# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'R. Puddephatt' 'Michael C. Jennings' 'Nancy Yue' _publ_contact_author_name 'R. Puddephatt' _publ_contact_author_address ; Department of Chemistry The University of Western Ontario LONDON ONTARIO N6A 5B7 CANADA ; _publ_contact_author_email PUDD@UWO.CA _publ_requested_journal 'Chemical Communications' _publ_section_title ; Ring-Opening Polymerisation of Coordination Compounds: A Silver(I) Network with Both Ring and Polymer Components ; data_complex_2 _database_code_depnum_ccdc_archive 'CCDC 279074' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H46 Ag2 B2 Cl4 F8 N10 O5' _chemical_formula_weight 1326.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.0047(7) _cell_length_b 15.8034(8) _cell_length_c 12.9509(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.229(3) _cell_angle_gamma 90.00 _cell_volume 2591.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6020 _cell_measurement_theta_min 1.70 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.61 _exptl_crystal_size_mid 0.55 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.700 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1328 _exptl_absorpt_coefficient_mu 1.046 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5679 _exptl_absorpt_correction_T_max 0.9418 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27770 _diffrn_reflns_av_R_equivalents 0.088 _diffrn_reflns_av_sigmaI/netI 0.0635 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 25.03 _reflns_number_total 4572 _reflns_number_gt 3261 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+2.0367P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4572 _refine_ls_number_parameters 333 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0744 _refine_ls_R_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.1158 _refine_ls_wR_factor_gt 0.1045 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag Ag 0.29278(3) 0.49221(2) 1.11831(3) 0.02703(14) Uani 1 1 d . . . N11 N 0.2472(3) 0.3754(2) 1.0243(3) 0.0281(9) Uani 1 1 d . . . C12 C 0.2714(4) 0.3556(3) 0.9322(4) 0.0291(11) Uani 1 1 d . . . H12A H 0.3059 0.3967 0.8986 0.035 Uiso 1 1 calc R . . C13 C 0.2481(4) 0.2775(3) 0.8838(4) 0.0269(11) Uani 1 1 d . . . H13A H 0.2671 0.2657 0.8186 0.032 Uiso 1 1 calc R . . C14 C 0.1973(3) 0.2167(3) 0.9307(3) 0.0219(10) Uani 1 1 d . . . C15 C 0.1714(4) 0.2368(3) 1.0258(3) 0.0261(11) Uani 1 1 d . . . H15A H 0.1362 0.1968 1.0605 0.031 Uiso 1 1 calc R . . C16 C 0.1974(4) 0.3158(3) 1.0693(4) 0.0297(12) Uani 1 1 d . . . H16A H 0.1793 0.3289 1.1345 0.036 Uiso 1 1 calc R . . N17 N 0.1664(3) 0.1368(2) 0.8824(3) 0.0252(9) Uani 1 1 d . . . C18 C 0.0584(4) 0.1072(3) 0.8792(4) 0.0332(12) Uani 1 1 d . . . H18A H 0.0194 0.1514 0.9070 0.050 Uiso 1 1 calc R . . H18B H 0.0615 0.0561 0.9227 0.050 Uiso 1 1 calc R . . H18C H 0.0225 0.0942 0.8058 0.050 Uiso 1 1 calc R . . C19 C 0.2302(4) 0.0841(3) 0.8435(3) 0.0257(11) Uani 1 1 d . . . O20 O 0.1959(3) 0.0205(2) 0.7934(3) 0.0334(8) Uani 1 1 d . . . C21 C 0.3473(4) 0.1022(3) 0.8641(3) 0.0219(10) Uani 1 1 d . . . N22 N 0.3848(3) 0.0969(2) 0.7762(3) 0.0223(9) Uani 1 1 d . . . C23 C 0.4890(4) 0.1037(3) 0.7858(3) 0.0227(10) Uani 1 1 d . . . C24 C 0.5598(4) 0.1130(3) 0.8834(3) 0.0235(10) Uani 1 1 d . . . H24A H 0.6336 0.1174 0.8878 0.028 Uiso 1 1 calc R . . C25 C 0.5204(4) 0.1158(3) 0.9734(4) 0.0273(11) Uani 1 1 d . . . H25A H 0.5671 0.1208 1.0413 0.033 Uiso 1 1 calc R . . C26 C 0.4124(4) 0.1114(3) 0.9645(3) 0.0268(11) Uani 1 1 d . . . H26A H 0.3836 0.1145 1.0255 0.032 Uiso 1 1 calc R . . C27 C 0.5241(4) 0.0921(3) 0.6835(3) 0.0229(10) Uani 1 1 d . . . O28 O 0.4962(3) 0.0280(2) 0.6299(2) 0.0292(8) Uani 1 1 d . . . N29 N 0.5853(3) 0.1512(2) 0.6528(3) 0.0230(9) Uani 1 1 d . . . C30 C 0.6336(4) 0.1317(3) 0.5638(4) 0.0348(13) Uani 1 1 d . . . H30A H 0.6082 0.0766 0.5337 0.052 Uiso 1 1 calc R . . H30B H 0.7106 0.1301 0.5889 0.052 Uiso 1 1 calc R . . H30C H 0.6141 0.1755 0.5092 0.052 Uiso 1 1 calc R . . C31 C 0.6120(4) 0.2288(3) 0.7082(3) 0.0218(10) Uani 1 1 d . . . C32 C 0.5336(4) 0.2829(3) 0.7268(3) 0.0240(11) Uani 1 1 d . . . H32A H 0.4610 0.2688 0.7031 0.029 Uiso 1 1 calc R . . C33 C 0.5640(4) 0.3574(3) 0.7805(3) 0.0251(11) Uani 1 1 d . . . H33A H 0.5106 0.3938 0.7943 0.030 Uiso 1 1 calc R . . N34 N 0.6654(3) 0.3812(2) 0.8145(3) 0.0235(9) Uani 1 1 d . . . C35 C 0.7394(4) 0.3283(3) 0.7937(3) 0.0264(11) Uani 1 1 d . . . H35A H 0.8115 0.3443 0.8163 0.032 Uiso 1 1 calc R . . C36 C 0.7167(4) 0.2531(3) 0.7419(3) 0.0255(11) Uani 1 1 d . . . H36A H 0.7717 0.2179 0.7292 0.031 Uiso 1 1 calc R . . B40 B 0.2272(5) 0.0280(4) 1.1578(5) 0.0409(16) Uani 1 1 d . . . F41 F 0.3027(3) 0.0901(3) 1.1903(3) 0.0665(10) Uani 1 1 d . . . F42 F 0.1290(3) 0.0605(2) 1.1542(3) 0.0685(11) Uani 1 1 d . . . F43 F 0.2323(3) 0.0022(2) 1.0556(3) 0.0607(10) Uani 1 1 d . . . F44 F 0.2469(3) -0.0402(2) 1.2256(3) 0.0679(11) Uani 1 1 d . . . O51 O -0.0805(8) 0.0559(7) 0.4555(8) 0.080(3) Uiso 0.50 1 d PD A -1 C52 C -0.0569(9) 0.0459(7) 0.5617(8) 0.038(3) Uiso 0.50 1 d PD A -1 H52A H -0.1220 0.0411 0.5886 0.045 Uiso 0.50 1 calc PR A -1 H52B H -0.0148 0.0944 0.5970 0.045 Uiso 0.50 1 calc PR A -1 C53 C 0.0086(9) -0.0374(8) 0.5819(8) 0.042(3) Uiso 0.50 1 d PD A -1 H53A H -0.0342 -0.0831 0.6035 0.050 Uiso 0.50 1 calc PR A -1 H53B H 0.0725 -0.0289 0.6395 0.050 Uiso 0.50 1 calc PR A -1 C54 C 0.0413(11) -0.0626(8) 0.4755(11) 0.053(4) Uiso 0.50 1 d PD A -1 H54A H 0.1183 -0.0713 0.4856 0.064 Uiso 0.50 1 calc PR A -1 H54B H 0.0024 -0.1127 0.4408 0.064 Uiso 0.50 1 calc PR A -1 C55 C 0.0051(4) 0.0165(3) 0.4195(4) 0.177(16) Uiso 0.50 1 d PD A -1 H55A H 0.0651 0.0566 0.4296 0.212 Uiso 0.50 1 calc PR A -1 H55B H -0.0183 0.0047 0.3427 0.212 Uiso 0.50 1 calc PR A -1 C60 C 0.9114(4) 0.1484(3) 0.1119(4) 0.0369(13) Uani 1 1 d RD . . H60A H 0.9607 0.1097 0.0874 0.044 Uiso 1 1 calc R . . H60B H 0.8600 0.1134 0.1389 0.044 Uiso 1 1 calc R . . Cl61 Cl 0.84409(13) 0.20983(11) 0.00527(12) 0.0570(4) Uani 1 1 d D . . Cl62 Cl 0.98249(11) 0.21240(11) 0.21519(11) 0.0542(4) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag 0.0360(2) 0.0176(2) 0.0279(2) -0.00167(15) 0.00825(16) -0.00144(17) N11 0.037(3) 0.020(2) 0.028(2) -0.0034(17) 0.0092(18) 0.0019(19) C12 0.032(3) 0.026(3) 0.030(3) 0.001(2) 0.008(2) -0.003(2) C13 0.032(3) 0.022(3) 0.028(3) -0.001(2) 0.008(2) -0.001(2) C14 0.022(3) 0.020(3) 0.025(2) -0.0025(19) 0.007(2) 0.001(2) C15 0.029(3) 0.021(3) 0.032(3) 0.001(2) 0.013(2) -0.005(2) C16 0.035(3) 0.031(3) 0.026(3) -0.006(2) 0.013(2) -0.002(2) N17 0.024(2) 0.022(2) 0.031(2) -0.0033(17) 0.0100(17) -0.0021(18) C18 0.027(3) 0.030(3) 0.044(3) -0.010(2) 0.013(2) -0.005(2) C19 0.033(3) 0.023(3) 0.025(2) -0.002(2) 0.016(2) -0.001(2) O20 0.031(2) 0.031(2) 0.042(2) -0.0185(16) 0.0166(16) -0.0100(16) C21 0.027(3) 0.016(2) 0.026(2) -0.0062(19) 0.013(2) -0.004(2) N22 0.029(2) 0.016(2) 0.026(2) -0.0012(16) 0.0142(17) 0.0012(17) C23 0.031(3) 0.015(2) 0.026(2) -0.0001(19) 0.014(2) 0.001(2) C24 0.025(3) 0.019(2) 0.028(3) 0.0004(19) 0.010(2) 0.004(2) C25 0.030(3) 0.032(3) 0.020(2) 0.000(2) 0.005(2) 0.003(2) C26 0.035(3) 0.025(3) 0.025(3) -0.002(2) 0.015(2) -0.002(2) C27 0.023(3) 0.020(3) 0.028(2) -0.001(2) 0.012(2) -0.003(2) O28 0.040(2) 0.0218(18) 0.0309(18) -0.0089(15) 0.0180(16) -0.0107(15) N29 0.029(2) 0.020(2) 0.024(2) -0.0030(16) 0.0140(17) -0.0018(17) C30 0.050(4) 0.032(3) 0.032(3) -0.010(2) 0.029(2) -0.010(3) C31 0.034(3) 0.013(2) 0.021(2) -0.0008(18) 0.013(2) -0.001(2) C32 0.027(3) 0.021(3) 0.025(2) 0.004(2) 0.009(2) 0.001(2) C33 0.033(3) 0.018(3) 0.028(3) 0.004(2) 0.014(2) 0.006(2) N34 0.031(2) 0.014(2) 0.028(2) 0.0019(16) 0.0134(18) 0.0000(18) C35 0.026(3) 0.024(3) 0.030(3) -0.001(2) 0.009(2) -0.003(2) C36 0.025(3) 0.024(3) 0.031(3) -0.002(2) 0.012(2) 0.002(2) B40 0.035(4) 0.040(4) 0.051(4) 0.010(3) 0.015(3) 0.015(3) F41 0.054(2) 0.082(3) 0.064(2) -0.006(2) 0.0156(18) -0.009(2) F42 0.042(2) 0.064(3) 0.107(3) 0.033(2) 0.033(2) 0.0243(19) F43 0.073(3) 0.063(3) 0.0442(19) 0.0048(16) 0.0105(17) 0.0140(19) F44 0.080(3) 0.062(2) 0.068(2) 0.033(2) 0.030(2) 0.029(2) C60 0.032(3) 0.038(3) 0.041(3) -0.004(2) 0.008(2) 0.001(2) Cl61 0.0581(10) 0.0612(11) 0.0510(9) 0.0071(8) 0.0108(7) 0.0202(8) Cl62 0.0381(9) 0.0757(11) 0.0504(9) -0.0172(8) 0.0134(7) -0.0072(8) _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 Ag N34 2.199(4) 3_667 ? Ag N11 2.216(4) . ? Ag N22 2.545(4) 4_566 ? N11 C12 1.340(6) . ? N11 C16 1.348(6) . ? C12 C13 1.386(6) . ? C12 H12A 0.9500 . ? C13 C14 1.383(6) . ? C13 H13A 0.9500 . ? C14 C15 1.387(6) . ? C14 N17 1.426(6) . ? C15 C16 1.380(6) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? N17 C19 1.351(6) . ? N17 C18 1.472(6) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 O20 1.223(5) . ? C19 C21 1.511(6) . ? C21 N22 1.340(5) . ? C21 C26 1.388(6) . ? N22 C23 1.336(6) . ? N22 Ag 2.544(4) 4_565 ? C23 C24 1.390(6) . ? C23 C27 1.509(6) . ? C24 C25 1.378(6) . ? C24 H24A 0.9500 . ? C25 C26 1.385(6) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 O28 1.235(5) . ? C27 N29 1.344(5) . ? N29 C31 1.423(5) . ? N29 C30 1.466(5) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C36 1.385(6) . ? C31 C32 1.394(6) . ? C32 C33 1.379(6) . ? C32 H32A 0.9500 . ? C33 N34 1.344(6) . ? C33 H33A 0.9500 . ? N34 C35 1.349(6) . ? N34 Ag 2.199(4) 3_667 ? C35 C36 1.363(6) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? B40 F42 1.367(7) . ? B40 F44 1.377(7) . ? B40 F41 1.385(8) . ? B40 F43 1.401(7) . ? O51 C52 1.348(12) . ? O51 C55 1.442(10) . ? C52 C53 1.558(14) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.583(14) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.468(12) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C60 Cl61 1.751(5) . ? C60 Cl62 1.761(5) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N34 Ag N11 170.32(13) 3_667 . ? N34 Ag N22 99.03(12) 3_667 4_566 ? N11 Ag N22 89.89(12) . 4_566 ? C12 N11 C16 117.1(4) . . ? C12 N11 Ag 126.6(3) . . ? C16 N11 Ag 116.1(3) . . ? N11 C12 C13 122.7(4) . . ? N11 C12 H12A 118.7 . . ? C13 C12 H12A 118.7 . . ? C14 C13 C12 119.8(4) . . ? C14 C13 H13A 120.1 . . ? C12 C13 H13A 120.1 . . ? C13 C14 C15 118.0(4) . . ? C13 C14 N17 122.5(4) . . ? C15 C14 N17 119.4(4) . . ? C16 C15 C14 118.9(4) . . ? C16 C15 H15A 120.6 . . ? C14 C15 H15A 120.6 . . ? N11 C16 C15 123.6(4) . . ? N11 C16 H16A 118.2 . . ? C15 C16 H16A 118.2 . . ? C19 N17 C14 125.0(4) . . ? C19 N17 C18 117.2(4) . . ? C14 N17 C18 117.7(4) . . ? N17 C18 H18A 109.5 . . ? N17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O20 C19 N17 121.6(4) . . ? O20 C19 C21 118.6(4) . . ? N17 C19 C21 119.8(4) . . ? N22 C21 C26 122.7(4) . . ? N22 C21 C19 112.7(4) . . ? C26 C21 C19 124.0(4) . . ? C23 N22 C21 118.3(4) . . ? C23 N22 Ag 113.6(3) . 4_565 ? C21 N22 Ag 121.4(3) . 4_565 ? N22 C23 C24 122.7(4) . . ? N22 C23 C27 114.3(4) . . ? C24 C23 C27 122.7(4) . . ? C25 C24 C23 118.3(4) . . ? C25 C24 H24A 120.8 . . ? C23 C24 H24A 120.8 . . ? C24 C25 C26 119.7(4) . . ? C24 C25 H25A 120.2 . . ? C26 C25 H25A 120.2 . . ? C25 C26 C21 118.2(4) . . ? C25 C26 H26A 120.9 . . ? C21 C26 H26A 120.9 . . ? O28 C27 N29 121.4(4) . . ? O28 C27 C23 119.0(4) . . ? N29 C27 C23 119.6(4) . . ? C27 N29 C31 122.8(4) . . ? C27 N29 C30 118.4(4) . . ? C31 N29 C30 118.5(4) . . ? N29 C30 H30A 109.5 . . ? N29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? N29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C36 C31 C32 118.7(4) . . ? C36 C31 N29 120.5(4) . . ? C32 C31 N29 120.8(4) . . ? C33 C32 C31 118.3(4) . . ? C33 C32 H32A 120.9 . . ? C31 C32 H32A 120.9 . . ? N34 C33 C32 123.5(4) . . ? N34 C33 H33A 118.3 . . ? C32 C33 H33A 118.3 . . ? C33 N34 C35 116.8(4) . . ? C33 N34 Ag 121.3(3) . 3_667 ? C35 N34 Ag 121.3(3) . 3_667 ? N34 C35 C36 123.7(4) . . ? N34 C35 H35A 118.2 . . ? C36 C35 H35A 118.2 . . ? C35 C36 C31 118.9(4) . . ? C35 C36 H36A 120.5 . . ? C31 C36 H36A 120.5 . . ? F42 B40 F44 110.6(5) . . ? F42 B40 F41 109.6(5) . . ? F44 B40 F41 110.3(5) . . ? F42 B40 F43 108.8(5) . . ? F44 B40 F43 109.4(5) . . ? F41 B40 F43 108.0(5) . . ? C52 O51 C55 105.5(8) . . ? O51 C52 C53 105.0(8) . . ? O51 C52 H52A 110.8 . . ? C53 C52 H52A 110.8 . . ? O51 C52 H52B 110.8 . . ? C53 C52 H52B 110.8 . . ? H52A C52 H52B 108.8 . . ? C52 C53 C54 108.1(8) . . ? C52 C53 H53A 110.1 . . ? C54 C53 H53A 110.1 . . ? C52 C53 H53B 110.1 . . ? C54 C53 H53B 110.1 . . ? H53A C53 H53B 108.4 . . ? C55 C54 C53 95.5(8) . . ? C55 C54 H54A 112.6 . . ? C53 C54 H54A 112.6 . . ? C55 C54 H54B 112.6 . . ? C53 C54 H54B 112.6 . . ? H54A C54 H54B 110.1 . . ? O51 C55 C54 113.1(7) . . ? O51 C55 H55A 109.0 . . ? C54 C55 H55A 109.0 . . ? O51 C55 H55B 109.0 . . ? C54 C55 H55B 109.0 . . ? H55A C55 H55B 107.8 . . ? Cl61 C60 Cl62 111.2(3) . . ? Cl61 C60 H60A 109.4 . . ? Cl62 C60 H60A 109.4 . . ? Cl61 C60 H60B 109.4 . . ? Cl62 C60 H60B 109.4 . . ? H60A C60 H60B 108.0 . . ? 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 N34 Ag N11 C12 35.4(11) 3_667 . . . ? N22 Ag N11 C12 -121.9(4) 4_566 . . . ? N34 Ag N11 C16 -150.3(8) 3_667 . . . ? N22 Ag N11 C16 52.3(3) 4_566 . . . ? C16 N11 C12 C13 -0.6(7) . . . . ? Ag N11 C12 C13 173.6(3) . . . . ? N11 C12 C13 C14 0.4(7) . . . . ? C12 C13 C14 C15 0.0(7) . . . . ? C12 C13 C14 N17 176.7(4) . . . . ? C13 C14 C15 C16 -0.2(7) . . . . ? N17 C14 C15 C16 -177.0(4) . . . . ? C12 N11 C16 C15 0.3(7) . . . . ? Ag N11 C16 C15 -174.5(4) . . . . ? C14 C15 C16 N11 0.0(7) . . . . ? C13 C14 N17 C19 50.4(6) . . . . ? C15 C14 N17 C19 -132.9(5) . . . . ? C13 C14 N17 C18 -132.8(5) . . . . ? C15 C14 N17 C18 43.9(6) . . . . ? C14 N17 C19 O20 -172.4(4) . . . . ? C18 N17 C19 O20 10.8(7) . . . . ? C14 N17 C19 C21 9.1(7) . . . . ? C18 N17 C19 C21 -167.7(4) . . . . ? O20 C19 C21 N22 49.3(6) . . . . ? N17 C19 C21 N22 -132.2(4) . . . . ? O20 C19 C21 C26 -122.0(5) . . . . ? N17 C19 C21 C26 56.6(6) . . . . ? C26 C21 N22 C23 -2.4(6) . . . . ? C19 C21 N22 C23 -173.8(4) . . . . ? C26 C21 N22 Ag 147.1(3) . . . 4_565 ? C19 C21 N22 Ag -24.3(5) . . . 4_565 ? C21 N22 C23 C24 2.3(6) . . . . ? Ag N22 C23 C24 -149.5(3) 4_565 . . . ? C21 N22 C23 C27 176.8(4) . . . . ? Ag N22 C23 C27 25.0(5) 4_565 . . . ? N22 C23 C24 C25 -0.4(7) . . . . ? C27 C23 C24 C25 -174.4(4) . . . . ? C23 C24 C25 C26 -1.6(7) . . . . ? C24 C25 C26 C21 1.5(7) . . . . ? N22 C21 C26 C25 0.5(7) . . . . ? C19 C21 C26 C25 171.0(4) . . . . ? N22 C23 C27 O28 -53.0(6) . . . . ? C24 C23 C27 O28 121.5(5) . . . . ? N22 C23 C27 N29 127.4(4) . . . . ? C24 C23 C27 N29 -58.1(6) . . . . ? O28 C27 N29 C31 174.9(4) . . . . ? C23 C27 N29 C31 -5.5(6) . . . . ? O28 C27 N29 C30 -10.2(7) . . . . ? C23 C27 N29 C30 169.4(4) . . . . ? C27 N29 C31 C36 126.4(5) . . . . ? C30 N29 C31 C36 -48.4(6) . . . . ? C27 N29 C31 C32 -55.4(6) . . . . ? C30 N29 C31 C32 129.7(5) . . . . ? C36 C31 C32 C33 -1.6(6) . . . . ? N29 C31 C32 C33 -179.8(4) . . . . ? C31 C32 C33 N34 1.1(6) . . . . ? C32 C33 N34 C35 0.1(6) . . . . ? C32 C33 N34 Ag 172.2(3) . . . 3_667 ? C33 N34 C35 C36 -0.7(6) . . . . ? Ag N34 C35 C36 -172.8(3) 3_667 . . . ? N34 C35 C36 C31 0.1(7) . . . . ? C32 C31 C36 C35 1.1(6) . . . . ? N29 C31 C36 C35 179.3(4) . . . . ? C55 O51 C52 C53 -29.3(12) . . . . ? O51 C52 C53 C54 12.8(15) . . . . ? C52 C53 C54 C55 8.8(13) . . . . ? C52 O51 C55 C54 39.9(10) . . . . ? C53 C54 C55 O51 -28.0(10) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.640 _refine_diff_density_min -0.623 _refine_diff_density_rms 0.102 data_complex_3 _database_code_depnum_ccdc_archive 'CCDC 279075' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C97 H98 Ag6 F18 N20 O31 S6' _chemical_formula_weight 3221.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 24.0395(4) _cell_length_b 14.8168(3) _cell_length_c 42.3734(6) _cell_angle_alpha 90.00 _cell_angle_beta 97.1210(10) _cell_angle_gamma 90.00 _cell_volume 14976.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 33140 _cell_measurement_theta_min 1.70 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6432 _exptl_absorpt_coefficient_mu 0.942 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6503 _exptl_absorpt_correction_T_max 0.8914 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 144811 _diffrn_reflns_av_R_equivalents 0.1210 _diffrn_reflns_av_sigmaI/netI 0.0750 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 3.40 _diffrn_reflns_theta_max 23.26 _reflns_number_total 20153 _reflns_number_gt 13618 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1474P)^2^+110.8496P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00152(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 20153 _refine_ls_number_parameters 1610 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1340 _refine_ls_R_factor_gt 0.1033 _refine_ls_wR_factor_ref 0.2887 _refine_ls_wR_factor_gt 0.2720 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_restrained_S_all 1.087 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 1.17127(4) 1.61165(8) 0.26811(3) 0.0516(3) Uani 1 1 d . . . Ag2 Ag 1.33102(4) 1.83679(8) 0.22656(3) 0.0508(3) Uani 1 1 d . . . Ag3 Ag 0.74829(4) 1.72375(7) -0.00209(2) 0.0486(3) Uani 1 1 d . . . Ag4 Ag 1.5000 1.5000 0.5000 0.0595(5) Uani 1 2 d S . . Ag5 Ag 1.0000 2.0000 0.0000 0.0638(5) Uani 1 2 d S . . Ag6 Ag 1.53616(4) 1.45955(7) 0.33702(2) 0.0433(3) Uani 1 1 d . . . Ag7 Ag 0.96468(4) 1.99782(7) 0.16376(2) 0.0430(3) Uani 1 1 d . . . N11 N 1.0948(5) 1.6888(8) 0.2586(3) 0.049(3) Uani 1 1 d . . . C12 C 1.0816(6) 1.7350(10) 0.2307(3) 0.048(4) Uani 1 1 d . . . H12A H 1.1061 1.7320 0.2148 0.058 Uiso 1 1 calc R . . C13 C 1.0320(6) 1.7872(9) 0.2250(3) 0.041(3) Uani 1 1 d . . . H13A H 1.0222 1.8178 0.2054 0.049 Uiso 1 1 calc R . . C14 C 0.9975(5) 1.7918(8) 0.2499(3) 0.039(3) Uani 1 1 d . . . C15 C 1.0140(5) 1.7473(8) 0.2770(3) 0.031(3) Uani 1 1 d . . . H15A H 0.9922 1.7508 0.2942 0.037 Uiso 1 1 calc R . . C16 C 1.0631(6) 1.6961(10) 0.2802(3) 0.051(4) Uani 1 1 d . . . H16A H 1.0733 1.6648 0.2996 0.061 Uiso 1 1 calc R . . N17 N 0.9499(4) 1.8474(7) 0.2459(3) 0.044(3) Uani 1 1 d . . . C18 C 0.8965(6) 1.8062(9) 0.2475(4) 0.058(4) Uani 1 1 d . . . H18A H 0.9019 1.7438 0.2549 0.087 Uiso 1 1 calc R . . H18B H 0.8749 1.8066 0.2263 0.087 Uiso 1 1 calc R . . H18C H 0.8762 1.8400 0.2623 0.087 Uiso 1 1 calc R . . C19 C 0.9491(7) 1.9393(13) 0.2355(3) 0.049(4) Uani 1 1 d . . . O20 O 0.9073(4) 1.9759(6) 0.2260(2) 0.046(2) Uani 1 1 d . . . N21 N 1.2610(4) 1.9222(7) 0.2080(3) 0.041(3) Uani 1 1 d . . . C22 C 1.2095(6) 1.8937(9) 0.2032(4) 0.045(4) Uani 1 1 d . . . H22A H 1.2024 1.8329 0.2086 0.054 Uiso 1 1 calc R . . C23 C 1.1643(5) 1.9460(8) 0.1906(3) 0.039(3) Uani 1 1 d . . . H23A H 1.1273 1.9226 0.1867 0.046 Uiso 1 1 calc R . . C24 C 1.1772(5) 2.0366(9) 0.1842(3) 0.036(3) Uani 1 1 d . . . C25 C 1.2305(5) 2.0671(8) 0.1900(3) 0.038(3) Uani 1 1 d . . . H25A H 1.2391 2.1286 0.1866 0.046 Uiso 1 1 calc R . . C26 C 1.2721(5) 2.0072(10) 0.2010(3) 0.038(3) Uani 1 1 d . . . H26A H 1.3100 2.0271 0.2037 0.046 Uiso 1 1 calc R . . N27 N 1.1323(4) 2.0968(6) 0.1719(2) 0.031(2) Uani 1 1 d . . . C28 C 1.1402(6) 2.1446(11) 0.1422(3) 0.050(4) Uani 1 1 d . . . H28A H 1.1078 2.1835 0.1358 0.075 Uiso 1 1 calc R . . H28B H 1.1438 2.1004 0.1253 0.075 Uiso 1 1 calc R . . H28C H 1.1742 2.1815 0.1456 0.075 Uiso 1 1 calc R . . C29 C 1.0806(5) 2.0974(8) 0.1801(3) 0.035(3) Uani 1 1 d . . . O30 O 1.0423(3) 2.1360(6) 0.16491(19) 0.038(2) Uani 1 1 d . . . N31 N 0.8083(4) 1.7122(7) 0.0390(2) 0.044(3) Uani 1 1 d . . . C32 C 0.8040(5) 1.6500(9) 0.0628(3) 0.047(3) Uani 1 1 d . . . H32A H 0.7792 1.6006 0.0580 0.057 Uiso 1 1 calc R . . C33 C 0.8321(6) 1.6541(9) 0.0922(3) 0.044(3) Uani 1 1 d . . . H33A H 0.8293 1.6068 0.1070 0.053 Uiso 1 1 calc R . . C34 C 0.8665(5) 1.7317(9) 0.1007(3) 0.041(3) Uani 1 1 d . . . C35 C 0.8755(5) 1.7915(11) 0.0774(3) 0.048(4) Uani 1 1 d . . . H35A H 0.9012 1.8398 0.0823 0.058 Uiso 1 1 calc R . . C36 C 0.8479(6) 1.7832(10) 0.0465(3) 0.054(4) Uani 1 1 d . . . H36A H 0.8554 1.8248 0.0305 0.064 Uiso 1 1 calc R . . N37 N 0.8931(4) 1.7410(7) 0.1316(2) 0.035(3) Uani 1 1 d . . . C38 C 0.9279(6) 1.6645(9) 0.1461(3) 0.055(4) Uani 1 1 d . . . H38A H 0.9438 1.6808 0.1678 0.082 Uiso 1 1 calc R . . H38B H 0.9584 1.6521 0.1334 0.082 Uiso 1 1 calc R . . H38C H 0.9045 1.6106 0.1468 0.082 Uiso 1 1 calc R . . C39 C 0.8963(6) 1.8189(9) 0.1477(3) 0.041(3) Uani 1 1 d . . . O40 O 0.9289(4) 1.8313(6) 0.17181(18) 0.045(2) Uani 1 1 d . . . N41 N 1.5311(5) 1.4425(10) 0.4586(3) 0.062(4) Uani 1 1 d . . . C42 C 1.5860(6) 1.4339(11) 0.4579(3) 0.057(4) Uani 1 1 d . . . H42A H 1.6113 1.4603 0.4744 0.069 Uiso 1 1 calc R . . C43 C 1.6067(6) 1.3874(12) 0.4338(4) 0.058(4) Uani 1 1 d . . . H43A H 1.6461 1.3834 0.4336 0.070 Uiso 1 1 calc R . . C44 C 1.5705(6) 1.3457(10) 0.4096(3) 0.044(3) Uani 1 1 d . . . C45 C 1.5147(6) 1.3594(9) 0.4100(3) 0.044(3) Uani 1 1 d . . . H45A H 1.4888 1.3387 0.3928 0.053 Uiso 1 1 calc R . . C46 C 1.4956(7) 1.4027(13) 0.4351(3) 0.059(5) Uani 1 1 d . . . H46A H 1.4564 1.4051 0.4361 0.071 Uiso 1 1 calc R . . N47 N 1.5905(5) 1.2967(8) 0.3837(3) 0.050(3) Uani 1 1 d . . . C48 C 1.5607(7) 1.2080(9) 0.3782(4) 0.059(4) Uani 1 1 d . . . H48A H 1.5751 1.1762 0.3606 0.089 Uiso 1 1 calc R . . H48B H 1.5204 1.2187 0.3728 0.089 Uiso 1 1 calc R . . H48C H 1.5672 1.1712 0.3975 0.089 Uiso 1 1 calc R . . C49 C 1.6327(6) 1.3199(10) 0.3682(3) 0.044(4) Uani 1 1 d . . . O50 O 1.6540(5) 1.2696(8) 0.3502(2) 0.061(3) Uani 1 1 d . . . N51 N 0.9668(5) 2.0340(9) 0.0427(2) 0.054(3) Uani 1 1 d . . . C52 C 1.0033(7) 2.0672(11) 0.0676(4) 0.050(4) Uani 1 1 d . . . H52A H 1.0425 2.0597 0.0675 0.060 Uiso 1 1 calc R . . C53 C 0.9837(6) 2.1110(10) 0.0926(3) 0.048(4) Uani 1 1 d . . . H53A H 1.0097 2.1373 0.1086 0.058 Uiso 1 1 calc R . . C54 C 0.9287(6) 2.1173(10) 0.0947(4) 0.048(4) Uani 1 1 d . . . C55 C 0.8891(7) 2.0874(10) 0.0700(3) 0.050(4) Uani 1 1 d . . . H55A H 0.8498 2.0944 0.0700 0.059 Uiso 1 1 calc R . . C56 C 0.9133(6) 2.0462(10) 0.0457(3) 0.053(4) Uani 1 1 d . . . H56A H 0.8876 2.0236 0.0286 0.064 Uiso 1 1 calc R . . N57 N 0.9090(5) 2.1690(7) 0.1200(3) 0.045(3) Uani 1 1 d . . . C58 C 0.9340(6) 2.2594(11) 0.1278(4) 0.064(4) Uani 1 1 d . . . H58A H 0.9166 2.2861 0.1453 0.095 Uiso 1 1 calc R . . H58B H 0.9273 2.2986 0.1091 0.095 Uiso 1 1 calc R . . H58C H 0.9744 2.2531 0.1341 0.095 Uiso 1 1 calc R . . C59 C 0.8664(7) 2.1427(10) 0.1357(3) 0.047(4) Uani 1 1 d . . . O60 O 0.8464(4) 2.1925(8) 0.1561(2) 0.056(3) Uani 1 1 d . . . N61 N 1.4791(4) 1.4390(7) 0.2903(2) 0.037(2) Uani 1 1 d . . . C62 C 1.4306(5) 1.3948(8) 0.2906(3) 0.036(3) Uani 1 1 d . . . C63 C 1.3960(5) 1.3818(9) 0.2618(3) 0.042(3) Uani 1 1 d . . . H63A H 1.3620 1.3493 0.2621 0.051 Uiso 1 1 calc R . . C64 C 1.4092(5) 1.4141(9) 0.2330(3) 0.040(3) Uani 1 1 d . . . H64A H 1.3855 1.4051 0.2136 0.048 Uiso 1 1 calc R . . C65 C 1.4600(5) 1.4610(8) 0.2347(3) 0.036(3) Uani 1 1 d . . . H65A H 1.4720 1.4842 0.2157 0.043 Uiso 1 1 calc R . . C66 C 1.4927(6) 1.4741(10) 0.2631(3) 0.040(4) Uani 1 1 d . . . N71 N 1.0208(4) 2.0132(6) 0.2109(2) 0.030(2) Uani 1 1 d . . . C72 C 1.0698(5) 2.0537(8) 0.2110(3) 0.031(3) Uani 1 1 d . . . C73 C 1.1056(5) 2.0675(8) 0.2400(2) 0.038(3) Uani 1 1 d . . . H73A H 1.1403 2.0980 0.2399 0.045 Uiso 1 1 calc R . . C74 C 1.0888(5) 2.0357(9) 0.2686(3) 0.042(3) Uani 1 1 d . . . H74A H 1.1111 2.0452 0.2884 0.051 Uiso 1 1 calc R . . C75 C 1.0386(5) 1.9900(10) 0.2667(3) 0.046(3) Uani 1 1 d . . . H75A H 1.0257 1.9665 0.2853 0.055 Uiso 1 1 calc R . . C76 C 1.0086(6) 1.9792(9) 0.2386(3) 0.038(3) Uani 1 1 d . . . N81 N 1.4037(5) 1.7557(7) 0.2378(3) 0.042(3) Uani 1 1 d . . . C82 C 1.4196(5) 1.7147(8) 0.2645(3) 0.038(3) Uani 1 1 d . . . H82A H 1.3959 1.7189 0.2808 0.046 Uiso 1 1 calc R . . C83 C 1.4704(6) 1.6633(8) 0.2712(3) 0.038(3) Uani 1 1 d . . . H83A H 1.4798 1.6363 0.2915 0.045 Uiso 1 1 calc R . . C84 C 1.5032(6) 1.6542(9) 0.2494(4) 0.051(4) Uani 1 1 d . . . C85 C 1.4873(5) 1.6975(10) 0.2194(3) 0.042(3) Uani 1 1 d . . . H85A H 1.5094 1.6891 0.2025 0.051 Uiso 1 1 calc R . . C86 C 1.4413(6) 1.7504(9) 0.2150(3) 0.049(4) Uani 1 1 d . . . H86A H 1.4341 1.7848 0.1961 0.059 Uiso 1 1 calc R . . N87 N 1.5518(4) 1.6011(6) 0.2525(2) 0.031(2) Uani 1 1 d . . . C88 C 1.6055(6) 1.6415(9) 0.2484(3) 0.047(3) Uani 1 1 d . . . H88A H 1.6349 1.5953 0.2513 0.070 Uiso 1 1 calc R . . H88B H 1.6141 1.6895 0.2642 0.070 Uiso 1 1 calc R . . H88C H 1.6038 1.6670 0.2270 0.070 Uiso 1 1 calc R . . C89 C 1.5506(6) 1.5184(10) 0.2649(3) 0.040(3) Uani 1 1 d . . . O90 O 1.5944(4) 1.4748(6) 0.2750(2) 0.044(2) Uani 1 1 d . . . N91 N 1.2386(4) 1.5307(7) 0.2890(3) 0.039(3) Uani 1 1 d . . . C92 C 1.2917(6) 1.5584(11) 0.2957(3) 0.045(4) Uani 1 1 d . . . H92A H 1.3000 1.6193 0.2910 0.054 Uiso 1 1 calc R . . C93 C 1.3353(5) 1.5043(9) 0.3089(3) 0.042(3) Uani 1 1 d . . . H93A H 1.3723 1.5277 0.3131 0.050 Uiso 1 1 calc R . . C94 C 1.3243(5) 1.4175(8) 0.3156(2) 0.033(3) Uani 1 1 d . . . C95 C 1.2683(6) 1.3854(10) 0.3092(3) 0.048(3) Uani 1 1 d . . . H95A H 1.2588 1.3248 0.3136 0.057 Uiso 1 1 calc R . . C96 C 1.2301(5) 1.4441(10) 0.2968(3) 0.035(3) Uani 1 1 d . . . H96A H 1.1926 1.4228 0.2931 0.042 Uiso 1 1 calc R . . N97 N 1.3674(4) 1.3558(7) 0.3293(2) 0.031(2) Uani 1 1 d . . . C98 C 1.3611(6) 1.3102(11) 0.3595(3) 0.052(4) Uani 1 1 d . . . H98A H 1.3936 1.2710 0.3656 0.078 Uiso 1 1 calc R . . H98B H 1.3269 1.2737 0.3570 0.078 Uiso 1 1 calc R . . H98C H 1.3588 1.3554 0.3762 0.078 Uiso 1 1 calc R . . C99 C 1.4206(5) 1.3600(9) 0.3208(3) 0.037(3) Uani 1 1 d . . . O100 O 1.4589(4) 1.3195(7) 0.3382(2) 0.052(2) Uani 1 1 d . . . N101 N 1.6888(5) 1.7738(8) 0.4569(2) 0.051(3) Uani 1 1 d . . . C102 C 1.6927(7) 1.8268(10) 0.4314(3) 0.052(4) Uani 1 1 d . . . H10B H 1.7159 1.8787 0.4349 0.063 Uiso 1 1 calc R . . C103 C 1.6670(7) 1.8142(11) 0.4007(3) 0.061(4) Uani 1 1 d . . . H10C H 1.6735 1.8544 0.3841 0.073 Uiso 1 1 calc R . . C104 C 1.6303(6) 1.7392(10) 0.3948(3) 0.048(3) Uani 1 1 d . . . C105 C 1.6235(6) 1.6844(9) 0.4214(3) 0.044(3) Uani 1 1 d . . . H10D H 1.5990 1.6339 0.4190 0.052 Uiso 1 1 calc R . . C106 C 1.6511(6) 1.7032(9) 0.4501(3) 0.046(3) Uani 1 1 d . . . H10E H 1.6445 1.6649 0.4672 0.055 Uiso 1 1 calc R . . N107 N 1.6051(4) 1.7209(7) 0.3648(2) 0.041(3) Uani 1 1 d . . . C108 C 1.5716(6) 1.7983(10) 0.3477(3) 0.050(4) Uani 1 1 d . . . H10F H 1.5552 1.7782 0.3266 0.075 Uiso 1 1 calc R . . H10G H 1.5965 1.8497 0.3456 0.075 Uiso 1 1 calc R . . H10H H 1.5415 1.8165 0.3601 0.075 Uiso 1 1 calc R . . C109 C 1.6028(5) 1.6385(10) 0.3517(3) 0.038(3) Uani 1 1 d . . . O110 O 1.5719(4) 1.6224(6) 0.3269(2) 0.045(2) Uani 1 1 d . . . N111 N 1.6223(4) 1.4809(8) 0.3638(2) 0.043(3) Uani 1 1 d . . . C112 C 1.6441(5) 1.5700(10) 0.3656(3) 0.040(3) Uani 1 1 d . . . C113 C 1.6992(6) 1.5836(11) 0.3768(3) 0.051(4) Uani 1 1 d . . . H11A H 1.7135 1.6433 0.3786 0.061 Uiso 1 1 calc R . . C114 C 1.7333(6) 1.5138(10) 0.3853(3) 0.050(4) Uani 1 1 d . . . H11B H 1.7715 1.5251 0.3927 0.060 Uiso 1 1 calc R . . C115 C 1.7142(5) 1.4263(10) 0.3835(3) 0.045(3) Uani 1 1 d . . . H11C H 1.7382 1.3764 0.3890 0.054 Uiso 1 1 calc R . . C116 C 1.6566(6) 1.4157(9) 0.3728(3) 0.037(3) Uani 1 1 d . . . N121 N 0.8788(4) 1.9761(8) 0.1383(2) 0.041(3) Uani 1 1 d . . . C122 C 0.8429(6) 2.0505(10) 0.1314(3) 0.036(3) Uani 1 1 d . . . C123 C 0.7863(6) 2.0345(13) 0.1204(3) 0.055(4) Uani 1 1 d . . . H12B H 0.7629 2.0846 0.1140 0.066 Uiso 1 1 calc R . . C124 C 0.7640(6) 1.9518(10) 0.1186(3) 0.042(3) Uani 1 1 d . . . H12C H 0.7249 1.9428 0.1127 0.050 Uiso 1 1 calc R . . C125 C 0.8005(5) 1.8790(10) 0.1256(3) 0.041(3) Uani 1 1 d . . . H12D H 0.7872 1.8187 0.1235 0.049 Uiso 1 1 calc R . . C126 C 0.8565(6) 1.8965(9) 0.1359(3) 0.040(3) Uani 1 1 d . . . O221 O 1.4519(4) 1.5217(6) 0.3598(2) 0.055(3) Uani 1 1 d . . . O222 O 1.4999(5) 1.6513(9) 0.3867(3) 0.072(4) Uani 1 1 d . . . O223 O 1.4287(5) 1.6724(8) 0.3416(3) 0.066(3) Uani 1 1 d . . . S224 S 1.45053(16) 1.6168(3) 0.36765(9) 0.0474(9) Uani 1 1 d . . . C225 C 1.3967(6) 1.6222(11) 0.3944(4) 0.054(4) Uani 1 1 d . . . F226 F 1.4128(5) 1.5814(8) 0.4221(2) 0.069(3) Uani 1 1 d . . . F227 F 1.3498(4) 1.5853(8) 0.3817(2) 0.090(3) Uani 1 1 d . . . F228 F 1.3874(4) 1.7094(7) 0.4024(2) 0.079(3) Uani 1 1 d . . . O231 O 1.0465(4) 1.9333(7) 0.1401(3) 0.070(3) Uani 1 1 d . . . O232 O 1.0010(5) 1.8139(10) 0.1095(3) 0.078(4) Uani 1 1 d . . . O233 O 1.0696(5) 1.7839(8) 0.1554(2) 0.070(3) Uani 1 1 d . . . S234 S 1.04892(16) 1.8410(3) 0.12989(9) 0.0493(10) Uani 1 1 d . . . C235 C 1.1032(8) 1.8410(15) 0.1051(5) 0.083(6) Uani 1 1 d . . . F236 F 1.1508(4) 1.8774(8) 0.1173(3) 0.091(3) Uani 1 1 d . . . F237 F 1.1132(4) 1.7608(7) 0.0938(2) 0.085(3) Uani 1 1 d . . . F238 F 1.0869(7) 1.8909(9) 0.0770(3) 0.090(4) Uani 1 1 d . . . O201 O 0.6810(7) 1.8225(10) 0.0271(3) 0.118(5) Uani 1 1 d . . . O202 O 0.6063(4) 1.9272(8) 0.0178(2) 0.065(3) Uani 1 1 d . . . O203 O 0.6533(5) 1.9035(8) 0.0710(2) 0.061(3) Uani 1 1 d . . . S204 S 0.65596(15) 1.9013(3) 0.03759(8) 0.0561(10) Uani 1 1 d . . . C205 C 0.7066(8) 1.9860(14) 0.0309(4) 0.077(5) Uani 1 1 d . . . F206 F 0.7113(4) 1.9987(8) 0.00082(16) 0.094(5) Uani 1 1 d . . . F207 F 0.7563(5) 1.9660(11) 0.0446(3) 0.121(5) Uani 1 1 d . . . F208 F 0.6947(8) 2.0608(10) 0.0439(4) 0.153(6) Uani 1 1 d . . . O211 O 0.9008(5) 1.6063(8) 0.4836(2) 0.076(3) Uani 1 1 d . . . O212 O 0.8000(5) 1.6324(9) 0.4737(3) 0.083(4) Uani 1 1 d . . . O213 O 0.8509(5) 1.5685(11) 0.4315(3) 0.085(5) Uani 1 1 d . . . S214 S 0.85225(16) 1.6217(3) 0.46014(8) 0.0596(10) Uani 1 1 d . . . C215 C 0.8627(9) 1.7313(16) 0.4476(4) 0.096(7) Uani 1 1 d . . . F216 F 0.8655(6) 1.7911(8) 0.4690(3) 0.125(4) Uani 1 1 d . . . F217 F 0.8228(8) 1.7574(12) 0.4234(4) 0.144(6) Uani 1 1 d . . . F218 F 0.9125(5) 1.7368(8) 0.4318(3) 0.105(4) Uani 1 1 d . . . O241 O 1.1924(8) 1.1821(13) 0.2998(4) 0.148(9) Uani 1 1 d . . . O242 O 1.2443(6) 1.1830(10) 0.3505(3) 0.093(4) Uani 1 1 d . . . O243 O 1.1911(4) 1.0489(7) 0.3324(2) 0.058(3) Uani 1 1 d . . . S244 S 1.22009(19) 1.1287(3) 0.32529(10) 0.0619(11) Uani 1 1 d . . . C245 C 1.2728(12) 1.0989(18) 0.3039(7) 0.120(11) Uani 1 1 d . . . F246 F 1.2564(10) 1.0498(13) 0.2777(4) 0.210(11) Uani 1 1 d . . . F247 F 1.3037(5) 1.1650(8) 0.2964(4) 0.125(6) Uani 1 1 d . . . F248 F 1.3073(7) 1.0412(14) 0.3225(9) 0.281(19) Uani 1 1 d . . . O251 O 0.2527(7) 1.2700(10) 0.1535(3) 0.125(7) Uani 1 1 d . . . O252 O 0.3085(5) 1.4007(7) 0.1707(2) 0.069(3) Uani 1 1 d . . . O253 O 0.3067(10) 1.2716(16) 0.2047(8) 0.31(2) Uani 1 1 d . . . S254 S 0.27904(19) 1.3242(3) 0.17798(11) 0.0681(12) Uani 1 1 d . . . C255 C 0.2286(15) 1.354(2) 0.2013(10) 0.164(17) Uani 1 1 d . . . F256 F 0.2530(14) 1.3968(16) 0.2279(6) 0.260(15) Uani 1 1 d . . . F257 F 0.1977(7) 1.4196(13) 0.1877(10) 0.275(19) Uani 1 1 d . . . F258 F 0.1938(7) 1.2881(12) 0.2051(5) 0.177(9) Uani 1 1 d . . . C301 C 0.4487(14) 0.9621(19) 0.3742(5) 0.145(11) Uani 1 1 d D . . H30A H 0.4647 1.0134 0.3868 0.217 Uiso 1 1 calc R . . H30B H 0.4725 0.9089 0.3789 0.217 Uiso 1 1 calc R . . H30C H 0.4109 0.9495 0.3795 0.217 Uiso 1 1 calc R . . C302 C 0.4458(12) 0.983(2) 0.3404(5) 0.166(16) Uani 1 1 d D . . C303 C 0.4272(12) 0.911(2) 0.3161(6) 0.139(11) Uani 1 1 d D . . H30D H 0.4273 0.9363 0.2947 0.209 Uiso 1 1 calc R . . H30E H 0.3893 0.8914 0.3189 0.209 Uiso 1 1 calc R . . H30F H 0.4531 0.8602 0.3190 0.209 Uiso 1 1 calc R . . O304 O 0.4681(13) 1.0305(14) 0.3251(6) 0.190(13) Uani 1 1 d D . . C311 C 1.2890(10) 1.808(2) 0.4343(9) 0.168(16) Uani 1 1 d D . . H31A H 1.2974 1.7446 0.4395 0.252 Uiso 1 1 calc R . . H31B H 1.2933 1.8438 0.4539 0.252 Uiso 1 1 calc R . . H31C H 1.3149 1.8303 0.4200 0.252 Uiso 1 1 calc R . . C312 C 1.2298(11) 1.816(2) 0.4184(6) 0.148(15) Uani 1 1 d D . . C313 C 1.1953(12) 1.8955(18) 0.4043(8) 0.160(12) Uani 1 1 d D . . H31D H 1.1560 1.8771 0.3992 0.241 Uiso 1 1 calc R . . H31E H 1.2097 1.9156 0.3848 0.241 Uiso 1 1 calc R . . H31F H 1.1979 1.9452 0.4197 0.241 Uiso 1 1 calc R . . O314 O 1.2084(14) 1.7455(17) 0.4185(6) 0.230(17) Uani 1 1 d D . . C321 C 1.2762(9) 1.7928(15) 0.3342(4) 0.093(7) Uani 1 1 d D . . H32B H 1.3136 1.7656 0.3374 0.140 Uiso 1 1 calc R . . H32C H 1.2495 1.7529 0.3429 0.140 Uiso 1 1 calc R . . H32D H 1.2771 1.8513 0.3450 0.140 Uiso 1 1 calc R . . C322 C 1.2585(7) 1.8060(11) 0.2993(4) 0.062(5) Uani 1 1 d D . . C323 C 1.2021(7) 1.8472(11) 0.2921(4) 0.067(5) Uani 1 1 d D . . H32E H 1.1921 1.8510 0.2690 0.100 Uiso 1 1 calc R . . H32F H 1.2025 1.9080 0.3013 0.100 Uiso 1 1 calc R . . H32G H 1.1745 1.8100 0.3013 0.100 Uiso 1 1 calc R . . O324 O 1.2862(7) 1.7824(8) 0.2798(3) 0.093(4) Uani 1 1 d D . . C331 C 1.0767(11) 1.5401(15) 0.1764(6) 0.117(9) Uani 1 1 d D . . H33B H 1.0600 1.5455 0.1962 0.175 Uiso 1 1 calc R . . H33C H 1.0674 1.5936 0.1632 0.175 Uiso 1 1 calc R . . H33D H 1.1176 1.5352 0.1813 0.175 Uiso 1 1 calc R . . C332 C 1.0547(11) 1.4590(18) 0.1591(5) 0.130(11) Uani 1 1 d D . . C333 C 1.0720(15) 1.433(3) 0.1281(6) 0.217(19) Uani 1 1 d D . . H33E H 1.0534 1.3769 0.1208 0.325 Uiso 1 1 calc R . . H33F H 1.1128 1.4247 0.1304 0.325 Uiso 1 1 calc R . . H33G H 1.0615 1.4811 0.1126 0.325 Uiso 1 1 calc R . . O334 O 1.0310(14) 1.4075(16) 0.1721(6) 0.218(15) Uani 1 1 d D . . C341 C 0.7821(10) 1.1520(15) 0.3412(4) 0.104(8) Uani 1 1 d D . . H34A H 0.8203 1.1763 0.3444 0.156 Uiso 1 1 calc R . . H34B H 0.7816 1.0921 0.3510 0.156 Uiso 1 1 calc R . . H34C H 0.7569 1.1924 0.3511 0.156 Uiso 1 1 calc R . . C342 C 0.7631(7) 1.1450(11) 0.3072(5) 0.075(6) Uani 1 1 d D . . C343 C 0.7055(7) 1.1076(13) 0.2987(4) 0.071(5) Uani 1 1 d D . . H34D H 0.6970 1.1038 0.2756 0.106 Uiso 1 1 calc R . . H34E H 0.6782 1.1472 0.3072 0.106 Uiso 1 1 calc R . . H34F H 0.7035 1.0472 0.3080 0.106 Uiso 1 1 calc R . . O344 O 0.7961(6) 1.1592(10) 0.2896(3) 0.091(4) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0368(6) 0.0468(7) 0.0674(8) 0.0057(5) -0.0082(5) 0.0049(5) Ag2 0.0361(6) 0.0457(7) 0.0674(7) 0.0051(5) -0.0057(5) 0.0056(5) Ag3 0.0470(6) 0.0623(7) 0.0339(5) 0.0000(4) -0.0055(4) 0.0038(5) Ag4 0.0533(10) 0.0821(12) 0.0444(9) -0.0128(8) 0.0111(7) -0.0044(8) Ag5 0.0622(11) 0.0923(14) 0.0399(9) -0.0030(8) 0.0180(8) -0.0016(9) Ag6 0.0335(5) 0.0540(7) 0.0400(6) -0.0009(4) -0.0050(4) -0.0014(4) Ag7 0.0341(5) 0.0536(7) 0.0390(6) -0.0002(4) -0.0049(4) -0.0006(4) N11 0.057(8) 0.051(8) 0.037(6) -0.005(5) -0.007(6) 0.023(6) C12 0.039(8) 0.062(10) 0.045(8) 0.008(7) 0.016(7) 0.001(7) C13 0.054(8) 0.051(9) 0.016(6) 0.004(5) -0.006(6) 0.008(7) C14 0.034(7) 0.020(6) 0.060(8) 0.000(6) -0.005(6) -0.011(5) C15 0.020(6) 0.046(8) 0.028(6) 0.011(5) 0.004(5) -0.007(5) C16 0.042(8) 0.058(10) 0.048(8) 0.015(7) -0.013(7) -0.014(7) N17 0.033(6) 0.036(7) 0.063(7) -0.003(5) 0.010(5) 0.003(5) C18 0.038(8) 0.030(8) 0.104(13) 0.013(8) 0.002(8) 0.001(6) C19 0.028(9) 0.092(14) 0.029(7) -0.008(8) 0.013(6) 0.000(9) O20 0.029(5) 0.054(6) 0.055(6) -0.006(5) 0.003(5) 0.012(5) N21 0.034(6) 0.038(7) 0.048(7) -0.011(5) -0.006(5) 0.009(5) C22 0.040(9) 0.033(8) 0.063(9) 0.000(7) 0.006(7) -0.014(7) C23 0.029(7) 0.029(7) 0.057(8) -0.010(6) 0.003(6) -0.003(6) C24 0.017(6) 0.061(9) 0.031(6) -0.005(6) 0.002(5) 0.004(6) C25 0.033(7) 0.023(7) 0.059(8) 0.004(6) 0.010(6) -0.004(5) C26 0.028(7) 0.051(9) 0.036(7) -0.006(6) 0.003(6) -0.006(7) N27 0.029(6) 0.028(6) 0.037(5) 0.002(4) 0.001(4) -0.002(4) C28 0.047(9) 0.079(11) 0.024(7) 0.022(7) 0.010(7) 0.023(8) C29 0.039(8) 0.037(7) 0.032(7) -0.011(5) 0.012(6) -0.001(6) O30 0.029(5) 0.033(5) 0.049(5) 0.009(4) -0.007(4) 0.006(4) N31 0.032(6) 0.057(7) 0.045(6) -0.003(5) 0.014(5) 0.020(5) C32 0.043(8) 0.066(9) 0.032(7) -0.005(6) 0.005(6) -0.030(7) C33 0.053(8) 0.043(8) 0.038(7) -0.006(6) 0.009(6) -0.002(6) C34 0.029(7) 0.056(9) 0.037(7) 0.002(6) -0.001(6) 0.000(6) C35 0.024(7) 0.091(12) 0.031(7) -0.005(7) 0.005(5) -0.012(7) C36 0.070(10) 0.060(9) 0.027(7) 0.004(6) -0.009(7) 0.021(8) N37 0.032(6) 0.046(7) 0.025(5) 0.004(5) 0.000(4) -0.017(5) C38 0.056(9) 0.050(9) 0.052(8) 0.025(7) -0.012(7) 0.007(7) C39 0.027(7) 0.044(8) 0.051(8) -0.007(7) 0.004(7) 0.006(6) O40 0.045(5) 0.069(7) 0.017(4) 0.000(4) -0.005(4) 0.008(5) N41 0.030(7) 0.120(12) 0.037(6) -0.016(7) 0.007(5) -0.010(7) C42 0.046(9) 0.093(12) 0.038(8) -0.017(7) 0.021(7) -0.002(8) C43 0.022(7) 0.087(12) 0.063(10) -0.019(8) -0.005(7) 0.009(7) C44 0.030(8) 0.055(9) 0.047(9) 0.011(7) 0.003(7) 0.003(6) C45 0.047(9) 0.058(9) 0.025(7) 0.007(6) -0.001(6) 0.007(7) C46 0.033(8) 0.106(14) 0.034(8) 0.008(8) -0.010(7) -0.004(8) N47 0.037(7) 0.045(8) 0.065(8) -0.004(6) -0.008(7) 0.003(6) C48 0.062(10) 0.038(9) 0.076(11) -0.017(7) 0.007(9) -0.016(7) C49 0.021(8) 0.056(9) 0.048(9) -0.002(7) -0.020(7) 0.013(7) O50 0.054(7) 0.084(8) 0.047(6) 0.000(6) 0.014(5) 0.025(6) N51 0.052(8) 0.075(9) 0.036(6) -0.009(6) 0.012(6) -0.013(6) C52 0.046(9) 0.053(10) 0.056(10) -0.013(7) 0.024(8) 0.004(7) C53 0.039(8) 0.070(10) 0.034(7) -0.006(7) -0.006(6) -0.009(7) C54 0.027(8) 0.065(10) 0.051(9) 0.010(7) -0.004(7) 0.006(6) C55 0.073(10) 0.052(9) 0.025(7) -0.010(6) 0.012(7) -0.003(7) C56 0.042(9) 0.068(10) 0.047(8) -0.004(7) -0.005(7) -0.009(7) N57 0.041(7) 0.036(7) 0.057(7) -0.009(5) 0.000(6) -0.003(6) C58 0.026(8) 0.074(12) 0.086(12) -0.015(9) -0.012(8) 0.001(7) C59 0.045(9) 0.046(9) 0.048(9) 0.001(7) -0.002(8) 0.021(7) O60 0.045(6) 0.071(7) 0.056(6) -0.002(5) 0.016(5) 0.002(5) N61 0.036(6) 0.039(6) 0.035(6) 0.001(5) 0.008(5) 0.010(5) C62 0.039(8) 0.026(7) 0.043(7) 0.003(5) 0.012(6) 0.003(6) C63 0.033(7) 0.059(9) 0.034(7) -0.004(6) 0.003(6) 0.010(6) C64 0.048(8) 0.054(8) 0.017(6) -0.006(5) -0.002(5) -0.006(7) C65 0.037(7) 0.040(7) 0.030(6) -0.011(5) 0.000(5) -0.009(6) C66 0.043(8) 0.050(9) 0.029(7) -0.004(6) 0.005(6) 0.001(7) N71 0.028(6) 0.035(6) 0.028(5) 0.011(4) 0.007(4) 0.007(4) C72 0.037(7) 0.025(7) 0.030(6) -0.001(5) 0.000(5) 0.007(5) C73 0.040(7) 0.046(8) 0.026(6) -0.002(5) -0.001(5) 0.001(6) C74 0.030(7) 0.050(8) 0.046(8) 0.002(6) 0.003(6) 0.012(6) C75 0.029(7) 0.081(11) 0.030(7) 0.003(6) 0.010(6) 0.003(7) C76 0.031(7) 0.043(9) 0.040(8) -0.006(6) 0.002(6) 0.000(6) N81 0.050(7) 0.026(6) 0.050(7) 0.013(5) 0.008(6) 0.000(5) C82 0.038(7) 0.020(6) 0.057(8) 0.001(6) 0.006(6) 0.012(6) C83 0.045(8) 0.032(7) 0.035(7) 0.011(5) 0.001(6) -0.016(6) C84 0.036(8) 0.047(9) 0.077(10) 0.005(7) 0.037(8) 0.000(7) C85 0.027(7) 0.079(10) 0.022(6) 0.007(6) 0.005(5) -0.002(7) C86 0.051(9) 0.047(9) 0.046(8) 0.019(6) -0.006(7) 0.001(7) N87 0.030(5) 0.039(6) 0.022(5) 0.015(4) 0.000(4) 0.008(4) C88 0.047(8) 0.043(8) 0.050(8) -0.004(6) 0.001(7) -0.004(7) C89 0.040(8) 0.040(9) 0.039(8) 0.002(6) 0.003(6) -0.011(7) O90 0.032(5) 0.035(5) 0.061(6) 0.008(4) -0.006(5) 0.006(4) N91 0.028(6) 0.039(7) 0.049(7) -0.002(5) 0.001(5) 0.005(5) C92 0.035(8) 0.055(10) 0.047(8) -0.001(7) 0.013(6) 0.003(7) C93 0.029(7) 0.034(8) 0.061(9) -0.012(7) 0.001(6) -0.001(6) C94 0.032(7) 0.045(8) 0.019(6) -0.001(5) -0.009(5) -0.012(6) C95 0.034(8) 0.059(10) 0.053(8) -0.013(7) 0.015(7) -0.004(7) C96 0.014(6) 0.062(10) 0.030(6) 0.003(6) 0.006(5) -0.007(6) N97 0.014(5) 0.039(6) 0.039(6) -0.003(4) -0.006(4) 0.003(4) C98 0.043(9) 0.074(11) 0.040(8) -0.002(7) 0.007(7) 0.022(8) C99 0.018(6) 0.058(9) 0.038(7) -0.017(6) 0.008(6) 0.001(6) O100 0.026(5) 0.078(7) 0.050(6) 0.004(5) -0.004(4) 0.017(5) N101 0.056(7) 0.065(8) 0.034(6) 0.005(5) 0.009(5) -0.006(6) C102 0.064(9) 0.042(8) 0.053(9) -0.020(7) 0.014(8) -0.016(8) C103 0.058(9) 0.078(11) 0.043(8) -0.009(7) -0.014(7) -0.012(8) C104 0.038(7) 0.057(9) 0.051(8) -0.023(7) 0.015(7) -0.008(7) C105 0.057(9) 0.050(8) 0.025(7) 0.003(6) 0.014(6) -0.002(7) C106 0.058(8) 0.049(8) 0.031(7) 0.010(6) 0.005(6) 0.004(7) N107 0.043(6) 0.047(7) 0.028(5) -0.010(5) -0.011(5) -0.012(5) C108 0.053(8) 0.071(10) 0.027(6) 0.003(6) 0.011(6) 0.016(7) C109 0.020(7) 0.070(10) 0.025(7) 0.002(6) 0.006(6) -0.004(6) O110 0.042(5) 0.054(6) 0.036(5) -0.002(4) -0.007(4) -0.006(4) N111 0.039(6) 0.052(7) 0.037(6) 0.014(5) 0.003(5) -0.006(6) C112 0.028(7) 0.059(9) 0.033(7) 0.001(6) 0.006(6) 0.000(6) C113 0.038(9) 0.065(11) 0.049(9) -0.001(7) 0.002(7) 0.008(8) C114 0.033(7) 0.051(9) 0.065(10) -0.010(7) 0.001(7) 0.008(7) C115 0.024(7) 0.069(11) 0.041(8) -0.006(7) -0.001(6) 0.005(7) C116 0.038(8) 0.035(8) 0.042(8) 0.005(6) 0.019(7) 0.008(6) N121 0.038(6) 0.062(8) 0.024(5) -0.002(5) 0.015(5) 0.005(6) C122 0.037(8) 0.053(9) 0.017(6) -0.006(6) -0.002(5) -0.003(7) C123 0.039(8) 0.099(14) 0.024(7) 0.010(7) -0.004(6) -0.006(9) C124 0.029(7) 0.056(10) 0.039(7) 0.002(6) -0.005(6) -0.006(7) C125 0.026(8) 0.051(9) 0.043(8) -0.006(7) -0.005(6) 0.007(6) C126 0.046(8) 0.041(8) 0.037(7) -0.003(6) 0.017(6) -0.007(6) O221 0.045(6) 0.051(6) 0.066(6) -0.021(5) 0.001(5) 0.001(5) O222 0.052(7) 0.115(11) 0.050(7) -0.016(6) 0.010(6) -0.025(7) O223 0.051(6) 0.088(9) 0.060(7) 0.002(6) 0.010(6) -0.009(6) S224 0.041(2) 0.062(3) 0.041(2) -0.0050(17) 0.0099(17) 0.0001(18) C225 0.045(10) 0.065(11) 0.056(10) 0.016(8) 0.014(7) -0.003(8) F226 0.069(7) 0.099(8) 0.044(6) 0.011(5) 0.021(5) 0.006(6) F227 0.051(6) 0.136(10) 0.085(7) -0.019(6) 0.014(5) -0.015(6) F228 0.086(7) 0.078(7) 0.081(6) -0.009(5) 0.041(6) 0.014(5) O231 0.039(6) 0.069(8) 0.100(8) -0.031(6) 0.002(6) -0.001(5) O232 0.056(7) 0.127(11) 0.053(7) -0.030(7) 0.013(6) -0.036(7) O233 0.083(8) 0.075(8) 0.052(6) 0.020(6) 0.012(6) 0.002(7) S234 0.042(2) 0.060(3) 0.047(2) -0.0055(18) 0.0100(17) -0.0013(18) C235 0.061(13) 0.087(15) 0.104(16) -0.032(13) 0.018(11) -0.009(10) F236 0.045(6) 0.138(10) 0.094(7) -0.013(7) 0.020(5) -0.010(6) F237 0.074(6) 0.092(8) 0.094(7) -0.027(6) 0.030(6) 0.004(5) F238 0.116(10) 0.099(9) 0.058(7) 0.014(6) 0.032(8) 0.002(8) O201 0.127(12) 0.117(11) 0.111(10) -0.050(9) 0.020(9) 0.058(10) O202 0.047(6) 0.103(9) 0.044(5) 0.019(5) -0.005(5) -0.001(5) O203 0.069(7) 0.090(8) 0.024(5) 0.003(5) 0.000(5) -0.025(6) S204 0.047(2) 0.090(3) 0.0307(17) -0.0006(17) 0.0027(15) 0.0130(19) C205 0.087(14) 0.096(15) 0.046(10) -0.014(9) 0.003(9) -0.005(11) F206 0.067(7) 0.193(15) 0.024(6) 0.012(7) 0.010(6) -0.037(8) F207 0.054(7) 0.230(16) 0.076(7) 0.008(8) -0.002(6) -0.014(8) F208 0.191(17) 0.103(11) 0.183(15) -0.019(11) 0.092(14) -0.062(11) O211 0.060(7) 0.107(9) 0.059(6) 0.002(6) -0.006(5) 0.013(6) O212 0.073(8) 0.120(10) 0.064(7) -0.010(6) 0.035(6) 0.019(7) O213 0.052(7) 0.159(13) 0.046(6) -0.042(7) 0.011(6) -0.020(8) S214 0.053(2) 0.084(3) 0.041(2) -0.0031(18) 0.0044(17) 0.009(2) C215 0.107(16) 0.119(18) 0.060(11) -0.035(12) 0.002(11) 0.052(14) F216 0.164(12) 0.088(8) 0.127(10) -0.024(7) 0.035(10) 0.027(8) F217 0.160(15) 0.152(14) 0.130(12) 0.058(10) 0.054(12) 0.041(13) F218 0.123(9) 0.113(9) 0.095(8) -0.005(6) 0.072(7) -0.022(7) O241 0.113(13) 0.171(17) 0.140(14) 0.094(13) -0.068(12) -0.036(12) O242 0.087(9) 0.122(11) 0.070(8) -0.030(7) 0.013(7) -0.050(8) O243 0.067(7) 0.049(6) 0.061(6) -0.009(5) 0.019(5) -0.014(5) S244 0.063(3) 0.063(3) 0.061(3) -0.014(2) 0.013(2) -0.020(2) C245 0.11(2) 0.098(19) 0.17(2) -0.085(19) 0.10(2) -0.046(17) F246 0.29(3) 0.191(16) 0.186(15) -0.126(14) 0.164(18) -0.139(18) F247 0.111(9) 0.087(8) 0.205(14) -0.071(9) 0.123(10) -0.056(7) F248 0.098(12) 0.148(17) 0.62(6) 0.11(3) 0.14(2) 0.081(13) O251 0.156(14) 0.122(12) 0.111(10) -0.067(9) 0.071(10) -0.108(11) O252 0.075(7) 0.066(7) 0.067(7) 0.005(5) 0.017(6) -0.034(6) O253 0.18(2) 0.19(2) 0.48(4) 0.24(3) -0.25(3) -0.092(18) S254 0.058(3) 0.075(3) 0.073(3) -0.020(2) 0.015(2) -0.019(2) C255 0.15(3) 0.12(3) 0.25(4) -0.13(3) 0.14(3) -0.05(2) F256 0.40(4) 0.19(2) 0.24(2) -0.099(19) 0.23(3) -0.08(2) F257 0.065(9) 0.113(14) 0.66(6) 0.02(2) 0.105(19) 0.028(9) F258 0.154(14) 0.142(14) 0.27(2) -0.083(13) 0.168(15) -0.058(12) C301 0.18(3) 0.14(2) 0.111(19) 0.005(16) -0.01(2) 0.02(2) C302 0.10(2) 0.31(5) 0.10(2) -0.02(3) 0.043(18) 0.02(3) C303 0.11(2) 0.21(3) 0.092(16) -0.018(18) -0.016(15) -0.06(2) O304 0.29(4) 0.120(17) 0.20(2) -0.011(15) 0.16(2) 0.033(18) C311 0.09(2) 0.16(3) 0.26(4) -0.08(3) 0.05(2) -0.04(2) C312 0.16(3) 0.20(4) 0.072(16) 0.02(2) -0.018(18) -0.09(3) C313 0.14(2) 0.12(2) 0.23(3) 0.04(2) 0.04(2) 0.05(2) O314 0.32(4) 0.16(2) 0.155(19) 0.019(16) -0.18(2) -0.06(2) C321 0.084(14) 0.104(17) 0.084(14) 0.001(12) -0.021(12) -0.037(12) C322 0.078(13) 0.050(10) 0.061(10) -0.005(8) 0.026(10) -0.010(9) C323 0.083(13) 0.045(10) 0.070(11) 0.014(8) 0.005(10) -0.019(10) O324 0.122(12) 0.063(8) 0.097(9) 0.004(7) 0.033(9) 0.025(8) C331 0.102(17) 0.094(18) 0.16(2) -0.039(16) 0.035(17) -0.059(15) C332 0.109(19) 0.21(3) 0.085(15) -0.026(17) 0.045(14) -0.071(19) C333 0.17(3) 0.36(6) 0.13(2) -0.04(3) 0.03(2) 0.05(4) O334 0.33(4) 0.18(2) 0.18(2) -0.054(17) 0.19(3) -0.07(2) C341 0.110(18) 0.104(18) 0.088(15) 0.015(12) -0.028(14) -0.023(14) C342 0.060(13) 0.037(10) 0.126(19) 0.008(10) 0.009(13) 0.017(9) C343 0.074(13) 0.062(12) 0.075(12) 0.004(9) 0.003(10) 0.008(10) O344 0.082(10) 0.102(11) 0.094(10) 0.007(8) 0.028(9) -0.010(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N91 2.118(10) . ? Ag1 N11 2.160(11) . ? Ag2 N81 2.126(11) . ? Ag2 N21 2.174(10) . ? Ag3 N101 2.108(11) 4_495 ? Ag3 N31 2.126(10) . ? Ag4 N41 2.166(11) . ? Ag4 N41 2.166(11) 3_886 ? Ag5 N51 2.128(11) . ? Ag5 N51 2.128(11) 3_795 ? Ag6 N111 2.257(11) . ? Ag6 N61 2.284(10) . ? Ag6 O221 2.525(10) . ? Ag7 N121 2.231(11) . ? Ag7 N71 2.280(9) . ? Ag7 O231 2.505(11) . ? N11 C16 1.267(18) . ? N11 C12 1.368(17) . ? C12 C13 1.416(19) . ? C12 H12A 0.9500 . ? C13 C14 1.421(19) . ? C13 H13A 0.9500 . ? C14 C15 1.342(16) . ? C14 N17 1.403(16) . ? C15 C16 1.396(19) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? N17 C18 1.429(17) . ? N17 C19 1.43(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 O20 1.169(18) . ? C19 C76 1.54(2) . ? N21 C22 1.299(17) . ? N21 C26 1.329(17) . ? C22 C23 1.385(19) . ? C22 H22A 0.9500 . ? C23 C24 1.412(18) . ? C23 H23A 0.9500 . ? C24 C25 1.352(17) . ? C24 N27 1.447(15) . ? C25 C26 1.374(18) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? N27 C29 1.332(16) . ? N27 C28 1.478(15) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 O30 1.201(14) . ? C29 C72 1.513(17) . ? N31 C32 1.378(16) . ? N31 C36 1.428(18) . ? C32 C33 1.344(17) . ? C32 H32A 0.9500 . ? C33 C34 1.436(18) . ? C33 H33A 0.9500 . ? C34 C35 1.363(18) . ? C34 N37 1.392(15) . ? C35 C36 1.399(17) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? N37 C39 1.338(16) . ? N37 C38 1.496(16) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 O40 1.222(15) . ? C39 C126 1.540(19) . ? N41 C42 1.328(19) . ? N41 C46 1.363(18) . ? C42 C43 1.38(2) . ? C42 H42A 0.9500 . ? C43 C44 1.41(2) . ? C43 H43A 0.9500 . ? C44 C45 1.36(2) . ? C44 N47 1.445(19) . ? C45 C46 1.37(2) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? N47 C49 1.32(2) . ? N47 C48 1.501(17) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 O50 1.222(17) . ? C49 C116 1.53(2) . ? N51 C56 1.321(19) . ? N51 C52 1.374(19) . ? C52 C53 1.37(2) . ? C52 H52A 0.9500 . ? C53 C54 1.34(2) . ? C53 H53A 0.9500 . ? C54 C55 1.40(2) . ? C54 N57 1.445(19) . ? C55 C56 1.39(2) . ? C55 H55A 0.9500 . ? C56 H56A 0.9500 . ? N57 C59 1.34(2) . ? N57 C58 1.488(18) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 O60 1.274(17) . ? C59 C122 1.48(2) . ? N61 C62 1.340(16) . ? N61 C66 1.341(17) . ? C62 C63 1.401(17) . ? C62 C99 1.428(17) . ? C63 C64 1.385(17) . ? C63 H63A 0.9500 . ? C64 C65 1.400(17) . ? C64 H64A 0.9500 . ? C65 C66 1.370(17) . ? C65 H65A 0.9500 . ? C66 C89 1.53(2) . ? N71 C72 1.320(16) . ? N71 C76 1.345(16) . ? C72 C73 1.423(16) . ? C73 C74 1.408(17) . ? C73 H73A 0.9500 . ? C74 C75 1.376(19) . ? C74 H74A 0.9500 . ? C75 C76 1.322(18) . ? C75 H75A 0.9500 . ? N81 C82 1.299(16) . ? N81 C86 1.402(18) . ? C82 C83 1.438(18) . ? C82 H82A 0.9500 . ? C83 C84 1.293(18) . ? C83 H83A 0.9500 . ? C84 N87 1.400(16) . ? C84 C85 1.432(19) . ? C85 C86 1.351(19) . ? C85 H85A 0.9500 . ? C86 H86A 0.9500 . ? N87 C89 1.334(17) . ? N87 C88 1.455(17) . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 O90 1.264(17) . ? N91 C92 1.338(18) . ? N91 C96 1.347(17) . ? C92 C93 1.38(2) . ? C92 H92A 0.9500 . ? C93 C94 1.351(17) . ? C93 H93A 0.9500 . ? C94 C95 1.422(18) . ? C94 N97 1.449(15) . ? C95 C96 1.326(19) . ? C95 H95A 0.9500 . ? C96 H96A 0.9500 . ? N97 C99 1.370(15) . ? N97 C98 1.473(17) . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 O100 1.258(15) . ? N101 C102 1.351(18) . ? N101 C106 1.391(17) . ? N101 Ag3 2.108(11) 4_696 ? C102 C103 1.381(19) . ? C102 H10B 0.9500 . ? C103 C104 1.42(2) . ? C103 H10C 0.9500 . ? C104 N107 1.363(17) . ? C104 C105 1.417(19) . ? C105 C106 1.339(17) . ? C105 H10D 0.9500 . ? C106 H10E 0.9500 . ? N107 C109 1.340(17) . ? N107 C108 1.531(16) . ? C108 H10F 0.9800 . ? C108 H10G 0.9800 . ? C108 H10H 0.9800 . ? C109 O110 1.234(14) . ? C109 C112 1.489(19) . ? N111 C116 1.295(17) . ? N111 C112 1.419(17) . ? C112 C113 1.36(2) . ? C113 C114 1.34(2) . ? C113 H11A 0.9500 . ? C114 C115 1.37(2) . ? C114 H11B 0.9500 . ? C115 C116 1.413(19) . ? C115 H11C 0.9500 . ? N121 C126 1.294(16) . ? N121 C122 1.409(17) . ? C122 C123 1.40(2) . ? C123 C124 1.34(2) . ? C123 H12B 0.9500 . ? C124 C125 1.400(19) . ? C124 H12C 0.9500 . ? C125 C126 1.386(19) . ? C125 H12D 0.9500 . ? O221 S224 1.449(10) . ? O222 S224 1.443(11) . ? O223 S224 1.425(12) . ? S224 C225 1.825(16) . ? C225 F227 1.306(18) . ? C225 F226 1.335(18) . ? C225 F228 1.361(19) . ? O231 S234 1.438(11) . ? O232 S234 1.411(11) . ? O233 S234 1.414(11) . ? S234 C235 1.77(2) . ? C235 F236 1.31(2) . ? C235 F237 1.32(2) . ? C235 F238 1.42(3) . ? O201 S204 1.411(12) . ? O202 S204 1.423(10) . ? O203 S204 1.427(10) . ? S204 C205 1.79(2) . ? C205 F208 1.29(2) . ? C205 F207 1.30(2) . ? C205 F206 1.308(17) . ? O211 S214 1.455(11) . ? O212 S214 1.452(11) . ? O213 S214 1.445(12) . ? S214 C215 1.74(3) . ? C215 F216 1.26(2) . ? C215 F217 1.37(2) . ? C215 F218 1.45(2) . ? O241 S244 1.435(14) . ? O242 S244 1.406(12) . ? O243 S244 1.424(10) . ? S244 C245 1.70(2) . ? C245 F247 1.29(3) . ? C245 F246 1.35(3) . ? C245 F248 1.37(4) . ? O251 S254 1.400(12) . ? O252 S254 1.392(10) . ? O253 S254 1.466(16) . ? S254 C255 1.71(2) . ? C255 F258 1.31(3) . ? C255 F257 1.31(5) . ? C255 F256 1.36(4) . ? C301 C302 1.46(2) . ? C301 H30A 0.9800 . ? C301 H30B 0.9800 . ? C301 H30C 0.9800 . ? C302 O304 1.13(2) . ? C302 C303 1.51(2) . ? C303 H30D 0.9800 . ? C303 H30E 0.9800 . ? C303 H30F 0.9800 . ? C311 C312 1.50(2) . ? C311 H31A 0.9800 . ? C311 H31B 0.9800 . ? C311 H31C 0.9800 . ? C312 O314 1.17(2) . ? C312 C313 1.520(19) . ? C313 H31D 0.9800 . ? C313 H31E 0.9800 . ? C313 H31F 0.9800 . ? C321 C322 1.500(17) . ? C321 H32B 0.9800 . ? C321 H32C 0.9800 . ? C321 H32D 0.9800 . ? C322 O324 1.177(17) . ? C322 C323 1.483(18) . ? C323 H32E 0.9800 . ? C323 H32F 0.9800 . ? C323 H32G 0.9800 . ? C331 C332 1.472(19) . ? C331 H33B 0.9800 . ? C331 H33C 0.9800 . ? C331 H33D 0.9800 . ? C332 O334 1.13(2) . ? C332 C333 1.47(2) . ? C333 H33E 0.9800 . ? C333 H33F 0.9800 . ? C333 H33G 0.9800 . ? C341 C342 1.463(18) . ? C341 H34A 0.9800 . ? C341 H34B 0.9800 . ? C341 H34C 0.9800 . ? C342 O344 1.172(18) . ? C342 C343 1.494(19) . ? C343 H34D 0.9800 . ? C343 H34E 0.9800 . ? C343 H34F 0.9800 . ? 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 N91 Ag1 N11 165.1(4) . . ? N81 Ag2 N21 171.3(4) . . ? N101 Ag3 N31 176.3(4) 4_495 . ? N41 Ag4 N41 180.0(9) . 3_886 ? N51 Ag5 N51 180.0(2) . 3_795 ? N111 Ag6 N61 150.3(4) . . ? N111 Ag6 O221 119.1(3) . . ? N61 Ag6 O221 87.5(3) . . ? N121 Ag7 N71 148.3(3) . . ? N121 Ag7 O231 118.4(3) . . ? N71 Ag7 O231 88.9(3) . . ? C16 N11 C12 119.0(12) . . ? C16 N11 Ag1 118.9(9) . . ? C12 N11 Ag1 121.9(10) . . ? N11 C12 C13 121.4(12) . . ? N11 C12 H12A 119.3 . . ? C13 C12 H12A 119.3 . . ? C12 C13 C14 117.2(11) . . ? C12 C13 H13A 121.4 . . ? C14 C13 H13A 121.4 . . ? C15 C14 N17 122.8(12) . . ? C15 C14 C13 118.3(12) . . ? N17 C14 C13 118.8(11) . . ? C14 C15 C16 120.4(12) . . ? C14 C15 H15A 119.8 . . ? C16 C15 H15A 119.8 . . ? N11 C16 C15 123.7(12) . . ? N11 C16 H16A 118.2 . . ? C15 C16 H16A 118.2 . . ? C14 N17 C18 117.9(10) . . ? C14 N17 C19 125.1(11) . . ? C18 N17 C19 116.3(11) . . ? N17 C18 H18A 109.5 . . ? N17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O20 C19 N17 121.7(14) . . ? O20 C19 C76 126.9(16) . . ? N17 C19 C76 111.4(13) . . ? C22 N21 C26 119.2(11) . . ? C22 N21 Ag2 123.2(10) . . ? C26 N21 Ag2 117.6(8) . . ? N21 C22 C23 124.4(13) . . ? N21 C22 H22A 117.8 . . ? C23 C22 H22A 117.8 . . ? C22 C23 C24 115.2(11) . . ? C22 C23 H23A 122.4 . . ? C24 C23 H23A 122.4 . . ? C25 C24 C23 120.5(11) . . ? C25 C24 N27 120.5(12) . . ? C23 C24 N27 118.9(10) . . ? C24 C25 C26 118.7(12) . . ? C24 C25 H25A 120.7 . . ? C26 C25 H25A 120.7 . . ? N21 C26 C25 121.9(12) . . ? N21 C26 H26A 119.0 . . ? C25 C26 H26A 119.0 . . ? C29 N27 C24 126.1(10) . . ? C29 N27 C28 116.2(10) . . ? C24 N27 C28 115.7(10) . . ? N27 C28 H28A 109.5 . . ? N27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O30 C29 N27 122.9(11) . . ? O30 C29 C72 117.7(11) . . ? N27 C29 C72 119.3(11) . . ? C32 N31 C36 116.0(10) . . ? C32 N31 Ag3 123.2(8) . . ? C36 N31 Ag3 119.2(8) . . ? C33 C32 N31 125.0(12) . . ? C33 C32 H32A 117.5 . . ? N31 C32 H32A 117.5 . . ? C32 C33 C34 118.4(12) . . ? C32 C33 H33A 120.8 . . ? C34 C33 H33A 120.8 . . ? C35 C34 N37 121.5(11) . . ? C35 C34 C33 118.6(11) . . ? N37 C34 C33 119.8(11) . . ? C34 C35 C36 121.3(13) . . ? C34 C35 H35A 119.3 . . ? C36 C35 H35A 119.3 . . ? C35 C36 N31 119.9(12) . . ? C35 C36 H36A 120.0 . . ? N31 C36 H36A 120.0 . . ? C39 N37 C34 123.7(11) . . ? C39 N37 C38 116.7(10) . . ? C34 N37 C38 118.8(11) . . ? N37 C38 H38A 109.5 . . ? N37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O40 C39 N37 123.1(12) . . ? O40 C39 C126 117.9(12) . . ? N37 C39 C126 119.0(11) . . ? C42 N41 C46 118.5(14) . . ? C42 N41 Ag4 119.8(9) . . ? C46 N41 Ag4 120.9(10) . . ? N41 C42 C43 120.9(14) . . ? N41 C42 H42A 119.5 . . ? C43 C42 H42A 119.5 . . ? C42 C43 C44 121.0(14) . . ? C42 C43 H43A 119.5 . . ? C44 C43 H43A 119.5 . . ? C45 C44 C43 116.5(14) . . ? C45 C44 N47 120.6(13) . . ? C43 C44 N47 122.7(12) . . ? C44 C45 C46 120.6(13) . . ? C44 C45 H45A 119.7 . . ? C46 C45 H45A 119.7 . . ? N41 C46 C45 121.9(14) . . ? N41 C46 H46A 119.0 . . ? C45 C46 H46A 119.0 . . ? C49 N47 C44 126.6(12) . . ? C49 N47 C48 122.0(13) . . ? C44 N47 C48 111.2(13) . . ? N47 C48 H48A 109.5 . . ? N47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? N47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O50 C49 N47 123.9(15) . . ? O50 C49 C116 117.8(15) . . ? N47 C49 C116 118.4(13) . . ? C56 N51 C52 114.6(12) . . ? C56 N51 Ag5 125.8(10) . . ? C52 N51 Ag5 117.7(10) . . ? C53 C52 N51 120.8(14) . . ? C53 C52 H52A 119.6 . . ? N51 C52 H52A 119.6 . . ? C54 C53 C52 121.4(14) . . ? C54 C53 H53A 119.3 . . ? C52 C53 H53A 119.3 . . ? C53 C54 C55 120.9(15) . . ? C53 C54 N57 120.4(13) . . ? C55 C54 N57 117.9(12) . . ? C56 C55 C54 112.8(15) . . ? C56 C55 H55A 123.6 . . ? C54 C55 H55A 123.6 . . ? N51 C56 C55 129.2(14) . . ? N51 C56 H56A 115.4 . . ? C55 C56 H56A 115.4 . . ? C59 N57 C54 123.6(12) . . ? C59 N57 C58 117.6(12) . . ? C54 N57 C58 118.7(12) . . ? N57 C58 H58A 109.5 . . ? N57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? N57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O60 C59 N57 122.8(14) . . ? O60 C59 C122 116.5(14) . . ? N57 C59 C122 120.6(13) . . ? C62 N61 C66 120.3(11) . . ? C62 N61 Ag6 119.1(8) . . ? C66 N61 Ag6 120.5(9) . . ? N61 C62 C63 118.8(11) . . ? N61 C62 C99 115.4(11) . . ? C63 C62 C99 125.7(12) . . ? C64 C63 C62 123.0(12) . . ? C64 C63 H63A 118.5 . . ? C62 C63 H63A 118.5 . . ? C63 C64 C65 114.8(11) . . ? C63 C64 H64A 122.6 . . ? C65 C64 H64A 122.6 . . ? C66 C65 C64 121.2(12) . . ? C66 C65 H65A 119.4 . . ? C64 C65 H65A 119.4 . . ? N61 C66 C65 121.8(13) . . ? N61 C66 C89 116.2(12) . . ? C65 C66 C89 121.5(12) . . ? C72 N71 C76 117.4(10) . . ? C72 N71 Ag7 118.6(8) . . ? C76 N71 Ag7 123.9(8) . . ? N71 C72 C73 120.8(11) . . ? N71 C72 C29 116.2(10) . . ? C73 C72 C29 122.3(11) . . ? C74 C73 C72 119.2(12) . . ? C74 C73 H73A 120.4 . . ? C72 C73 H73A 120.4 . . ? C75 C74 C73 117.2(12) . . ? C75 C74 H74A 121.4 . . ? C73 C74 H74A 121.4 . . ? C76 C75 C74 119.3(13) . . ? C76 C75 H75A 120.3 . . ? C74 C75 H75A 120.3 . . ? C75 C76 N71 125.8(13) . . ? C75 C76 C19 121.5(13) . . ? N71 C76 C19 111.8(12) . . ? C82 N81 C86 115.4(11) . . ? C82 N81 Ag2 127.1(9) . . ? C86 N81 Ag2 117.3(8) . . ? N81 C82 C83 124.7(12) . . ? N81 C82 H82A 117.6 . . ? C83 C82 H82A 117.6 . . ? C84 C83 C82 119.6(12) . . ? C84 C83 H83A 120.2 . . ? C82 C83 H83A 120.2 . . ? C83 C84 N87 124.5(13) . . ? C83 C84 C85 117.8(13) . . ? N87 C84 C85 117.6(11) . . ? C86 C85 C84 120.4(12) . . ? C86 C85 H85A 119.8 . . ? C84 C85 H85A 119.8 . . ? C85 C86 N81 121.6(11) . . ? C85 C86 H86A 119.2 . . ? N81 C86 H86A 119.2 . . ? C89 N87 C84 119.7(11) . . ? C89 N87 C88 119.2(10) . . ? C84 N87 C88 120.0(10) . . ? N87 C88 H88A 109.5 . . ? N87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? N87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? O90 C89 N87 123.1(12) . . ? O90 C89 C66 120.7(11) . . ? N87 C89 C66 116.0(12) . . ? C92 N91 C96 114.3(11) . . ? C92 N91 Ag1 125.0(10) . . ? C96 N91 Ag1 120.7(8) . . ? N91 C92 C93 124.3(14) . . ? N91 C92 H92A 117.8 . . ? C93 C92 H92A 117.8 . . ? C94 C93 C92 118.6(12) . . ? C94 C93 H93A 120.7 . . ? C92 C93 H93A 120.7 . . ? C93 C94 C95 119.0(12) . . ? C93 C94 N97 122.4(10) . . ? C95 C94 N97 118.6(11) . . ? C96 C95 C94 116.7(14) . . ? C96 C95 H95A 121.6 . . ? C94 C95 H95A 121.6 . . ? C95 C96 N91 127.1(12) . . ? C95 C96 H96A 116.5 . . ? N91 C96 H96A 116.5 . . ? C99 N97 C94 120.7(10) . . ? C99 N97 C98 116.6(10) . . ? C94 N97 C98 119.6(10) . . ? N97 C98 H98A 109.5 . . ? N97 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? N97 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? O100 C99 N97 117.7(11) . . ? O100 C99 C62 120.2(11) . . ? N97 C99 C62 121.1(11) . . ? C102 N101 C106 112.2(11) . . ? C102 N101 Ag3 122.9(10) . 4_696 ? C106 N101 Ag3 122.8(8) . 4_696 ? N101 C102 C103 127.5(14) . . ? N101 C102 H10B 116.3 . . ? C103 C102 H10B 116.3 . . ? C102 C103 C104 117.9(15) . . ? C102 C103 H10C 121.0 . . ? C104 C103 H10C 121.0 . . ? N107 C104 C105 123.1(12) . . ? N107 C104 C103 121.0(13) . . ? C105 C104 C103 115.9(13) . . ? C106 C105 C104 120.7(13) . . ? C106 C105 H10D 119.6 . . ? C104 C105 H10D 119.6 . . ? C105 C106 N101 125.6(12) . . ? C105 C106 H10E 117.2 . . ? N101 C106 H10E 117.2 . . ? C109 N107 C104 123.8(11) . . ? C109 N107 C108 119.6(10) . . ? C104 N107 C108 116.1(11) . . ? N107 C108 H10F 109.5 . . ? N107 C108 H10G 109.5 . . ? H10F C108 H10G 109.5 . . ? N107 C108 H10H 109.5 . . ? H10F C108 H10H 109.5 . . ? H10G C108 H10H 109.5 . . ? O110 C109 N107 121.3(12) . . ? O110 C109 C112 120.4(13) . . ? N107 C109 C112 117.8(11) . . ? C116 N111 C112 117.5(12) . . ? C116 N111 Ag6 123.7(10) . . ? C112 N111 Ag6 117.8(8) . . ? C113 C112 N111 119.4(13) . . ? C113 C112 C109 127.4(14) . . ? N111 C112 C109 112.9(11) . . ? C114 C113 C112 121.0(16) . . ? C114 C113 H11A 119.5 . . ? C112 C113 H11A 119.5 . . ? C113 C114 C115 121.6(14) . . ? C113 C114 H11B 119.2 . . ? C115 C114 H11B 119.2 . . ? C114 C115 C116 115.4(13) . . ? C114 C115 H11C 122.3 . . ? C116 C115 H11C 122.3 . . ? N111 C116 C115 125.0(14) . . ? N111 C116 C49 116.0(12) . . ? C115 C116 C49 118.7(12) . . ? C126 N121 C122 117.3(12) . . ? C126 N121 Ag7 121.3(9) . . ? C122 N121 Ag7 119.6(9) . . ? C123 C122 N121 118.8(14) . . ? C123 C122 C59 122.4(14) . . ? N121 C122 C59 118.9(12) . . ? C124 C123 C122 122.7(16) . . ? C124 C123 H12B 118.7 . . ? C122 C123 H12B 118.7 . . ? C123 C124 C125 117.2(14) . . ? C123 C124 H12C 121.4 . . ? C125 C124 H12C 121.4 . . ? C126 C125 C124 118.8(14) . . ? C126 C125 H12D 120.6 . . ? C124 C125 H12D 120.6 . . ? N121 C126 C125 124.9(13) . . ? N121 C126 C39 114.8(12) . . ? C125 C126 C39 120.2(12) . . ? S224 O221 Ag6 118.9(6) . . ? O223 S224 O222 115.3(8) . . ? O223 S224 O221 113.7(7) . . ? O222 S224 O221 115.6(7) . . ? O223 S224 C225 103.6(7) . . ? O222 S224 C225 103.5(7) . . ? O221 S224 C225 102.8(7) . . ? F227 C225 F226 108.3(13) . . ? F227 C225 F228 109.9(13) . . ? F226 C225 F228 104.5(13) . . ? F227 C225 S224 111.6(11) . . ? F226 C225 S224 112.0(11) . . ? F228 C225 S224 110.3(10) . . ? S234 O231 Ag7 123.1(6) . . ? O232 S234 O233 118.8(8) . . ? O232 S234 O231 113.2(8) . . ? O233 S234 O231 111.3(7) . . ? O232 S234 C235 104.0(8) . . ? O233 S234 C235 103.8(9) . . ? O231 S234 C235 103.7(8) . . ? F236 C235 F237 108.9(16) . . ? F236 C235 F238 104.7(18) . . ? F237 C235 F238 101.9(16) . . ? F236 C235 S234 116.1(14) . . ? F237 C235 S234 113.4(15) . . ? F238 C235 S234 110.5(14) . . ? O201 S204 O202 113.5(8) . . ? O201 S204 O203 113.9(9) . . ? O202 S204 O203 116.1(7) . . ? O201 S204 C205 101.8(10) . . ? O202 S204 C205 104.8(8) . . ? O203 S204 C205 104.8(7) . . ? F208 C205 F207 104.3(17) . . ? F208 C205 F206 110.1(18) . . ? F207 C205 F206 106.4(16) . . ? F208 C205 S204 110.2(14) . . ? F207 C205 S204 112.1(14) . . ? F206 C205 S204 113.4(12) . . ? O213 S214 O212 117.5(8) . . ? O213 S214 O211 114.9(8) . . ? O212 S214 O211 114.0(7) . . ? O213 S214 C215 104.1(9) . . ? O212 S214 C215 100.6(9) . . ? O211 S214 C215 102.8(9) . . ? F216 C215 F217 108.0(17) . . ? F216 C215 F218 109(2) . . ? F217 C215 F218 100.3(16) . . ? F216 C215 S214 115.7(16) . . ? F217 C215 S214 112.2(17) . . ? F218 C215 S214 110.8(13) . . ? O242 S244 O243 118.8(7) . . ? O242 S244 O241 111.6(11) . . ? O243 S244 O241 115.1(9) . . ? O242 S244 C245 106.7(11) . . ? O243 S244 C245 108.2(10) . . ? O241 S244 C245 92.8(16) . . ? F247 C245 F246 109(2) . . ? F247 C245 F248 107(2) . . ? F246 C245 F248 103(2) . . ? F247 C245 S244 115.0(16) . . ? F246 C245 S244 115(2) . . ? F248 C245 S244 107(2) . . ? O252 S254 O251 119.9(8) . . ? O252 S254 O253 114.2(9) . . ? O251 S254 O253 112.9(14) . . ? O252 S254 C255 109.5(12) . . ? O251 S254 C255 106.7(14) . . ? O253 S254 C255 89(2) . . ? F258 C255 F257 106(3) . . ? F258 C255 F256 117(3) . . ? F257 C255 F256 100(2) . . ? F258 C255 S254 112.8(15) . . ? F257 C255 S254 110(3) . . ? F256 C255 S254 109(3) . . ? C302 C301 H30A 109.5 . . ? C302 C301 H30B 109.5 . . ? H30A C301 H30B 109.5 . . ? C302 C301 H30C 109.5 . . ? H30A C301 H30C 109.5 . . ? H30B C301 H30C 109.5 . . ? O304 C302 C301 137(3) . . ? O304 C302 C303 100(2) . . ? C301 C302 C303 119(3) . . ? C302 C303 H30D 109.5 . . ? C302 C303 H30E 109.5 . . ? H30D C303 H30E 109.5 . . ? C302 C303 H30F 109.5 . . ? H30D C303 H30F 109.5 . . ? H30E C303 H30F 109.5 . . ? C312 C311 H31A 109.5 . . ? C312 C311 H31B 109.5 . . ? H31A C311 H31B 109.5 . . ? C312 C311 H31C 109.5 . . ? H31A C311 H31C 109.5 . . ? H31B C311 H31C 109.5 . . ? O314 C312 C311 109(3) . . ? O314 C312 C313 118(3) . . ? C311 C312 C313 133(3) . . ? C312 C313 H31D 109.5 . . ? C312 C313 H31E 109.5 . . ? H31D C313 H31E 109.5 . . ? C312 C313 H31F 109.5 . . ? H31D C313 H31F 109.5 . . ? H31E C313 H31F 109.5 . . ? C322 C321 H32B 109.5 . . ? C322 C321 H32C 109.5 . . ? H32B C321 H32C 109.5 . . ? C322 C321 H32D 109.5 . . ? H32B C321 H32D 109.5 . . ? H32C C321 H32D 109.5 . . ? O324 C322 C323 124.1(16) . . ? O324 C322 C321 122.5(17) . . ? C323 C322 C321 113.3(16) . . ? C322 C323 H32E 109.5 . . ? C322 C323 H32F 109.5 . . ? H32E C323 H32F 109.5 . . ? C322 C323 H32G 109.5 . . ? H32E C323 H32G 109.5 . . ? H32F C323 H32G 109.5 . . ? C332 C331 H33B 109.5 . . ? C332 C331 H33C 109.5 . . ? H33B C331 H33C 109.5 . . ? C332 C331 H33D 109.5 . . ? H33B C331 H33D 109.5 . . ? H33C C331 H33D 109.5 . . ? O334 C332 C331 119(2) . . ? O334 C332 C333 118(3) . . ? C331 C332 C333 122(3) . . ? C332 C333 H33E 109.5 . . ? C332 C333 H33F 109.5 . . ? H33E C333 H33F 109.5 . . ? C332 C333 H33G 109.5 . . ? H33E C333 H33G 109.5 . . ? H33F C333 H33G 109.5 . . ? C342 C341 H34A 109.5 . . ? C342 C341 H34B 109.5 . . ? H34A C341 H34B 109.5 . . ? C342 C341 H34C 109.5 . . ? H34A C341 H34C 109.5 . . ? H34B C341 H34C 109.5 . . ? O344 C342 C341 117.5(18) . . ? O344 C342 C343 126.5(18) . . ? C341 C342 C343 115.4(18) . . ? C342 C343 H34D 109.5 . . ? C342 C343 H34E 109.5 . . ? H34D C343 H34E 109.5 . . ? C342 C343 H34F 109.5 . . ? H34D C343 H34F 109.5 . . ? H34E C343 H34F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N91 Ag1 N11 C16 1(3) . . . . ? N91 Ag1 N11 C12 176.6(14) . . . . ? C16 N11 C12 C13 -3(2) . . . . ? Ag1 N11 C12 C13 -178.4(10) . . . . ? N11 C12 C13 C14 2(2) . . . . ? C12 C13 C14 C15 0.4(18) . . . . ? C12 C13 C14 N17 176.0(12) . . . . ? N17 C14 C15 C16 -177.1(11) . . . . ? C13 C14 C15 C16 -1.8(18) . . . . ? C12 N11 C16 C15 2(2) . . . . ? Ag1 N11 C16 C15 177.2(10) . . . . ? C14 C15 C16 N11 1(2) . . . . ? C15 C14 N17 C18 -63.7(17) . . . . ? C13 C14 N17 C18 120.9(14) . . . . ? C15 C14 N17 C19 126.7(14) . . . . ? C13 C14 N17 C19 -48.7(17) . . . . ? C14 N17 C19 O20 162.8(13) . . . . ? C18 N17 C19 O20 -7(2) . . . . ? C14 N17 C19 C76 -17.0(18) . . . . ? C18 N17 C19 C76 173.3(12) . . . . ? N81 Ag2 N21 C22 113(3) . . . . ? N81 Ag2 N21 C26 -65(3) . . . . ? C26 N21 C22 C23 1(2) . . . . ? Ag2 N21 C22 C23 -178.3(10) . . . . ? N21 C22 C23 C24 -2(2) . . . . ? C22 C23 C24 C25 0.3(18) . . . . ? C22 C23 C24 N27 -178.2(11) . . . . ? C23 C24 C25 C26 2.9(19) . . . . ? N27 C24 C25 C26 -178.6(11) . . . . ? C22 N21 C26 C25 3(2) . . . . ? Ag2 N21 C26 C25 -178.1(10) . . . . ? C24 C25 C26 N21 -4.6(19) . . . . ? C25 C24 N27 C29 -141.6(12) . . . . ? C23 C24 N27 C29 37.0(17) . . . . ? C25 C24 N27 C28 55.3(16) . . . . ? C23 C24 N27 C28 -126.1(13) . . . . ? C24 N27 C29 O30 -164.9(11) . . . . ? C28 N27 C29 O30 -1.8(18) . . . . ? C24 N27 C29 C72 19.7(17) . . . . ? C28 N27 C29 C72 -177.2(11) . . . . ? N101 Ag3 N31 C32 -45(6) 4_495 . . . ? N101 Ag3 N31 C36 150(6) 4_495 . . . ? C36 N31 C32 C33 2.9(19) . . . . ? Ag3 N31 C32 C33 -162.7(11) . . . . ? N31 C32 C33 C34 5(2) . . . . ? C32 C33 C34 C35 -9.2(19) . . . . ? C32 C33 C34 N37 175.6(12) . . . . ? N37 C34 C35 C36 -178.6(12) . . . . ? C33 C34 C35 C36 6(2) . . . . ? C34 C35 C36 N31 1(2) . . . . ? C32 N31 C36 C35 -6.0(17) . . . . ? Ag3 N31 C36 C35 160.2(10) . . . . ? C35 C34 N37 C39 46.7(19) . . . . ? C33 C34 N37 C39 -138.2(13) . . . . ? C35 C34 N37 C38 -123.0(14) . . . . ? C33 C34 N37 C38 52.1(16) . . . . ? C34 N37 C39 O40 -164.4(13) . . . . ? C38 N37 C39 O40 5.4(19) . . . . ? C34 N37 C39 C126 17.0(19) . . . . ? C38 N37 C39 C126 -173.2(12) . . . . ? N41 Ag4 N41 C42 -156(34) 3_886 . . . ? N41 Ag4 N41 C46 14(34) 3_886 . . . ? C46 N41 C42 C43 1(3) . . . . ? Ag4 N41 C42 C43 171.7(12) . . . . ? N41 C42 C43 C44 -2(3) . . . . ? C42 C43 C44 C45 5(2) . . . . ? C42 C43 C44 N47 179.6(15) . . . . ? C43 C44 C45 C46 -7(2) . . . . ? N47 C44 C45 C46 177.5(13) . . . . ? C42 N41 C46 C45 -4(3) . . . . ? Ag4 N41 C46 C45 -174.5(12) . . . . ? C44 C45 C46 N41 7(2) . . . . ? C45 C44 N47 C49 134.6(15) . . . . ? C43 C44 N47 C49 -40(2) . . . . ? C45 C44 N47 C48 -51.2(18) . . . . ? C43 C44 N47 C48 133.9(15) . . . . ? C44 N47 C49 O50 167.5(13) . . . . ? C48 N47 C49 O50 -6.1(19) . . . . ? C44 N47 C49 C116 -12.7(18) . . . . ? C48 N47 C49 C116 173.6(12) . . . . ? N51 Ag5 N51 C56 -44(13) 3_795 . . . ? N51 Ag5 N51 C52 153(13) 3_795 . . . ? C56 N51 C52 C53 -1(2) . . . . ? Ag5 N51 C52 C53 163.7(12) . . . . ? N51 C52 C53 C54 5(2) . . . . ? C52 C53 C54 C55 -6(2) . . . . ? C52 C53 C54 N57 -175.7(13) . . . . ? C53 C54 C55 C56 5(2) . . . . ? N57 C54 C55 C56 174.2(13) . . . . ? C52 N51 C56 C55 0(3) . . . . ? Ag5 N51 C56 C55 -163.9(12) . . . . ? C54 C55 C56 N51 -1(2) . . . . ? C53 C54 N57 C59 -140.2(15) . . . . ? C55 C54 N57 C59 50.2(19) . . . . ? C53 C54 N57 C58 44.5(19) . . . . ? C55 C54 N57 C58 -125.2(14) . . . . ? C54 N57 C59 O60 -174.0(13) . . . . ? C58 N57 C59 O60 1.4(18) . . . . ? C54 N57 C59 C122 10.4(18) . . . . ? C58 N57 C59 C122 -174.3(12) . . . . ? N111 Ag6 N61 C62 153.5(9) . . . . ? O221 Ag6 N61 C62 -51.3(9) . . . . ? N111 Ag6 N61 C66 -29.4(14) . . . . ? O221 Ag6 N61 C66 125.8(10) . . . . ? C66 N61 C62 C63 3.4(17) . . . . ? Ag6 N61 C62 C63 -179.5(9) . . . . ? C66 N61 C62 C99 179.7(11) . . . . ? Ag6 N61 C62 C99 -3.2(14) . . . . ? N61 C62 C63 C64 -1.3(19) . . . . ? C99 C62 C63 C64 -177.1(12) . . . . ? C62 C63 C64 C65 0.1(19) . . . . ? C63 C64 C65 C66 -1.1(18) . . . . ? C62 N61 C66 C65 -4.5(19) . . . . ? Ag6 N61 C66 C65 178.4(10) . . . . ? C62 N61 C66 C89 -176.5(11) . . . . ? Ag6 N61 C66 C89 6.4(15) . . . . ? C64 C65 C66 N61 3(2) . . . . ? C64 C65 C66 C89 174.9(12) . . . . ? N121 Ag7 N71 C72 -158.8(8) . . . . ? O231 Ag7 N71 C72 50.4(8) . . . . ? N121 Ag7 N71 C76 24.9(14) . . . . ? O231 Ag7 N71 C76 -125.9(10) . . . . ? C76 N71 C72 C73 -5.5(16) . . . . ? Ag7 N71 C72 C73 177.9(8) . . . . ? C76 N71 C72 C29 -175.5(11) . . . . ? Ag7 N71 C72 C29 8.0(13) . . . . ? O30 C29 C72 N71 39.3(15) . . . . ? N27 C29 C72 N71 -145.0(11) . . . . ? O30 C29 C72 C73 -130.5(12) . . . . ? N27 C29 C72 C73 45.2(16) . . . . ? N71 C72 C73 C74 1.5(17) . . . . ? C29 C72 C73 C74 170.9(11) . . . . ? C72 C73 C74 C75 1.8(17) . . . . ? C73 C74 C75 C76 -0.8(19) . . . . ? C74 C75 C76 N71 -4(2) . . . . ? C74 C75 C76 C19 -172.4(13) . . . . ? C72 N71 C76 C75 7(2) . . . . ? Ag7 N71 C76 C75 -176.8(11) . . . . ? C72 N71 C76 C19 176.6(11) . . . . ? Ag7 N71 C76 C19 -7.1(15) . . . . ? O20 C19 C76 C75 115.3(18) . . . . ? N17 C19 C76 C75 -64.9(17) . . . . ? O20 C19 C76 N71 -54.9(19) . . . . ? N17 C19 C76 N71 124.9(12) . . . . ? N21 Ag2 N81 C82 -180(2) . . . . ? N21 Ag2 N81 C86 5(3) . . . . ? C86 N81 C82 C83 -2.5(19) . . . . ? Ag2 N81 C82 C83 -177.5(9) . . . . ? N81 C82 C83 C84 -2(2) . . . . ? C82 C83 C84 N87 -175.7(12) . . . . ? C82 C83 C84 C85 1(2) . . . . ? C83 C84 C85 C86 4(2) . . . . ? N87 C84 C85 C86 -179.3(13) . . . . ? C84 C85 C86 N81 -8(2) . . . . ? C82 N81 C86 C85 7.3(19) . . . . ? Ag2 N81 C86 C85 -177.1(11) . . . . ? C83 C84 N87 C89 45(2) . . . . ? C85 C84 N87 C89 -132.0(13) . . . . ? C83 C84 N87 C88 -123.0(15) . . . . ? C85 C84 N87 C88 60.4(17) . . . . ? C84 N87 C89 O90 -163.5(14) . . . . ? C88 N87 C89 O90 4(2) . . . . ? C84 N87 C89 C66 22.5(17) . . . . ? C88 N87 C89 C66 -169.8(11) . . . . ? N61 C66 C89 O90 55.8(18) . . . . ? C65 C66 C89 O90 -116.2(16) . . . . ? N61 C66 C89 N87 -130.1(13) . . . . ? C65 C66 C89 N87 57.9(18) . . . . ? N11 Ag1 N91 C92 -115.3(18) . . . . ? N11 Ag1 N91 C96 65(2) . . . . ? C96 N91 C92 C93 1.1(19) . . . . ? Ag1 N91 C92 C93 -178.9(10) . . . . ? N91 C92 C93 C94 0(2) . . . . ? C92 C93 C94 C95 -0.8(19) . . . . ? C92 C93 C94 N97 179.7(11) . . . . ? C93 C94 C95 C96 0.1(18) . . . . ? N97 C94 C95 C96 179.5(11) . . . . ? C94 C95 C96 N91 1(2) . . . . ? C92 N91 C96 C95 -2.0(19) . . . . ? Ag1 N91 C96 C95 178.0(10) . . . . ? C93 C94 N97 C99 -36.3(17) . . . . ? C95 C94 N97 C99 144.2(11) . . . . ? C93 C94 N97 C98 123.0(14) . . . . ? C95 C94 N97 C98 -56.5(15) . . . . ? C94 N97 C99 O100 164.7(10) . . . . ? C98 N97 C99 O100 4.8(17) . . . . ? C94 N97 C99 C62 -26.3(17) . . . . ? C98 N97 C99 C62 173.9(12) . . . . ? N61 C62 C99 O100 -44.8(17) . . . . ? C63 C62 C99 O100 131.2(14) . . . . ? N61 C62 C99 N97 146.4(11) . . . . ? C63 C62 C99 N97 -37.6(19) . . . . ? C106 N101 C102 C103 -4(2) . . . . ? Ag3 N101 C102 C103 159.9(14) 4_696 . . . ? N101 C102 C103 C104 2(3) . . . . ? C102 C103 C104 N107 -177.7(14) . . . . ? C102 C103 C104 C105 1(2) . . . . ? N107 C104 C105 C106 177.1(13) . . . . ? C103 C104 C105 C106 -1(2) . . . . ? C104 C105 C106 N101 -1(2) . . . . ? C102 N101 C106 C105 4(2) . . . . ? Ag3 N101 C106 C105 -160.6(11) 4_696 . . . ? C105 C104 N107 C109 -44.3(19) . . . . ? C103 C104 N107 C109 133.8(15) . . . . ? C105 C104 N107 C108 127.6(14) . . . . ? C103 C104 N107 C108 -54.3(17) . . . . ? C104 N107 C109 O110 168.0(12) . . . . ? C108 N107 C109 O110 -3.7(18) . . . . ? C104 N107 C109 C112 -20.0(18) . . . . ? C108 N107 C109 C112 168.3(11) . . . . ? N61 Ag6 N111 C116 -85.3(12) . . . . ? O221 Ag6 N111 C116 123.4(10) . . . . ? N61 Ag6 N111 C112 82.6(12) . . . . ? O221 Ag6 N111 C112 -68.7(9) . . . . ? C116 N111 C112 C113 -0.5(18) . . . . ? Ag6 N111 C112 C113 -169.1(10) . . . . ? C116 N111 C112 C109 174.3(11) . . . . ? Ag6 N111 C112 C109 5.7(13) . . . . ? O110 C109 C112 C113 133.6(15) . . . . ? N107 C109 C112 C113 -38.5(19) . . . . ? O110 C109 C112 N111 -40.7(16) . . . . ? N107 C109 C112 N111 147.3(11) . . . . ? N111 C112 C113 C114 2(2) . . . . ? C109 C112 C113 C114 -172.2(13) . . . . ? C112 C113 C114 C115 -1(2) . . . . ? C113 C114 C115 C116 -1(2) . . . . ? C112 N111 C116 C115 -1.8(19) . . . . ? Ag6 N111 C116 C115 166.1(10) . . . . ? C112 N111 C116 C49 -175.7(11) . . . . ? Ag6 N111 C116 C49 -7.8(16) . . . . ? C114 C115 C116 N111 3(2) . . . . ? C114 C115 C116 C49 176.4(13) . . . . ? O50 C49 C116 N111 117.4(13) . . . . ? N47 C49 C116 N111 -62.4(16) . . . . ? O50 C49 C116 C115 -56.9(17) . . . . ? N47 C49 C116 C115 123.3(13) . . . . ? N71 Ag7 N121 C126 -78.8(11) . . . . ? O231 Ag7 N121 C126 67.5(10) . . . . ? N71 Ag7 N121 C122 85.4(11) . . . . ? O231 Ag7 N121 C122 -128.2(8) . . . . ? C126 N121 C122 C123 -4.3(16) . . . . ? Ag7 N121 C122 C123 -169.2(9) . . . . ? C126 N121 C122 C59 176.6(12) . . . . ? Ag7 N121 C122 C59 11.7(14) . . . . ? O60 C59 C122 C123 62.8(17) . . . . ? N57 C59 C122 C123 -121.4(14) . . . . ? O60 C59 C122 N121 -118.2(13) . . . . ? N57 C59 C122 N121 57.6(16) . . . . ? N121 C122 C123 C124 5.7(19) . . . . ? C59 C122 C123 C124 -175.3(13) . . . . ? C122 C123 C124 C125 -5(2) . . . . ? C123 C124 C125 C126 4(2) . . . . ? C122 N121 C126 C125 3.3(18) . . . . ? Ag7 N121 C126 C125 167.9(10) . . . . ? C122 N121 C126 C39 -172.6(10) . . . . ? Ag7 N121 C126 C39 -8.0(14) . . . . ? C124 C125 C126 N121 -3(2) . . . . ? C124 C125 C126 C39 172.6(12) . . . . ? O40 C39 C126 N121 39.9(17) . . . . ? N37 C39 C126 N121 -141.4(12) . . . . ? O40 C39 C126 C125 -136.1(14) . . . . ? N37 C39 C126 C125 42.5(18) . . . . ? N111 Ag6 O221 S224 54.7(7) . . . . ? N61 Ag6 O221 S224 -111.6(6) . . . . ? Ag6 O221 S224 O223 86.8(7) . . . . ? Ag6 O221 S224 O222 -49.8(8) . . . . ? Ag6 O221 S224 C225 -161.9(6) . . . . ? O223 S224 C225 F227 65.2(13) . . . . ? O222 S224 C225 F227 -174.1(12) . . . . ? O221 S224 C225 F227 -53.4(13) . . . . ? O223 S224 C225 F226 -173.2(12) . . . . ? O222 S224 C225 F226 -52.5(14) . . . . ? O221 S224 C225 F226 68.2(13) . . . . ? O223 S224 C225 F228 -57.3(12) . . . . ? O222 S224 C225 F228 63.4(13) . . . . ? O221 S224 C225 F228 -175.8(10) . . . . ? N121 Ag7 O231 S234 -50.1(9) . . . . ? N71 Ag7 O231 S234 113.0(8) . . . . ? Ag7 O231 S234 O232 51.2(10) . . . . ? Ag7 O231 S234 O233 -85.7(9) . . . . ? Ag7 O231 S234 C235 163.3(9) . . . . ? O232 S234 C235 F236 169.9(16) . . . . ? O233 S234 C235 F236 -65.2(18) . . . . ? O231 S234 C235 F236 51.2(19) . . . . ? O232 S234 C235 F237 -62.9(18) . . . . ? O233 S234 C235 F237 62.1(16) . . . . ? O231 S234 C235 F237 178.5(14) . . . . ? O232 S234 C235 F238 50.9(15) . . . . ? O233 S234 C235 F238 175.8(12) . . . . ? O231 S234 C235 F238 -67.8(14) . . . . ? O201 S204 C205 F208 -169.8(15) . . . . ? O202 S204 C205 F208 71.8(15) . . . . ? O203 S204 C205 F208 -50.9(17) . . . . ? O201 S204 C205 F207 -54.1(14) . . . . ? O202 S204 C205 F207 -172.5(12) . . . . ? O203 S204 C205 F207 64.8(15) . . . . ? O201 S204 C205 F206 66.3(16) . . . . ? O202 S204 C205 F206 -52.1(16) . . . . ? O203 S204 C205 F206 -174.8(14) . . . . ? O213 S214 C215 F216 -179.9(16) . . . . ? O212 S214 C215 F216 58.1(18) . . . . ? O211 S214 C215 F216 -59.8(18) . . . . ? O213 S214 C215 F217 55.7(15) . . . . ? O212 S214 C215 F217 -66.4(14) . . . . ? O211 S214 C215 F217 175.8(13) . . . . ? O213 S214 C215 F218 -55.5(14) . . . . ? O212 S214 C215 F218 -177.6(12) . . . . ? O211 S214 C215 F218 64.6(13) . . . . ? O242 S244 C245 F247 -50(3) . . . . ? O243 S244 C245 F247 -179(2) . . . . ? O241 S244 C245 F247 64(3) . . . . ? O242 S244 C245 F246 -177(2) . . . . ? O243 S244 C245 F246 54(3) . . . . ? O241 S244 C245 F246 -63(3) . . . . ? O242 S244 C245 F248 69(2) . . . . ? O243 S244 C245 F248 -60(2) . . . . ? O241 S244 C245 F248 -177.6(19) . . . . ? O252 S254 C255 F258 170(3) . . . . ? O251 S254 C255 F258 39(4) . . . . ? O253 S254 C255 F258 -74(3) . . . . ? O252 S254 C255 F257 52(3) . . . . ? O251 S254 C255 F257 -79(2) . . . . ? O253 S254 C255 F257 168(3) . . . . ? O252 S254 C255 F256 -57(4) . . . . ? O251 S254 C255 F256 172(3) . . . . ? O253 S254 C255 F256 58(3) . . . . ? _diffrn_measured_fraction_theta_max 0.500 _diffrn_reflns_theta_full 23.26 _diffrn_measured_fraction_theta_full 0.500 _refine_diff_density_max 0.664 _refine_diff_density_min -0.594 _refine_diff_density_rms 0.129