1 1 calc R U . . . C31 C 0.5605(5) 0.3916(3) 0.0950(2) 0.0748(14) Uani 1 1 d . . . . . H31A H 0.6341 0.3497 0.1110 0.112 Uiso 1 1 calc R U . . . H31B H 0.5398 0.4341 0.1204 0.112 Uiso 1 1 calc R U . . . H31C H 0.5817 0.4165 0.0485 0.112 Uiso 1 1 calc R U . . . C32 C 0.6046(2) 0.09084(15) 0.26691(12) 0.0211(5) Uani 1 1 d . . . . . C33 C 0.6295(2) 0.04183(15) 0.16409(12) 0.0221(5) Uani 1 1 d . . . . . C34 C 0.7386(3) 0.06152(16) 0.11987(13) 0.0267(5) Uani 1 1 d . . . . . C35 C 0.8618(3) 0.0702(2) 0.14296(16) 0.0365(7) Uani 1 1 d . . . . . H35 H 0.8495 0.0576 0.1921 0.044 Uiso 1 1 calc R U . . . C36 C 0.8830(4) 0.1604(2) 0.11782(19) 0.0503(9) Uani 1 1 d . . . . . H36A H 0.8960 0.1741 0.0697 0.075 Uiso 1 1 calc R U . . . H36B H 0.9589 0.1653 0.1347 0.075 Uiso 1 1 calc R U . . . H36C H 0.8075 0.1982 0.1333 0.075 Uiso 1 1 calc R U . . . C37 C 0.9823(3) 0.0083(3) 0.1212(2) 0.0558(10) Uani 1 1 d . . . . . H37A H 0.9687 -0.0480 0.1390 0.084 Uiso 1 1 calc R U . . . H37B H 1.0575 0.0147 0.1378 0.084 Uiso 1 1 calc R U . . . H37C H 0.9966 0.0192 0.0731 0.084 Uiso 1 1 calc R U . . . C38 C 0.7316(3) 0.07440(18) 0.05139(14) 0.0312(6) Uani 1 1 d . . . . . H38 H 0.8029 0.0875 0.0207 0.037 Uiso 1 1 calc R U . . . C39 C 0.6204(3) 0.06807(18) 0.02852(14) 0.0327(6) Uani 1 1 d . . . . . H39 H 0.6171 0.0776 -0.0173 0.039 Uiso 1 1 calc R U . . . C41 C 0.5165(3) 0.03366(16) 0.14226(13) 0.0259(5) Uani 1 1 d . . . . . C42 C 0.3987(3) 0.0105(2) 0.19100(15) 0.0343(6) Uani 1 1 d . . . . . H42 H 0.4262 -0.0092 0.2361 0.041 Uiso 1 1 calc R U . . . C43 C 0.2868(3) 0.0868(3) 0.1918(2) 0.0550(10) Uani 1 1 d . . . . . H43A H 0.3169 0.1299 0.2035 0.083 Uiso 1 1 calc R U . . . H43B H 0.2154 0.0709 0.2241 0.083 Uiso 1 1 calc R U . . . H43C H 0.2577 0.1075 0.1481 0.083 Uiso 1 1 calc R U . . . C44 C 0.3524(4) -0.0609(2) 0.1754(2) 0.0499(9) Uani 1 1 d . . . . . H44A H 0.3216 -0.0425 0.1321 0.075 Uiso 1 1 calc R U . . . H44B H 0.2826 -0.0768 0.2089 0.075 Uiso 1 1 calc R U . . . H44C H 0.4240 -0.1083 0.1754 0.075 Uiso 1 1 calc R U . . . C45 C 0.6870(3) -0.05383(15) 0.27648(13) 0.0270(5) Uani 1 1 d . . . . . H45A H 0.7786 -0.0731 0.2615 0.032 Uiso 1 1 calc R U . . . H45B H 0.6382 -0.0957 0.2763 0.032 Uiso 1 1 calc R U . . . C46 C 0.6691(3) -0.03431(15) 0.34565(13) 0.0256(5) Uani 1 1 d . . . . . H46A H 0.6020 -0.0605 0.3756 0.031 Uiso 1 1 calc R U . . . H46B H 0.7505 -0.0528 0.3657 0.031 Uiso 1 1 calc R U . . . C47 C 0.6131(3) 0.10371(15) 0.38127(12) 0.0228(5) Uani 1 1 d . . . . . C48 C 0.7255(3) 0.12397(16) 0.39480(14) 0.0277(5) Uani 1 1 d . . . . . C49 C 0.8561(3) 0.1068(2) 0.35157(17) 0.0368(7) Uani 1 1 d . . . . . H49 H 0.8560 0.0603 0.3315 0.044 Uiso 1 1 calc R U . . . C50 C 0.9728(3) 0.0809(3) 0.3920(2) 0.0564(10) Uani 1 1 d . . . . . H50A H 0.9804 0.1275 0.4085 0.085 Uiso 1 1 calc R U . . . H50B H 1.0515 0.0643 0.3637 0.085 Uiso 1 1 calc R U . . . H50C H 0.9597 0.0348 0.4291 0.085 Uiso 1 1 calc R U . . . C51 C 0.8699(4) 0.1836(3) 0.29452(19) 0.0544(9) Uani 1 1 d . . . . . H51A H 0.7992 0.1963 0.2678 0.082 Uiso 1 1 calc R U . . . H51B H 0.9519 0.1720 0.2670 0.082 Uiso 1 1 calc R U . . . H51C H 0.8675 0.2307 0.3129 0.082 Uiso 1 1 calc R U . . . C52 C 0.7123(3) 0.16280(19) 0.44784(16) 0.0360(7) Uani 1 1 d . . . . . H52 H 0.7850 0.1774 0.4576 0.043 Uiso 1 1 calc R U . . . C53 C 0.5939(3) 0.1798(2) 0.48572(16) 0.0399(7) Uani 1 1 d . . . . . H53 H 0.5873 0.2045 0.5216 0.048 Uiso 1 1 calc R U . . . C54 C 0.4845(3) 0.16063(19) 0.47091(15) 0.0364(7) Uani 1 1 d . . . . . H54 H 0.4046 0.1734 0.4967 0.044 Uiso 1 1 calc R U . . . C55 C 0.4907(3) 0.12244(16) 0.41799(13) 0.0269(5) Uani 1 1 d . . . . . C56 C 0.3675(3) 0.10539(18) 0.40109(15) 0.0320(6) Uani 1 1 d . . . . . H56 H 0.3938 0.0700 0.3685 0.038 Uiso 1 1 calc R U . . . C57 C 0.2802(3) 0.1879(2) 0.36833(16) 0.0388(7) Uani 1 1 d . . . . . H57A H 0.2509 0.2230 0.3999 0.058 Uiso 1 1 calc R U . . . H57B H 0.2057 0.1759 0.3550 0.058 Uiso 1 1 calc R U . . . H57C H 0.3294 0.2163 0.3296 0.058 Uiso 1 1 calc R U . . . C58 C 0.2907(3) 0.0588(2) 0.46239(18) 0.0503(9) Uani 1 1 d . . . . . H58A H 0.3491 0.0116 0.4859 0.075 Uiso 1 1 calc R U . . . H58B H 0.2241 0.0395 0.4483 0.075 Uiso 1 1 calc R U . . . H58C H 0.2506 0.0959 0.4916 0.075 Uiso 1 1 calc R U . . . N1 N 0.1337(2) 0.50765(13) 0.33102(10) 0.0237(4) Uani 1 1 d . . . . . N2 N 0.0986(2) 0.57160(13) 0.22941(10) 0.0243(4) Uani 1 1 d . . . . . N3 N 0.6328(2) 0.02899(12) 0.23477(10) 0.0216(4) Uani 1 1 d . . . . . N4 N 0.6286(2) 0.05822(12) 0.33007(10) 0.0223(4) Uani 1 1 d . . . . . O1 O 0.4055(2) 0.32298(12) 0.17412(10) 0.0381(5) Uani 1 1 d . . . . . Ag2 Ag 0.51525(2) 0.21108(2) 0.22328(2) 0.02676(6) Uani 1 1 d . . . . . Ag1 Ag 0.27801(2) 0.40680(2) 0.22543(2) 0.02698(6) Uani 1 1 d . . . . . C59 C 0.1115(5) -0.1629(3) 0.3915(2) 0.0583(10) Uani 1 1 d . . . . . O2 O 0.1504(3) -0.20773(16) 0.27990(15) 0.0574(7) Uani 1 1 d . . . . . O3 O 0.0009(3) -0.07676(15) 0.28937(13) 0.0518(6) Uani 1 1 d . . . . . O4 O -0.0611(2) -0.20988(15) 0.34615(14) 0.0494(6) Uani 1 1 d . . . . . F1 F 0.0193(4) -0.1333(2) 0.43655(14) 0.1018(11) Uani 1 1 d . . . . . F2 F 0.1692(3) -0.24014(17) 0.42194(15) 0.0896(10) Uani 1 1 d . . . . . F3 F 0.2009(3) -0.11556(17) 0.37598(14) 0.0836(9) Uani 1 1 d . . . . . S1 S 0.04250(7) -0.16464(5) 0.31790(4) 0.03369(16) Uani 1 1 d . . . . . O2S O 0.5791(9) 0.7621(7) 0.3600(5) 0.111(2) Uani 0.536(9) 1 d D U P A 1 C6S C 0.6771(17) 0.6956(15) 0.3360(12) 0.111(8) Uani 0.536(9) 1 d D U P A 1 C7S C 0.6428(10) 0.6598(6) 0.2857(5) 0.057(2) Uani 0.536(9) 1 d D U P A 1 C8S C 0.4845(10) 0.7001(6) 0.2871(5) 0.069(2) Uani 0.536(9) 1 d D U P A 1 C9S C 0.4555(10) 0.7528(8) 0.3394(7) 0.097(4) Uani 0.536(9) 1 d D U P A 1 O2S' O 0.5436(10) 0.7313(9) 0.3579(6) 0.111(2) Uani 0.464(9) 1 d D U P A 2 C6S' C 0.6739(14) 0.6851(12) 0.3458(10) 0.059(3) Uani 0.464(9) 1 d D U P A 2 C7S' C 0.6746(8) 0.6295(6) 0.3006(5) 0.0401(19) Uani 0.464(9) 1 d D U P A 2 C8S' C 0.5548(9) 0.6688(7) 0.2668(5) 0.067(3) Uani 0.464(9) 1 d D U P A 2 C9S' C 0.4930(14) 0.7475(9) 0.2936(8) 0.109(5) Uani 0.464(9) 1 d D U P A 2 C2S C 0.3206(7) 0.2090(5) -0.0622(4) 0.128(3) Uani 1 1 d . U . . . H2SA H 0.3322 0.2613 -0.0550 0.153 Uiso 1 1 calc R U . . . H2SB H 0.3967 0.1660 -0.0495 0.153 Uiso 1 1 calc R U . . . C3S C 0.2017(5) 0.1855(4) -0.0200(3) 0.0922(17) Uani 1 1 d . U . . . H3SA H 0.2236 0.1327 0.0123 0.111 Uiso 1 1 calc R U . . . H3SB H 0.1560 0.2286 0.0037 0.111 Uiso 1 1 calc R U . . . C4S C 0.1222(5) 0.1776(4) -0.0681(3) 0.0916(16) Uani 1 1 d . U . . . H4SA H 0.0976 0.1232 -0.0553 0.110 Uiso 1 1 calc R U . . . H4SB H 0.0433 0.2211 -0.0708 0.110 Uiso 1 1 calc R U . . . C5S C 0.2058(8) 0.1867(5) -0.1321(3) 0.114(2) Uani 1 1 d . U . . . H5SA H 0.2363 0.1325 -0.1436 0.137 Uiso 1 1 calc R U . . . H5SB H 0.1564 0.2243 -0.1671 0.137 Uiso 1 1 calc R U . . . O1S O 0.3110(5) 0.2182(3) -0.1273(2) 0.1264(16) Uani 1 1 d . U . . . C40 C 0.5146(3) 0.04776(17) 0.07319(14) 0.0306(6) Uani 1 1 d . . . . . H40 H 0.4405 0.0433 0.0571 0.037 Uiso 1 1 calc R U . . . 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 C1 0.0219(11) 0.0227(11) 0.0205(11) -0.0044(9) -0.0023(9) -0.0062(9) C2 0.0274(13) 0.0236(11) 0.0178(11) -0.0058(9) -0.0021(9) -0.0032(9) C3 0.0295(13) 0.0267(12) 0.0248(13) -0.0095(10) -0.0004(10) -0.0057(10) C4 0.0289(14) 0.0356(14) 0.0360(16) -0.0058(12) -0.0044(12) -0.0097(11) C5 0.052(2) 0.071(3) 0.099(4) -0.041(3) -0.023(2) -0.016(2) C6 0.0332(18) 0.064(2) 0.058(2) -0.0114(19) 0.0021(16) 0.0002(16) C7 0.0351(15) 0.0324(14) 0.0265(14) -0.0051(11) 0.0028(11) -0.0084(11) C8 0.0455(17) 0.0321(14) 0.0236(14) -0.0017(11) -0.0058(12) -0.0023(12) C9 0.0318(15) 0.0425(16) 0.0278(14) -0.0065(12) -0.0096(12) -0.0008(12) C10 0.0280(13) 0.0333(13) 0.0230(13) -0.0060(10) -0.0029(10) -0.0047(11) C11 0.0286(15) 0.0552(19) 0.0306(15) -0.0018(13) -0.0029(12) -0.0140(13) C12 0.057(2) 0.101(4) 0.061(3) -0.017(2) -0.001(2) -0.049(2) C13 0.0310(17) 0.087(3) 0.046(2) -0.009(2) 0.0057(15) -0.0040(18) C14 0.0377(15) 0.0245(12) 0.0231(13) -0.0085(10) -0.0015(11) -0.0012(11) C15 0.0343(14) 0.0270(12) 0.0222(12) -0.0123(10) -0.0017(11) 0.0031(10) C16 0.0273(13) 0.0223(11) 0.0202(12) -0.0061(9) -0.0056(10) 0.0000(9) C17 0.0322(14) 0.0341(14) 0.0296(14) -0.0125(11) -0.0060(11) -0.0039(11) C18 0.0437(18) 0.054(2) 0.0388(18) -0.0170(15) -0.0040(14) -0.0202(15) C19 0.064(3) 0.052(2) 0.066(3) -0.0093(19) -0.013(2) -0.0274(19) C20 0.037(2) 0.088(3) 0.084(3) -0.026(3) -0.001(2) -0.019(2) C21 0.0430(17) 0.0475(18) 0.0325(16) -0.0160(14) -0.0140(13) -0.0034(14) C22 0.056(2) 0.0453(17) 0.0211(14) -0.0086(12) -0.0104(13) 0.0013(15) C23 0.0466(18) 0.0353(15) 0.0203(13) -0.0017(11) -0.0025(12) -0.0057(13) C24 0.0312(14) 0.0243(11) 0.0213(12) -0.0055(9) -0.0015(10) -0.0022(10) C25 0.0397(16) 0.0329(14) 0.0261(14) -0.0064(11) 0.0007(12) -0.0135(12) C26 0.0387(18) 0.055(2) 0.062(2) -0.0122(18) -0.0105(17) -0.0093(16) C27 0.070(3) 0.0385(17) 0.052(2) -0.0076(16) -0.0062(19) -0.0249(17) C28 0.059(2) 0.0320(15) 0.0270(15) -0.0042(12) 0.0046(14) 0.0049(14) C29 0.075(3) 0.0357(16) 0.0283(16) -0.0105(13) 0.0034(16) 0.0049(16) C30 0.085(3) 0.056(2) 0.0314(18) -0.0022(16) -0.0035(18) 0.026(2) C31 0.092(4) 0.055(2) 0.067(3) -0.018(2) 0.029(3) -0.019(2) C32 0.0171(11) 0.0248(11) 0.0220(11) -0.0046(9) -0.0018(9) -0.0066(9) C33 0.0275(12) 0.0193(10) 0.0201(11) -0.0068(9) -0.0042(9) -0.0023(9) C34 0.0278(13) 0.0286(12) 0.0240(13) -0.0083(10) -0.0037(10) -0.0036(10) C35 0.0287(14) 0.0504(18) 0.0308(15) -0.0055(13) -0.0054(12) -0.0117(13) C36 0.049(2) 0.061(2) 0.049(2) -0.0101(17) -0.0093(17) -0.0272(18) C37 0.0300(17) 0.072(3) 0.061(2) -0.014(2) -0.0090(16) -0.0023(17) C38 0.0333(14) 0.0342(14) 0.0240(13) -0.0062(11) 0.0005(11) -0.0061(11) C39 0.0459(17) 0.0344(14) 0.0205(13) -0.0087(11) -0.0066(12) -0.0086(12) C41 0.0301(13) 0.0258(12) 0.0236(12) -0.0067(10) -0.0053(10) -0.0064(10) C42 0.0331(15) 0.0486(17) 0.0258(14) -0.0082(12) -0.0050(11) -0.0165(13) C43 0.0373(18) 0.066(2) 0.068(3) -0.033(2) 0.0090(17) -0.0138(17) C44 0.0438(19) 0.0479(19) 0.062(2) -0.0109(17) 0.0004(17) -0.0240(16) C45 0.0363(14) 0.0208(11) 0.0245(13) -0.0051(9) -0.0100(11) -0.0027(10) C46 0.0327(14) 0.0214(11) 0.0217(12) -0.0024(9) -0.0071(10) -0.0032(10) C47 0.0286(13) 0.0220(11) 0.0185(11) -0.0057(9) -0.0056(9) -0.0032(9) C48 0.0309(14) 0.0264(12) 0.0271(13) -0.0083(10) -0.0064(11) -0.0039(10) C49 0.0292(14) 0.0424(16) 0.0469(18) -0.0232(14) -0.0007(13) -0.0111(12) C50 0.0326(18) 0.069(3) 0.069(3) -0.020(2) -0.0080(17) -0.0078(17) C51 0.056(2) 0.068(2) 0.043(2) -0.0135(18) 0.0094(17) -0.0311(19) C52 0.0412(17) 0.0363(15) 0.0372(16) -0.0140(12) -0.0158(13) -0.0065(12) C53 0.0509(19) 0.0413(16) 0.0310(16) -0.0197(13) -0.0119(14) 0.0016(14) C54 0.0384(16) 0.0415(16) 0.0275(14) -0.0158(12) -0.0021(12) 0.0028(13) C55 0.0276(13) 0.0289(12) 0.0224(12) -0.0060(10) -0.0056(10) -0.0006(10) C56 0.0266(13) 0.0375(14) 0.0302(14) -0.0065(12) -0.0047(11) -0.0040(11) C57 0.0320(15) 0.0446(17) 0.0342(16) 0.0003(13) -0.0084(12) -0.0040(13) C58 0.0360(17) 0.057(2) 0.049(2) 0.0101(16) -0.0098(15) -0.0132(15) N1 0.0284(11) 0.0223(9) 0.0195(10) -0.0076(8) -0.0029(8) -0.0002(8) N2 0.0318(12) 0.0240(10) 0.0168(10) -0.0078(8) -0.0003(8) -0.0036(9) N3 0.0263(11) 0.0206(9) 0.0180(10) -0.0041(8) -0.0047(8) -0.0034(8) N4 0.0276(11) 0.0207(9) 0.0201(10) -0.0060(8) -0.0063(8) -0.0036(8) O1 0.0521(13) 0.0272(9) 0.0219(10) -0.0035(8) 0.0040(9) 0.0082(9) Ag2 0.03396(11) 0.02069(9) 0.02151(10) -0.00474(7) -0.00124(8) 0.00061(7) Ag1 0.03239(11) 0.02215(9) 0.02137(10) -0.00582(7) 0.00033(8) 0.00236(7) C59 0.074(3) 0.056(2) 0.048(2) 0.0023(18) -0.021(2) -0.027(2) O2 0.0468(15) 0.0543(15) 0.0754(19) -0.0334(14) 0.0145(13) -0.0138(12) O3 0.0538(15) 0.0389(12) 0.0575(16) 0.0016(11) -0.0169(12) -0.0062(11) O4 0.0396(13) 0.0496(14) 0.0622(17) -0.0129(12) 0.0000(12) -0.0191(11) F1 0.154(3) 0.116(3) 0.0505(16) -0.0381(17) 0.0061(18) -0.050(2) F2 0.100(2) 0.0777(18) 0.087(2) 0.0350(15) -0.0557(17) -0.0373(16) F3 0.103(2) 0.0784(18) 0.088(2) 0.0041(15) -0.0501(17) -0.0522(16) S1 0.0316(4) 0.0319(3) 0.0382(4) -0.0088(3) -0.0040(3) -0.0072(3) O2S 0.074(3) 0.159(5) 0.124(4) -0.089(4) -0.020(3) -0.002(3) C6S 0.070(4) 0.173(14) 0.116(14) -0.098(13) -0.034(6) 0.017(6) C7S 0.063(4) 0.072(5) 0.036(4) -0.011(4) -0.012(3) -0.011(3) C8S 0.072(4) 0.068(5) 0.071(5) -0.025(4) -0.030(3) 0.001(4) C9S 0.066(4) 0.121(8) 0.126(8) -0.077(7) -0.036(4) 0.012(4) O2S' 0.074(3) 0.159(5) 0.124(4) -0.089(4) -0.020(3) -0.002(3) C6S' 0.054(4) 0.085(5) 0.045(5) -0.027(4) 0.002(3) -0.019(3) C7S' 0.028(3) 0.063(5) 0.032(4) -0.016(3) 0.000(2) -0.011(3) C8S' 0.049(4) 0.101(6) 0.053(4) -0.027(4) -0.011(4) -0.002(4) C9S' 0.083(6) 0.131(7) 0.122(6) -0.076(6) -0.040(6) 0.033(6) C2S 0.099(4) 0.172(7) 0.094(4) 0.034(4) -0.037(3) -0.048(4) C3S 0.068(3) 0.122(5) 0.071(3) -0.014(3) -0.010(2) 0.000(3) C4S 0.074(3) 0.104(4) 0.103(4) -0.050(3) -0.010(3) -0.002(3) C5S 0.155(6) 0.114(5) 0.079(4) -0.019(3) -0.011(4) -0.042(5) O1S 0.140(4) 0.140(4) 0.085(3) -0.003(3) 0.018(3) -0.049(3) C40 0.0379(15) 0.0322(13) 0.0266(14) -0.0064(11) -0.0122(12) -0.0110(11) _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 C1 N1 1.332(3) . ? C1 N2 1.328(3) . ? C1 Ag1 2.066(2) . ? C2 C3 1.399(4) . ? C2 C10 1.399(4) . ? C2 N1 1.434(3) . ? C3 C4 1.511(4) . ? C3 C7 1.389(4) . ? C4 H4 0.9800 . ? C4 C5 1.527(5) . ? C4 C6 1.511(5) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7 0.9300 . ? C7 C8 1.376(4) . ? C8 H8 0.9300 . ? C8 C9 1.384(4) . ? C9 H9 0.9300 . ? C9 C10 1.395(4) . ? C10 C11 1.514(4) . ? C11 H11 0.9800 . ? C11 C12 1.528(5) . ? C11 C13 1.523(5) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.521(4) . ? C14 N1 1.484(3) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 N2 1.482(3) . ? C16 C17 1.403(4) . ? C16 C24 1.405(4) . ? C16 N2 1.428(3) . ? C17 C18 1.512(5) . ? C17 C21 1.399(4) . ? C18 H18 0.9800 . ? C18 C19 1.528(5) . ? C18 C20 1.541(5) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21 0.9300 . ? C21 C22 1.368(5) . ? C22 H22 0.9300 . ? C22 C23 1.384(5) . ? C23 H23 0.9300 . ? C23 C24 1.395(4) . ? C24 C25 1.517(4) . ? C25 H25 0.9800 . ? C25 C26 1.523(5) . ? C25 C27 1.519(4) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 C29 1.520(4) . ? C28 C30 1.503(5) . ? C28 C31 1.531(6) . ? C28 O1 1.438(4) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 N3 1.329(3) . ? C32 N4 1.329(3) . ? C32 Ag2 2.061(2) . ? C33 C34 1.394(4) . ? C33 C41 1.399(4) . ? C33 N3 1.434(3) . ? C34 C35 1.516(4) . ? C34 C38 1.396(4) . ? C35 H35 0.9800 . ? C35 C36 1.531(5) . ? C35 C37 1.526(5) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38 0.9300 . ? C38 C39 1.380(4) . ? C39 H39 0.9300 . ? C39 C40 1.375(4) . ? C41 C42 1.524(4) . ? C41 C40 1.397(4) . ? C42 H42 0.9800 . ? C42 C43 1.526(5) . ? C42 C44 1.529(4) . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 C46 1.529(4) . ? C45 N3 1.479(3) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 N4 1.479(3) . ? C47 C48 1.406(4) . ? C47 C55 1.395(4) . ? C47 N4 1.433(3) . ? C48 C49 1.521(4) . ? C48 C52 1.394(4) . ? C49 H49 0.9800 . ? C49 C50 1.528(5) . ? C49 C51 1.527(5) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52 0.9300 . ? C52 C53 1.370(5) . ? C53 H53 0.9300 . ? C53 C54 1.378(5) . ? C54 H54 0.9300 . ? C54 C55 1.398(4) . ? C55 C56 1.517(4) . ? C56 H56 0.9800 . ? C56 C57 1.536(4) . ? C56 C58 1.525(4) . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? O1 Ag2 2.0761(19) . ? O1 Ag1 2.0800(19) . ? Ag2 Ag1 3.6409(4) . ? C59 F1 1.331(5) . ? C59 F2 1.338(5) . ? C59 F3 1.327(5) . ? C59 S1 1.817(4) . ? O2 S1 1.430(3) . ? O3 S1 1.435(2) . ? O4 S1 1.440(2) . ? O2S C6S 1.461(13) . ? O2S C9S 1.499(12) . ? C6S C7S 1.470(13) . ? C7S C8S 1.649(12) . ? C8S C9S 1.525(11) . ? O2S' C6S' 1.427(12) . ? O2S' C9S' 1.463(11) . ? C6S' C7S' 1.489(9) . ? C7S' C8S' 1.485(8) . ? C8S' C9S' 1.531(9) . ? C2S H2SA 0.9700 . ? C2S H2SB 0.9700 . ? C2S C3S 1.478(8) . ? C2S O1S 1.340(8) . ? C3S H3SA 0.9700 . ? C3S H3SB 0.9700 . ? C3S C4S 1.465(7) . ? C4S H4SA 0.9700 . ? C4S H4SB 0.9700 . ? C4S C5S 1.457(8) . ? C5S H5SA 0.9700 . ? C5S H5SB 0.9700 . ? C5S O1S 1.372(8) . ? C40 H40 0.9300 . ? 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 N1 C1 Ag1 129.98(18) . . ? N2 C1 N1 108.5(2) . . ? N2 C1 Ag1 121.08(18) . . ? C3 C2 C10 122.3(2) . . ? C3 C2 N1 117.6(2) . . ? C10 C2 N1 120.1(2) . . ? C2 C3 C4 122.4(2) . . ? C7 C3 C2 118.0(3) . . ? C7 C3 C4 119.6(3) . . ? C3 C4 H4 107.8 . . ? C3 C4 C5 109.8(3) . . ? C3 C4 C6 112.2(3) . . ? C5 C4 H4 107.8 . . ? C6 C4 H4 107.8 . . ? C6 C4 C5 111.3(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C3 C7 H7 119.4 . . ? C8 C7 C3 121.1(3) . . ? C8 C7 H7 119.4 . . ? C7 C8 H8 120.0 . . ? C7 C8 C9 119.9(3) . . ? C9 C8 H8 120.0 . . ? C8 C9 H9 119.2 . . ? C8 C9 C10 121.5(3) . . ? C10 C9 H9 119.2 . . ? C2 C10 C11 123.2(2) . . ? C9 C10 C2 117.2(3) . . ? C9 C10 C11 119.6(3) . . ? C10 C11 H11 107.9 . . ? C10 C11 C12 110.8(3) . . ? C10 C11 C13 111.0(3) . . ? C12 C11 H11 107.9 . . ? C13 C11 H11 107.9 . . ? C13 C11 C12 111.1(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? H14A C14 H14B 109.3 . . ? C15 C14 H14A 111.4 . . ? C15 C14 H14B 111.4 . . ? N1 C14 H14A 111.4 . . ? N1 C14 H14B 111.4 . . ? N1 C14 C15 101.8(2) . . ? C14 C15 H15A 111.5 . . ? C14 C15 H15B 111.5 . . ? H15A C15 H15B 109.3 . . ? N2 C15 C14 101.6(2) . . ? N2 C15 H15A 111.5 . . ? N2 C15 H15B 111.5 . . ? C17 C16 C24 122.4(2) . . ? C17 C16 N2 119.7(2) . . ? C24 C16 N2 117.9(2) . . ? C16 C17 C18 122.9(3) . . ? C21 C17 C16 117.0(3) . . ? C21 C17 C18 120.0(3) . . ? C17 C18 H18 107.7 . . ? C17 C18 C19 111.8(3) . . ? C17 C18 C20 111.6(3) . . ? C19 C18 H18 107.7 . . ? C19 C18 C20 110.0(3) . . ? C20 C18 H18 107.7 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C17 C21 H21 119.2 . . ? C22 C21 C17 121.6(3) . . ? C22 C21 H21 119.2 . . ? C21 C22 H22 119.7 . . ? C21 C22 C23 120.6(3) . . ? C23 C22 H22 119.7 . . ? C22 C23 H23 119.7 . . ? C22 C23 C24 120.7(3) . . ? C24 C23 H23 119.7 . . ? C16 C24 C25 122.0(2) . . ? C23 C24 C16 117.7(3) . . ? C23 C24 C25 120.2(3) . . ? C24 C25 H25 107.7 . . ? C24 C25 C26 109.9(2) . . ? C24 C25 C27 112.8(3) . . ? C26 C25 H25 107.7 . . ? C27 C25 H25 107.7 . . ? C27 C25 C26 110.9(3) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 C31 110.1(3) . . ? C30 C28 C29 110.5(3) . . ? C30 C28 C31 110.0(3) . . ? O1 C28 C29 109.0(3) . . ? O1 C28 C30 110.0(3) . . ? O1 C28 C31 107.2(3) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C31 H31A 109.5 . . ? C28 C31 H31B 109.5 . . ? C28 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N3 C32 Ag2 121.98(18) . . ? N4 C32 N3 108.3(2) . . ? N4 C32 Ag2 129.21(18) . . ? C34 C33 C41 122.5(2) . . ? C34 C33 N3 119.1(2) . . ? C41 C33 N3 118.4(2) . . ? C33 C34 C35 123.0(2) . . ? C33 C34 C38 117.5(3) . . ? C38 C34 C35 119.5(3) . . ? C34 C35 H35 107.8 . . ? C34 C35 C36 110.6(3) . . ? C34 C35 C37 112.1(3) . . ? C36 C35 H35 107.8 . . ? C37 C35 H35 107.8 . . ? C37 C35 C36 110.6(3) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C38 H38 119.5 . . ? C39 C38 C34 121.0(3) . . ? C39 C38 H38 119.5 . . ? C38 C39 H39 119.8 . . ? C40 C39 C38 120.3(3) . . ? C40 C39 H39 119.8 . . ? C33 C41 C42 122.2(2) . . ? C40 C41 C33 117.5(3) . . ? C40 C41 C42 120.3(2) . . ? C41 C42 H42 107.7 . . ? C41 C42 C43 111.3(3) . . ? C41 C42 C44 111.6(3) . . ? C43 C42 H42 107.7 . . ? C43 C42 C44 110.8(3) . . ? C44 C42 H42 107.7 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? H45A C45 H45B 109.3 . . ? C46 C45 H45A 111.4 . . ? C46 C45 H45B 111.4 . . ? N3 C45 H45A 111.4 . . ? N3 C45 H45B 111.4 . . ? N3 C45 C46 101.61(19) . . ? C45 C46 H46A 111.3 . . ? C45 C46 H46B 111.3 . . ? H46A C46 H46B 109.2 . . ? N4 C46 C45 102.36(19) . . ? N4 C46 H46A 111.3 . . ? N4 C46 H46B 111.3 . . ? C48 C47 N4 117.7(2) . . ? C55 C47 C48 122.4(2) . . ? C55 C47 N4 119.9(2) . . ? C47 C48 C49 121.1(2) . . ? C52 C48 C47 117.7(3) . . ? C52 C48 C49 121.1(3) . . ? C48 C49 H49 107.8 . . ? C48 C49 C50 112.7(3) . . ? C48 C49 C51 109.9(3) . . ? C50 C49 H49 107.8 . . ? C51 C49 H49 107.8 . . ? C51 C49 C50 110.8(3) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C48 C52 H52 119.5 . . ? C53 C52 C48 121.0(3) . . ? C53 C52 H52 119.5 . . ? C52 C53 H53 119.8 . . ? C52 C53 C54 120.3(3) . . ? C54 C53 H53 119.8 . . ? C53 C54 H54 119.2 . . ? C53 C54 C55 121.6(3) . . ? C55 C54 H54 119.2 . . ? C47 C55 C54 117.0(3) . . ? C47 C55 C56 122.6(2) . . ? C54 C55 C56 120.3(3) . . ? C55 C56 H56 107.9 . . ? C55 C56 C57 110.3(2) . . ? C55 C56 C58 112.3(2) . . ? C57 C56 H56 107.9 . . ? C58 C56 H56 107.9 . . ? C58 C56 C57 110.3(2) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C1 N1 C2 127.0(2) . . ? C1 N1 C14 112.4(2) . . ? C2 N1 C14 120.6(2) . . ? C1 N2 C15 112.9(2) . . ? C1 N2 C16 125.4(2) . . ? C16 N2 C15 121.4(2) . . ? C32 N3 C33 123.8(2) . . ? C32 N3 C45 113.7(2) . . ? C33 N3 C45 121.99(19) . . ? C32 N4 C46 113.2(2) . . ? C32 N4 C47 126.2(2) . . ? C47 N4 C46 120.61(19) . . ? C28 O1 Ag2 117.23(16) . . ? C28 O1 Ag1 118.88(16) . . ? Ag2 O1 Ag1 122.34(10) . . ? C32 Ag2 O1 170.75(9) . . ? C32 Ag2 Ag1 152.99(7) . . ? O1 Ag2 Ag1 28.86(5) . . ? C1 Ag1 O1 173.66(9) . . ? C1 Ag1 Ag2 156.29(7) . . ? O1 Ag1 Ag2 28.80(5) . . ? F1 C59 F2 106.9(4) . . ? F1 C59 S1 111.4(3) . . ? F2 C59 S1 111.3(3) . . ? F3 C59 F1 107.7(4) . . ? F3 C59 F2 107.5(3) . . ? F3 C59 S1 111.8(3) . . ? O2 S1 C59 103.5(2) . . ? O2 S1 O3 115.32(17) . . ? O2 S1 O4 114.92(15) . . ? O3 S1 C59 101.87(17) . . ? O3 S1 O4 115.56(15) . . ? O4 S1 C59 102.87(18) . . ? C6S O2S C9S 102.5(10) . . ? O2S C6S C7S 117.6(12) . . ? C6S C7S C8S 101.1(9) . . ? C9S C8S C7S 104.3(7) . . ? O2S C9S C8S 111.6(8) . . ? C6S' O2S' C9S' 102.9(11) . . ? O2S' C6S' C7S' 109.0(10) . . ? C8S' C7S' C6S' 104.0(9) . . ? C7S' C8S' C9S' 105.8(8) . . ? O2S' C9S' C8S' 104.7(9) . . ? H2SA C2S H2SB 108.1 . . ? C3S C2S H2SA 109.5 . . ? C3S C2S H2SB 109.5 . . ? O1S C2S H2SA 109.5 . . ? O1S C2S H2SB 109.5 . . ? O1S C2S C3S 110.7(6) . . ? C2S C3S H3SA 111.0 . . ? C2S C3S H3SB 111.0 . . ? H3SA C3S H3SB 109.0 . . ? C4S C3S C2S 103.9(5) . . ? C4S C3S H3SA 111.0 . . ? C4S C3S H3SB 111.0 . . ? C3S C4S H4SA 110.7 . . ? C3S C4S H4SB 110.7 . . ? H4SA C4S H4SB 108.8 . . ? C5S C4S C3S 105.0(5) . . ? C5S C4S H4SA 110.7 . . ? C5S C4S H4SB 110.7 . . ? C4S C5S H5SA 109.8 . . ? C4S C5S H5SB 109.8 . . ? H5SA C5S H5SB 108.2 . . ? O1S C5S C4S 109.5(6) . . ? O1S C5S H5SA 109.8 . . ? O1S C5S H5SB 109.8 . . ? C2S O1S C5S 108.5(5) . . ? C39 C40 C41 121.1(3) . . ? C39 C40 H40 119.5 . . ? C41 C40 H40 119.5 . . ? 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 C2 C3 C4 C5 104.0(3) . . . . ? C2 C3 C4 C6 -131.6(3) . . . . ? C2 C3 C7 C8 -1.2(4) . . . . ? C2 C10 C11 C12 120.9(3) . . . . ? C2 C10 C11 C13 -115.1(3) . . . . ? C3 C2 C10 C9 -0.9(4) . . . . ? C3 C2 C10 C11 179.5(3) . . . . ? C3 C2 N1 C1 -101.3(3) . . . . ? C3 C2 N1 C14 77.0(3) . . . . ? C3 C7 C8 C9 0.3(4) . . . . ? C4 C3 C7 C8 177.2(3) . . . . ? C7 C3 C4 C5 -74.3(4) . . . . ? C7 C3 C4 C6 50.1(4) . . . . ? C7 C8 C9 C10 0.3(5) . . . . ? C8 C9 C10 C2 -0.1(4) . . . . ? C8 C9 C10 C11 179.6(3) . . . . ? C9 C10 C11 C12 -58.8(4) . . . . ? C9 C10 C11 C13 65.2(4) . . . . ? C10 C2 C3 C4 -176.8(3) . . . . ? C10 C2 C3 C7 1.5(4) . . . . ? C10 C2 N1 C1 81.2(3) . . . . ? C10 C2 N1 C14 -100.5(3) . . . . ? C14 C15 N2 C1 13.5(3) . . . . ? C14 C15 N2 C16 -172.1(2) . . . . ? C15 C14 N1 C1 14.7(3) . . . . ? C15 C14 N1 C2 -163.8(2) . . . . ? C16 C17 C18 C19 -108.9(3) . . . . ? C16 C17 C18 C20 127.4(3) . . . . ? C16 C17 C21 C22 -1.2(4) . . . . ? C16 C24 C25 C26 100.8(3) . . . . ? C16 C24 C25 C27 -134.8(3) . . . . ? C17 C16 C24 C23 -1.0(4) . . . . ? C17 C16 C24 C25 -179.0(2) . . . . ? C17 C16 N2 C1 79.0(3) . . . . ? C17 C16 N2 C15 -94.7(3) . . . . ? C17 C21 C22 C23 0.2(5) . . . . ? C18 C17 C21 C22 179.0(3) . . . . ? C21 C17 C18 C19 70.8(4) . . . . ? C21 C17 C18 C20 -52.9(4) . . . . ? C21 C22 C23 C24 0.5(5) . . . . ? C22 C23 C24 C16 -0.1(4) . . . . ? C22 C23 C24 C25 178.0(3) . . . . ? C23 C24 C25 C26 -77.2(3) . . . . ? C23 C24 C25 C27 47.2(4) . . . . ? C24 C16 C17 C18 -178.6(3) . . . . ? C24 C16 C17 C21 1.7(4) . . . . ? C24 C16 N2 C1 -102.3(3) . . . . ? C24 C16 N2 C15 84.0(3) . . . . ? C29 C28 O1 Ag2 39.6(4) . . . . ? C29 C28 O1 Ag1 -154.2(2) . . . . ? C30 C28 O1 Ag2 160.9(3) . . . . ? C30 C28 O1 Ag1 -32.9(4) . . . . ? C31 C28 O1 Ag2 -79.5(3) . . . . ? C31 C28 O1 Ag1 86.7(3) . . . . ? C33 C34 C35 C36 -115.6(3) . . . . ? C33 C34 C35 C37 120.4(3) . . . . ? C33 C34 C38 C39 0.2(4) . . . . ? C33 C41 C42 C43 104.7(3) . . . . ? C33 C41 C42 C44 -130.9(3) . . . . ? C33 C41 C40 C39 0.6(4) . . . . ? C34 C33 C41 C42 178.8(2) . . . . ? C34 C33 C41 C40 -1.3(4) . . . . ? C34 C33 N3 C32 83.9(3) . . . . ? C34 C33 N3 C45 -86.9(3) . . . . ? C34 C38 C39 C40 -0.8(4) . . . . ? C35 C34 C38 C39 -179.2(3) . . . . ? C38 C34 C35 C36 63.8(4) . . . . ? C38 C34 C35 C37 -60.2(4) . . . . ? C38 C39 C40 C41 0.4(4) . . . . ? C41 C33 C34 C35 -179.7(3) . . . . ? C41 C33 C34 C38 0.9(4) . . . . ? C41 C33 N3 C32 -96.4(3) . . . . ? C41 C33 N3 C45 92.9(3) . . . . ? C42 C41 C40 C39 -179.5(3) . . . . ? C45 C46 N4 C32 8.4(3) . . . . ? C45 C46 N4 C47 -174.2(2) . . . . ? C46 C45 N3 C32 7.9(3) . . . . ? C46 C45 N3 C33 179.5(2) . . . . ? C47 C48 C49 C50 -144.7(3) . . . . ? C47 C48 C49 C51 91.2(3) . . . . ? C47 C48 C52 C53 0.6(4) . . . . ? C47 C55 C56 C57 -105.9(3) . . . . ? C47 C55 C56 C58 130.6(3) . . . . ? C48 C47 C55 C54 -1.8(4) . . . . ? C48 C47 C55 C56 176.3(2) . . . . ? C48 C47 N4 C32 -98.5(3) . . . . ? C48 C47 N4 C46 84.4(3) . . . . ? C48 C52 C53 C54 -1.6(5) . . . . ? C49 C48 C52 C53 178.5(3) . . . . ? C52 C48 C49 C50 37.4(4) . . . . ? C52 C48 C49 C51 -86.7(3) . . . . ? C52 C53 C54 C55 1.0(5) . . . . ? C53 C54 C55 C47 0.7(4) . . . . ? C53 C54 C55 C56 -177.4(3) . . . . ? C54 C55 C56 C57 72.1(3) . . . . ? C54 C55 C56 C58 -51.4(4) . . . . ? C55 C47 C48 C49 -176.8(3) . . . . ? C55 C47 C48 C52 1.2(4) . . . . ? C55 C47 N4 C32 84.8(3) . . . . ? C55 C47 N4 C46 -92.3(3) . . . . ? N1 C1 N2 C15 -4.8(3) . . . . ? N1 C1 N2 C16 -179.0(2) . . . . ? N1 C2 C3 C4 5.7(4) . . . . ? N1 C2 C3 C7 -176.0(2) . . . . ? N1 C2 C10 C9 176.6(2) . . . . ? N1 C2 C10 C11 -3.1(4) . . . . ? N1 C14 C15 N2 -15.5(3) . . . . ? N2 C1 N1 C2 171.6(2) . . . . ? N2 C1 N1 C14 -6.8(3) . . . . ? N2 C16 C17 C18 0.1(4) . . . . ? N2 C16 C17 C21 -179.7(2) . . . . ? N2 C16 C24 C23 -179.7(2) . . . . ? N2 C16 C24 C25 2.3(4) . . . . ? N3 C32 N4 C46 -3.8(3) . . . . ? N3 C32 N4 C47 179.0(2) . . . . ? N3 C33 C34 C35 0.0(4) . . . . ? N3 C33 C34 C38 -179.4(2) . . . . ? N3 C33 C41 C42 -0.9(4) . . . . ? N3 C33 C41 C40 179.0(2) . . . . ? N3 C45 C46 N4 -8.9(3) . . . . ? N4 C32 N3 C33 -174.4(2) . . . . ? N4 C32 N3 C45 -2.9(3) . . . . ? N4 C47 C48 C49 6.6(4) . . . . ? N4 C47 C48 C52 -175.4(2) . . . . ? N4 C47 C55 C54 174.7(2) . . . . ? N4 C47 C55 C56 -7.1(4) . . . . ? Ag2 C32 N3 C33 13.1(3) . . . . ? Ag2 C32 N3 C45 -175.42(17) . . . . ? Ag2 C32 N4 C46 167.95(19) . . . . ? Ag2 C32 N4 C47 -9.3(4) . . . . ? Ag1 C1 N1 C2 -16.1(4) . . . . ? Ag1 C1 N1 C14 165.5(2) . . . . ? Ag1 C1 N2 C15 -177.85(18) . . . . ? Ag1 C1 N2 C16 7.9(4) . . . . ? F1 C59 S1 O2 -172.7(3) . . . . ? F1 C59 S1 O3 67.3(3) . . . . ? F1 C59 S1 O4 -52.7(3) . . . . ? F2 C59 S1 O2 -53.4(3) . . . . ? F2 C59 S1 O3 -173.5(3) . . . . ? F2 C59 S1 O4 66.5(3) . . . . ? F3 C59 S1 O2 66.7(4) . . . . ? F3 C59 S1 O3 -53.3(4) . . . . ? F3 C59 S1 O4 -173.3(3) . . . . ? O2S C6S C7S C8S -11(2) . . . . ? C6S O2S C9S C8S -16.3(17) . . . . ? C6S C7S C8S C9S -0.2(15) . . . . ? C7S C8S C9S O2S 10.5(13) . . . . ? C9S O2S C6S C7S 17(2) . . . . ? O2S' C6S' C7S' C8S' 21.3(17) . . . . ? C6S' O2S' C9S' C8S' 35.5(17) . . . . ? C6S' C7S' C8S' C9S' 1.6(14) . . . . ? C7S' C8S' C9S' O2S' -22.9(15) . . . . ? C9S' O2S' C6S' C7S' -36.0(19) . . . . ? C2S C3S C4S C5S 6.7(7) . . . . ? C3S C2S O1S C5S -11.7(9) . . . . ? C3S C4S C5S O1S -14.1(8) . . . . ? C4S C5S O1S C2S 16.2(9) . . . . ? O1S C2S C3S C4S 2.7(9) . . . . ? C40 C41 C42 C43 -75.2(3) . . . . ? C40 C41 C42 C44 49.2(4) . . . . ? _shelx_estimated_absorpt_T_max 0.895 _shelx_estimated_absorpt_T_min 0.665 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelxl_version_number 2012-9 _database_code_depnum_ccdc_archive 'CCDC 932198' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_bkt20120710 #TrackingRef '19139_web_deposit_cif_file_1_JosephSadighi_1364925583.BKT20120710.cif' _audit_creation_date 2012-07-13 _audit_creation_method ; Olex2 1.2-alpha (compiled May 9 2012 12:37:22, GUI svn.r4230) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C54 H77 Ag2 N4, C F3 O3 S, 2(C4 H8 O1)' _chemical_formula_sum 'C63 H93 Ag2 F3 N4 O5 S' _chemical_formula_weight 1291.21 _chemical_melting_point ? 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' Ag Ag -0.8971 1.1015 '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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.8245(14) _cell_length_b 23.508(2) _cell_length_c 19.9054(19) _cell_angle_alpha 90.00 _cell_angle_beta 110.1180(10) _cell_angle_gamma 90.00 _cell_volume 6513.8(11) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9935 _cell_measurement_temperature 173.2 _cell_measurement_theta_max 26.52 _cell_measurement_theta_min 2.27 _exptl_absorpt_coefficient_mu 0.690 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7879 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0730 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.7879. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.317 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 2704 _exptl_crystal_size_max 0.453 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.193 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0593 _diffrn_reflns_av_unetI/netI 0.0595 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 70399 _diffrn_reflns_theta_full 29.61 _diffrn_reflns_theta_max 29.61 _diffrn_reflns_theta_min 1.39 _diffrn_ambient_temperature 173.2 _diffrn_detector_area_resol_mean 512 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 diffractometer with APEX2 detector' _diffrn_measurement_method '\f and \w scans with a narrow frame width' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_number 0 _reflns_number_gt 12276 _reflns_number_total 18272 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)' _computing_data_collection 'APEX2 v2011.2-4 (Bruker, 2011)' _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _refine_diff_density_max 1.296 _refine_diff_density_min -0.567 _refine_diff_density_rms 0.095 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 704 _refine_ls_number_reflns 18272 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0854 _refine_ls_R_factor_gt 0.0502 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.043 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+1.9654P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1214 _refine_ls_wR_factor_ref 0.1406 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap 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 0.606988(17) 0.768285(11) 0.467195(12) 0.03461(7) Uani 1 1 d . . . H1 H 0.617(2) 0.7628(14) 0.3852(18) 0.042(9) Uiso 1 1 d . . . Ag2 Ag 0.713003(17) 0.801330(10) 0.380814(12) 0.03349(7) Uani 1 1 d . . . C1 C 0.5694(2) 0.75956(11) 0.55962(15) 0.0266(6) Uani 1 1 d . . . C2 C 0.5672(2) 0.75283(14) 0.67654(16) 0.0317(6) Uani 1 1 d . . . H2A H 0.5548 0.7856 0.7017 0.038 Uiso 1 1 calc R . . H2B H 0.6029 0.7247 0.7112 0.038 Uiso 1 1 calc R . . C3 C 0.4736(2) 0.72784(13) 0.62490(15) 0.0290(6) Uani 1 1 d . . . H3A H 0.4671 0.6879 0.6347 0.035 Uiso 1 1 calc R . . H3B H 0.4180 0.7485 0.6271 0.035 Uiso 1 1 calc R . . C4 C 0.4143(2) 0.72111(13) 0.48745(15) 0.0278(6) Uani 1 1 d . . . C5 C 0.3514(2) 0.76344(13) 0.44836(16) 0.0323(6) Uani 1 1 d . . . C6 C 0.2890(2) 0.74871(15) 0.38068(18) 0.0398(7) Uani 1 1 d . . . H6 H 0.2478 0.7761 0.3526 0.048 Uiso 1 1 calc R . . C7 C 0.2872(3) 0.69453(16) 0.35463(18) 0.0436(8) Uani 1 1 d . . . H7 H 0.2445 0.6857 0.3093 0.052 Uiso 1 1 calc R . . C8 C 0.3473(3) 0.65340(15) 0.39430(17) 0.0408(8) Uani 1 1 d . . . H8 H 0.3443 0.6168 0.3758 0.049 Uiso 1 1 calc R . . C9 C 0.4131(2) 0.66532(13) 0.46204(16) 0.0320(6) Uani 1 1 d . . . C10 C 0.4815(3) 0.62022(14) 0.50469(18) 0.0412(8) Uani 1 1 d . . . H10 H 0.5164 0.6357 0.5523 0.049 Uiso 1 1 calc R . . C11 C 0.5544(3) 0.60495(19) 0.4692(2) 0.0618(11) Uani 1 1 d . . . H11A H 0.5220 0.5872 0.4238 0.093 Uiso 1 1 calc R . . H11B H 0.6011 0.5791 0.4993 0.093 Uiso 1 1 calc R . . H11C H 0.5860 0.6389 0.4621 0.093 Uiso 1 1 calc R . . C12 C 0.4272(3) 0.56676(16) 0.5139(2) 0.0585(11) Uani 1 1 d . . . H12A H 0.3792 0.5772 0.5340 0.088 Uiso 1 1 calc R . . H12B H 0.4715 0.5405 0.5454 0.088 Uiso 1 1 calc R . . H12C H 0.3968 0.5491 0.4682 0.088 Uiso 1 1 calc R . . C13 C 0.3500(3) 0.82310(14) 0.47673(18) 0.0420(8) Uani 1 1 d . . . H13 H 0.3933 0.8239 0.5267 0.050 Uiso 1 1 calc R . . C14 C 0.3868(3) 0.86643(16) 0.4348(2) 0.0566(10) Uani 1 1 d . . . H14A H 0.4489 0.8548 0.4347 0.085 Uiso 1 1 calc R . . H14B H 0.3919 0.9031 0.4570 0.085 Uiso 1 1 calc R . . H14C H 0.3428 0.8685 0.3865 0.085 Uiso 1 1 calc R . . C15 C 0.2498(3) 0.83952(17) 0.4752(2) 0.0565(10) Uani 1 1 d . . . H15A H 0.2252 0.8102 0.4977 0.085 Uiso 1 1 calc R . . H15B H 0.2081 0.8440 0.4265 0.085 Uiso 1 1 calc R . . H15C H 0.2532 0.8747 0.5005 0.085 Uiso 1 1 calc R . . C16 C 0.7063(2) 0.80288(14) 0.65431(16) 0.0316(6) Uani 1 1 d . . . C17 C 0.7950(2) 0.77480(16) 0.67705(18) 0.0404(8) Uani 1 1 d . . . C18 C 0.8769(3) 0.80905(19) 0.7048(2) 0.0527(10) Uani 1 1 d . . . H18 H 0.9372 0.7920 0.7203 0.063 Uiso 1 1 calc R . . C19 C 0.8706(3) 0.86663(19) 0.7096(2) 0.0535(10) Uani 1 1 d . . . H19 H 0.9262 0.8882 0.7285 0.064 Uiso 1 1 calc R . . C20 C 0.7825(3) 0.89292(17) 0.6865(2) 0.0491(9) Uani 1 1 d . . . H20 H 0.7791 0.9323 0.6897 0.059 Uiso 1 1 calc R . . C21 C 0.6979(2) 0.86150(15) 0.65852(17) 0.0372(7) Uani 1 1 d . . . C22 C 0.6012(2) 0.89176(15) 0.6371(2) 0.0454(8) Uani 1 1 d . . . H22 H 0.5510 0.8637 0.6145 0.055 Uiso 1 1 calc R . . C23 C 0.5835(3) 0.91487(19) 0.7038(3) 0.0655(12) Uani 1 1 d . . . H23A H 0.5889 0.8844 0.7370 0.098 Uiso 1 1 calc R . . H23B H 0.5203 0.9311 0.6900 0.098 Uiso 1 1 calc R . . H23C H 0.6304 0.9436 0.7259 0.098 Uiso 1 1 calc R . . C24 C 0.5931(3) 0.93912(19) 0.5833(3) 0.0669(12) Uani 1 1 d . . . H24A H 0.6399 0.9680 0.6048 0.100 Uiso 1 1 calc R . . H24B H 0.5299 0.9554 0.5689 0.100 Uiso 1 1 calc R . . H24C H 0.6044 0.9239 0.5422 0.100 Uiso 1 1 calc R . . C25 C 0.8032(3) 0.71091(17) 0.6699(2) 0.0505(9) Uani 1 1 d . . . H25 H 0.7416 0.6941 0.6672 0.061 Uiso 1 1 calc R . . C26 C 0.8809(3) 0.6844(2) 0.7343(3) 0.0652(12) Uani 1 1 d . . . H26A H 0.9431 0.6951 0.7338 0.098 Uiso 1 1 calc R . . H26B H 0.8749 0.6437 0.7318 0.098 Uiso 1 1 calc R . . H26C H 0.8733 0.6977 0.7776 0.098 Uiso 1 1 calc R . . C27 C 0.8201(3) 0.69638(19) 0.6008(2) 0.0648(12) Uani 1 1 d . . . H27A H 0.7693 0.7122 0.5610 0.097 Uiso 1 1 calc R . . H27B H 0.8210 0.6558 0.5956 0.097 Uiso 1 1 calc R . . H27C H 0.8805 0.7119 0.6020 0.097 Uiso 1 1 calc R . . C28 C 0.8192(2) 0.84694(12) 0.35553(15) 0.0281(6) Uani 1 1 d . . . C29 C 0.9198(2) 0.92063(14) 0.34457(17) 0.0367(7) Uani 1 1 d . . . H29A H 0.9818 0.9327 0.3776 0.044 Uiso 1 1 calc R . . H29B H 0.8884 0.9526 0.3150 0.044 Uiso 1 1 calc R . . C30 C 0.9297(2) 0.87041(14) 0.29923(18) 0.0372(7) Uani 1 1 d . . . H30A H 0.9189 0.8818 0.2502 0.045 Uiso 1 1 calc R . . H30B H 0.9925 0.8528 0.3190 0.045 Uiso 1 1 calc R . . C31 C 0.8356(2) 0.92815(12) 0.43616(16) 0.0301(6) Uani 1 1 d . . . C32 C 0.9025(2) 0.92791(13) 0.50619(17) 0.0341(7) Uani 1 1 d . . . C33 C 0.8818(3) 0.96173(15) 0.55640(18) 0.0423(8) Uani 1 1 d . . . H33 H 0.9248 0.9628 0.6032 0.051 Uiso 1 1 calc R . . C34 C 0.7995(3) 0.99357(16) 0.5384(2) 0.0500(9) Uani 1 1 d . . . H34 H 0.7873 1.0161 0.5727 0.060 Uiso 1 1 calc R . . C35 C 0.7348(3) 0.99216(16) 0.4697(2) 0.0468(9) Uani 1 1 d . . . H35 H 0.6788 1.0136 0.4585 0.056 Uiso 1 1 calc R . . C36 C 0.7507(2) 0.95958(13) 0.41637(18) 0.0377(7) Uani 1 1 d . . . C37 C 0.6799(3) 0.96050(15) 0.3408(2) 0.0458(8) Uani 1 1 d . . . H37 H 0.7037 0.9349 0.3118 0.055 Uiso 1 1 calc R . . C38 C 0.6722(3) 1.02073(18) 0.3088(2) 0.0639(12) Uani 1 1 d . . . H38A H 0.6525 1.0469 0.3381 0.096 Uiso 1 1 calc R . . H38B H 0.6258 1.0207 0.2613 0.096 Uiso 1 1 calc R . . H38C H 0.7336 1.0321 0.3072 0.096 Uiso 1 1 calc R . . C39 C 0.5801(3) 0.93910(17) 0.3377(3) 0.0628(12) Uani 1 1 d . . . H39A H 0.5363 0.9409 0.2893 0.094 Uiso 1 1 calc R . . H39B H 0.5567 0.9626 0.3676 0.094 Uiso 1 1 calc R . . H39C H 0.5852 0.9005 0.3543 0.094 Uiso 1 1 calc R . . C40 C 0.9905(2) 0.89002(14) 0.52582(18) 0.0396(7) Uani 1 1 d . . . H40 H 1.0049 0.8835 0.4820 0.048 Uiso 1 1 calc R . . C41 C 1.0797(3) 0.91689(19) 0.5802(2) 0.0635(12) Uani 1 1 d . . . H41A H 1.0918 0.9531 0.5627 0.095 Uiso 1 1 calc R . . H41B H 1.1340 0.8924 0.5873 0.095 Uiso 1 1 calc R . . H41C H 1.0694 0.9220 0.6249 0.095 Uiso 1 1 calc R . . C42 C 0.9682(4) 0.83232(17) 0.5511(3) 0.0681(12) Uani 1 1 d . . . H42A H 0.9565 0.8368 0.5953 0.102 Uiso 1 1 calc R . . H42B H 1.0218 0.8073 0.5583 0.102 Uiso 1 1 calc R . . H42C H 0.9122 0.8165 0.5157 0.102 Uiso 1 1 calc R . . C43 C 0.8349(2) 0.77876(14) 0.26632(17) 0.0329(7) Uani 1 1 d . . . C44 C 0.7672(2) 0.77847(15) 0.19705(17) 0.0362(7) Uani 1 1 d . . . C45 C 0.7516(3) 0.72705(16) 0.16041(19) 0.0439(8) Uani 1 1 d . . . H45 H 0.7059 0.7253 0.1147 0.053 Uiso 1 1 calc R . . C46 C 0.8018(3) 0.67886(17) 0.1898(2) 0.0504(9) Uani 1 1 d . . . H46 H 0.7912 0.6452 0.1636 0.060 Uiso 1 1 calc R . . C47 C 0.8683(3) 0.68043(15) 0.2586(2) 0.0477(9) Uani 1 1 d . . . H47 H 0.9016 0.6475 0.2784 0.057 Uiso 1 1 calc R . . C48 C 0.8863(2) 0.73029(14) 0.29881(18) 0.0367(7) Uani 1 1 d . . . C49 C 0.9585(3) 0.73115(16) 0.3742(2) 0.0463(8) Uani 1 1 d . . . H49 H 0.9617 0.7701 0.3923 0.056 Uiso 1 1 calc R . . C50 C 1.0578(3) 0.7153(2) 0.3742(3) 0.0698(13) Uani 1 1 d . . . H50A H 1.0556 0.6784 0.3531 0.105 Uiso 1 1 calc R . . H50B H 1.1021 0.7147 0.4225 0.105 Uiso 1 1 calc R . . H50C H 1.0786 0.7429 0.3470 0.105 Uiso 1 1 calc R . . C51 C 0.9264(3) 0.6923(2) 0.4237(2) 0.0639(11) Uani 1 1 d . . . H51A H 0.8650 0.7046 0.4243 0.096 Uiso 1 1 calc R . . H51B H 0.9727 0.6940 0.4712 0.096 Uiso 1 1 calc R . . H51C H 0.9215 0.6538 0.4064 0.096 Uiso 1 1 calc R . . C52 C 0.7104(3) 0.83086(17) 0.1632(2) 0.0466(8) Uani 1 1 d . . . H52 H 0.7414 0.8635 0.1928 0.056 Uiso 1 1 calc R . . C53 C 0.6091(3) 0.8267(3) 0.1654(4) 0.0926(18) Uani 1 1 d . . . H53A H 0.5771 0.7944 0.1380 0.139 Uiso 1 1 calc R . . H53B H 0.5742 0.8607 0.1457 0.139 Uiso 1 1 calc R . . H53C H 0.6121 0.8224 0.2141 0.139 Uiso 1 1 calc R . . C54 C 0.7095(4) 0.8425(3) 0.0882(3) 0.0888(17) Uani 1 1 d . . . H54A H 0.7742 0.8433 0.0883 0.133 Uiso 1 1 calc R . . H54B H 0.6792 0.8785 0.0721 0.133 Uiso 1 1 calc R . . H54C H 0.6744 0.8129 0.0567 0.133 Uiso 1 1 calc R . . N1 N 0.61956(17) 0.76941(10) 0.62822(13) 0.0279(5) Uani 1 1 d . . . N2 N 0.48664(16) 0.73591(10) 0.55500(12) 0.0246(5) Uani 1 1 d . . . N3 N 0.85888(17) 0.89590(10) 0.38303(13) 0.0298(5) Uani 1 1 d . . . N4 N 0.85273(18) 0.83197(11) 0.30390(14) 0.0323(6) Uani 1 1 d . . . C55 C 0.6946(3) 0.54996(17) 0.7047(2) 0.0556(10) Uani 1 1 d . . . F1 F 0.7023(2) 0.57992(11) 0.64992(14) 0.0735(7) Uani 1 1 d . . . F2 F 0.78205(19) 0.54126(13) 0.75088(17) 0.0858(9) Uani 1 1 d . . . F3 F 0.6585(2) 0.49918(10) 0.67763(15) 0.0800(8) Uani 1 1 d . . . O1 O 0.6136(2) 0.54617(13) 0.79934(14) 0.0653(8) Uani 1 1 d . . . O2 O 0.53020(19) 0.59277(13) 0.68627(13) 0.0556(7) Uani 1 1 d . . . O3 O 0.6687(2) 0.63694(12) 0.77247(15) 0.0625(8) Uani 1 1 d . . . S1 S 0.61859(7) 0.58543(4) 0.74577(5) 0.0436(2) Uani 1 1 d . . . O4A O 0.6363(18) 0.5657(11) 0.3198(16) 0.147(3) Uiso 0.203(5) 1 d PD A 1 C56A C 0.711(2) 0.6015(11) 0.356(2) 0.106(3) Uiso 0.203(5) 1 d PD A 1 H56C H 0.6893 0.6282 0.3843 0.127 Uiso 0.203(5) 1 calc PR A 1 H56D H 0.7305 0.6230 0.3216 0.127 Uiso 0.203(5) 1 calc PR A 1 C57A C 0.7903(19) 0.5688(12) 0.4013(17) 0.107(3) Uiso 0.203(5) 1 d PD A 1 H57C H 0.7909 0.5673 0.4501 0.129 Uiso 0.203(5) 1 calc PR A 1 H57D H 0.8514 0.5833 0.4008 0.129 Uiso 0.203(5) 1 calc PR A 1 C58A C 0.764(2) 0.5072(12) 0.361(2) 0.138(4) Uiso 0.203(5) 1 d PD A 1 H58C H 0.7717 0.5055 0.3149 0.166 Uiso 0.203(5) 1 calc PR A 1 H58D H 0.7942 0.4750 0.3910 0.166 Uiso 0.203(5) 1 calc PR A 1 C59A C 0.6668(16) 0.5184(10) 0.3584(15) 0.0686(16) Uiso 0.203(5) 1 d PD A 1 H59C H 0.6254 0.4867 0.3364 0.082 Uiso 0.203(5) 1 calc PR A 1 H59D H 0.6653 0.5236 0.4064 0.082 Uiso 0.203(5) 1 calc PR A 1 O4B O 0.5977(5) 0.5691(3) 0.2567(5) 0.147(3) Uiso 0.797(5) 1 d PD A 2 C56B C 0.6612(6) 0.6052(4) 0.3045(5) 0.106(3) Uiso 0.797(5) 1 d PD A 2 H56A H 0.6275 0.6282 0.3287 0.127 Uiso 0.797(5) 1 calc PR A 2 H56B H 0.6905 0.6304 0.2793 0.127 Uiso 0.797(5) 1 calc PR A 2 C57B C 0.7352(7) 0.5710(4) 0.3567(5) 0.107(3) Uiso 0.797(5) 1 d PD A 2 H57A H 0.7449 0.5829 0.4053 0.129 Uiso 0.797(5) 1 calc PR A 2 H57B H 0.7959 0.5729 0.3483 0.129 Uiso 0.797(5) 1 calc PR A 2 C58B C 0.6877(8) 0.5071(5) 0.3404(7) 0.138(4) Uiso 0.797(5) 1 d PD A 2 H58A H 0.7141 0.4843 0.3109 0.166 Uiso 0.797(5) 1 calc PR A 2 H58B H 0.6917 0.4865 0.3836 0.166 Uiso 0.797(5) 1 calc PR A 2 C59B C 0.5897(4) 0.5284(3) 0.3007(3) 0.0686(16) Uiso 0.797(5) 1 d PD A 2 H59A H 0.5496 0.4977 0.2737 0.082 Uiso 0.797(5) 1 calc PR A 2 H59B H 0.5606 0.5435 0.3338 0.082 Uiso 0.797(5) 1 calc PR A 2 O5A O 0.0059(10) 0.5431(6) 0.3994(8) 0.132(3) Uiso 0.38 1 d PD B 1 C60A C 0.1073(13) 0.5539(9) 0.4258(13) 0.139(4) Uiso 0.38 1 d PD B 1 H60A H 0.1285 0.5645 0.3865 0.167 Uiso 0.38 1 calc PR B 1 H60B H 0.1216 0.5851 0.4598 0.167 Uiso 0.38 1 calc PR B 1 C61A C 0.1545(13) 0.5054(9) 0.4586(13) 0.136(4) Uiso 0.38 1 d PD B 1 H61A H 0.1918 0.5126 0.5084 0.163 Uiso 0.38 1 calc PR B 1 H61B H 0.1971 0.4914 0.4346 0.163 Uiso 0.38 1 calc PR B 1 C62A C 0.0764(15) 0.4643(9) 0.4521(13) 0.139(4) Uiso 0.38 1 d PD B 1 H62A H 0.0883 0.4291 0.4310 0.166 Uiso 0.38 1 calc PR B 1 H62B H 0.0737 0.4558 0.4990 0.166 Uiso 0.38 1 calc PR B 1 C63A C -0.0100(13) 0.4878(8) 0.4092(13) 0.122(4) Uiso 0.38 1 d PD B 1 H63A H -0.0333 0.4683 0.3635 0.147 Uiso 0.38 1 calc PR B 1 H63B H -0.0578 0.4842 0.4322 0.147 Uiso 0.38 1 calc PR B 1 O5B O 0.0279(7) 0.5467(4) 0.3691(5) 0.132(3) Uiso 0.62 1 d PD C 2 C60B C 0.1311(9) 0.5437(6) 0.3964(8) 0.139(4) Uiso 0.62 1 d PD C 2 H60C H 0.1553 0.5479 0.3571 0.167 Uiso 0.62 1 calc PR C 2 H60D H 0.1563 0.5749 0.4294 0.167 Uiso 0.62 1 calc PR C 2 C61B C 0.1625(9) 0.4937(6) 0.4305(8) 0.136(4) Uiso 0.62 1 d PD C 2 H61C H 0.1817 0.4978 0.4820 0.163 Uiso 0.62 1 calc PR C 2 H61D H 0.2158 0.4784 0.4184 0.163 Uiso 0.62 1 calc PR C 2 C62B C 0.0782(10) 0.4588(6) 0.4025(8) 0.139(4) Uiso 0.62 1 d PD C 2 H62C H 0.0815 0.4369 0.3622 0.166 Uiso 0.62 1 calc PR C 2 H62D H 0.0746 0.4325 0.4391 0.166 Uiso 0.62 1 calc PR C 2 C63B C -0.0021(9) 0.4930(5) 0.3812(7) 0.122(4) Uiso 0.62 1 d PD C 2 H63C H -0.0309 0.4947 0.4182 0.147 Uiso 0.62 1 calc PR C 2 H63D H -0.0494 0.4783 0.3378 0.147 Uiso 0.62 1 calc PR C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.03659(13) 0.04233(14) 0.02828(13) -0.00129(10) 0.01549(10) -0.00854(10) Ag2 0.03727(13) 0.03674(13) 0.03073(13) -0.00396(10) 0.01717(10) -0.00968(10) C1 0.0306(14) 0.0212(14) 0.0278(15) 0.0014(11) 0.0098(12) 0.0026(11) C2 0.0329(15) 0.0392(17) 0.0220(14) 0.0008(12) 0.0079(12) -0.0027(13) C3 0.0298(14) 0.0336(16) 0.0245(14) 0.0015(12) 0.0105(12) -0.0014(12) C4 0.0280(14) 0.0294(15) 0.0252(14) -0.0013(12) 0.0083(12) -0.0042(11) C5 0.0337(15) 0.0315(16) 0.0280(15) -0.0002(12) 0.0057(12) -0.0010(12) C6 0.0429(18) 0.0404(18) 0.0309(17) 0.0024(14) 0.0059(14) 0.0031(15) C7 0.047(2) 0.050(2) 0.0264(17) -0.0039(15) 0.0028(14) -0.0052(16) C8 0.053(2) 0.0363(18) 0.0291(17) -0.0072(14) 0.0093(15) -0.0040(15) C9 0.0369(16) 0.0316(16) 0.0284(15) -0.0016(12) 0.0125(13) -0.0002(13) C10 0.053(2) 0.0338(17) 0.0338(18) -0.0040(14) 0.0110(15) 0.0075(15) C11 0.064(3) 0.056(2) 0.072(3) 0.003(2) 0.032(2) 0.021(2) C12 0.084(3) 0.037(2) 0.055(2) 0.0073(18) 0.025(2) 0.004(2) C13 0.050(2) 0.0335(17) 0.0321(18) 0.0021(14) 0.0005(15) 0.0072(15) C14 0.061(2) 0.034(2) 0.072(3) 0.0003(19) 0.019(2) -0.0043(17) C15 0.074(3) 0.045(2) 0.056(2) 0.0030(18) 0.029(2) 0.0130(19) C16 0.0278(14) 0.0412(17) 0.0246(15) 0.0001(13) 0.0074(12) -0.0038(12) C17 0.0314(16) 0.053(2) 0.0374(18) 0.0040(15) 0.0122(14) -0.0022(14) C18 0.0300(17) 0.071(3) 0.053(2) 0.004(2) 0.0089(16) -0.0059(17) C19 0.0360(19) 0.068(3) 0.051(2) -0.003(2) 0.0066(16) -0.0217(18) C20 0.051(2) 0.048(2) 0.045(2) -0.0087(17) 0.0131(17) -0.0186(17) C21 0.0365(17) 0.0423(18) 0.0308(17) -0.0014(14) 0.0089(13) -0.0058(14) C22 0.0390(18) 0.0350(18) 0.058(2) -0.0013(16) 0.0111(16) -0.0019(14) C23 0.072(3) 0.050(2) 0.083(3) -0.008(2) 0.038(3) 0.007(2) C24 0.063(3) 0.055(3) 0.072(3) 0.013(2) 0.009(2) 0.000(2) C25 0.0335(18) 0.052(2) 0.068(3) 0.0057(19) 0.0194(18) 0.0087(16) C26 0.052(2) 0.072(3) 0.073(3) 0.019(2) 0.024(2) 0.017(2) C27 0.061(3) 0.061(3) 0.066(3) -0.004(2) 0.014(2) 0.020(2) C28 0.0312(14) 0.0283(15) 0.0245(14) -0.0022(11) 0.0091(12) 0.0000(12) C29 0.0419(18) 0.0352(17) 0.0369(18) -0.0035(14) 0.0185(15) -0.0123(14) C30 0.0387(17) 0.0355(17) 0.0433(19) -0.0073(14) 0.0215(15) -0.0122(13) C31 0.0369(16) 0.0250(14) 0.0289(15) -0.0057(12) 0.0118(13) -0.0079(12) C32 0.0425(17) 0.0279(15) 0.0309(16) -0.0003(12) 0.0115(14) -0.0061(13) C33 0.056(2) 0.0385(18) 0.0308(17) -0.0072(14) 0.0134(16) -0.0098(16) C34 0.067(2) 0.040(2) 0.051(2) -0.0197(17) 0.030(2) -0.0068(17) C35 0.048(2) 0.041(2) 0.053(2) -0.0084(17) 0.0205(18) 0.0048(16) C36 0.0388(17) 0.0286(16) 0.0437(19) -0.0052(14) 0.0116(15) -0.0024(13) C37 0.0437(19) 0.0364(18) 0.048(2) -0.0048(16) 0.0045(16) 0.0045(15) C38 0.057(2) 0.048(2) 0.069(3) 0.009(2) -0.001(2) -0.0010(19) C39 0.043(2) 0.044(2) 0.084(3) -0.002(2) 0.000(2) -0.0033(17) C40 0.0423(18) 0.0388(18) 0.0325(17) 0.0005(14) 0.0063(14) 0.0006(14) C41 0.051(2) 0.059(3) 0.065(3) -0.005(2) -0.001(2) -0.001(2) C42 0.080(3) 0.036(2) 0.082(3) 0.015(2) 0.021(3) 0.006(2) C43 0.0336(16) 0.0350(16) 0.0341(17) -0.0099(13) 0.0167(13) -0.0089(13) C44 0.0319(16) 0.0438(19) 0.0359(17) -0.0080(14) 0.0156(14) -0.0064(13) C45 0.0417(18) 0.050(2) 0.0379(19) -0.0181(16) 0.0108(15) -0.0107(16) C46 0.050(2) 0.047(2) 0.056(2) -0.0239(18) 0.0203(19) -0.0146(17) C47 0.054(2) 0.0304(17) 0.062(3) -0.0040(16) 0.025(2) -0.0012(15) C48 0.0386(17) 0.0350(17) 0.0385(18) -0.0057(14) 0.0157(14) -0.0069(14) C49 0.051(2) 0.044(2) 0.041(2) -0.0006(16) 0.0111(16) -0.0021(16) C50 0.047(2) 0.102(4) 0.054(3) 0.002(3) 0.009(2) 0.000(2) C51 0.073(3) 0.066(3) 0.052(3) 0.013(2) 0.021(2) -0.002(2) C52 0.0406(19) 0.054(2) 0.042(2) -0.0054(17) 0.0092(15) 0.0014(16) C53 0.056(3) 0.094(4) 0.129(5) 0.011(4) 0.033(3) 0.018(3) C54 0.108(4) 0.101(4) 0.058(3) 0.026(3) 0.029(3) 0.044(3) N1 0.0273(12) 0.0337(13) 0.0231(12) -0.0009(10) 0.0092(10) -0.0019(10) N2 0.0266(11) 0.0275(12) 0.0179(11) -0.0003(9) 0.0053(9) -0.0017(9) N3 0.0342(13) 0.0288(13) 0.0282(13) -0.0028(10) 0.0129(11) -0.0056(10) N4 0.0416(14) 0.0284(13) 0.0325(14) -0.0080(11) 0.0199(12) -0.0115(11) C55 0.065(3) 0.047(2) 0.062(3) 0.0050(19) 0.030(2) 0.0152(19) F1 0.0959(19) 0.0744(17) 0.0697(17) 0.0126(13) 0.0537(15) 0.0133(14) F2 0.0606(16) 0.089(2) 0.101(2) 0.0116(17) 0.0188(15) 0.0313(15) F3 0.116(2) 0.0438(14) 0.0873(19) -0.0144(13) 0.0446(17) 0.0082(14) O1 0.084(2) 0.073(2) 0.0398(15) 0.0187(14) 0.0233(15) 0.0109(16) O2 0.0516(15) 0.0744(19) 0.0387(14) 0.0073(13) 0.0129(12) 0.0172(14) O3 0.0733(19) 0.0490(16) 0.0565(18) -0.0118(13) 0.0113(15) 0.0016(14) S1 0.0528(5) 0.0465(5) 0.0323(4) 0.0022(4) 0.0156(4) 0.0093(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_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C1 2.108(3) . . yes Ag2 C28 2.104(3) . . yes Ag1 H1 1.69(3) . . no Ag2 H1 1.71(3) . . no S1 O1 1.431(3) . . yes S1 O2 1.443(3) . . yes S1 O3 1.424(3) . . yes S1 C55 1.808(4) . . yes F1 C55 1.336(5) . . yes F2 C55 1.322(5) . . yes F3 C55 1.343(5) . . yes O4B C56B 1.377(13) . . yes O4B C59B 1.330(10) . . yes O5B C63B 1.387(16) . . yes O5B C60B 1.438(18) . . yes O4A C59A 1.34(4) . . yes O4A C56A 1.38(4) . . yes O5A C63A 1.35(2) . . yes O5A C60A 1.43(3) . . yes N1 C2 1.481(4) . . yes N1 C1 1.331(4) . . yes N1 C16 1.443(4) . . yes N2 C1 1.321(4) . . yes N2 C3 1.481(4) . . yes N2 C4 1.445(4) . . yes N3 C29 1.488(4) . . yes N3 C31 1.437(4) . . yes N3 C28 1.322(4) . . yes N4 C43 1.435(4) . . yes N4 C28 1.334(4) . . yes N4 C30 1.483(4) . . yes C2 C3 1.532(4) . . no C4 C5 1.402(4) . . no C4 C9 1.404(4) . . no C5 C6 1.390(5) . . no C5 C13 1.515(5) . . no C6 C7 1.372(5) . . no C7 C8 1.367(5) . . no C8 C9 1.394(5) . . no C9 C10 1.510(5) . . no C10 C12 1.537(6) . . no C10 C11 1.524(6) . . no C13 C15 1.525(6) . . no C13 C14 1.531(6) . . no C16 C17 1.400(5) . . no C16 C21 1.389(5) . . no C17 C25 1.518(5) . . no C17 C18 1.402(6) . . no C18 C19 1.362(6) . . no C19 C20 1.373(6) . . no C20 C21 1.396(5) . . no C21 C22 1.524(5) . . no C22 C24 1.521(6) . . no C22 C23 1.538(6) . . no C25 C26 1.531(7) . . no C25 C27 1.519(6) . . no C29 C30 1.524(5) . . no C31 C32 1.406(4) . . no C31 C36 1.394(4) . . no C32 C40 1.516(5) . . no C32 C33 1.392(5) . . no C33 C34 1.370(6) . . no C34 C35 1.374(5) . . no C35 C36 1.393(5) . . no C36 C37 1.510(5) . . no C37 C39 1.544(7) . . no C37 C38 1.541(5) . . no C40 C41 1.528(5) . . no C40 C42 1.522(6) . . no C43 C44 1.399(4) . . no C43 C48 1.399(5) . . no C44 C45 1.389(5) . . no C44 C52 1.513(5) . . no C45 C46 1.371(6) . . no C46 C47 1.386(5) . . no C47 C48 1.392(5) . . no C48 C49 1.514(5) . . no C49 C51 1.534(6) . . no C49 C50 1.519(7) . . no C52 C54 1.513(7) . . no C52 C53 1.521(7) . . no C2 H2B 0.9700 . . no C2 H2A 0.9700 . . no C3 H3B 0.9700 . . no C3 H3A 0.9700 . . no C6 H6 0.9300 . . no C7 H7 0.9300 . . no C8 H8 0.9300 . . no C10 H10 0.9800 . . no C11 H11C 0.9600 . . no C11 H11B 0.9600 . . no C11 H11A 0.9600 . . no C12 H12A 0.9600 . . no C12 H12B 0.9600 . . no C12 H12C 0.9600 . . no C13 H13 0.9800 . . no C14 H14A 0.9600 . . no C14 H14B 0.9600 . . no C14 H14C 0.9600 . . no C15 H15B 0.9600 . . no C15 H15A 0.9600 . . no C15 H15C 0.9600 . . no C18 H18 0.9300 . . no C19 H19 0.9300 . . no C20 H20 0.9300 . . no C22 H22 0.9800 . . no C23 H23C 0.9600 . . no C23 H23B 0.9600 . . no C23 H23A 0.9600 . . no C24 H24B 0.9600 . . no C24 H24C 0.9600 . . no C24 H24A 0.9600 . . no C25 H25 0.9800 . . no C26 H26C 0.9600 . . no C26 H26B 0.9600 . . no C26 H26A 0.9600 . . no C27 H27A 0.9600 . . no C27 H27B 0.9600 . . no C27 H27C 0.9600 . . no C29 H29B 0.9700 . . no C29 H29A 0.9700 . . no C30 H30B 0.9700 . . no C30 H30A 0.9700 . . no C33 H33 0.9300 . . no C34 H34 0.9300 . . no C35 H35 0.9300 . . no C37 H37 0.9800 . . no C38 H38C 0.9600 . . no C38 H38A 0.9600 . . no C38 H38B 0.9600 . . no C39 H39C 0.9600 . . no C39 H39B 0.9600 . . no C39 H39A 0.9600 . . no C40 H40 0.9800 . . no C41 H41A 0.9600 . . no C41 H41B 0.9600 . . no C41 H41C 0.9600 . . no C42 H42C 0.9600 . . no C42 H42A 0.9600 . . no C42 H42B 0.9600 . . no C45 H45 0.9300 . . no C46 H46 0.9300 . . no C47 H47 0.9300 . . no C49 H49 0.9800 . . no C50 H50B 0.9600 . . no C50 H50C 0.9600 . . no C50 H50A 0.9600 . . no C51 H51A 0.9600 . . no C51 H51C 0.9600 . . no C51 H51B 0.9600 . . no C52 H52 0.9800 . . no C53 H53A 0.9600 . . no C53 H53C 0.9600 . . no C53 H53B 0.9600 . . no C54 H54C 0.9600 . . no C54 H54B 0.9600 . . no C54 H54A 0.9600 . . no C56B C57B 1.465(14) . . no C57B C58B 1.643(15) . . no C58B C59B 1.482(14) . . no C56B H56A 0.9700 . . no C56B H56B 0.9700 . . no C57B H57A 0.9700 . . no C57B H57B 0.9700 . . no C58B H58A 0.9700 . . no C58B H58B 0.9700 . . no C59B H59A 0.9700 . . no C59B H59B 0.9700 . . no C60B C61B 1.36(2) . . no C61B C62B 1.44(2) . . no C62B C63B 1.38(2) . . no C60B H60D 0.9700 . . no C60B H60C 0.9700 . . no C61B H61C 0.9700 . . no C61B H61D 0.9700 . . no C62B H62C 0.9700 . . no C62B H62D 0.9700 . . no C63B H63C 0.9700 . . no C63B H63D 0.9700 . . no C56A C57A 1.43(4) . . no C57A C58A 1.64(4) . . no C58A C59A 1.45(4) . . no C56A H56D 0.9700 . . no C56A H56C 0.9700 . . no C57A H57D 0.9700 . . no C57A H57C 0.9700 . . no C58A H58D 0.9700 . . no C58A H58C 0.9600 . . no C59A H59D 0.9700 . . no C59A H59C 0.9700 . . no C60A C61A 1.38(3) . . no C61A C62A 1.48(3) . . no C62A C63A 1.39(3) . . no C60A H60A 0.9700 . . no C60A H60B 0.9700 . . no C61A H61A 0.9700 . . no C61A H61B 0.9700 . . no C62A H62A 0.9700 . . no C62A H62B 0.9700 . . no C63A H63A 0.9700 . . no C63A H63B 0.9700 . . no 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 C1 Ag1 H1 166.1(11) . . . no C28 Ag2 H1 169.8(11) . . . no O3 S1 C55 103.57(19) . . . yes O1 S1 C55 103.86(18) . . . yes O1 S1 O2 115.06(18) . . . yes O1 S1 O3 115.10(17) . . . yes O2 S1 O3 114.48(18) . . . yes O2 S1 C55 102.43(18) . . . yes C56B O4B C59B 100.6(8) . . . yes C60B O5B C63B 104.6(10) . . . yes C56A O4A C59A 99(3) . . . yes C60A O5A C63A 109.4(16) . . . yes C2 N1 C16 120.7(2) . . . yes C1 N1 C2 112.8(3) . . . yes C1 N1 C16 125.3(3) . . . yes C1 N2 C4 122.7(2) . . . yes C3 N2 C4 123.3(2) . . . yes C1 N2 C3 114.0(2) . . . yes C29 N3 C31 121.0(2) . . . yes C28 N3 C31 125.4(3) . . . yes C28 N3 C29 112.9(2) . . . yes C28 N4 C30 112.7(3) . . . yes C28 N4 C43 125.5(3) . . . yes C30 N4 C43 120.4(3) . . . yes Ag1 C1 N1 131.0(2) . . . yes Ag1 C1 N2 119.9(2) . . . yes N1 C1 N2 108.8(3) . . . yes N1 C2 C3 102.8(2) . . . yes N2 C3 C2 101.6(2) . . . yes N2 C4 C5 119.0(3) . . . yes N2 C4 C9 118.3(3) . . . yes C5 C4 C9 122.7(3) . . . no C4 C5 C13 122.8(3) . . . no C4 C5 C6 117.1(3) . . . no C6 C5 C13 120.1(3) . . . no C5 C6 C7 121.2(3) . . . no C6 C7 C8 121.0(3) . . . no C7 C8 C9 121.1(3) . . . no C4 C9 C10 122.0(3) . . . no C8 C9 C10 120.9(3) . . . no C4 C9 C8 117.0(3) . . . no C11 C10 C12 110.3(3) . . . no C9 C10 C11 110.6(3) . . . no C9 C10 C12 111.3(3) . . . no C5 C13 C14 111.1(3) . . . no C5 C13 C15 111.4(3) . . . no C14 C13 C15 110.4(3) . . . no N1 C16 C17 118.7(3) . . . yes C17 C16 C21 122.8(3) . . . no N1 C16 C21 118.4(3) . . . yes C16 C17 C18 116.5(3) . . . no C18 C17 C25 121.3(3) . . . no C16 C17 C25 122.2(3) . . . no C17 C18 C19 121.8(4) . . . no C18 C19 C20 120.3(4) . . . no C19 C20 C21 121.1(4) . . . no C16 C21 C20 117.5(3) . . . no C20 C21 C22 119.6(3) . . . no C16 C21 C22 122.8(3) . . . no C21 C22 C23 110.3(3) . . . no C23 C22 C24 110.7(3) . . . no C21 C22 C24 112.2(3) . . . no C26 C25 C27 110.8(4) . . . no C17 C25 C26 112.7(3) . . . no C17 C25 C27 110.5(3) . . . no Ag2 C28 N4 123.9(2) . . . yes Ag2 C28 N3 127.4(2) . . . yes N3 C28 N4 108.5(3) . . . yes N3 C29 C30 101.6(2) . . . yes N4 C30 C29 101.7(2) . . . yes N3 C31 C36 119.6(3) . . . yes C32 C31 C36 122.9(3) . . . no N3 C31 C32 117.5(3) . . . yes C33 C32 C40 122.2(3) . . . no C31 C32 C40 120.6(3) . . . no C31 C32 C33 117.1(3) . . . no C32 C33 C34 121.4(3) . . . no C33 C34 C35 120.1(4) . . . no C34 C35 C36 121.9(4) . . . no C35 C36 C37 120.6(3) . . . no C31 C36 C37 122.7(3) . . . no C31 C36 C35 116.7(3) . . . no C36 C37 C39 111.3(3) . . . no C36 C37 C38 110.6(3) . . . no C38 C37 C39 110.4(4) . . . no C32 C40 C42 110.1(3) . . . no C41 C40 C42 111.6(3) . . . no C32 C40 C41 113.5(3) . . . no N4 C43 C48 119.7(3) . . . yes C44 C43 C48 122.9(3) . . . no N4 C43 C44 117.3(3) . . . yes C45 C44 C52 120.5(3) . . . no C43 C44 C52 122.4(3) . . . no C43 C44 C45 117.1(3) . . . no C44 C45 C46 121.8(3) . . . no C45 C46 C47 119.8(4) . . . no C46 C47 C48 121.4(3) . . . no C43 C48 C49 122.3(3) . . . no C43 C48 C47 117.0(3) . . . no C47 C48 C49 120.8(3) . . . no C50 C49 C51 111.6(4) . . . no C48 C49 C51 111.0(3) . . . no C48 C49 C50 110.6(3) . . . no C53 C52 C54 111.5(4) . . . no C44 C52 C53 109.8(4) . . . no C44 C52 C54 113.7(4) . . . no C3 C2 H2A 111.00 . . . no H2A C2 H2B 109.00 . . . no C3 C2 H2B 111.00 . . . no N1 C2 H2B 111.00 . . . no N1 C2 H2A 111.00 . . . no C2 C3 H3B 111.00 . . . no N2 C3 H3A 112.00 . . . no C2 C3 H3A 111.00 . . . no N2 C3 H3B 111.00 . . . no H3A C3 H3B 109.00 . . . no C7 C6 H6 119.00 . . . no C5 C6 H6 119.00 . . . no C8 C7 H7 120.00 . . . no C6 C7 H7 119.00 . . . no C7 C8 H8 119.00 . . . no C9 C8 H8 119.00 . . . no C9 C10 H10 108.00 . . . no C12 C10 H10 108.00 . . . no C11 C10 H10 108.00 . . . no C10 C11 H11A 109.00 . . . no H11A C11 H11C 110.00 . . . no C10 C11 H11C 109.00 . . . no C10 C11 H11B 110.00 . . . no H11B C11 H11C 110.00 . . . no H11A C11 H11B 109.00 . . . no H12B C12 H12C 109.00 . . . no C10 C12 H12B 110.00 . . . no C10 C12 H12C 110.00 . . . no C10 C12 H12A 110.00 . . . no H12A C12 H12B 109.00 . . . no H12A C12 H12C 109.00 . . . no C14 C13 H13 108.00 . . . no C15 C13 H13 108.00 . . . no C5 C13 H13 108.00 . . . no C13 C14 H14B 109.00 . . . no C13 C14 H14A 109.00 . . . no C13 C14 H14C 109.00 . . . no H14A C14 H14B 109.00 . . . no H14A C14 H14C 110.00 . . . no H14B C14 H14C 110.00 . . . no H15A C15 H15C 109.00 . . . no H15B C15 H15C 110.00 . . . no C13 C15 H15C 109.00 . . . no C13 C15 H15B 109.00 . . . no H15A C15 H15B 110.00 . . . no C13 C15 H15A 109.00 . . . no C19 C18 H18 119.00 . . . no C17 C18 H18 119.00 . . . no C18 C19 H19 120.00 . . . no C20 C19 H19 120.00 . . . no C21 C20 H20 119.00 . . . no C19 C20 H20 120.00 . . . no C24 C22 H22 108.00 . . . no C23 C22 H22 108.00 . . . no C21 C22 H22 108.00 . . . no H23A C23 H23B 110.00 . . . no C22 C23 H23B 109.00 . . . no C22 C23 H23C 109.00 . . . no H23B C23 H23C 109.00 . . . no H23A C23 H23C 110.00 . . . no C22 C23 H23A 109.00 . . . no C22 C24 H24A 110.00 . . . no H24A C24 H24C 109.00 . . . no C22 C24 H24B 110.00 . . . no C22 C24 H24C 109.00 . . . no H24A C24 H24B 109.00 . . . no H24B C24 H24C 109.00 . . . no C26 C25 H25 107.00 . . . no C17 C25 H25 108.00 . . . no C27 C25 H25 107.00 . . . no H26A C26 H26B 109.00 . . . no C25 C26 H26B 109.00 . . . no H26B C26 H26C 109.00 . . . no C25 C26 H26A 109.00 . . . no H26A C26 H26C 110.00 . . . no C25 C26 H26C 109.00 . . . no H27B C27 H27C 109.00 . . . no H27A C27 H27B 109.00 . . . no H27A C27 H27C 109.00 . . . no C25 C27 H27A 109.00 . . . no C25 C27 H27B 109.00 . . . no C25 C27 H27C 110.00 . . . no N3 C29 H29B 111.00 . . . no C30 C29 H29B 111.00 . . . no C30 C29 H29A 111.00 . . . no H29A C29 H29B 109.00 . . . no N3 C29 H29A 112.00 . . . no C29 C30 H30B 111.00 . . . no N4 C30 H30B 111.00 . . . no H30A C30 H30B 109.00 . . . no C29 C30 H30A 111.00 . . . no N4 C30 H30A 112.00 . . . no C34 C33 H33 119.00 . . . no C32 C33 H33 119.00 . . . no C35 C34 H34 120.00 . . . no C33 C34 H34 120.00 . . . no C34 C35 H35 119.00 . . . no C36 C35 H35 119.00 . . . no C39 C37 H37 108.00 . . . no C38 C37 H37 108.00 . . . no C36 C37 H37 108.00 . . . no H38A C38 H38B 110.00 . . . no C37 C38 H38B 109.00 . . . no C37 C38 H38C 109.00 . . . no H38B C38 H38C 110.00 . . . no H38A C38 H38C 109.00 . . . no C37 C38 H38A 109.00 . . . no C37 C39 H39B 109.00 . . . no H39B C39 H39C 109.00 . . . no C37 C39 H39A 110.00 . . . no H39A C39 H39C 109.00 . . . no C37 C39 H39C 109.00 . . . no H39A C39 H39B 109.00 . . . no C41 C40 H40 107.00 . . . no C32 C40 H40 107.00 . . . no C42 C40 H40 107.00 . . . no H41B C41 H41C 109.00 . . . no H41A C41 H41B 109.00 . . . no C40 C41 H41B 110.00 . . . no H41A C41 H41C 110.00 . . . no C40 C41 H41A 109.00 . . . no C40 C41 H41C 109.00 . . . no H42A C42 H42C 109.00 . . . no C40 C42 H42C 110.00 . . . no C40 C42 H42B 109.00 . . . no H42B C42 H42C 110.00 . . . no C40 C42 H42A 109.00 . . . no H42A C42 H42B 109.00 . . . no C46 C45 H45 119.00 . . . no C44 C45 H45 119.00 . . . no C47 C46 H46 120.00 . . . no C45 C46 H46 120.00 . . . no C48 C47 H47 119.00 . . . no C46 C47 H47 119.00 . . . no C51 C49 H49 108.00 . . . no C50 C49 H49 108.00 . . . no C48 C49 H49 108.00 . . . no C49 C50 H50C 109.00 . . . no C49 C50 H50A 110.00 . . . no H50A C50 H50B 109.00 . . . no C49 C50 H50B 109.00 . . . no H50A C50 H50C 109.00 . . . no H50B C50 H50C 109.00 . . . no H51A C51 H51C 109.00 . . . no C49 C51 H51C 109.00 . . . no H51A C51 H51B 110.00 . . . no C49 C51 H51A 110.00 . . . no H51B C51 H51C 109.00 . . . no C49 C51 H51B 109.00 . . . no C53 C52 H52 107.00 . . . no C54 C52 H52 107.00 . . . no C44 C52 H52 107.00 . . . no H53B C53 H53C 109.00 . . . no C52 C53 H53B 109.00 . . . no C52 C53 H53C 109.00 . . . no C52 C53 H53A 110.00 . . . no H53A C53 H53B 110.00 . . . no H53A C53 H53C 109.00 . . . no C52 C54 H54B 109.00 . . . no H54A C54 H54B 110.00 . . . no H54B C54 H54C 110.00 . . . no H54A C54 H54C 109.00 . . . no C52 C54 H54C 109.00 . . . no C52 C54 H54A 109.00 . . . no O4B C56B C57B 108.6(8) . . . yes C56B C57B C58B 101.3(8) . . . no C57B C58B C59B 94.1(8) . . . no O4B C59B C58B 107.5(7) . . . yes C57B C56B H56A 110.00 . . . no C57B C56B H56B 110.00 . . . no O4B C56B H56A 110.00 . . . no H56A C56B H56B 108.00 . . . no O4B C56B H56B 110.00 . . . no C58B C57B H57B 112.00 . . . no H57A C57B H57B 109.00 . . . no C56B C57B H57A 112.00 . . . no C58B C57B H57A 112.00 . . . no C56B C57B H57B 111.00 . . . no C59B C58B H58A 113.00 . . . no C59B C58B H58B 113.00 . . . no C57B C58B H58B 113.00 . . . no H58A C58B H58B 110.00 . . . no C57B C58B H58A 113.00 . . . no O4B C59B H59A 110.00 . . . no O4B C59B H59B 110.00 . . . no C58B C59B H59B 110.00 . . . no H59A C59B H59B 108.00 . . . no C58B C59B H59A 110.00 . . . no O5B C60B C61B 111.6(12) . . . yes C60B C61B C62B 101.4(13) . . . no C61B C62B C63B 109.3(12) . . . no O5B C63B C62B 106.9(12) . . . yes O5B C60B H60D 109.00 . . . no C61B C60B H60C 109.00 . . . no C61B C60B H60D 109.00 . . . no H60C C60B H60D 108.00 . . . no O5B C60B H60C 109.00 . . . no C60B C61B H61D 111.00 . . . no C60B C61B H61C 112.00 . . . no C62B C61B H61D 111.00 . . . no H61C C61B H61D 109.00 . . . no C62B C61B H61C 112.00 . . . no H62C C62B H62D 108.00 . . . no C63B C62B H62C 110.00 . . . no C63B C62B H62D 110.00 . . . no C61B C62B H62D 110.00 . . . no C61B C62B H62C 110.00 . . . no O5B C63B H63D 110.00 . . . no O5B C63B H63C 110.00 . . . no C62B C63B H63D 110.00 . . . no H63C C63B H63D 109.00 . . . no C62B C63B H63C 110.00 . . . no O4A C56A C57A 110(2) . . . yes C56A C57A C58A 99(2) . . . no C57A C58A C59A 86(2) . . . no O4A C59A C58A 108(2) . . . yes O4A C56A H56D 109.00 . . . no O4A C56A H56C 109.00 . . . no H56C C56A H56D 108.00 . . . no C57A C56A H56C 110.00 . . . no C57A C56A H56D 110.00 . . . no C56A C57A H57D 112.00 . . . no C56A C57A H57C 112.00 . . . no C58A C57A H57C 112.00 . . . no C58A C57A H57D 112.00 . . . no H57C C57A H57D 110.00 . . . no C57A C58A H58C 115.00 . . . no C57A C58A H58D 114.00 . . . no C59A C58A H58C 115.00 . . . no C59A C58A H58D 114.00 . . . no H58C C58A H58D 112.00 . . . no H59C C59A H59D 108.00 . . . no O4A C59A H59D 110.00 . . . no O4A C59A H59C 110.00 . . . no C58A C59A H59C 110.00 . . . no C58A C59A H59D 110.00 . . . no O5A C60A C61A 108.9(18) . . . yes C60A C61A C62A 104.1(19) . . . no C61A C62A C63A 108.9(19) . . . no O5A C63A C62A 107.6(18) . . . yes H60A C60A H60B 108.00 . . . no O5A C60A H60A 110.00 . . . no O5A C60A H60B 110.00 . . . no C61A C60A H60A 110.00 . . . no C61A C60A H60B 110.00 . . . no C60A C61A H61B 111.00 . . . no C62A C61A H61A 111.00 . . . no C60A C61A H61A 111.00 . . . no H61A C61A H61B 109.00 . . . no C62A C61A H61B 111.00 . . . no C63A C62A H62A 110.00 . . . no C61A C62A H62B 110.00 . . . no C61A C62A H62A 110.00 . . . no C63A C62A H62B 110.00 . . . no H62A C62A H62B 108.00 . . . no H63A C63A H63B 109.00 . . . no O5A C63A H63A 110.00 . . . no O5A C63A H63B 110.00 . . . no C62A C63A H63A 110.00 . . . no C62A C63A H63B 110.00 . . . no S1 C55 F1 111.6(3) . . . yes S1 C55 F2 111.8(3) . . . yes S1 C55 F3 111.5(3) . . . yes F1 C55 F2 108.1(4) . . . yes F1 C55 F3 106.0(3) . . . yes F2 C55 F3 107.6(3) . . . yes 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 O3 S1 C55 F1 -63.0(3) . . . . no O1 S1 C55 F2 -62.4(3) . . . . no O2 S1 C55 F2 177.5(3) . . . . no O3 S1 C55 F2 58.2(3) . . . . no O1 S1 C55 F3 58.1(3) . . . . no O2 S1 C55 F3 -62.0(3) . . . . no O3 S1 C55 F3 178.7(3) . . . . no O2 S1 C55 F1 56.3(3) . . . . no O1 S1 C55 F1 176.4(3) . . . . no C59B O4B C56B C57B 40.7(9) . . . . no C56B O4B C59B C58B -55.8(9) . . . . no C60B O5B C63B C62B -9.7(14) . . . . no C63B O5B C60B C61B -6.7(15) . . . . no C16 N1 C2 C3 170.5(3) . . . . no C1 N1 C16 C21 84.4(4) . . . . no C2 N1 C1 Ag1 -175.2(2) . . . . no C16 N1 C1 Ag1 17.1(4) . . . . no C2 N1 C1 N2 -1.7(3) . . . . no C2 N1 C16 C21 -82.5(4) . . . . no C16 N1 C1 N2 -169.4(3) . . . . no C1 N1 C2 C3 2.2(3) . . . . no C1 N1 C16 C17 -98.3(4) . . . . no C2 N1 C16 C17 94.9(3) . . . . no C4 N2 C1 Ag1 -7.2(4) . . . . no C3 N2 C1 N1 0.4(3) . . . . no C3 N2 C1 Ag1 174.77(19) . . . . no C4 N2 C3 C2 -177.1(3) . . . . no C1 N2 C3 C2 0.9(3) . . . . no C1 N2 C4 C5 -82.4(4) . . . . no C3 N2 C4 C5 95.5(3) . . . . no C1 N2 C4 C9 94.5(3) . . . . no C3 N2 C4 C9 -87.6(4) . . . . no C4 N2 C1 N1 178.5(2) . . . . no C29 N3 C28 N4 5.0(3) . . . . no C31 N3 C29 C30 176.2(3) . . . . no C31 N3 C28 N4 175.0(3) . . . . no C29 N3 C31 C36 93.2(4) . . . . no C28 N3 C31 C36 -76.0(4) . . . . no C31 N3 C28 Ag2 -0.6(4) . . . . no C28 N3 C29 C30 -13.3(3) . . . . no C28 N3 C31 C32 106.2(3) . . . . no C29 N3 C31 C32 -84.6(3) . . . . no C29 N3 C28 Ag2 -170.7(2) . . . . no C30 N4 C43 C44 -91.1(4) . . . . no C30 N4 C28 Ag2 -177.9(2) . . . . no C43 N4 C30 C29 178.4(3) . . . . no C43 N4 C28 Ag2 -11.2(4) . . . . no C28 N4 C30 C29 -14.0(3) . . . . no C28 N4 C43 C48 -78.5(4) . . . . no C43 N4 C28 N3 173.0(3) . . . . no C30 N4 C43 C48 87.4(4) . . . . no C28 N4 C43 C44 103.0(4) . . . . no C30 N4 C28 N3 6.3(4) . . . . no N1 C2 C3 N2 -1.7(3) . . . . no C5 C4 C9 C8 1.5(5) . . . . no C5 C4 C9 C10 179.8(3) . . . . no C9 C4 C5 C6 -2.7(5) . . . . no N2 C4 C9 C8 -175.3(3) . . . . no C9 C4 C5 C13 177.7(3) . . . . no N2 C4 C9 C10 3.0(5) . . . . no N2 C4 C5 C6 174.1(3) . . . . no N2 C4 C5 C13 -5.5(5) . . . . no C4 C5 C6 C7 2.2(5) . . . . no C13 C5 C6 C7 -178.3(4) . . . . no C4 C5 C13 C14 111.4(4) . . . . no C6 C5 C13 C15 55.3(4) . . . . no C6 C5 C13 C14 -68.2(4) . . . . no C4 C5 C13 C15 -125.1(3) . . . . no C5 C6 C7 C8 -0.5(6) . . . . no C6 C7 C8 C9 -0.8(6) . . . . no C7 C8 C9 C4 0.3(6) . . . . no C7 C8 C9 C10 -178.1(4) . . . . no C8 C9 C10 C12 -55.2(4) . . . . no C4 C9 C10 C12 126.6(3) . . . . no C8 C9 C10 C11 67.8(4) . . . . no C4 C9 C10 C11 -110.5(4) . . . . no N1 C16 C17 C18 -177.3(3) . . . . no C21 C16 C17 C25 -178.0(3) . . . . no N1 C16 C21 C20 177.6(3) . . . . no C21 C16 C17 C18 -0.1(5) . . . . no N1 C16 C17 C25 4.8(5) . . . . no N1 C16 C21 C22 0.3(5) . . . . no C17 C16 C21 C22 -177.0(3) . . . . no C17 C16 C21 C20 0.3(5) . . . . no C18 C17 C25 C27 -83.8(4) . . . . no C18 C17 C25 C26 40.9(5) . . . . no C16 C17 C25 C27 94.0(4) . . . . no C25 C17 C18 C19 178.1(4) . . . . no C16 C17 C18 C19 0.2(5) . . . . no C16 C17 C25 C26 -141.4(4) . . . . no C17 C18 C19 C20 -0.5(6) . . . . no C18 C19 C20 C21 0.7(6) . . . . no C19 C20 C21 C16 -0.6(5) . . . . no C19 C20 C21 C22 176.8(3) . . . . no C20 C21 C22 C24 56.0(5) . . . . no C16 C21 C22 C23 109.3(4) . . . . no C16 C21 C22 C24 -126.8(4) . . . . no C20 C21 C22 C23 -68.0(4) . . . . no N3 C29 C30 N4 15.0(3) . . . . no N3 C31 C36 C37 1.2(5) . . . . no N3 C31 C32 C40 -6.2(4) . . . . no C36 C31 C32 C33 -1.2(5) . . . . no N3 C31 C36 C35 -176.9(3) . . . . no C32 C31 C36 C35 0.8(5) . . . . no C32 C31 C36 C37 178.9(3) . . . . no C36 C31 C32 C40 176.1(3) . . . . no N3 C31 C32 C33 176.6(3) . . . . no C40 C32 C33 C34 -176.8(3) . . . . no C31 C32 C40 C42 -89.8(4) . . . . no C33 C32 C40 C41 -38.6(5) . . . . no C33 C32 C40 C42 87.3(4) . . . . no C31 C32 C40 C41 144.4(3) . . . . no C31 C32 C33 C34 0.4(5) . . . . no C32 C33 C34 C35 0.6(6) . . . . no C33 C34 C35 C36 -1.0(6) . . . . no C34 C35 C36 C37 -177.9(4) . . . . no C34 C35 C36 C31 0.2(5) . . . . no C31 C36 C37 C39 120.8(4) . . . . no C35 C36 C37 C39 -61.2(4) . . . . no C35 C36 C37 C38 62.0(5) . . . . no C31 C36 C37 C38 -116.0(4) . . . . no N4 C43 C44 C52 -3.0(5) . . . . no N4 C43 C48 C47 -177.7(3) . . . . no N4 C43 C48 C49 2.3(5) . . . . no N4 C43 C44 C45 178.8(3) . . . . no C44 C43 C48 C49 -179.3(3) . . . . no C48 C43 C44 C45 0.3(5) . . . . no C48 C43 C44 C52 178.5(3) . . . . no C44 C43 C48 C47 0.8(5) . . . . no C43 C44 C52 C53 -102.5(5) . . . . no C52 C44 C45 C46 -179.8(4) . . . . no C45 C44 C52 C54 -50.0(5) . . . . no C43 C44 C45 C46 -1.6(6) . . . . no C43 C44 C52 C54 131.9(4) . . . . no C45 C44 C52 C53 75.7(5) . . . . no C44 C45 C46 C47 1.8(7) . . . . no C45 C46 C47 C48 -0.6(7) . . . . no C46 C47 C48 C43 -0.6(6) . . . . no C46 C47 C48 C49 179.4(4) . . . . no C47 C48 C49 C50 60.8(5) . . . . no C47 C48 C49 C51 -63.7(5) . . . . no C43 C48 C49 C50 -119.2(4) . . . . no C43 C48 C49 C51 116.3(4) . . . . no O4B C56B C57B C58B -12.5(10) . . . . no C56B C57B C58B C59B -17.0(9) . . . . no C57B C58B C59B O4B 44.5(9) . . . . no O5B C60B C61B C62B 19.1(16) . . . . no C60B C61B C62B C63B -25.3(16) . . . . no C61B C62B C63B O5B 22.3(16) . . . . no 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 _geom_hbond_publ_flag C2 H2B O3 0.9700 2.4200 3.370(4) 165.00 . yes C3 H3A O2 0.9700 2.5000 3.402(4) 154.00 . yes C10 H10 N2 0.9800 2.4000 2.890(4) 110.00 . yes C13 H13 N2 0.9800 2.4400 2.926(4) 110.00 . yes C22 H22 N1 0.9800 2.4100 2.900(4) 110.00 . yes C25 H25 N1 0.9800 2.4600 2.905(5) 107.00 . yes C30 H30A O2 0.9700 2.4800 3.214(4) 132.00 4_564 yes C34 H34 O1 0.9300 2.5600 3.280(5) 134.00 2_656 yes C37 H37 N3 0.9800 2.4300 2.919(5) 110.00 . yes C40 H40 N3 0.9800 2.3900 2.844(4) 108.00 . yes C41 H41C O4B 0.9600 2.5200 3.447(10) 162.00 4_565 yes C49 H49 N4 0.9800 2.4200 2.920(5) 111.00 . yes C52 H52 N4 0.9800 2.3800 2.869(5) 110.00 . yes C59B H59A O1 0.9700 2.5700 3.463(7) 153.00 3_666 yes C61B H61D F1 0.9700 2.5200 3.433(15) 157.00 3_666 yes _database_code_depnum_ccdc_archive 'CCDC 932199'