Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 222 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name M.Hosseini 'Igor S. Antipin' 'Sylvie Ferlay' 'Marina N. Kozlova' 'Nathalie Kyritsakas' 'Svetlana Solovieva' _publ_contact_author_name M.Hosseini _publ_contact_author_address ; Laboratoire de Chimie de Coordination Organique Universite Louis Pasteur 4 rue Blaise Pascal Strasbourg 67000 FRANCE ; _publ_contact_author_email HOSSEINI@CHIMIE.U-STRASBG.FR _publ_section_title ; Molecular tectonics: on the formation of 1-D silver coordination networks by thiacalixarenes bearing nitrile groups ; # Attachment 'Hosseini_Comp_2.cif' data_e906a _database_code_depnum_ccdc_archive 'CCDC 656974' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H52 N4 O4 S4' _chemical_formula_sum 'C48 H52 N4 O4 S4' _chemical_formula_weight 877.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P3(2)21 _symmetry_space_group_name_Hall ' P 32 2"' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -z+2/3' _cell_length_a 18.5910(6) _cell_length_b 18.5910(6) _cell_length_c 11.7442(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 3515.3(3) _cell_formula_units_Z 3 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2955 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 23.11 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.243 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392 _exptl_absorpt_coefficient_mu 0.249 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9472 _exptl_absorpt_correction_T_max 0.9707 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21748 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_sigmaI/netI 0.0526 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 27.45 _reflns_number_total 5390 _reflns_number_gt 4229 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1565P)^2^+1.3370P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.54(13) _refine_ls_number_reflns 5390 _refine_ls_number_parameters 260 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1001 _refine_ls_R_factor_gt 0.0815 _refine_ls_wR_factor_ref 0.2258 _refine_ls_wR_factor_gt 0.2107 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.003 _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 S1 S 0.87677(7) 0.64072(8) 1.11400(9) 0.0361(3) Uani 1 1 d . . . C1 C 0.9192(3) 0.8134(3) 0.8732(4) 0.0312(9) Uani 1 1 d . . . C2 C 0.8450(3) 0.7755(3) 0.8119(4) 0.0308(9) Uani 1 1 d . . . H2 H 0.8383 0.8038 0.7490 0.037 Uiso 1 1 calc R . . C3 C 0.7808(3) 0.6971(3) 0.8411(4) 0.0301(9) Uani 1 1 d . . . C4 C 0.7946(3) 0.6567(3) 0.9326(4) 0.0326(9) Uani 1 1 d . . . H4 H 0.7523 0.6020 0.9518 0.039 Uiso 1 1 calc R . . C5 C 0.8649(3) 0.6920(3) 0.9940(3) 0.0299(9) Uani 1 1 d . . . C6 C 0.9300(3) 0.7732(3) 0.9664(4) 0.0289(8) Uani 1 1 d . . . O1 O 1.00164(18) 0.8110(2) 1.0321(3) 0.0337(7) Uani 1 1 d . . . C7 C 0.9931(4) 0.8584(4) 1.1213(4) 0.0507(14) Uani 1 1 d . . . H7A H 0.9396 0.8244 1.1611 0.061 Uiso 1 1 calc R . . H7B H 0.9938 0.9079 1.0891 0.061 Uiso 1 1 calc R . . C8 C 1.0599(4) 0.8834(4) 1.1993(5) 0.0553(15) Uani 1 1 d . . . N1 N 1.1081(5) 0.9044(8) 1.2683(6) 0.129(4) Uani 1 1 d . . . C9 C 0.7012(3) 0.6562(3) 0.7682(4) 0.0338(10) Uani 1 1 d . . . C10 C 0.6615(4) 0.7106(4) 0.7651(6) 0.0581(16) Uani 1 1 d . . . H10A H 0.6984 0.7626 0.7252 0.087 Uiso 1 1 calc R . . H10B H 0.6523 0.7230 0.8430 0.087 Uiso 1 1 calc R . . H10C H 0.6082 0.6813 0.7249 0.087 Uiso 1 1 calc R . . C11 C 0.7243(5) 0.6397(6) 0.6527(6) 0.091(3) Uani 1 1 d . . . H11A H 0.6741 0.6094 0.6063 0.136 Uiso 1 1 calc R . . H11B H 0.7515 0.6065 0.6607 0.136 Uiso 1 1 calc R . . H11C H 0.7624 0.6926 0.6158 0.136 Uiso 1 1 calc R . . C12 C 0.6354(3) 0.5724(4) 0.8192(6) 0.068(2) Uani 1 1 d . . . H12A H 0.5862 0.5473 0.7702 0.102 Uiso 1 1 calc R . . H12B H 0.6199 0.5816 0.8954 0.102 Uiso 1 1 calc R . . H12C H 0.6583 0.5352 0.8245 0.102 Uiso 1 1 calc R . . S2 S 1.0000 0.91450(8) 0.8333 0.0359(4) Uani 1 2 d S . . C13 C 0.9579(3) 0.6217(3) 1.0729(3) 0.0288(8) Uani 1 1 d . . . C14 C 1.0266(3) 0.6475(3) 1.1438(4) 0.0311(9) Uani 1 1 d . . . H14 H 1.0327 0.6813 1.2079 0.037 Uiso 1 1 calc R . . C15 C 1.0872(3) 0.6246(3) 1.1231(4) 0.0316(9) Uani 1 1 d . . . C16 C 1.0785(3) 0.5808(3) 1.0227(4) 0.0343(9) Uani 1 1 d . . . H16 H 1.1205 0.5682 1.0026 0.041 Uiso 1 1 calc R . . C17 C 1.0124(3) 0.5557(2) 0.9534(3) 0.0264(8) Uani 1 1 d . . . C18 C 0.9482(3) 0.5730(3) 0.9769(3) 0.0287(8) Uani 1 1 d . . . O2 O 0.87876(18) 0.54399(18) 0.9078(2) 0.0282(6) Uani 1 1 d . . . C19 C 0.8145(3) 0.4639(3) 0.9427(5) 0.0461(12) Uani 1 1 d . . . H19A H 0.7931 0.4670 1.0186 0.055 Uiso 1 1 calc R . . H19B H 0.8358 0.4246 0.9468 0.055 Uiso 1 1 calc R . . C20 C 0.7491(3) 0.4367(3) 0.8574(5) 0.0486(13) Uani 1 1 d . . . N2 N 0.6973(4) 0.4163(3) 0.7921(6) 0.0725(17) Uani 1 1 d . . . C21 C 1.1578(4) 0.6473(5) 1.2065(6) 0.0694(9) Uani 1 1 d . . . C22 C 1.2041(4) 0.5993(5) 1.1795(6) 0.0694(9) Uani 1 1 d . . . H22A H 1.2181 0.6049 1.0983 0.104 Uiso 1 1 calc R . . H22B H 1.1683 0.5405 1.1982 0.104 Uiso 1 1 calc R . . H22C H 1.2551 0.6223 1.2247 0.104 Uiso 1 1 calc R . . C23 C 1.1237(4) 0.6155(5) 1.3236(6) 0.0694(9) Uani 1 1 d . . . H23A H 1.1633 0.6057 1.3663 0.104 Uiso 1 1 calc R . . H23B H 1.0707 0.5634 1.3170 0.104 Uiso 1 1 calc R . . H23C H 1.1150 0.6568 1.3636 0.104 Uiso 1 1 calc R . . C24 C 1.2193(4) 0.7363(5) 1.1993(6) 0.0694(9) Uani 1 1 d . . . H24A H 1.2354 0.7515 1.1196 0.104 Uiso 1 1 calc R . . H24B H 1.2684 0.7480 1.2442 0.104 Uiso 1 1 calc R . . H24C H 1.1950 0.7687 1.2292 0.104 Uiso 1 1 calc R . . S3 S 1.0000 0.49034(8) 0.8333 0.0376(4) Uani 1 2 d S . . 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 S1 0.0380(6) 0.0514(7) 0.0286(5) 0.0067(5) 0.0054(4) 0.0296(6) C1 0.028(2) 0.032(2) 0.038(2) -0.0075(18) -0.0051(17) 0.0187(18) C2 0.029(2) 0.036(2) 0.033(2) -0.0044(17) -0.0077(17) 0.0203(19) C3 0.032(2) 0.032(2) 0.034(2) -0.0072(17) -0.0072(17) 0.0209(18) C4 0.039(2) 0.026(2) 0.036(2) 0.0038(17) 0.0141(18) 0.0195(19) C5 0.042(2) 0.032(2) 0.0233(18) 0.0029(16) 0.0074(16) 0.0241(19) C6 0.025(2) 0.032(2) 0.033(2) -0.0072(16) -0.0054(16) 0.0170(17) O1 0.0279(15) 0.0434(18) 0.0337(16) -0.0086(13) -0.0065(12) 0.0209(14) C7 0.055(3) 0.064(3) 0.046(3) -0.022(3) -0.016(2) 0.040(3) C8 0.046(3) 0.065(4) 0.039(3) -0.015(3) -0.012(2) 0.016(3) N1 0.071(5) 0.228(11) 0.073(4) -0.059(6) -0.027(4) 0.064(6) C9 0.029(2) 0.034(2) 0.038(2) -0.0056(19) -0.0100(17) 0.0166(19) C10 0.044(3) 0.044(3) 0.091(4) 0.003(3) -0.021(3) 0.026(3) C11 0.057(4) 0.125(7) 0.074(5) -0.063(5) -0.016(3) 0.034(4) C12 0.036(3) 0.039(3) 0.108(5) 0.012(3) -0.035(3) 0.002(2) S2 0.0320(8) 0.0254(5) 0.0524(9) -0.0020(3) -0.0041(7) 0.0160(4) C13 0.029(2) 0.033(2) 0.0261(19) 0.0055(16) 0.0008(16) 0.0167(18) C14 0.032(2) 0.031(2) 0.0287(19) 0.0009(16) -0.0047(17) 0.0147(19) C15 0.028(2) 0.035(2) 0.028(2) 0.0001(17) -0.0033(16) 0.0135(18) C16 0.036(2) 0.037(2) 0.036(2) 0.0061(18) 0.0079(18) 0.0219(19) C17 0.039(2) 0.0210(18) 0.0246(17) 0.0096(14) 0.0079(15) 0.0191(17) C18 0.0234(19) 0.032(2) 0.0287(19) 0.0079(16) -0.0009(15) 0.0125(17) O2 0.0286(14) 0.0271(14) 0.0294(15) 0.0057(11) -0.0027(11) 0.0142(12) C19 0.030(2) 0.033(2) 0.058(3) 0.013(2) -0.011(2) 0.0035(19) C20 0.041(3) 0.037(3) 0.064(3) -0.004(2) -0.012(2) 0.017(2) N2 0.057(3) 0.053(3) 0.106(5) -0.021(3) -0.041(3) 0.027(3) C21 0.0594(19) 0.084(2) 0.0646(19) -0.0010(18) -0.0212(16) 0.0358(18) C22 0.0594(19) 0.084(2) 0.0646(19) -0.0010(18) -0.0212(16) 0.0358(18) C23 0.0594(19) 0.084(2) 0.0646(19) -0.0010(18) -0.0212(16) 0.0358(18) C24 0.0594(19) 0.084(2) 0.0646(19) -0.0010(18) -0.0212(16) 0.0358(18) S3 0.0551(10) 0.0328(5) 0.0324(8) -0.0018(3) -0.0035(7) 0.0275(5) _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 S1 C13 1.779(4) . ? S1 C5 1.776(4) . ? C1 C6 1.395(6) . ? C1 C2 1.395(6) . ? C1 S2 1.784(5) . ? C2 C3 1.388(6) . ? C2 H2 0.9500 . ? C3 C4 1.406(6) . ? C3 C9 1.542(6) . ? C4 C5 1.342(7) . ? C4 H4 0.9500 . ? C5 C6 1.422(6) . ? C6 O1 1.389(5) . ? O1 C7 1.426(6) . ? C7 C8 1.421(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 N1 1.124(8) . ? C9 C11 1.500(8) . ? C9 C10 1.522(7) . ? C9 C12 1.541(7) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? S2 C1 1.784(5) 6_766 ? C13 C14 1.395(6) . ? C13 C18 1.400(6) . ? C14 C15 1.410(6) . ? C14 H14 0.9500 . ? C15 C16 1.396(6) . ? C15 C21 1.518(7) . ? C16 C17 1.349(6) . ? C16 H16 0.9500 . ? C17 C18 1.409(6) . ? C17 S3 1.800(4) . ? C18 O2 1.386(5) . ? O2 C19 1.426(5) . ? C19 C20 1.457(7) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 N2 1.137(7) . ? C21 C24 1.470(11) . ? C21 C23 1.505(10) . ? C21 C22 1.550(11) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? S3 C17 1.800(4) 6_766 ? 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 C13 S1 C5 103.67(19) . . ? C6 C1 C2 120.3(4) . . ? C6 C1 S2 120.0(3) . . ? C2 C1 S2 119.7(3) . . ? C3 C2 C1 121.1(4) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C2 C3 C4 117.3(4) . . ? C2 C3 C9 119.4(4) . . ? C4 C3 C9 123.2(4) . . ? C5 C4 C3 122.8(4) . . ? C5 C4 H4 118.6 . . ? C3 C4 H4 118.6 . . ? C4 C5 C6 120.1(4) . . ? C4 C5 S1 121.0(3) . . ? C6 C5 S1 118.9(3) . . ? C1 C6 O1 121.6(4) . . ? C1 C6 C5 118.3(4) . . ? O1 C6 C5 120.1(4) . . ? C6 O1 C7 110.2(3) . . ? O1 C7 C8 109.1(4) . . ? O1 C7 H7A 109.9 . . ? C8 C7 H7A 109.9 . . ? O1 C7 H7B 109.9 . . ? C8 C7 H7B 109.9 . . ? H7A C7 H7B 108.3 . . ? N1 C8 C7 173.3(7) . . ? C11 C9 C10 113.4(6) . . ? C11 C9 C3 107.5(4) . . ? C10 C9 C3 110.5(4) . . ? C11 C9 C12 108.0(6) . . ? C10 C9 C12 106.1(5) . . ? C3 C9 C12 111.3(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C1 S2 C1 101.5(3) 6_766 . ? C14 C13 C18 120.2(4) . . ? C14 C13 S1 119.4(3) . . ? C18 C13 S1 120.0(3) . . ? C13 C14 C15 121.8(4) . . ? C13 C14 H14 119.1 . . ? C15 C14 H14 119.1 . . ? C16 C15 C14 116.5(4) . . ? C16 C15 C21 122.5(5) . . ? C14 C15 C21 121.0(4) . . ? C17 C16 C15 122.0(4) . . ? C17 C16 H16 119.0 . . ? C15 C16 H16 119.0 . . ? C16 C17 C18 122.2(4) . . ? C16 C17 S3 119.5(3) . . ? C18 C17 S3 118.1(3) . . ? O2 C18 C13 121.1(4) . . ? O2 C18 C17 121.8(4) . . ? C13 C18 C17 117.1(4) . . ? C18 O2 C19 111.6(3) . . ? O2 C19 C20 106.4(4) . . ? O2 C19 H19A 110.4 . . ? C20 C19 H19A 110.4 . . ? O2 C19 H19B 110.4 . . ? C20 C19 H19B 110.4 . . ? H19A C19 H19B 108.6 . . ? N2 C20 C19 178.5(7) . . ? C24 C21 C23 115.6(6) . . ? C24 C21 C15 110.6(5) . . ? C23 C21 C15 110.2(6) . . ? C24 C21 C22 107.0(6) . . ? C23 C21 C22 102.0(6) . . ? C15 C21 C22 111.1(5) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C17 S3 C17 104.6(2) 6_766 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.928 _refine_diff_density_min -0.643 _refine_diff_density_rms 0.112 # Attachment 'Hosseini_Comp_3-SbF6.cif' data_shelxl_3-SbF6 _database_code_depnum_ccdc_archive 'CCDC 656975' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '4(C56 H68 Ag N4 O4 S4), 4(F6 Sb), 7(C2 H2 Cl6)' _chemical_formula_sum 'C232 H280 Ag4 Cl24 F24 N16 O16 S16 Sb4' _chemical_formula_weight 6286.96 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' 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_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' 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 16.4840(3) _cell_length_b 15.0260(4) _cell_length_c 28.9440(6) _cell_angle_alpha 90.00 _cell_angle_beta 94.169(2) _cell_angle_gamma 90.00 _cell_volume 7150.1(3) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 16787 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.878 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.460 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3184 _exptl_absorpt_coefficient_mu 1.052 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9021 _exptl_absorpt_correction_T_max 0.9021 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30216 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_sigmaI/netI 0.0652 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 27.88 _reflns_number_total 17018 _reflns_number_gt 10411 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1800P)^2^+24.7861P] 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 17018 _refine_ls_number_parameters 737 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.1425 _refine_ls_R_factor_gt 0.0952 _refine_ls_wR_factor_ref 0.2959 _refine_ls_wR_factor_gt 0.2798 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.87961(3) 0.17808(5) 0.34380(3) 0.0621(2) Uani 1 1 d . . . S1 S 0.38380(11) 0.04927(11) 0.46152(6) 0.0377(4) Uani 1 1 d . . . C1 C 0.4328(4) 0.1538(4) 0.4578(2) 0.0323(13) Uani 1 1 d . . . C2 C 0.3886(4) 0.2307(4) 0.4429(2) 0.0332(13) Uani 1 1 d . . . C3 C 0.4283(4) 0.3125(4) 0.4461(2) 0.0322(13) Uani 1 1 d . . . C4 C 0.5082(4) 0.3186(4) 0.4649(2) 0.0335(13) Uani 1 1 d . . . H4 H 0.5339 0.3752 0.4669 0.040 Uiso 1 1 calc R . . C5 C 0.5514(4) 0.2440(4) 0.4807(2) 0.0371(14) Uani 1 1 d . . . C6 C 0.5124(4) 0.1604(4) 0.4762(2) 0.0344(13) Uani 1 1 d . . . H6 H 0.5412 0.1081 0.4858 0.041 Uiso 1 1 calc R . . C7 C 0.6396(7) 0.2489(8) 0.5022(5) 0.0883(18) Uani 1 1 d . . . C8 C 0.6708(7) 0.3410(8) 0.5053(5) 0.0883(18) Uani 1 1 d . . . H8A H 0.7291 0.3399 0.5150 0.132 Uiso 1 1 calc R . . H8B H 0.6418 0.3743 0.5281 0.132 Uiso 1 1 calc R . . H8C H 0.6624 0.3697 0.4750 0.132 Uiso 1 1 calc R . . C9 C 0.6914(6) 0.1838(8) 0.4809(5) 0.0883(18) Uani 1 1 d . . . H9A H 0.6987 0.2015 0.4488 0.132 Uiso 1 1 calc R . . H9B H 0.6657 0.1250 0.4811 0.132 Uiso 1 1 calc R . . H9C H 0.7445 0.1813 0.4984 0.132 Uiso 1 1 calc R . . C10 C 0.6370(6) 0.2135(8) 0.5535(4) 0.0883(18) Uani 1 1 d . . . H10A H 0.6927 0.2057 0.5672 0.132 Uiso 1 1 calc R . . H10B H 0.6084 0.1564 0.5533 0.132 Uiso 1 1 calc R . . H10C H 0.6085 0.2567 0.5719 0.132 Uiso 1 1 calc R . . O1 O 0.3105(3) 0.2233(3) 0.42440(18) 0.0426(11) Uani 1 1 d . . . C11 C 0.2531(5) 0.2341(6) 0.4572(4) 0.059(2) Uani 1 1 d . . . H11A H 0.2589 0.2927 0.4727 0.071 Uiso 1 1 calc R . . H11B H 0.2577 0.1864 0.4809 0.071 Uiso 1 1 calc R . . C12 C 0.1708(5) 0.2274(7) 0.4263(4) 0.066(2) Uani 1 1 d . . . H12A H 0.1695 0.2724 0.4013 0.079 Uiso 1 1 calc R . . H12B H 0.1654 0.1677 0.4120 0.079 Uiso 1 1 calc R . . C13 C 0.1021(6) 0.2434(8) 0.4569(5) 0.085(4) Uani 1 1 d . . . H13A H 0.1057 0.2019 0.4836 0.102 Uiso 1 1 calc R . . H13B H 0.1036 0.3052 0.4688 0.102 Uiso 1 1 calc R . . C14 C 0.0271(7) 0.2274(8) 0.4272(5) 0.093(4) Uani 1 1 d . . . N1 N -0.0290(7) 0.2157(8) 0.4038(5) 0.115(4) Uani 1 1 d . . . S2 S 0.37656(11) 0.41440(10) 0.43458(6) 0.0362(4) Uani 1 1 d . . . C15 C 0.3247(4) 0.4056(4) 0.3790(2) 0.0318(13) Uani 1 1 d . . . C16 C 0.2468(4) 0.4424(4) 0.3744(2) 0.0356(14) Uani 1 1 d . . . H16 H 0.2226 0.4624 0.4013 0.043 Uiso 1 1 calc R . . C17 C 0.2038(4) 0.4505(4) 0.3315(2) 0.0357(14) Uani 1 1 d . . . C18 C 0.2408(4) 0.4202(4) 0.2929(2) 0.0361(14) Uani 1 1 d . . . H18 H 0.2125 0.4244 0.2632 0.043 Uiso 1 1 calc R . . C19 C 0.3188(4) 0.3837(4) 0.2969(2) 0.0295(12) Uani 1 1 d . . . C20 C 0.3617(4) 0.3753(4) 0.3401(2) 0.0319(13) Uani 1 1 d . . . C21 C 0.1176(4) 0.4918(6) 0.3271(3) 0.0531(19) Uani 1 1 d . . . C22 C 0.1252(6) 0.5880(7) 0.3444(4) 0.080(3) Uani 1 1 d . . . H22A H 0.1358 0.5883 0.3781 0.119 Uiso 1 1 calc R . . H22B H 0.0745 0.6200 0.3359 0.119 Uiso 1 1 calc R . . H22C H 0.1703 0.6174 0.3301 0.119 Uiso 1 1 calc R . . C23 C 0.0805(6) 0.4906(9) 0.2792(4) 0.086(3) Uani 1 1 d . . . H23A H 0.0222 0.5031 0.2793 0.129 Uiso 1 1 calc R . . H23B H 0.0883 0.4318 0.2655 0.129 Uiso 1 1 calc R . . H23C H 0.1063 0.5359 0.2608 0.129 Uiso 1 1 calc R . . C24 C 0.0636(6) 0.4376(9) 0.3592(5) 0.089(4) Uani 1 1 d . . . H24A H 0.0916 0.4325 0.3901 0.133 Uiso 1 1 calc R . . H24B H 0.0537 0.3781 0.3462 0.133 Uiso 1 1 calc R . . H24C H 0.0116 0.4683 0.3614 0.133 Uiso 1 1 calc R . . O2 O 0.4354(3) 0.3345(3) 0.34440(15) 0.0362(10) Uani 1 1 d . . . C25 C 0.5049(4) 0.3929(5) 0.3426(3) 0.0439(16) Uani 1 1 d . . . H25A H 0.5069 0.4361 0.3685 0.053 Uiso 1 1 calc R . . H25B H 0.5023 0.4262 0.3130 0.053 Uiso 1 1 calc R . . C26 C 0.5773(5) 0.3332(6) 0.3466(3) 0.054(2) Uani 1 1 d . . . H26A H 0.5745 0.2902 0.3206 0.064 Uiso 1 1 calc R . . H26B H 0.5784 0.2993 0.3759 0.064 Uiso 1 1 calc R . . C27 C 0.6547(5) 0.3901(7) 0.3455(3) 0.060(2) Uani 1 1 d . . . H27A H 0.6494 0.4309 0.3185 0.072 Uiso 1 1 calc R . . H27B H 0.6615 0.4266 0.3740 0.072 Uiso 1 1 calc R . . C28 C 0.7267(6) 0.3324(7) 0.3421(3) 0.064(2) Uani 1 1 d . . . N2 N 0.7805(5) 0.2870(7) 0.3392(3) 0.082(3) Uani 1 1 d . . . S3 S 0.36452(12) 0.36431(11) 0.24397(6) 0.0421(4) Uani 1 1 d . . . C29 C 0.4205(4) 0.2636(4) 0.2491(2) 0.0341(14) Uani 1 1 d . . . C30 C 0.4977(4) 0.2639(4) 0.2331(2) 0.0353(14) Uani 1 1 d . . . H30 H 0.5202 0.3187 0.2238 0.042 Uiso 1 1 calc R . . C31 C 0.5437(4) 0.1860(4) 0.2302(2) 0.0371(14) Uani 1 1 d . . . C32 C 0.5093(4) 0.1084(4) 0.2465(2) 0.0363(14) Uani 1 1 d . . . H32 H 0.5400 0.0549 0.2469 0.044 Uiso 1 1 calc R . . C33 C 0.4318(4) 0.1065(4) 0.2620(2) 0.0344(13) Uani 1 1 d . . . C34 C 0.3852(4) 0.1846(4) 0.2631(2) 0.0378(15) Uani 1 1 d . . . C35 C 0.6284(5) 0.1817(5) 0.2123(3) 0.0454(17) Uani 1 1 d . . . C36 C 0.6898(5) 0.1379(6) 0.2484(3) 0.060(2) Uani 1 1 d . . . H36A H 0.7453 0.1527 0.2412 0.090 Uiso 1 1 calc R . . H36B H 0.6826 0.0732 0.2476 0.090 Uiso 1 1 calc R . . H36C H 0.6802 0.1601 0.2794 0.090 Uiso 1 1 calc R . . C37 C 0.6599(6) 0.2736(6) 0.2007(4) 0.065(3) Uani 1 1 d . . . H37A H 0.6226 0.3013 0.1770 0.098 Uiso 1 1 calc R . . H37B H 0.7140 0.2681 0.1889 0.098 Uiso 1 1 calc R . . H37C H 0.6635 0.3106 0.2286 0.098 Uiso 1 1 calc R . . C38 C 0.6221(5) 0.1253(6) 0.1677(3) 0.054(2) Uani 1 1 d . . . H38A H 0.5897 0.1573 0.1433 0.082 Uiso 1 1 calc R . . H38B H 0.5959 0.0684 0.1737 0.082 Uiso 1 1 calc R . . H38C H 0.6767 0.1143 0.1576 0.082 Uiso 1 1 calc R . . O3 O 0.3093(3) 0.1828(3) 0.27907(18) 0.0495(13) Uani 1 1 d . . . C39 C 0.2478(7) 0.1718(11) 0.2446(5) 0.113(3) Uani 1 1 d . . . H39A H 0.2490 0.1123 0.2300 0.135 Uiso 1 1 calc R . . H39B H 0.2481 0.2188 0.2206 0.135 Uiso 1 1 calc R . . C40 C 0.1750(6) 0.1824(11) 0.2765(5) 0.113(3) Uani 1 1 d D . . H40A H 0.1685 0.1274 0.2946 0.135 Uiso 1 1 calc R . . H40B H 0.1858 0.2324 0.2984 0.135 Uiso 1 1 calc R . . C41 C 0.0995(6) 0.2002(11) 0.2463(5) 0.113(3) Uani 1 1 d D . . H41A H 0.1041 0.2580 0.2303 0.135 Uiso 1 1 calc R . . H41B H 0.0916 0.1530 0.2225 0.135 Uiso 1 1 calc R . . C42 C 0.0321(8) 0.2018(11) 0.2744(5) 0.113(3) Uani 1 1 d . . . N3 N -0.0286(5) 0.1926(6) 0.2906(4) 0.082(3) Uani 1 1 d . . . S4 S 0.39209(11) -0.00089(11) 0.27248(6) 0.0401(4) Uani 1 1 d . . . C43 C 0.3405(4) 0.0053(4) 0.3232(2) 0.0335(13) Uani 1 1 d . . . C44 C 0.2611(4) -0.0272(4) 0.3217(3) 0.0388(15) Uani 1 1 d . . . H44 H 0.2353 -0.0448 0.2927 0.047 Uiso 1 1 calc R . . C45 C 0.2184(4) -0.0346(4) 0.3612(2) 0.0384(15) Uani 1 1 d . . . C46 C 0.2579(4) -0.0062(4) 0.4030(2) 0.0368(14) Uani 1 1 d . . . H46 H 0.2297 -0.0092 0.4305 0.044 Uiso 1 1 calc R . . C47 C 0.3370(4) 0.0261(4) 0.4055(2) 0.0334(13) Uani 1 1 d . . . C48 C 0.3798(4) 0.0308(4) 0.3659(2) 0.0316(13) Uani 1 1 d . . . C49 C 0.1324(4) -0.0740(5) 0.3598(3) 0.0463(17) Uani 1 1 d . . . C50 C 0.0733(5) -0.0055(6) 0.3759(4) 0.061(2) Uani 1 1 d . . . H50A H 0.0637 0.0402 0.3520 0.091 Uiso 1 1 calc R . . H50B H 0.0962 0.0222 0.4046 0.091 Uiso 1 1 calc R . . H50C H 0.0217 -0.0346 0.3816 0.091 Uiso 1 1 calc R . . C51 C 0.1353(6) -0.1583(7) 0.3909(5) 0.089(4) Uani 1 1 d . . . H51A H 0.1418 -0.1405 0.4235 0.133 Uiso 1 1 calc R . . H51B H 0.1815 -0.1956 0.3836 0.133 Uiso 1 1 calc R . . H51C H 0.0847 -0.1919 0.3852 0.133 Uiso 1 1 calc R . . C52 C 0.0999(5) -0.1036(8) 0.3107(4) 0.073(3) Uani 1 1 d . . . H52A H 0.0435 -0.1236 0.3115 0.110 Uiso 1 1 calc R . . H52B H 0.1334 -0.1525 0.3003 0.110 Uiso 1 1 calc R . . H52C H 0.1024 -0.0533 0.2893 0.110 Uiso 1 1 calc R . . O4 O 0.4589(3) 0.0614(3) 0.36750(16) 0.0356(10) Uani 1 1 d . . . C53 C 0.5196(4) -0.0052(5) 0.3763(3) 0.0410(15) Uani 1 1 d . . . H53A H 0.5093 -0.0566 0.3553 0.049 Uiso 1 1 calc R . . H53B H 0.5200 -0.0263 0.4088 0.049 Uiso 1 1 calc R . . C54 C 0.5991(4) 0.0381(5) 0.3678(3) 0.0423(16) Uani 1 1 d . . . H54A H 0.6069 0.0910 0.3880 0.051 Uiso 1 1 calc R . . H54B H 0.5974 0.0586 0.3352 0.051 Uiso 1 1 calc R . . C55 C 0.6725(4) -0.0262(5) 0.3773(3) 0.0475(17) Uani 1 1 d . . . H55A H 0.6767 -0.0444 0.4102 0.057 Uiso 1 1 calc R . . H55B H 0.6646 -0.0803 0.3580 0.057 Uiso 1 1 calc R . . C56 C 0.7458(4) 0.0188(6) 0.3663(3) 0.0524(19) Uani 1 1 d . . . N4 N 0.8018(5) 0.0576(6) 0.3563(3) 0.074(2) Uani 1 1 d . . . Sb1 Sb 0.87031(3) 0.74928(4) 0.893615(19) 0.0575(2) Uani 1 1 d D . . F1 F 0.8011(7) 0.6918(8) 0.8512(4) 0.0986(13) Uani 0.678(7) 1 d PD A 1 F2 F 0.9188(7) 0.6502(7) 0.9171(4) 0.0986(13) Uani 0.678(7) 1 d PD A 1 F3 F 0.9461(6) 0.7598(8) 0.8492(4) 0.0986(13) Uani 0.678(7) 1 d PD A 1 F4 F 0.9411(6) 0.8181(8) 0.9325(4) 0.0986(13) Uani 0.678(7) 1 d PD A 1 F5 F 0.8233(7) 0.8571(7) 0.8702(4) 0.0986(13) Uani 0.678(7) 1 d PD A 1 F6 F 0.7964(7) 0.7523(8) 0.9393(4) 0.0986(13) Uani 0.678(7) 1 d PD A 1 F1A F 0.9209(13) 0.6826(15) 0.8512(7) 0.0986(13) Uani 0.322(7) 1 d PD A 2 F2A F 0.8627(15) 0.8502(13) 0.8601(8) 0.0986(13) Uani 0.322(7) 1 d PD A 2 F3A F 0.8162(14) 0.8010(17) 0.9409(7) 0.0986(13) Uani 0.322(7) 1 d PD A 2 F4A F 0.8741(15) 0.6394(13) 0.9275(8) 0.0986(13) Uani 0.322(7) 1 d PD A 2 F5A F 0.9620(12) 0.7611(18) 0.9333(8) 0.0986(13) Uani 0.322(7) 1 d PD A 2 F6A F 0.7729(11) 0.7062(18) 0.8653(8) 0.0986(13) Uani 0.322(7) 1 d PD A 2 C57 C 0.3731(5) 0.1543(6) 0.0868(3) 0.0490(18) Uani 1 1 d . . . H57 H 0.3146 0.1521 0.0750 0.059 Uiso 1 1 calc R . . Cl1 Cl 0.4258(2) 0.06844(17) 0.06048(8) 0.0822(8) Uani 1 1 d . . . Cl2 Cl 0.37949(17) 0.1357(2) 0.14687(7) 0.0742(7) Uani 1 1 d . . . Cl3 Cl 0.41251(17) 0.25610(15) 0.07299(10) 0.0688(5) Uani 1 1 d . . . C58 C 0.8769(13) 0.0171(13) 0.9692(7) 0.0688(5) Uani 0.50 1 d P . . H58 H 0.9149 -0.0324 0.9626 0.083 Uiso 0.50 1 calc PR . . Cl4 Cl 0.7930(3) -0.0278(3) 0.99354(18) 0.0688(5) Uani 0.50 1 d P . . Cl5 Cl 0.9283(3) 0.0918(3) 1.00869(18) 0.0688(5) Uani 0.50 1 d P . . Cl6 Cl 0.8514(3) 0.0731(3) 0.91830(14) 0.0601(11) Uani 0.50 1 d P . . C59 C 0.9139(10) 0.0232(18) 0.4730(7) 0.096(8) Uani 0.50 1 d PD . . H59 H 0.9201 0.0192 0.4390 0.115 Uiso 0.50 1 calc PR . . Cl7 Cl 1.0000 0.0000 0.5000 0.187(4) Uani 1 2 d S . . Cl8 Cl 0.9159(8) 0.1403(7) 0.4897(5) 0.179(5) Uani 0.50 1 d P . . Cl9 Cl 0.8240(3) -0.0233(4) 0.48422(17) 0.0770(14) Uani 0.50 1 d PD . . 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 0.0265(3) 0.0736(5) 0.0862(5) -0.0113(4) 0.0053(3) -0.0024(3) S1 0.0408(9) 0.0303(8) 0.0414(9) 0.0066(6) 0.0001(7) -0.0050(7) C1 0.034(3) 0.031(3) 0.031(3) 0.002(2) -0.002(2) -0.003(3) C2 0.037(3) 0.033(3) 0.030(3) 0.003(2) -0.002(2) 0.004(3) C3 0.039(3) 0.028(3) 0.029(3) 0.004(2) 0.001(2) 0.002(3) C4 0.034(3) 0.029(3) 0.038(3) 0.003(2) 0.002(3) -0.002(3) C5 0.033(3) 0.041(4) 0.037(3) 0.004(3) -0.002(3) -0.001(3) C6 0.032(3) 0.032(3) 0.039(3) 0.002(3) -0.001(3) 0.003(3) C7 0.056(3) 0.080(4) 0.124(5) 0.006(3) -0.032(3) 0.001(3) C8 0.056(3) 0.080(4) 0.124(5) 0.006(3) -0.032(3) 0.001(3) C9 0.056(3) 0.080(4) 0.124(5) 0.006(3) -0.032(3) 0.001(3) C10 0.056(3) 0.080(4) 0.124(5) 0.006(3) -0.032(3) 0.001(3) O1 0.032(2) 0.036(2) 0.057(3) -0.002(2) -0.013(2) 0.004(2) C11 0.036(4) 0.050(5) 0.093(7) -0.021(4) 0.008(4) -0.005(3) C12 0.039(5) 0.066(6) 0.091(7) -0.009(5) 0.000(4) -0.003(4) C13 0.045(5) 0.097(8) 0.109(9) -0.032(7) -0.020(5) 0.012(5) C14 0.059(6) 0.081(7) 0.133(10) -0.034(7) -0.043(7) 0.022(6) N1 0.080(7) 0.095(7) 0.159(11) -0.030(7) -0.059(7) 0.016(6) S2 0.0447(9) 0.0281(8) 0.0353(8) -0.0028(6) -0.0006(7) 0.0066(7) C15 0.033(3) 0.027(3) 0.036(3) 0.004(2) -0.001(2) 0.000(2) C16 0.034(3) 0.029(3) 0.046(4) 0.000(3) 0.011(3) 0.007(3) C17 0.023(3) 0.036(3) 0.049(4) 0.007(3) 0.005(3) 0.003(3) C18 0.037(3) 0.029(3) 0.042(3) 0.007(3) -0.004(3) -0.001(3) C19 0.035(3) 0.021(3) 0.032(3) 0.002(2) 0.001(2) 0.005(2) C20 0.032(3) 0.025(3) 0.039(3) 0.000(2) 0.005(2) 0.009(2) C21 0.028(4) 0.060(5) 0.071(5) 0.007(4) 0.003(3) 0.010(3) C22 0.046(5) 0.063(6) 0.130(9) -0.001(6) 0.005(5) 0.033(5) C23 0.040(5) 0.109(9) 0.105(8) 0.009(7) -0.019(5) 0.023(5) C24 0.039(5) 0.106(9) 0.124(9) 0.031(7) 0.021(5) 0.007(5) O2 0.037(2) 0.029(2) 0.042(2) 0.0007(18) -0.0005(19) 0.0148(19) C25 0.032(3) 0.053(4) 0.047(4) 0.002(3) 0.002(3) 0.007(3) C26 0.038(4) 0.074(6) 0.049(4) -0.008(4) 0.000(3) 0.016(4) C27 0.045(5) 0.070(6) 0.064(5) -0.002(4) 0.006(4) 0.013(4) C28 0.046(5) 0.082(6) 0.062(5) -0.008(5) 0.001(4) 0.005(5) N2 0.039(4) 0.116(7) 0.090(6) -0.047(5) -0.006(4) 0.030(5) S3 0.0597(11) 0.0336(8) 0.0333(8) 0.0053(6) 0.0056(7) 0.0154(8) C29 0.044(4) 0.029(3) 0.029(3) -0.003(2) -0.001(3) 0.004(3) C30 0.040(4) 0.028(3) 0.038(3) -0.002(2) 0.004(3) -0.003(3) C31 0.036(3) 0.032(3) 0.044(4) -0.006(3) 0.003(3) 0.000(3) C32 0.037(3) 0.026(3) 0.046(4) -0.001(3) 0.003(3) 0.000(3) C33 0.039(4) 0.028(3) 0.035(3) -0.005(2) 0.005(3) 0.001(3) C34 0.049(4) 0.035(3) 0.031(3) -0.002(3) 0.008(3) 0.003(3) C35 0.042(4) 0.034(4) 0.060(4) -0.005(3) 0.005(3) -0.003(3) C36 0.037(4) 0.050(5) 0.092(6) -0.015(4) 0.003(4) -0.003(4) C37 0.048(5) 0.044(4) 0.108(8) -0.003(5) 0.029(5) -0.006(4) C38 0.049(5) 0.052(5) 0.064(5) -0.009(4) 0.018(4) 0.002(4) O3 0.049(3) 0.050(3) 0.053(3) 0.014(2) 0.028(2) 0.015(2) C39 0.064(4) 0.140(6) 0.142(6) 0.064(5) 0.052(4) 0.027(4) C40 0.064(4) 0.140(6) 0.142(6) 0.064(5) 0.052(4) 0.027(4) C41 0.064(4) 0.140(6) 0.142(6) 0.064(5) 0.052(4) 0.027(4) C42 0.064(4) 0.140(6) 0.142(6) 0.064(5) 0.052(4) 0.027(4) N3 0.064(5) 0.077(6) 0.111(7) -0.001(5) 0.041(5) 0.015(4) S4 0.0480(10) 0.0276(8) 0.0457(9) -0.0058(7) 0.0093(7) -0.0031(7) C43 0.029(3) 0.028(3) 0.043(3) 0.003(3) 0.000(3) 0.003(2) C44 0.037(4) 0.027(3) 0.051(4) -0.002(3) -0.006(3) -0.001(3) C45 0.030(3) 0.028(3) 0.056(4) 0.001(3) -0.001(3) -0.001(3) C46 0.030(3) 0.029(3) 0.052(4) 0.003(3) 0.004(3) 0.002(3) C47 0.032(3) 0.025(3) 0.043(3) 0.003(2) 0.001(3) 0.003(2) C48 0.026(3) 0.020(3) 0.049(4) -0.002(3) 0.000(3) -0.003(2) C49 0.027(3) 0.040(4) 0.071(5) 0.006(3) -0.001(3) -0.004(3) C50 0.034(4) 0.060(5) 0.090(6) 0.005(5) 0.012(4) 0.002(4) C51 0.041(5) 0.070(6) 0.151(11) 0.047(7) -0.019(6) -0.028(5) C52 0.042(5) 0.091(7) 0.085(7) -0.016(6) -0.003(4) -0.014(5) O4 0.021(2) 0.030(2) 0.056(3) 0.003(2) 0.0030(18) -0.0025(17) C53 0.026(3) 0.038(4) 0.059(4) 0.003(3) 0.003(3) -0.003(3) C54 0.031(3) 0.043(4) 0.053(4) 0.001(3) 0.005(3) -0.005(3) C55 0.035(4) 0.052(4) 0.056(4) 0.002(3) 0.005(3) 0.003(3) C56 0.025(3) 0.064(5) 0.067(5) 0.005(4) -0.007(3) -0.004(3) N4 0.040(4) 0.085(6) 0.096(6) 0.013(5) 0.001(4) -0.007(4) Sb1 0.0361(3) 0.0834(5) 0.0525(3) -0.0030(3) 0.0007(2) 0.0163(3) F1 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F2 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F3 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F4 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F5 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F6 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F1A 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F2A 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F3A 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F4A 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F5A 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) F6A 0.079(3) 0.112(3) 0.104(3) 0.011(2) 0.004(2) 0.011(2) C57 0.046(4) 0.058(5) 0.043(4) 0.001(3) 0.002(3) 0.009(4) Cl1 0.134(2) 0.0591(14) 0.0566(13) -0.0004(10) 0.0306(14) 0.0238(15) Cl2 0.0848(17) 0.0976(19) 0.0406(11) -0.0036(11) 0.0080(10) 0.0104(14) Cl3 0.0731(13) 0.0490(10) 0.0871(13) 0.0013(8) 0.0255(10) 0.0025(8) C58 0.0731(13) 0.0490(10) 0.0871(13) 0.0013(8) 0.0255(10) 0.0025(8) Cl4 0.0731(13) 0.0490(10) 0.0871(13) 0.0013(8) 0.0255(10) 0.0025(8) Cl5 0.0731(13) 0.0490(10) 0.0871(13) 0.0013(8) 0.0255(10) 0.0025(8) Cl6 0.058(2) 0.073(3) 0.051(2) 0.033(2) 0.0141(17) 0.005(2) C59 0.11(2) 0.12(2) 0.056(12) 0.016(12) 0.025(12) -0.025(16) Cl7 0.078(3) 0.408(14) 0.075(3) -0.046(5) 0.004(2) -0.011(5) Cl8 0.185(11) 0.103(6) 0.260(14) -0.015(7) 0.096(10) -0.035(7) Cl9 0.069(3) 0.104(4) 0.060(3) -0.003(3) 0.016(2) -0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N3 2.247(8) 1_655 ? Ag1 N4 2.262(8) . ? Ag1 N1 2.286(10) 1_655 ? Ag1 N2 2.309(8) . ? S1 C1 1.773(6) . ? S1 C47 1.778(7) . ? C1 C6 1.383(9) . ? C1 C2 1.416(9) . ? C2 O1 1.363(8) . ? C2 C3 1.393(9) . ? C3 C4 1.392(9) . ? C3 S2 1.772(6) . ? C4 C5 1.387(9) . ? C4 H4 0.9500 . ? C5 C6 1.413(9) . ? C5 C7 1.542(12) . ? C6 H6 0.9500 . ? C7 C9 1.466(17) . ? C7 C8 1.476(15) . ? C7 C10 1.580(18) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? O1 C11 1.397(10) . ? C11 C12 1.574(12) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.506(15) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.474(14) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 N1 1.119(13) . ? N1 Ag1 2.286(10) 1_455 ? S2 C15 1.770(6) . ? C15 C16 1.395(9) . ? C15 C20 1.397(9) . ? C16 C17 1.388(10) . ? C16 H16 0.9500 . ? C17 C18 1.390(10) . ? C17 C21 1.547(9) . ? C18 C19 1.395(9) . ? C18 H18 0.9500 . ? C19 C20 1.397(9) . ? C19 S3 1.779(6) . ? C20 O2 1.359(7) . ? C21 C23 1.475(13) . ? C21 C22 1.531(14) . ? C21 C24 1.562(13) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? O2 C25 1.447(9) . ? C25 C26 1.492(10) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.538(13) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.480(12) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 N2 1.126(11) . ? S3 C29 1.773(6) . ? C29 C30 1.385(10) . ? C29 C34 1.395(9) . ? C30 C31 1.401(9) . ? C30 H30 0.9500 . ? C31 C32 1.393(9) . ? C31 C35 1.526(10) . ? C32 C33 1.384(9) . ? C32 H32 0.9500 . ? C33 C34 1.406(9) . ? C33 S4 1.775(7) . ? C34 O3 1.364(8) . ? C35 C37 1.521(11) . ? C35 C38 1.542(11) . ? C35 C36 1.548(12) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? O3 C39 1.379(17) . ? C39 C40 1.574(15) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.491(9) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.425(15) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 N3 1.143(13) . ? N3 Ag1 2.247(8) 1_455 ? S4 C43 1.750(7) . ? C43 C44 1.396(9) . ? C43 C48 1.408(9) . ? C44 C45 1.391(10) . ? C44 H44 0.9500 . ? C45 C46 1.399(10) . ? C45 C49 1.534(9) . ? C46 C47 1.389(9) . ? C46 H46 0.9500 . ? C47 C48 1.391(9) . ? C48 O4 1.380(7) . ? C49 C50 1.513(11) . ? C49 C52 1.546(12) . ? C49 C51 1.552(12) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? O4 C53 1.426(8) . ? C53 C54 1.499(9) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.558(10) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.440(11) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 N4 1.147(11) . ? Sb1 F2A 1.799(16) . ? Sb1 F2 1.800(10) . ? Sb1 F1 1.830(10) . ? Sb1 F1A 1.831(16) . ? Sb1 F5A 1.839(16) . ? Sb1 F3A 1.857(16) . ? Sb1 F6 1.863(10) . ? Sb1 F6A 1.864(16) . ? Sb1 F3 1.863(10) . ? Sb1 F4 1.873(10) . ? Sb1 F5 1.900(10) . ? Sb1 F4A 1.919(16) . ? C57 Cl3 1.721(9) . ? C57 Cl2 1.756(8) . ? C57 Cl1 1.760(8) . ? C57 H57 1.0000 . ? C58 Cl6 1.72(2) . ? C58 Cl4 1.73(2) . ? C58 Cl5 1.77(2) . ? C58 H58 1.0000 . ? C59 Cl7 1.61(2) . ? C59 Cl9 1.691(9) . ? C59 Cl8 1.82(3) . ? C59 H59 1.0000 . ? Cl7 C59 1.61(2) 3_756 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ag1 N4 127.2(3) 1_655 . ? N3 Ag1 N1 93.3(5) 1_655 1_655 ? N4 Ag1 N1 115.3(4) . 1_655 ? N3 Ag1 N2 113.6(4) 1_655 . ? N4 Ag1 N2 99.7(3) . . ? N1 Ag1 N2 107.0(3) 1_655 . ? C1 S1 C47 106.7(3) . . ? C6 C1 C2 120.8(6) . . ? C6 C1 S1 117.6(5) . . ? C2 C1 S1 121.0(5) . . ? O1 C2 C3 121.6(6) . . ? O1 C2 C1 120.2(6) . . ? C3 C2 C1 118.1(6) . . ? C4 C3 C2 120.7(6) . . ? C4 C3 S2 116.4(5) . . ? C2 C3 S2 122.2(5) . . ? C5 C4 C3 121.6(6) . . ? C5 C4 H4 119.2 . . ? C3 C4 H4 119.2 . . ? C4 C5 C6 118.0(6) . . ? C4 C5 C7 122.7(7) . . ? C6 C5 C7 119.3(7) . . ? C1 C6 C5 120.7(6) . . ? C1 C6 H6 119.6 . . ? C5 C6 H6 119.6 . . ? C9 C7 C8 116.1(11) . . ? C9 C7 C5 111.0(9) . . ? C8 C7 C5 112.6(8) . . ? C9 C7 C10 103.2(10) . . ? C8 C7 C10 106.9(11) . . ? C5 C7 C10 106.0(9) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C2 O1 C11 112.9(6) . . ? O1 C11 C12 101.8(7) . . ? O1 C11 H11A 111.4 . . ? C12 C11 H11A 111.4 . . ? O1 C11 H11B 111.4 . . ? C12 C11 H11B 111.4 . . ? H11A C11 H11B 109.3 . . ? C13 C12 C11 108.1(8) . . ? C13 C12 H12A 110.1 . . ? C11 C12 H12A 110.1 . . ? C13 C12 H12B 110.1 . . ? C11 C12 H12B 110.1 . . ? H12A C12 H12B 108.4 . . ? C14 C13 C12 105.4(10) . . ? C14 C13 H13A 110.7 . . ? C12 C13 H13A 110.7 . . ? C14 C13 H13B 110.7 . . ? C12 C13 H13B 110.7 . . ? H13A C13 H13B 108.8 . . ? N1 C14 C13 178.6(19) . . ? C14 N1 Ag1 165.5(13) . 1_455 ? C15 S2 C3 107.5(3) . . ? C16 C15 C20 120.2(6) . . ? C16 C15 S2 116.0(5) . . ? C20 C15 S2 123.2(5) . . ? C17 C16 C15 121.9(6) . . ? C17 C16 H16 119.0 . . ? C15 C16 H16 119.0 . . ? C16 C17 C18 117.7(6) . . ? C16 C17 C21 121.1(6) . . ? C18 C17 C21 121.2(6) . . ? C19 C18 C17 121.2(6) . . ? C19 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C18 C19 C20 120.9(6) . . ? C18 C19 S3 116.0(5) . . ? C20 C19 S3 122.5(5) . . ? O2 C20 C15 120.8(6) . . ? O2 C20 C19 120.9(5) . . ? C15 C20 C19 118.1(6) . . ? C23 C21 C22 109.7(8) . . ? C23 C21 C17 112.9(7) . . ? C22 C21 C17 107.4(6) . . ? C23 C21 C24 109.7(9) . . ? C22 C21 C24 109.6(9) . . ? C17 C21 C24 107.5(7) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 O2 C25 115.3(5) . . ? O2 C25 C26 105.3(6) . . ? O2 C25 H25A 110.7 . . ? C26 C25 H25A 110.7 . . ? O2 C25 H25B 110.7 . . ? C26 C25 H25B 110.7 . . ? H25A C25 H25B 108.8 . . ? C25 C26 C27 108.9(7) . . ? C25 C26 H26A 109.9 . . ? C27 C26 H26A 109.9 . . ? C25 C26 H26B 109.9 . . ? C27 C26 H26B 109.9 . . ? H26A C26 H26B 108.3 . . ? C28 C27 C26 110.3(8) . . ? C28 C27 H27A 109.6 . . ? C26 C27 H27A 109.6 . . ? C28 C27 H27B 109.6 . . ? C26 C27 H27B 109.6 . . ? H27A C27 H27B 108.1 . . ? N2 C28 C27 178.5(11) . . ? C28 N2 Ag1 169.2(10) . . ? C29 S3 C19 108.6(3) . . ? C30 C29 C34 120.9(6) . . ? C30 C29 S3 117.1(5) . . ? C34 C29 S3 121.6(5) . . ? C29 C30 C31 122.1(6) . . ? C29 C30 H30 118.9 . . ? C31 C30 H30 118.9 . . ? C32 C31 C30 116.3(6) . . ? C32 C31 C35 119.0(6) . . ? C30 C31 C35 124.6(6) . . ? C33 C32 C31 122.4(6) . . ? C33 C32 H32 118.8 . . ? C31 C32 H32 118.8 . . ? C32 C33 C34 120.6(6) . . ? C32 C33 S4 115.8(5) . . ? C34 C33 S4 123.1(5) . . ? O3 C34 C29 121.9(6) . . ? O3 C34 C33 120.5(6) . . ? C29 C34 C33 117.6(6) . . ? C37 C35 C31 111.9(6) . . ? C37 C35 C38 108.5(7) . . ? C31 C35 C38 107.4(6) . . ? C37 C35 C36 108.6(7) . . ? C31 C35 C36 111.0(7) . . ? C38 C35 C36 109.5(7) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 O3 C39 113.7(6) . . ? O3 C39 C40 96.7(11) . . ? O3 C39 H39A 112.4 . . ? C40 C39 H39A 112.4 . . ? O3 C39 H39B 112.4 . . ? C40 C39 H39B 112.4 . . ? H39A C39 H39B 110.0 . . ? C41 C40 C39 108.4(11) . . ? C41 C40 H40A 110.0 . . ? C39 C40 H40A 110.0 . . ? C41 C40 H40B 110.0 . . ? C39 C40 H40B 110.0 . . ? H40A C40 H40B 108.4 . . ? C42 C41 C40 108.7(11) . . ? C42 C41 H41A 109.9 . . ? C40 C41 H41A 109.9 . . ? C42 C41 H41B 109.9 . . ? C40 C41 H41B 110.0 . . ? H41A C41 H41B 108.3 . . ? N3 C42 C41 167(2) . . ? C42 N3 Ag1 161.0(12) . 1_455 ? C43 S4 C33 107.6(3) . . ? C44 C43 C48 119.6(6) . . ? C44 C43 S4 117.8(5) . . ? C48 C43 S4 122.1(5) . . ? C45 C44 C43 122.2(6) . . ? C45 C44 H44 118.9 . . ? C43 C44 H44 118.9 . . ? C44 C45 C46 117.1(6) . . ? C44 C45 C49 122.1(6) . . ? C46 C45 C49 120.7(6) . . ? C47 C46 C45 121.9(6) . . ? C47 C46 H46 119.1 . . ? C45 C46 H46 119.1 . . ? C46 C47 C48 120.4(6) . . ? C46 C47 S1 117.4(5) . . ? C48 C47 S1 121.9(5) . . ? O4 C48 C47 121.6(6) . . ? O4 C48 C43 119.6(6) . . ? C47 C48 C43 118.8(6) . . ? C50 C49 C45 110.1(6) . . ? C50 C49 C52 106.9(7) . . ? C45 C49 C52 113.0(7) . . ? C50 C49 C51 111.7(8) . . ? C45 C49 C51 108.0(6) . . ? C52 C49 C51 107.0(8) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C48 O4 C53 114.8(5) . . ? O4 C53 C54 106.0(5) . . ? O4 C53 H53A 110.5 . . ? C54 C53 H53A 110.5 . . ? O4 C53 H53B 110.5 . . ? C54 C53 H53B 110.5 . . ? H53A C53 H53B 108.7 . . ? C53 C54 C55 112.2(6) . . ? C53 C54 H54A 109.2 . . ? C55 C54 H54A 109.2 . . ? C53 C54 H54B 109.2 . . ? C55 C54 H54B 109.2 . . ? H54A C54 H54B 107.9 . . ? C56 C55 C54 108.8(6) . . ? C56 C55 H55A 109.9 . . ? C54 C55 H55A 109.9 . . ? C56 C55 H55B 109.9 . . ? C54 C55 H55B 109.9 . . ? H55A C55 H55B 108.3 . . ? N4 C56 C55 176.5(9) . . ? C56 N4 Ag1 157.4(8) . . ? F2A Sb1 F2 155.8(9) . . ? F2A Sb1 F1 91.2(9) . . ? F2 Sb1 F1 95.8(5) . . ? F2A Sb1 F1A 96.7(11) . . ? F2 Sb1 F1A 65.7(8) . . ? F1 Sb1 F1A 65.4(8) . . ? F2A Sb1 F5A 106.0(11) . . ? F2 Sb1 F5A 61.5(9) . . ? F1 Sb1 F5A 155.3(9) . . ? F1A Sb1 F5A 94.4(11) . . ? F2A Sb1 F3A 91.5(11) . . ? F2 Sb1 F3A 107.0(8) . . ? F1 Sb1 F3A 112.4(9) . . ? F1A Sb1 F3A 171.5(11) . . ? F5A Sb1 F3A 85.3(11) . . ? F2A Sb1 F6 109.8(9) . . ? F2 Sb1 F6 92.7(5) . . ? F1 Sb1 F6 94.5(5) . . ? F1A Sb1 F6 147.3(9) . . ? F5A Sb1 F6 96.1(9) . . ? F3A Sb1 F6 24.9(8) . . ? F2A Sb1 F6A 91.8(11) . . ? F2 Sb1 F6A 102.9(9) . . ? F1 Sb1 F6A 21.0(8) . . ? F1A Sb1 F6A 86.3(11) . . ? F5A Sb1 F6A 161.9(12) . . ? F3A Sb1 F6A 91.4(11) . . ? F6 Sb1 F6A 74.5(9) . . ? F2A Sb1 F3 65.2(9) . . ? F2 Sb1 F3 91.7(5) . . ? F1 Sb1 F3 89.7(5) . . ? F1A Sb1 F3 39.1(8) . . ? F5A Sb1 F3 82.0(9) . . ? F3A Sb1 F3 148.7(9) . . ? F6 Sb1 F3 173.6(5) . . ? F6A Sb1 F3 109.0(9) . . ? F2A Sb1 F4 82.8(9) . . ? F2 Sb1 F4 89.4(5) . . ? F1 Sb1 F4 173.9(5) . . ? F1A Sb1 F4 114.3(8) . . ? F5A Sb1 F4 28.8(7) . . ? F3A Sb1 F4 68.7(9) . . ? F6 Sb1 F4 88.3(5) . . ? F6A Sb1 F4 159.2(9) . . ? F3 Sb1 F4 87.0(5) . . ? F2A Sb1 F5 22.9(7) . . ? F2 Sb1 F5 177.3(5) . . ? F1 Sb1 F5 86.8(5) . . ? F1A Sb1 F5 114.9(8) . . ? F5A Sb1 F5 115.9(9) . . ? F3A Sb1 F5 72.6(8) . . ? F6 Sb1 F5 87.8(5) . . ? F6A Sb1 F5 79.8(9) . . ? F3 Sb1 F5 87.6(5) . . ? F4 Sb1 F5 88.0(5) . . ? F2A Sb1 F4A 177.2(10) . . ? F2 Sb1 F4A 25.6(7) . . ? F1 Sb1 F4A 86.1(8) . . ? F1A Sb1 F4A 82.6(11) . . ? F5A Sb1 F4A 76.7(11) . . ? F3A Sb1 F4A 89.1(11) . . ? F6 Sb1 F4A 69.9(8) . . ? F6A Sb1 F4A 85.4(11) . . ? F3 Sb1 F4A 115.3(8) . . ? F4 Sb1 F4A 99.9(8) . . ? F5 Sb1 F4A 156.0(8) . . ? Cl3 C57 Cl2 112.0(5) . . ? Cl3 C57 Cl1 110.1(4) . . ? Cl2 C57 Cl1 108.4(4) . . ? Cl3 C57 H57 108.7 . . ? Cl2 C57 H57 108.7 . . ? Cl1 C57 H57 108.7 . . ? Cl6 C58 Cl4 112.7(12) . . ? Cl6 C58 Cl5 108.6(10) . . ? Cl4 C58 Cl5 110.1(11) . . ? Cl6 C58 H58 108.5 . . ? Cl4 C58 H58 108.5 . . ? Cl5 C58 H58 108.5 . . ? Cl7 C59 Cl9 125.0(14) . . ? Cl7 C59 Cl8 94.8(11) . . ? Cl9 C59 Cl8 110.3(14) . . ? Cl7 C59 H59 108.5 . . ? Cl9 C59 H59 108.5 . . ? Cl8 C59 H59 108.5 . . ? C59 Cl7 C59 179.998(4) 3_756 . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.970 _refine_diff_density_min -1.731 _refine_diff_density_rms 0.176 # Attachment 'Hosseini_Comp_3.cif' data_e764a _database_code_depnum_ccdc_archive 'CCDC 656976' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H68 N4 O4 S4, C H Cl3' _chemical_formula_sum 'C57 H69 Cl3 N4 O4 S4' _chemical_formula_weight 1108.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.8603(8) _cell_length_b 15.2097(8) _cell_length_c 25.1404(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5682.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 1826 _cell_measurement_theta_min 2.86 _cell_measurement_theta_max 18.69 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.296 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2344 _exptl_absorpt_coefficient_mu 0.357 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9652 _exptl_absorpt_correction_T_max 0.9824 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34181 _diffrn_reflns_av_R_equivalents 0.0524 _diffrn_reflns_av_sigmaI/netI 0.0952 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 27.69 _reflns_number_total 12247 _reflns_number_gt 6367 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.45(8) _refine_ls_number_reflns 12247 _refine_ls_number_parameters 643 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1526 _refine_ls_R_factor_gt 0.0695 _refine_ls_wR_factor_ref 0.1753 _refine_ls_wR_factor_gt 0.1422 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.000 _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 S1 S 0.50652(10) 0.82351(9) 0.65541(6) 0.0329(4) Uani 1 1 d . . . C1 C 0.5083(4) 0.9251(3) 0.6902(2) 0.0271(12) Uani 1 1 d . . . C2 C 0.5313(3) 1.0038(4) 0.6657(2) 0.0256(12) Uani 1 1 d . . . C3 C 0.5251(3) 1.0825(3) 0.6938(2) 0.0273(13) Uani 1 1 d . . . C4 C 0.4921(4) 1.0811(3) 0.7459(2) 0.0266(12) Uani 1 1 d . . . H4 H 0.4884 1.1349 0.7651 0.032 Uiso 1 1 calc R . . C5 C 0.4648(4) 1.0043(4) 0.7707(2) 0.0300(13) Uani 1 1 d . . . C6 C 0.4746(4) 0.9256(3) 0.7426(2) 0.0295(13) Uani 1 1 d . . . H6 H 0.4584 0.8717 0.7591 0.035 Uiso 1 1 calc R . . O1 O 0.5594(3) 1.0047(2) 0.61315(14) 0.0327(9) Uani 1 1 d . . . C7 C 0.4860(4) 1.0182(4) 0.5759(2) 0.0405(16) Uani 1 1 d . . . H7A H 0.4461 1.0660 0.5884 0.049 Uiso 1 1 calc R . . H7B H 0.4499 0.9638 0.5723 0.049 Uiso 1 1 calc R . . C8 C 0.5284(5) 1.0424(4) 0.5234(2) 0.055(2) Uani 1 1 d . . . H8A H 0.5672 1.0946 0.5283 0.066 Uiso 1 1 calc R . . H8B H 0.4805 1.0579 0.4977 0.066 Uiso 1 1 calc R . . C9 C 0.5848(5) 0.9667(5) 0.5008(2) 0.056(2) Uani 1 1 d . . . H9A H 0.6211 0.9888 0.4706 0.067 Uiso 1 1 calc R . . H9B H 0.6268 0.9456 0.5285 0.067 Uiso 1 1 calc R . . C10 C 0.5297(5) 0.8938(5) 0.4828(3) 0.0492(19) Uani 1 1 d . . . N1 N 0.4846(5) 0.8381(5) 0.4685(3) 0.082(2) Uani 1 1 d . . . C11 C 0.4250(4) 1.0079(3) 0.8272(2) 0.0304(13) Uani 1 1 d . . . C12 C 0.4888(4) 1.0572(4) 0.8650(2) 0.0382(15) Uani 1 1 d . . . H12A H 0.5481 1.0289 0.8646 0.057 Uiso 1 1 calc R . . H12B H 0.4643 1.0556 0.9012 0.057 Uiso 1 1 calc R . . H12C H 0.4947 1.1184 0.8534 0.057 Uiso 1 1 calc R . . C13 C 0.3343(4) 1.0596(4) 0.8240(2) 0.0384(15) Uani 1 1 d . . . H13A H 0.3465 1.1213 0.8155 0.058 Uiso 1 1 calc R . . H13B H 0.3032 1.0559 0.8583 0.058 Uiso 1 1 calc R . . H13C H 0.2962 1.0339 0.7962 0.058 Uiso 1 1 calc R . . C14 C 0.4043(5) 0.9168(4) 0.8502(2) 0.0458(17) Uani 1 1 d . . . H14A H 0.3614 0.8863 0.8271 0.069 Uiso 1 1 calc R . . H14B H 0.3784 0.9232 0.8858 0.069 Uiso 1 1 calc R . . H14C H 0.4601 0.8825 0.8525 0.069 Uiso 1 1 calc R . . S2 S 0.54257(10) 1.18657(9) 0.66404(6) 0.0316(3) Uani 1 1 d . . . C15 C 0.6556(4) 1.1824(3) 0.6410(2) 0.0296(13) Uani 1 1 d . . . C16 C 0.7282(4) 1.1587(3) 0.6719(2) 0.0274(13) Uani 1 1 d . . . C17 C 0.8148(4) 1.1566(3) 0.6495(2) 0.0290(13) Uani 1 1 d . . . C18 C 0.8268(4) 1.1859(3) 0.5975(2) 0.0302(13) Uani 1 1 d . . . H18 H 0.8853 1.1843 0.5823 0.036 Uiso 1 1 calc R . . C19 C 0.7555(4) 1.2176(4) 0.5670(2) 0.0303(14) Uani 1 1 d . . . C20 C 0.6711(4) 1.2136(3) 0.5891(2) 0.0284(13) Uani 1 1 d . . . H20 H 0.6211 1.2326 0.5685 0.034 Uiso 1 1 calc R . . O2 O 0.7200(3) 1.1361(2) 0.72513(14) 0.0327(9) Uani 1 1 d . . . C21 C 0.6982(4) 1.2118(4) 0.7593(2) 0.0360(15) Uani 1 1 d . . . H21A H 0.6347 1.2297 0.7541 0.043 Uiso 1 1 calc R . . H21B H 0.7375 1.2623 0.7506 0.043 Uiso 1 1 calc R . . C22 C 0.7133(4) 1.1829(5) 0.8162(2) 0.0456(16) Uani 1 1 d . . . H22A H 0.6841 1.1251 0.8216 0.055 Uiso 1 1 calc R . . H22B H 0.6839 1.2256 0.8403 0.055 Uiso 1 1 calc R . . C23 C 0.8128(4) 1.1754(4) 0.8314(2) 0.0416(16) Uani 1 1 d . . . H23A H 0.8175 1.1493 0.8674 0.050 Uiso 1 1 calc R . . H23B H 0.8433 1.1352 0.8062 0.050 Uiso 1 1 calc R . . C24 C 0.8585(4) 1.2601(5) 0.8310(2) 0.0431(17) Uani 1 1 d . . . N2 N 0.8895(4) 1.3289(4) 0.8313(3) 0.0669(19) Uani 1 1 d . . . C25 C 0.7691(4) 1.2595(4) 0.5111(2) 0.0333(15) Uani 1 1 d . . . C26 C 0.7613(5) 1.3585(4) 0.5168(2) 0.0449(17) Uani 1 1 d . . . H26A H 0.8081 1.3799 0.5411 0.067 Uiso 1 1 calc R . . H26B H 0.7019 1.3734 0.5312 0.067 Uiso 1 1 calc R . . H26C H 0.7688 1.3862 0.4819 0.067 Uiso 1 1 calc R . . C27 C 0.6964(5) 1.2280(5) 0.4720(2) 0.059(2) Uani 1 1 d . . . H27A H 0.6372 1.2477 0.4843 0.089 Uiso 1 1 calc R . . H27B H 0.6973 1.1636 0.4701 0.089 Uiso 1 1 calc R . . H27C H 0.7085 1.2525 0.4366 0.089 Uiso 1 1 calc R . . C28 C 0.8611(5) 1.2367(5) 0.4874(3) 0.072(3) Uani 1 1 d . . . H28A H 0.8669 1.2640 0.4522 0.107 Uiso 1 1 calc R . . H28B H 0.8666 1.1728 0.4839 0.107 Uiso 1 1 calc R . . H28C H 0.9087 1.2588 0.5108 0.107 Uiso 1 1 calc R . . S3 S 0.91347(10) 1.13980(10) 0.68706(6) 0.0344(4) Uani 1 1 d . . . C29 C 0.9145(4) 1.0321(3) 0.7144(2) 0.0285(13) Uani 1 1 d . . . C30 C 0.8834(4) 0.9564(4) 0.6889(2) 0.0277(13) Uani 1 1 d . . . C31 C 0.9000(4) 0.8751(3) 0.7117(2) 0.0259(12) Uani 1 1 d . . . C32 C 0.9501(4) 0.8691(4) 0.7584(2) 0.0300(13) Uani 1 1 d . . . H32 H 0.9613 0.8127 0.7732 0.036 Uiso 1 1 calc R . . C33 C 0.9844(4) 0.9429(4) 0.7841(2) 0.0324(14) Uani 1 1 d . . . C34 C 0.9633(4) 1.0240(4) 0.7616(2) 0.0321(14) Uani 1 1 d . . . H34 H 0.9829 1.0760 0.7791 0.039 Uiso 1 1 calc R . . O3 O 0.8362(3) 0.9635(2) 0.64163(13) 0.0291(9) Uani 1 1 d . . . C35 C 0.8957(4) 0.9555(4) 0.5963(2) 0.0345(14) Uani 1 1 d . . . H35A H 0.9273 0.8981 0.5971 0.041 Uiso 1 1 calc R . . H35B H 0.9413 1.0030 0.5967 0.041 Uiso 1 1 calc R . . C36 C 0.8373(4) 0.9624(4) 0.5473(2) 0.0361(15) Uani 1 1 d . . . H36A H 0.8062 1.0200 0.5470 0.043 Uiso 1 1 calc R . . H36B H 0.7909 0.9157 0.5480 0.043 Uiso 1 1 calc R . . C37 C 0.8946(4) 0.9531(4) 0.4972(2) 0.0442(17) Uani 1 1 d . . . H37A H 0.9227 0.8941 0.4968 0.053 Uiso 1 1 calc R . . H37B H 0.8552 0.9577 0.4655 0.053 Uiso 1 1 calc R . . C38 C 0.9645(5) 1.0192(5) 0.4937(2) 0.0423(17) Uani 1 1 d . . . N3 N 1.0199(4) 1.0718(4) 0.4917(2) 0.0517(15) Uani 1 1 d . . . C39 C 1.0425(4) 0.9326(4) 0.8330(2) 0.0366(15) Uani 1 1 d . . . C40 C 0.9966(5) 0.8741(5) 0.8744(2) 0.0516(18) Uani 1 1 d . . . H40A H 0.9401 0.9014 0.8858 0.077 Uiso 1 1 calc R . . H40B H 1.0364 0.8669 0.9052 0.077 Uiso 1 1 calc R . . H40C H 0.9840 0.8163 0.8588 0.077 Uiso 1 1 calc R . . C41 C 1.0659(6) 1.0214(4) 0.8591(3) 0.063(2) Uani 1 1 d . . . H41A H 1.0928 1.0604 0.8325 0.094 Uiso 1 1 calc R . . H41B H 1.1086 1.0118 0.8882 0.094 Uiso 1 1 calc R . . H41C H 1.0109 1.0483 0.8731 0.094 Uiso 1 1 calc R . . C42 C 1.1315(4) 0.8878(4) 0.8159(2) 0.0412(16) Uani 1 1 d . . . H42A H 1.1187 0.8286 0.8024 0.062 Uiso 1 1 calc R . . H42B H 1.1721 0.8837 0.8465 0.062 Uiso 1 1 calc R . . H42C H 1.1602 0.9227 0.7878 0.062 Uiso 1 1 calc R . . S4 S 0.87574(10) 0.77191(9) 0.68219(6) 0.0340(4) Uani 1 1 d . . . C43 C 0.7764(4) 0.7792(3) 0.6439(2) 0.0275(13) Uani 1 1 d . . . C44 C 0.6939(4) 0.8093(3) 0.6632(2) 0.0265(12) Uani 1 1 d . . . C45 C 0.6181(4) 0.8008(3) 0.6323(2) 0.0281(13) Uani 1 1 d . . . C46 C 0.6234(4) 0.7589(3) 0.5826(2) 0.0295(13) Uani 1 1 d . . . H46 H 0.5701 0.7522 0.5621 0.035 Uiso 1 1 calc R . . C47 C 0.7033(4) 0.7274(3) 0.5627(2) 0.0279(13) Uani 1 1 d . . . C48 C 0.7803(4) 0.7390(3) 0.5943(2) 0.0280(13) Uani 1 1 d . . . H48 H 0.8368 0.7187 0.5814 0.034 Uiso 1 1 calc R . . O4 O 0.6916(3) 0.8496(2) 0.71251(13) 0.0296(9) Uani 1 1 d . . . C49 C 0.6672(7) 0.7922(5) 0.7552(2) 0.0863(15) Uani 1 1 d D . . H49A H 0.7009 0.7363 0.7521 0.104 Uiso 1 1 calc R . . H49B H 0.6021 0.7787 0.7532 0.104 Uiso 1 1 calc R . . C50 C 0.6876(7) 0.8342(5) 0.8069(2) 0.0863(15) Uani 1 1 d D . . H50A H 0.6297 0.8376 0.8263 0.104 Uiso 1 1 calc R . . H50B H 0.7255 0.7918 0.8266 0.104 Uiso 1 1 calc R . . C51 C 0.7283(7) 0.9158(5) 0.8131(3) 0.0863(15) Uani 1 1 d D . . H51A H 0.6915 0.9583 0.7928 0.104 Uiso 1 1 calc R . . H51B H 0.7873 0.9122 0.7949 0.104 Uiso 1 1 calc R . . C52 C 0.7446(7) 0.9543(6) 0.8630(3) 0.0863(15) Uani 1 1 d . . . N4 N 0.7579(4) 0.9877(4) 0.9012(2) 0.0515(15) Uani 1 1 d . . . C53 C 0.7123(4) 0.6800(4) 0.5085(2) 0.0329(14) Uani 1 1 d . . . C54 C 0.6203(4) 0.6629(5) 0.4829(2) 0.0508(19) Uani 1 1 d . . . H54A H 0.6283 0.6281 0.4504 0.076 Uiso 1 1 calc R . . H54B H 0.5918 0.7191 0.4740 0.076 Uiso 1 1 calc R . . H54C H 0.5820 0.6306 0.5079 0.076 Uiso 1 1 calc R . . C55 C 0.7682(5) 0.7384(4) 0.4708(2) 0.055(2) Uani 1 1 d . . . H55A H 0.8292 0.7451 0.4851 0.082 Uiso 1 1 calc R . . H55B H 0.7398 0.7963 0.4678 0.082 Uiso 1 1 calc R . . H55C H 0.7712 0.7109 0.4356 0.082 Uiso 1 1 calc R . . C56 C 0.7582(5) 0.5911(4) 0.5165(2) 0.0470(18) Uani 1 1 d . . . H56A H 0.7617 0.5603 0.4823 0.070 Uiso 1 1 calc R . . H56B H 0.7233 0.5558 0.5417 0.070 Uiso 1 1 calc R . . H56C H 0.8191 0.6003 0.5304 0.070 Uiso 1 1 calc R . . C57 C 0.3292(5) 0.9688(5) 0.1685(3) 0.0527(19) Uani 1 1 d . . . H57 H 0.3691 1.0169 0.1819 0.063 Uiso 1 1 calc R . . Cl1 Cl 0.33938(13) 0.88075(13) 0.21188(7) 0.0616(5) Uani 1 1 d . . . Cl2 Cl 0.36484(14) 0.94202(14) 0.10396(7) 0.0673(6) Uani 1 1 d . . . Cl3 Cl 0.21841(15) 1.00962(19) 0.16757(11) 0.1048(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0290(8) 0.0322(7) 0.0375(8) -0.0093(6) 0.0024(7) -0.0033(7) C1 0.021(3) 0.033(3) 0.027(3) -0.006(2) -0.002(3) 0.003(3) C2 0.019(3) 0.037(3) 0.021(3) -0.003(3) 0.004(2) -0.004(3) C3 0.018(3) 0.031(3) 0.033(3) 0.001(2) 0.000(2) 0.000(2) C4 0.028(3) 0.023(3) 0.028(3) -0.001(2) -0.001(3) 0.004(3) C5 0.027(3) 0.035(3) 0.029(3) 0.005(3) 0.001(3) -0.002(3) C6 0.027(3) 0.027(3) 0.034(3) 0.001(2) 0.006(3) -0.003(3) O1 0.033(2) 0.039(2) 0.026(2) 0.0025(18) 0.0007(18) 0.001(2) C7 0.043(4) 0.053(4) 0.026(3) -0.002(3) -0.004(3) 0.013(3) C8 0.087(6) 0.049(4) 0.030(3) 0.009(3) -0.004(4) -0.015(4) C9 0.053(5) 0.089(6) 0.025(3) 0.001(4) 0.008(3) 0.006(5) C10 0.046(5) 0.064(5) 0.038(4) -0.002(4) -0.021(3) 0.019(4) N1 0.085(6) 0.071(5) 0.091(5) -0.016(4) -0.042(5) 0.015(4) C11 0.034(4) 0.031(3) 0.026(3) 0.000(3) 0.004(3) 0.001(3) C12 0.041(4) 0.041(3) 0.033(3) 0.002(3) 0.003(3) 0.002(3) C13 0.036(4) 0.039(3) 0.040(4) 0.003(3) 0.004(3) 0.005(3) C14 0.053(4) 0.040(3) 0.044(4) 0.008(3) 0.018(3) 0.002(3) S2 0.0303(8) 0.0294(7) 0.0352(8) 0.0041(6) 0.0026(7) 0.0017(7) C15 0.027(3) 0.027(3) 0.034(3) 0.000(3) -0.001(3) 0.005(3) C16 0.034(3) 0.024(3) 0.024(3) 0.000(2) 0.000(3) -0.004(2) C17 0.028(3) 0.029(3) 0.030(3) 0.006(2) 0.001(3) 0.000(3) C18 0.030(3) 0.031(3) 0.030(3) 0.000(3) 0.000(3) -0.003(3) C19 0.034(4) 0.030(3) 0.026(3) 0.003(2) 0.002(3) 0.003(3) C20 0.029(3) 0.030(3) 0.026(3) 0.003(2) -0.003(3) 0.003(3) O2 0.040(2) 0.034(2) 0.024(2) 0.0064(17) 0.0021(18) 0.004(2) C21 0.045(4) 0.036(3) 0.027(3) -0.009(3) -0.004(3) 0.007(3) C22 0.049(4) 0.054(4) 0.034(4) 0.002(3) 0.000(3) -0.001(4) C23 0.041(4) 0.051(4) 0.033(3) 0.005(3) -0.001(3) 0.007(3) C24 0.036(4) 0.065(5) 0.028(3) -0.005(3) 0.003(3) 0.007(4) N2 0.063(5) 0.070(4) 0.067(4) -0.006(4) 0.005(4) -0.024(4) C25 0.045(4) 0.031(3) 0.024(3) 0.005(3) 0.007(3) 0.005(3) C26 0.053(5) 0.047(4) 0.035(4) 0.009(3) -0.002(3) -0.006(4) C27 0.090(6) 0.065(5) 0.022(3) 0.002(3) -0.017(4) -0.017(5) C28 0.078(6) 0.086(6) 0.051(5) 0.023(4) 0.032(4) 0.042(5) S3 0.0297(9) 0.0329(8) 0.0406(9) 0.0057(7) -0.0053(7) -0.0044(7) C29 0.031(3) 0.026(3) 0.028(3) -0.002(2) -0.001(3) 0.000(3) C30 0.026(3) 0.033(3) 0.023(3) -0.003(3) -0.002(3) 0.007(3) C31 0.025(3) 0.029(3) 0.023(3) -0.002(2) -0.001(2) -0.003(3) C32 0.031(3) 0.027(3) 0.031(3) 0.002(2) -0.004(3) 0.006(3) C33 0.028(3) 0.041(3) 0.028(3) -0.002(3) 0.001(3) 0.006(3) C34 0.028(3) 0.036(3) 0.033(3) -0.001(3) 0.000(3) -0.005(3) O3 0.024(2) 0.040(2) 0.023(2) 0.0035(17) -0.0033(18) 0.0023(18) C35 0.036(4) 0.043(3) 0.024(3) -0.002(3) 0.000(3) -0.002(3) C36 0.038(4) 0.042(3) 0.028(3) 0.004(3) -0.003(3) -0.001(3) C37 0.044(4) 0.054(4) 0.034(4) -0.002(3) 0.003(3) 0.001(4) C38 0.038(4) 0.057(4) 0.031(4) 0.001(3) 0.005(3) 0.007(4) N3 0.046(4) 0.061(4) 0.048(4) -0.001(3) 0.008(3) 0.007(3) C39 0.040(4) 0.037(3) 0.033(3) -0.005(3) -0.013(3) -0.001(3) C40 0.047(4) 0.079(5) 0.029(3) 0.010(3) -0.003(3) 0.010(4) C41 0.094(6) 0.048(4) 0.047(4) -0.017(3) -0.034(4) 0.015(4) C42 0.042(4) 0.043(4) 0.038(4) 0.001(3) -0.009(3) -0.001(3) S4 0.0321(9) 0.0308(8) 0.0390(9) -0.0041(7) -0.0045(7) 0.0044(7) C43 0.029(3) 0.027(3) 0.027(3) -0.002(2) 0.000(3) -0.003(3) C44 0.036(3) 0.020(3) 0.023(3) -0.003(2) 0.003(3) 0.002(3) C45 0.024(3) 0.024(3) 0.036(3) -0.001(2) 0.001(3) -0.005(3) C46 0.039(4) 0.025(3) 0.025(3) 0.002(2) -0.005(3) -0.002(3) C47 0.036(4) 0.024(3) 0.024(3) 0.003(2) -0.002(3) 0.003(3) C48 0.026(3) 0.029(3) 0.029(3) -0.002(2) 0.000(3) -0.001(3) O4 0.036(2) 0.030(2) 0.0225(19) -0.0031(17) 0.0034(18) -0.0063(18) C49 0.134(4) 0.090(3) 0.035(2) -0.014(2) 0.013(3) -0.051(3) C50 0.134(4) 0.090(3) 0.035(2) -0.014(2) 0.013(3) -0.051(3) C51 0.134(4) 0.090(3) 0.035(2) -0.014(2) 0.013(3) -0.051(3) C52 0.134(4) 0.090(3) 0.035(2) -0.014(2) 0.013(3) -0.051(3) N4 0.051(4) 0.060(4) 0.044(3) -0.009(3) -0.003(3) 0.001(3) C53 0.046(4) 0.031(3) 0.022(3) -0.001(2) -0.001(3) 0.005(3) C54 0.053(5) 0.068(5) 0.031(3) -0.024(3) -0.003(3) -0.002(4) C55 0.089(6) 0.048(4) 0.027(3) -0.005(3) 0.024(4) -0.016(4) C56 0.063(5) 0.040(4) 0.038(4) -0.008(3) -0.005(4) 0.007(4) C57 0.040(4) 0.074(5) 0.044(4) 0.008(4) -0.002(4) 0.000(4) Cl1 0.0527(12) 0.0687(12) 0.0635(12) 0.0177(10) 0.0030(10) -0.0120(10) Cl2 0.0664(14) 0.0877(15) 0.0477(11) 0.0000(10) -0.0008(10) -0.0149(12) Cl3 0.0450(13) 0.149(2) 0.120(2) 0.0405(18) 0.0108(14) 0.0226(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.776(5) . ? S1 C45 1.792(6) . ? C1 C2 1.388(7) . ? C1 C6 1.409(7) . ? C2 O1 1.386(6) . ? C2 C3 1.392(7) . ? C3 C4 1.399(7) . ? C3 S2 1.770(5) . ? C4 C5 1.384(7) . ? C4 H4 0.9500 . ? C5 C6 1.397(7) . ? C5 C11 1.540(7) . ? C6 H6 0.9500 . ? O1 C7 1.451(7) . ? C7 C8 1.509(8) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.532(9) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.451(10) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 N1 1.138(9) . ? C11 C14 1.534(7) . ? C11 C12 1.539(8) . ? C11 C13 1.562(8) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? S2 C15 1.778(6) . ? C15 C16 1.377(7) . ? C15 C20 1.408(7) . ? C16 O2 1.388(6) . ? C16 C17 1.405(8) . ? C17 C18 1.394(7) . ? C17 S3 1.763(6) . ? C18 C19 1.393(8) . ? C18 H18 0.9500 . ? C19 C20 1.373(8) . ? C19 C25 1.557(7) . ? C20 H20 0.9500 . ? O2 C21 1.474(6) . ? C21 C22 1.512(8) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.531(9) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.458(9) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 N2 1.142(8) . ? C25 C26 1.517(8) . ? C25 C28 1.531(8) . ? C25 C27 1.539(9) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? S3 C29 1.777(5) . ? C29 C30 1.396(7) . ? C29 C34 1.396(7) . ? C30 O3 1.383(6) . ? C30 C31 1.386(7) . ? C31 C32 1.393(7) . ? C31 S4 1.773(5) . ? C32 C33 1.391(7) . ? C32 H32 0.9500 . ? C33 C34 1.393(7) . ? C33 C39 1.512(8) . ? C34 H34 0.9500 . ? O3 C35 1.447(6) . ? C35 C36 1.512(7) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.528(8) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.448(9) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 N3 1.150(8) . ? C39 C40 1.530(8) . ? C39 C41 1.540(8) . ? C39 C42 1.549(8) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? S4 C43 1.766(6) . ? C43 C48 1.390(7) . ? C43 C44 1.395(7) . ? C44 C45 1.374(7) . ? C44 O4 1.384(6) . ? C45 C46 1.404(7) . ? C46 C47 1.374(8) . ? C46 H46 0.9500 . ? C47 C48 1.405(7) . ? C47 C53 1.546(7) . ? C48 H48 0.9500 . ? O4 C49 1.431(8) . ? C49 C50 1.478(7) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.389(7) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.405(9) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 N4 1.104(8) . ? C53 C56 1.527(8) . ? C53 C54 1.533(8) . ? C53 C55 1.542(8) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 Cl1 1.734(7) . ? C57 Cl2 1.755(7) . ? C57 Cl3 1.760(7) . ? C57 H57 1.0000 . ? 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 C1 S1 C45 108.3(3) . . ? C2 C1 C6 119.8(5) . . ? C2 C1 S1 122.3(4) . . ? C6 C1 S1 117.4(4) . . ? O1 C2 C1 120.4(5) . . ? O1 C2 C3 119.6(5) . . ? C1 C2 C3 120.0(5) . . ? C2 C3 C4 119.0(5) . . ? C2 C3 S2 123.0(4) . . ? C4 C3 S2 117.4(4) . . ? C5 C4 C3 122.4(5) . . ? C5 C4 H4 118.8 . . ? C3 C4 H4 118.8 . . ? C4 C5 C6 117.8(5) . . ? C4 C5 C11 119.8(5) . . ? C6 C5 C11 122.4(5) . . ? C5 C6 C1 120.9(5) . . ? C5 C6 H6 119.6 . . ? C1 C6 H6 119.6 . . ? C2 O1 C7 113.0(4) . . ? O1 C7 C8 106.6(5) . . ? O1 C7 H7A 110.4 . . ? C8 C7 H7A 110.4 . . ? O1 C7 H7B 110.4 . . ? C8 C7 H7B 110.4 . . ? H7A C7 H7B 108.6 . . ? C7 C8 C9 111.7(5) . . ? C7 C8 H8A 109.3 . . ? C9 C8 H8A 109.3 . . ? C7 C8 H8B 109.3 . . ? C9 C8 H8B 109.3 . . ? H8A C8 H8B 107.9 . . ? C10 C9 C8 112.4(6) . . ? C10 C9 H9A 109.1 . . ? C8 C9 H9A 109.1 . . ? C10 C9 H9B 109.1 . . ? C8 C9 H9B 109.1 . . ? H9A C9 H9B 107.9 . . ? N1 C10 C9 178.3(8) . . ? C14 C11 C12 109.3(5) . . ? C14 C11 C5 113.2(5) . . ? C12 C11 C5 110.5(5) . . ? C14 C11 C13 107.5(5) . . ? C12 C11 C13 108.6(4) . . ? C5 C11 C13 107.6(4) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C3 S2 C15 104.1(3) . . ? C16 C15 C20 118.8(5) . . ? C16 C15 S2 124.5(4) . . ? C20 C15 S2 116.4(4) . . ? C15 C16 O2 122.7(5) . . ? C15 C16 C17 119.9(5) . . ? O2 C16 C17 117.4(5) . . ? C18 C17 C16 119.0(5) . . ? C18 C17 S3 116.3(4) . . ? C16 C17 S3 123.4(4) . . ? C19 C18 C17 121.9(5) . . ? C19 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? C20 C19 C18 117.3(5) . . ? C20 C19 C25 120.1(5) . . ? C18 C19 C25 122.5(5) . . ? C19 C20 C15 122.6(5) . . ? C19 C20 H20 118.7 . . ? C15 C20 H20 118.7 . . ? C16 O2 C21 112.8(4) . . ? O2 C21 C22 106.9(5) . . ? O2 C21 H21A 110.3 . . ? C22 C21 H21A 110.3 . . ? O2 C21 H21B 110.3 . . ? C22 C21 H21B 110.3 . . ? H21A C21 H21B 108.6 . . ? C21 C22 C23 113.8(5) . . ? C21 C22 H22A 108.8 . . ? C23 C22 H22A 108.8 . . ? C21 C22 H22B 108.8 . . ? C23 C22 H22B 108.8 . . ? H22A C22 H22B 107.7 . . ? C24 C23 C22 112.5(5) . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23B 109.1 . . ? C22 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? N2 C24 C23 175.9(7) . . ? C26 C25 C28 109.3(6) . . ? C26 C25 C27 108.4(5) . . ? C28 C25 C27 107.9(5) . . ? C26 C25 C19 108.1(5) . . ? C28 C25 C19 112.1(5) . . ? C27 C25 C19 111.0(5) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C17 S3 C29 110.4(3) . . ? C30 C29 C34 119.3(5) . . ? C30 C29 S3 125.4(4) . . ? C34 C29 S3 114.5(4) . . ? O3 C30 C31 121.0(5) . . ? O3 C30 C29 119.8(5) . . ? C31 C30 C29 119.1(5) . . ? C30 C31 C32 120.1(5) . . ? C30 C31 S4 125.5(4) . . ? C32 C31 S4 113.8(4) . . ? C33 C32 C31 122.3(5) . . ? C33 C32 H32 118.9 . . ? C31 C32 H32 118.9 . . ? C32 C33 C34 116.4(5) . . ? C32 C33 C39 120.2(5) . . ? C34 C33 C39 123.4(5) . . ? C33 C34 C29 122.6(5) . . ? C33 C34 H34 118.7 . . ? C29 C34 H34 118.7 . . ? C30 O3 C35 111.1(4) . . ? O3 C35 C36 106.5(5) . . ? O3 C35 H35A 110.4 . . ? C36 C35 H35A 110.4 . . ? O3 C35 H35B 110.4 . . ? C36 C35 H35B 110.4 . . ? H35A C35 H35B 108.6 . . ? C35 C36 C37 110.2(5) . . ? C35 C36 H36A 109.6 . . ? C37 C36 H36A 109.6 . . ? C35 C36 H36B 109.6 . . ? C37 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? C38 C37 C36 112.7(5) . . ? C38 C37 H37A 109.1 . . ? C36 C37 H37A 109.1 . . ? C38 C37 H37B 109.1 . . ? C36 C37 H37B 109.1 . . ? H37A C37 H37B 107.8 . . ? N3 C38 C37 179.1(7) . . ? C33 C39 C40 111.0(5) . . ? C33 C39 C41 112.6(5) . . ? C40 C39 C41 108.7(5) . . ? C33 C39 C42 107.9(5) . . ? C40 C39 C42 108.3(5) . . ? C41 C39 C42 108.2(5) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C43 S4 C31 110.0(3) . . ? C48 C43 C44 119.5(5) . . ? C48 C43 S4 115.2(4) . . ? C44 C43 S4 124.4(4) . . ? C45 C44 O4 121.9(5) . . ? C45 C44 C43 119.5(5) . . ? O4 C44 C43 118.6(5) . . ? C44 C45 C46 120.0(5) . . ? C44 C45 S1 123.8(4) . . ? C46 C45 S1 115.3(4) . . ? C47 C46 C45 122.0(5) . . ? C47 C46 H46 119.0 . . ? C45 C46 H46 119.0 . . ? C46 C47 C48 117.0(5) . . ? C46 C47 C53 123.9(5) . . ? C48 C47 C53 119.0(5) . . ? C43 C48 C47 121.9(5) . . ? C43 C48 H48 119.1 . . ? C47 C48 H48 119.1 . . ? C44 O4 C49 114.1(4) . . ? O4 C49 C50 110.1(6) . . ? O4 C49 H49A 109.6 . . ? C50 C49 H49A 109.6 . . ? O4 C49 H49B 109.6 . . ? C50 C49 H49B 109.6 . . ? H49A C49 H49B 108.2 . . ? C51 C50 C49 125.1(7) . . ? C51 C50 H50A 106.0 . . ? C49 C50 H50A 106.0 . . ? C51 C50 H50B 106.0 . . ? C49 C50 H50B 106.0 . . ? H50A C50 H50B 106.3 . . ? C50 C51 C52 123.3(7) . . ? C50 C51 H51A 106.5 . . ? C52 C51 H51A 106.5 . . ? C50 C51 H51B 106.5 . . ? C52 C51 H51B 106.5 . . ? H51A C51 H51B 106.5 . . ? N4 C52 C51 177.2(9) . . ? C56 C53 C54 107.6(5) . . ? C56 C53 C55 110.4(5) . . ? C54 C53 C55 108.7(5) . . ? C56 C53 C47 109.7(5) . . ? C54 C53 C47 111.8(5) . . ? C55 C53 C47 108.7(5) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Cl1 C57 Cl2 112.1(4) . . ? Cl1 C57 Cl3 111.2(4) . . ? Cl2 C57 Cl3 110.6(4) . . ? Cl1 C57 H57 107.6 . . ? Cl2 C57 H57 107.6 . . ? Cl3 C57 H57 107.6 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.69 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.007 _refine_diff_density_min -1.139 _refine_diff_density_rms 0.080 # Attachment 'Hosseini_Comp_3-AgBF4.cif' data_e984a _database_code_depnum_ccdc_archive 'CCDC 656977' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C112 H136 Ag2 N8 O8 S8), 0.5(C6 H16 O2), 2(C3 H8 O), 8( C H Cl3)' _chemical_formula_sum 'C241 H304 Ag4 B4 Cl24 F16 N16 O19 S16' _chemical_formula_weight 5871.48 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' 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' 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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 20.780(2) _cell_length_b 15.006(3) _cell_length_c 23.042(2) _cell_angle_alpha 90.00 _cell_angle_beta 96.081(4) _cell_angle_gamma 90.00 _cell_volume 7144.9(17) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2577 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 20.41 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3030 _exptl_absorpt_coefficient_mu 0.680 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8874 _exptl_absorpt_correction_T_max 0.8990 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 74628 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_sigmaI/netI 0.1132 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 0.89 _diffrn_reflns_theta_max 27.59 _reflns_number_total 30720 _reflns_number_gt 17499 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.2000P)^2^+0.5277P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.45(2) _refine_ls_number_reflns 30720 _refine_ls_number_parameters 1399 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1717 _refine_ls_R_factor_gt 0.1057 _refine_ls_wR_factor_ref 0.3317 _refine_ls_wR_factor_gt 0.2830 _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_restrained_S_all 1.104 _refine_ls_shift/su_max 0.017 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.52769(5) 0.56087(9) 0.15049(4) 0.0595(3) Uani 1 1 d . . . Ag2 Ag 0.03964(5) 0.61143(10) 0.65332(4) 0.0673(3) Uani 1 1 d . . . S1 S 0.38743(11) 0.80732(15) 0.49979(11) 0.0310(5) Uani 1 1 d . . . C1 C 0.4237(4) 0.7046(6) 0.4806(4) 0.0241(18) Uani 1 1 d . . . C2 C 0.3960(4) 0.6214(6) 0.4896(4) 0.0265(19) Uani 1 1 d . . . C3 C 0.4310(4) 0.5442(6) 0.4807(4) 0.0262(19) Uani 1 1 d . . . C4 C 0.4941(4) 0.5531(7) 0.4627(4) 0.034(2) Uani 1 1 d . . . H4 H 0.5177 0.5007 0.4558 0.041 Uiso 1 1 calc R . . C5 C 0.5219(5) 0.6340(6) 0.4551(5) 0.039(2) Uani 1 1 d . . . C6 C 0.4854(4) 0.7108(6) 0.4642(4) 0.032(2) Uani 1 1 d . . . H6 H 0.5037 0.7679 0.4590 0.038 Uiso 1 1 calc R . . O1 O 0.3369(3) 0.6171(5) 0.5098(2) 0.0286(13) Uani 1 1 d . . . C7 C 0.3394(5) 0.6114(10) 0.5713(4) 0.046(2) Uani 1 1 d . . . H7A H 0.3674 0.6589 0.5899 0.055 Uiso 1 1 calc R . . H7B H 0.3569 0.5529 0.5851 0.055 Uiso 1 1 calc R . . C8 C 0.2711(5) 0.6223(7) 0.5862(4) 0.037(2) Uani 1 1 d . . . H8A H 0.2549 0.6821 0.5736 0.045 Uiso 1 1 calc R . . H8B H 0.2431 0.5772 0.5648 0.045 Uiso 1 1 calc R . . C9 C 0.2677(5) 0.6119(10) 0.6504(5) 0.052(3) Uani 1 1 d . . . H9A H 0.2970 0.6556 0.6718 0.062 Uiso 1 1 calc R . . H9B H 0.2824 0.5514 0.6627 0.062 Uiso 1 1 calc R . . C10 C 0.1980(6) 0.6267(9) 0.6656(5) 0.054(3) Uani 1 1 d . . . N1 N 0.1499(5) 0.6294(10) 0.6735(5) 0.081(4) Uani 1 1 d . . . C11 C 0.5918(5) 0.6446(7) 0.4405(6) 0.049(3) Uani 1 1 d . . . C12 C 0.6326(5) 0.6881(10) 0.4966(5) 0.062(4) Uani 1 1 d . . . H12A H 0.6211 0.7512 0.4993 0.093 Uiso 1 1 calc R . . H12B H 0.6789 0.6828 0.4928 0.093 Uiso 1 1 calc R . . H12C H 0.6225 0.6569 0.5319 0.093 Uiso 1 1 calc R . . C13 C 0.6219(8) 0.5536(11) 0.4297(11) 0.131(9) Uani 1 1 d . . . H13A H 0.6077 0.5101 0.4574 0.196 Uiso 1 1 calc R . . H13B H 0.6692 0.5585 0.4351 0.196 Uiso 1 1 calc R . . H13C H 0.6079 0.5341 0.3898 0.196 Uiso 1 1 calc R . . C14 C 0.5974(6) 0.7107(10) 0.3914(5) 0.059(3) Uani 1 1 d . . . H14A H 0.5809 0.6835 0.3542 0.089 Uiso 1 1 calc R . . H14B H 0.6429 0.7272 0.3904 0.089 Uiso 1 1 calc R . . H14C H 0.5721 0.7641 0.3981 0.089 Uiso 1 1 calc R . . S2 S 0.40758(11) 0.43652(15) 0.49849(12) 0.0356(6) Uani 1 1 d . . . C16 C 0.3247(4) 0.4251(6) 0.4711(4) 0.029(2) Uani 1 1 d . . . C17 C 0.3041(4) 0.4329(5) 0.4123(3) 0.0233(18) Uani 1 1 d . . . C18 C 0.2395(4) 0.4157(5) 0.3928(3) 0.0213(17) Uani 1 1 d . . . C19 C 0.1965(4) 0.3898(6) 0.4318(4) 0.0281(19) Uani 1 1 d . . . H19 H 0.1522 0.3808 0.4182 0.034 Uiso 1 1 calc R . . C20 C 0.2179(4) 0.3765(6) 0.4917(4) 0.0273(19) Uani 1 1 d . . . C21 C 0.2819(4) 0.3965(6) 0.5101(4) 0.0234(18) Uani 1 1 d . . . H21 H 0.2971 0.3906 0.5503 0.028 Uiso 1 1 calc R . . O2 O 0.3463(3) 0.4599(4) 0.3726(3) 0.0272(13) Uani 1 1 d . . . C22 C 0.3813(5) 0.3861(7) 0.3491(5) 0.041(3) Uani 1 1 d . . . H22A H 0.3506 0.3396 0.3332 0.049 Uiso 1 1 calc R . . H22B H 0.4117 0.3592 0.3802 0.049 Uiso 1 1 calc R . . C23 C 0.4185(5) 0.4237(8) 0.3007(5) 0.040(2) Uani 1 1 d . . . H23A H 0.3879 0.4531 0.2709 0.048 Uiso 1 1 calc R . . H23B H 0.4497 0.4691 0.3174 0.048 Uiso 1 1 calc R . . C24 C 0.4549(5) 0.3505(8) 0.2719(5) 0.050(3) Uani 1 1 d . . . H24A H 0.4920 0.3300 0.2992 0.060 Uiso 1 1 calc R . . H24B H 0.4258 0.2991 0.2626 0.060 Uiso 1 1 calc R . . C25 C 0.4784(7) 0.3839(10) 0.2184(7) 0.072(4) Uani 1 1 d . . . N2 N 0.4993(5) 0.4194(8) 0.1810(5) 0.068 Uani 1 1 d . . . C26 C 0.1716(8) 0.3422(11) 0.5352(7) 0.080(2) Uani 1 1 d . . . C27 C 0.1670(7) 0.4140(10) 0.5820(7) 0.080(2) Uani 1 1 d . . . H27A H 0.1988 0.4017 0.6155 0.120 Uiso 1 1 calc R . . H27B H 0.1234 0.4137 0.5946 0.120 Uiso 1 1 calc R . . H27C H 0.1757 0.4726 0.5657 0.120 Uiso 1 1 calc R . . C28 C 0.1929(7) 0.2569(10) 0.5603(7) 0.080(2) Uani 1 1 d . . . H28A H 0.1947 0.2130 0.5290 0.120 Uiso 1 1 calc R . . H28B H 0.1623 0.2367 0.5871 0.120 Uiso 1 1 calc R . . H28C H 0.2360 0.2636 0.5817 0.120 Uiso 1 1 calc R . . C29 C 0.1017(7) 0.3267(11) 0.5026(7) 0.080(2) Uani 1 1 d . . . H29A H 0.1051 0.2940 0.4662 0.120 Uiso 1 1 calc R . . H29B H 0.0808 0.3844 0.4936 0.120 Uiso 1 1 calc R . . H29C H 0.0757 0.2921 0.5276 0.120 Uiso 1 1 calc R . . S3 S 0.21038(12) 0.41628(14) 0.31808(10) 0.0309(5) Uani 1 1 d . . . C30 C 0.2293(4) 0.5219(6) 0.2895(4) 0.028(2) Uani 1 1 d . . . C31 C 0.2149(4) 0.6022(6) 0.3164(3) 0.0232(17) Uani 1 1 d . . . C32 C 0.2241(4) 0.6817(6) 0.2878(4) 0.0242(19) Uani 1 1 d . . . C33 C 0.2432(4) 0.6810(6) 0.2307(4) 0.0272(19) Uani 1 1 d . . . H33 H 0.2470 0.7357 0.2105 0.033 Uiso 1 1 calc R . . C34 C 0.2563(4) 0.6018(7) 0.2040(3) 0.0289(19) Uani 1 1 d . . . C35 C 0.2499(4) 0.5224(6) 0.2352(4) 0.028(2) Uani 1 1 d . . . H35 H 0.2601 0.4675 0.2179 0.034 Uiso 1 1 calc R . . O3 O 0.1957(3) 0.6026(4) 0.3722(2) 0.0287(13) Uani 1 1 d . . . C36 C 0.1275(5) 0.6002(8) 0.3738(4) 0.039(2) Uani 1 1 d . . . H36A H 0.1092 0.5443 0.3562 0.047 Uiso 1 1 calc R . . H36B H 0.1066 0.6514 0.3523 0.047 Uiso 1 1 calc R . . C37 C 0.1173(5) 0.6050(8) 0.4381(4) 0.044(2) Uani 1 1 d . . . H37A H 0.1407 0.5551 0.4591 0.053 Uiso 1 1 calc R . . H37B H 0.1358 0.6614 0.4547 0.053 Uiso 1 1 calc R . . C38 C 0.0473(5) 0.6002(11) 0.4474(5) 0.057(3) Uani 1 1 d . . . H38A H 0.0238 0.6481 0.4245 0.068 Uiso 1 1 calc R . . H38B H 0.0296 0.5424 0.4324 0.068 Uiso 1 1 calc R . . C39 C 0.0353(6) 0.6090(10) 0.5078(5) 0.056(3) Uani 1 1 d . . . N3 N 0.0270(5) 0.6094(9) 0.5560(4) 0.067(3) Uani 1 1 d . . . C40 C 0.2768(5) 0.5971(6) 0.1413(4) 0.034(2) Uani 1 1 d . . . C41 C 0.3438(5) 0.5456(9) 0.1424(5) 0.053(3) Uani 1 1 d . . . H41A H 0.3593 0.5487 0.1037 0.080 Uiso 1 1 calc R . . H41B H 0.3377 0.4831 0.1529 0.080 Uiso 1 1 calc R . . H41C H 0.3757 0.5732 0.1713 0.080 Uiso 1 1 calc R . . C42 C 0.2813(8) 0.6883(8) 0.1156(5) 0.072(5) Uani 1 1 d . . . H42A H 0.2380 0.7148 0.1095 0.109 Uiso 1 1 calc R . . H42B H 0.2994 0.6840 0.0781 0.109 Uiso 1 1 calc R . . H42C H 0.3094 0.7258 0.1424 0.109 Uiso 1 1 calc R . . C43 C 0.2259(5) 0.5391(7) 0.1035(4) 0.043(3) Uani 1 1 d . . . H43A H 0.1827 0.5649 0.1047 0.065 Uiso 1 1 calc R . . H43B H 0.2264 0.4783 0.1191 0.065 Uiso 1 1 calc R . . H43C H 0.2365 0.5377 0.0631 0.065 Uiso 1 1 calc R . . S4 S 0.19767(12) 0.78671(15) 0.31128(9) 0.0313(5) Uani 1 1 d . . . C44 C 0.2229(4) 0.7972(5) 0.3879(4) 0.0225(17) Uani 1 1 d . . . C45 C 0.2864(4) 0.7857(6) 0.4099(4) 0.0241(18) Uani 1 1 d . . . C46 C 0.3051(4) 0.8080(5) 0.4683(4) 0.0223(17) Uani 1 1 d . . . C47 C 0.2591(4) 0.8402(6) 0.5020(4) 0.0259(19) Uani 1 1 d . . . H47 H 0.2716 0.8526 0.5421 0.031 Uiso 1 1 calc R . . C48 C 0.1955(4) 0.8551(5) 0.4800(4) 0.0237(18) Uani 1 1 d . . . C49 C 0.1777(4) 0.8305(5) 0.4228(4) 0.0225(18) Uani 1 1 d . . . H49 H 0.1338 0.8365 0.4070 0.027 Uiso 1 1 calc R . . O4 O 0.3306(3) 0.7502(4) 0.3746(3) 0.0270(13) Uani 1 1 d . . . C50 C 0.3681(6) 0.8183(7) 0.3484(6) 0.049(3) Uani 1 1 d . . . H50A H 0.4000 0.8457 0.3781 0.058 Uiso 1 1 calc R . . H50B H 0.3395 0.8656 0.3303 0.058 Uiso 1 1 calc R . . C51 C 0.4020(6) 0.7702(8) 0.3027(5) 0.053(3) Uani 1 1 d . . . H51A H 0.3737 0.7732 0.2654 0.064 Uiso 1 1 calc R . . H51B H 0.4420 0.8037 0.2972 0.064 Uiso 1 1 calc R . . C52 C 0.4197(7) 0.6779(10) 0.3132(5) 0.062(4) Uani 1 1 d . . . H52A H 0.3799 0.6417 0.3132 0.075 Uiso 1 1 calc R . . H52B H 0.4444 0.6725 0.3522 0.075 Uiso 1 1 calc R . . C53 C 0.4596(5) 0.6421(8) 0.2683(5) 0.047(3) Uani 1 1 d . . . N4 N 0.4882(4) 0.6162(8) 0.2317(4) 0.055(2) Uani 1 1 d . . . C54 C 0.1471(5) 0.8927(7) 0.5199(4) 0.033(2) Uani 1 1 d . . . C55 C 0.1439(6) 0.8266(10) 0.5711(5) 0.060(3) Uani 1 1 d . . . H55A H 0.1151 0.8504 0.5984 0.090 Uiso 1 1 calc R . . H55B H 0.1874 0.8185 0.5914 0.090 Uiso 1 1 calc R . . H55C H 0.1273 0.7692 0.5559 0.090 Uiso 1 1 calc R . . C56 C 0.0785(5) 0.8966(9) 0.4884(6) 0.057(3) Uani 1 1 d . . . H56A H 0.0778 0.9371 0.4550 0.086 Uiso 1 1 calc R . . H56B H 0.0486 0.9182 0.5153 0.086 Uiso 1 1 calc R . . H56C H 0.0654 0.8368 0.4746 0.086 Uiso 1 1 calc R . . C57 C 0.1692(7) 0.9837(8) 0.5407(6) 0.060(3) Uani 1 1 d . . . H57A H 0.1892 1.0144 0.5096 0.090 Uiso 1 1 calc R . . H57B H 0.2009 0.9779 0.5751 0.090 Uiso 1 1 calc R . . H57C H 0.1319 1.0182 0.5509 0.090 Uiso 1 1 calc R . . S6 S 0.69602(11) 0.41956(15) -0.16766(9) 0.0290(5) Uani 1 1 d . . . C58 C 0.7302(4) 0.4212(6) -0.0928(4) 0.0235(17) Uani 1 1 d . . . C59 C 0.7956(4) 0.4373(6) -0.0777(3) 0.0211(17) Uani 1 1 d . . . C60 C 0.8205(4) 0.4251(6) -0.0200(4) 0.0257(18) Uani 1 1 d . . . C61 C 0.7812(4) 0.3941(5) 0.0209(3) 0.0199(16) Uani 1 1 d . . . H61 H 0.7992 0.3871 0.0603 0.024 Uiso 1 1 calc R . . C62 C 0.7158(4) 0.3730(5) 0.0058(4) 0.0254(19) Uani 1 1 d . . . C63 C 0.6921(4) 0.3876(6) -0.0518(4) 0.0221(17) Uani 1 1 d . . . H63 H 0.6480 0.3740 -0.0638 0.026 Uiso 1 1 calc R . . O5 O 0.8334(3) 0.4715(4) -0.1179(3) 0.0266(13) Uani 1 1 d . . . C64 C 0.8698(4) 0.4067(7) -0.1471(5) 0.038(2) Uani 1 1 d . . . H64A H 0.8404 0.3652 -0.1704 0.045 Uiso 1 1 calc R . . H64B H 0.8985 0.3719 -0.1185 0.045 Uiso 1 1 calc R . . C65 C 0.9088(5) 0.4602(9) -0.1860(5) 0.050(3) Uani 1 1 d . . . H65A H 0.9367 0.5027 -0.1620 0.060 Uiso 1 1 calc R . . H65B H 0.8793 0.4949 -0.2139 0.060 Uiso 1 1 calc R . . C66 C 0.9515(6) 0.3993(9) -0.2199(5) 0.056(3) Uani 1 1 d . . . H66A H 0.9833 0.3673 -0.1925 0.068 Uiso 1 1 calc R . . H66B H 0.9243 0.3547 -0.2427 0.068 Uiso 1 1 calc R . . C67 C 0.9854(6) 0.4560(10) -0.2595(5) 0.061(3) Uani 1 1 d . . . N5 N 1.0068(6) 0.5055(10) -0.2910(5) 0.082(4) Uani 1 1 d . . . C68 C 0.6722(7) 0.3384(9) 0.0502(5) 0.0590(16) Uani 1 1 d . . . C69 C 0.6614(7) 0.2386(9) 0.0400(5) 0.0590(16) Uani 1 1 d . . . H69A H 0.6319 0.2295 0.0045 0.089 Uiso 1 1 calc R . . H69B H 0.6426 0.2126 0.0734 0.089 Uiso 1 1 calc R . . H69C H 0.7029 0.2097 0.0357 0.089 Uiso 1 1 calc R . . C70 C 0.6070(6) 0.3938(9) 0.0478(5) 0.0590(16) Uani 1 1 d . . . H70A H 0.6166 0.4546 0.0615 0.089 Uiso 1 1 calc R . . H70B H 0.5777 0.3654 0.0730 0.089 Uiso 1 1 calc R . . H70C H 0.5863 0.3955 0.0076 0.089 Uiso 1 1 calc R . . C71 C 0.7066(6) 0.3400(9) 0.1124(5) 0.0590(16) Uani 1 1 d . . . H71A H 0.7456 0.3031 0.1143 0.089 Uiso 1 1 calc R . . H71B H 0.6775 0.3166 0.1396 0.089 Uiso 1 1 calc R . . H71C H 0.7186 0.4015 0.1232 0.089 Uiso 1 1 calc R . . S5 S 0.90427(11) 0.43711(16) 0.00343(11) 0.0344(6) Uani 1 1 d . . . C72 C 0.9281(4) 0.5425(6) -0.0204(4) 0.0255(19) Uani 1 1 d . . . C73 C 0.8955(4) 0.6208(7) -0.0096(4) 0.0288(19) Uani 1 1 d . . . C74 C 0.9232(4) 0.7038(6) -0.0226(4) 0.030(2) Uani 1 1 d . . . C75 C 0.9837(4) 0.7054(6) -0.0427(4) 0.029(2) Uani 1 1 d . . . H75 H 1.0030 0.7615 -0.0489 0.035 Uiso 1 1 calc R . . C76 C 1.0178(4) 0.6277(6) -0.0543(4) 0.029(2) Uani 1 1 d . . . C77 C 0.9893(4) 0.5466(6) -0.0410(4) 0.028(2) Uani 1 1 d . . . H77 H 1.0121 0.4928 -0.0461 0.033 Uiso 1 1 calc R . . O6 O 0.8362(3) 0.6206(4) 0.0088(3) 0.0378(16) Uani 1 1 d . . . C78 C 0.8377(5) 0.6229(9) 0.0725(5) 0.054(3) Uani 1 1 d . . . H78A H 0.8576 0.6786 0.0890 0.065 Uiso 1 1 calc R . . H78B H 0.8613 0.5711 0.0909 0.065 Uiso 1 1 calc R . . C79 C 0.7639(6) 0.6184(10) 0.0798(6) 0.066(3) Uani 1 1 d . . . H79A H 0.7409 0.6687 0.0590 0.079 Uiso 1 1 calc R . . H79B H 0.7452 0.5620 0.0634 0.079 Uiso 1 1 calc R . . C80 C 0.7566(7) 0.6236(13) 0.1438(7) 0.082(5) Uani 1 1 d . . . H80A H 0.7734 0.6813 0.1597 0.099 Uiso 1 1 calc R . . H80B H 0.7815 0.5751 0.1649 0.099 Uiso 1 1 calc R . . C81 C 0.6856(7) 0.6149(10) 0.1518(6) 0.066(3) Uani 1 1 d . . . N6 N 0.6332(5) 0.6054(9) 0.1541(5) 0.067(3) Uani 1 1 d . . . C82 C 1.0834(7) 0.6312(12) -0.0757(8) 0.089(3) Uani 1 1 d . . . C83 C 1.1151(7) 0.5442(12) -0.0805(8) 0.089(3) Uani 1 1 d . . . H83A H 1.0852 0.5031 -0.1026 0.133 Uiso 1 1 calc R . . H83B H 1.1274 0.5201 -0.0414 0.133 Uiso 1 1 calc R . . H83C H 1.1539 0.5516 -0.1008 0.133 Uiso 1 1 calc R . . C84 C 1.1292(7) 0.6797(12) -0.0237(8) 0.089(3) Uani 1 1 d . . . H84A H 1.1737 0.6821 -0.0340 0.133 Uiso 1 1 calc R . . H84B H 1.1281 0.6459 0.0126 0.133 Uiso 1 1 calc R . . H84C H 1.1134 0.7404 -0.0183 0.133 Uiso 1 1 calc R . . C85 C 1.0830(7) 0.6918(11) -0.1252(8) 0.089(3) Uani 1 1 d . . . H85A H 1.1270 0.6973 -0.1366 0.133 Uiso 1 1 calc R . . H85B H 1.0676 0.7505 -0.1142 0.133 Uiso 1 1 calc R . . H85C H 1.0542 0.6684 -0.1581 0.133 Uiso 1 1 calc R . . S8 S 0.89176(11) 0.80770(16) -0.00200(12) 0.0367(6) Uani 1 1 d . . . C86 C 0.8085(4) 0.8102(6) -0.0288(4) 0.0268(19) Uani 1 1 d . . . C87 C 0.7854(4) 0.7858(5) -0.0865(4) 0.0258(19) Uani 1 1 d . . . C88 C 0.7219(4) 0.7988(6) -0.1052(4) 0.0236(18) Uani 1 1 d . . . C89 C 0.6777(5) 0.8329(6) -0.0673(4) 0.029(2) Uani 1 1 d . . . H89 H 0.6332 0.8395 -0.0810 0.034 Uiso 1 1 calc R . . C90 C 0.6997(4) 0.8563(5) -0.0104(4) 0.0221(18) Uani 1 1 d . . . C91 C 0.7660(4) 0.8453(6) 0.0079(4) 0.0270(19) Uani 1 1 d . . . H91 H 0.7822 0.8623 0.0465 0.032 Uiso 1 1 calc R . . O7 O 0.8266(3) 0.7507(4) -0.1228(3) 0.0353(15) Uani 1 1 d . . . C92 C 0.8603(6) 0.8146(9) -0.1530(5) 0.054(3) Uani 1 1 d . . . H92A H 0.8899 0.8500 -0.1255 0.064 Uiso 1 1 calc R . . H92B H 0.8298 0.8554 -0.1757 0.064 Uiso 1 1 calc R . . C93 C 0.8993(5) 0.7580(9) -0.1945(5) 0.048(3) Uani 1 1 d . . . H93A H 0.9288 0.7163 -0.1715 0.058 Uiso 1 1 calc R . . H93B H 0.8694 0.7231 -0.2220 0.058 Uiso 1 1 calc R . . C94 C 0.9375(5) 0.8231(11) -0.2275(6) 0.063(4) Uani 1 1 d . . . H94A H 0.9717 0.8513 -0.2004 0.075 Uiso 1 1 calc R . . H94B H 0.9086 0.8705 -0.2450 0.075 Uiso 1 1 calc R . . C95 C 0.9683(7) 0.7723(11) -0.2758(6) 0.068(4) Uani 1 1 d . . . N7 N 0.9912(7) 0.7346(11) -0.3081(6) 0.094(5) Uani 1 1 d . . . C96 C 0.6543(5) 0.8938(6) 0.0326(4) 0.034(2) Uani 1 1 d . . . C97 C 0.6597(6) 0.8349(10) 0.0876(5) 0.065(4) Uani 1 1 d . . . H97A H 0.6320 0.8591 0.1157 0.097 Uiso 1 1 calc R . . H97B H 0.7047 0.8339 0.1053 0.097 Uiso 1 1 calc R . . H97C H 0.6458 0.7741 0.0770 0.097 Uiso 1 1 calc R . . C98 C 0.5848(6) 0.8920(9) 0.0042(5) 0.058(3) Uani 1 1 d . . . H98A H 0.5808 0.9306 -0.0304 0.087 Uiso 1 1 calc R . . H98B H 0.5558 0.9134 0.0320 0.087 Uiso 1 1 calc R . . H98C H 0.5730 0.8308 -0.0075 0.087 Uiso 1 1 calc R . . C99 C 0.6702(9) 0.9944(9) 0.0428(8) 0.091(6) Uani 1 1 d . . . H99A H 0.6696 1.0248 0.0050 0.136 Uiso 1 1 calc R . . H99B H 0.7132 1.0005 0.0644 0.136 Uiso 1 1 calc R . . H99C H 0.6378 1.0214 0.0653 0.136 Uiso 1 1 calc R . . S7 S 0.68960(12) 0.78810(15) -0.17884(10) 0.0318(5) Uani 1 1 d . . . C100 C 0.7120(4) 0.6826(6) -0.2030(4) 0.0218(18) Uani 1 1 d . . . C101 C 0.7015(4) 0.6054(7) -0.1728(3) 0.0271(18) Uani 1 1 d . . . C102 C 0.7166(4) 0.5209(6) -0.1983(4) 0.028(2) Uani 1 1 d . . . C103 C 0.7411(4) 0.5196(6) -0.2521(3) 0.0243(18) Uani 1 1 d . . . H103 H 0.7516 0.4637 -0.2681 0.029 Uiso 1 1 calc R . . C104 C 0.7511(4) 0.5981(6) -0.2841(3) 0.0212(17) Uani 1 1 d . . . C105 C 0.7368(4) 0.6776(6) -0.2572(4) 0.0232(18) Uani 1 1 d . . . H105 H 0.7442 0.7318 -0.2767 0.028 Uiso 1 1 calc R . . O8 O 0.6800(3) 0.6058(4) -0.1186(2) 0.0271(12) Uani 1 1 d . . . C106 C 0.6105(4) 0.6068(8) -0.1201(4) 0.036(2) Uani 1 1 d . . . H10A H 0.5915 0.5529 -0.1399 0.043 Uiso 1 1 calc R . . H10B H 0.5922 0.6601 -0.1412 0.043 Uiso 1 1 calc R . . C107 C 0.5963(5) 0.6089(8) -0.0569(4) 0.041(2) Uani 1 1 d . . . H10C H 0.6163 0.5563 -0.0363 0.049 Uiso 1 1 calc R . . H10D H 0.6159 0.6630 -0.0378 0.049 Uiso 1 1 calc R . . C108 C 0.5245(5) 0.6088(10) -0.0518(4) 0.050(3) Uani 1 1 d . . . H10E H 0.5052 0.6633 -0.0706 0.060 Uiso 1 1 calc R . . H10F H 0.5047 0.5568 -0.0733 0.060 Uiso 1 1 calc R . . C109 C 0.5089(6) 0.6053(9) 0.0081(5) 0.054(3) Uani 1 1 d . . . N8 N 0.5018(5) 0.5968(7) 0.0555(4) 0.056(3) Uani 1 1 d . . . C110 C 0.7752(5) 0.5917(6) -0.3442(4) 0.033(2) Uani 1 1 d . . . C111 C 0.7809(6) 0.6862(7) -0.3726(4) 0.044(3) Uani 1 1 d . . . H11A H 0.8129 0.7218 -0.3484 0.066 Uiso 1 1 calc R . . H11B H 0.7387 0.7161 -0.3752 0.066 Uiso 1 1 calc R . . H11C H 0.7945 0.6795 -0.4118 0.066 Uiso 1 1 calc R . . C112 C 0.7272(6) 0.5356(7) -0.3840(4) 0.043(3) Uani 1 1 d . . . H11D H 0.7476 0.5164 -0.4183 0.064 Uiso 1 1 calc R . . H11E H 0.6887 0.5713 -0.3965 0.064 Uiso 1 1 calc R . . H11F H 0.7145 0.4831 -0.3625 0.064 Uiso 1 1 calc R . . C113 C 0.8416(5) 0.5477(8) -0.3398(5) 0.046(3) Uani 1 1 d . . . H11G H 0.8720 0.5820 -0.3131 0.069 Uiso 1 1 calc R . . H11H H 0.8572 0.5459 -0.3785 0.069 Uiso 1 1 calc R . . H11I H 0.8384 0.4868 -0.3249 0.069 Uiso 1 1 calc R . . B1 B 0.0401(15) 0.252(2) 0.6784(15) 0.129(2) Uani 1 1 d . . . F1 F -0.0204(6) 0.2759(9) 0.6461(5) 0.129(2) Uani 1 1 d . . . F2 F 0.0761(6) 0.3264(9) 0.6770(6) 0.129(2) Uani 1 1 d . . . F3 F 0.0642(6) 0.1754(10) 0.6527(6) 0.129(2) Uani 1 1 d . . . F4 F 0.0350(6) 0.2388(9) 0.7351(6) 0.129(2) Uani 1 1 d . . . B2 B 0.4077(9) 0.6605(14) 0.7866(9) 0.175(3) Uani 1 1 d D . . F5 F 0.4039(7) 0.5804(9) 0.7568(7) 0.175(3) Uani 1 1 d D . . F6 F 0.4426(7) 0.7157(10) 0.7550(7) 0.175(3) Uani 1 1 d D . . F7 F 0.3443(6) 0.6888(11) 0.7863(7) 0.175(3) Uani 1 1 d D . . F8 F 0.4329(7) 0.6577(11) 0.8419(6) 0.175(3) Uani 1 1 d D . . C114 C 0.0218(11) 0.6068(18) 0.1618(8) 0.1221(10) Uani 1 1 d . . . H114 H -0.0181 0.6054 0.1826 0.147 Uiso 1 1 calc R . . Cl1 Cl 0.0181(3) 0.7030(5) 0.1134(2) 0.1221(10) Uani 1 1 d . . . Cl2 Cl 0.0228(3) 0.5137(5) 0.1176(2) 0.1221(10) Uani 1 1 d . . . Cl3 Cl 0.0865(3) 0.6069(5) 0.2109(2) 0.1221(10) Uani 1 1 d . . . C115 C 0.8240(12) 0.8692(18) 0.2336(9) 0.1285(12) Uani 1 1 d . . . H115 H 0.8594 0.8793 0.2658 0.154 Uiso 1 1 calc R . . Cl4 Cl 0.8518(3) 0.8422(5) 0.1711(2) 0.1285(12) Uani 1 1 d . . . Cl5 Cl 0.7696(3) 0.9733(5) 0.2177(2) 0.1285(12) Uani 1 1 d . . . Cl6 Cl 0.7623(3) 0.7968(5) 0.2544(2) 0.1285(12) Uani 1 1 d . . . C116 C 0.3312(9) 0.8640(12) 0.7171(7) 0.083 Uani 1 1 d . . . H116 H 0.3567 0.8274 0.7476 0.100 Uiso 1 1 calc R . . Cl7 Cl 0.3619(2) 0.8414(3) 0.65027(15) 0.0790(10) Uani 1 1 d . . . Cl8 Cl 0.2547(3) 0.8394(7) 0.7196(3) 0.173(4) Uani 1 1 d . . . Cl9 Cl 0.3488(3) 0.9803(7) 0.7342(3) 0.156 Uani 1 1 d . . . C117 C 0.5145(6) 0.5790(9) 0.6683(5) 0.053(3) Uani 1 1 d . . . H117 H 0.4778 0.5971 0.6907 0.063 Uiso 1 1 calc R . . Cl10 Cl 0.5212(2) 0.6636(4) 0.61602(15) 0.0882(13) Uani 1 1 d . . . Cl11 Cl 0.4925(2) 0.4769(4) 0.63627(16) 0.096 Uani 1 1 d . . . Cl12 Cl 0.58046(19) 0.5723(5) 0.71772(17) 0.122(2) Uani 1 1 d . . . C118 C 0.8999(12) 0.4968(14) 0.2541(9) 0.054(6) Uani 0.50 1 d PD . . H118 H 0.8616 0.4996 0.2770 0.065 Uiso 0.50 1 calc PR . . C119 C 0.8830(8) 0.4221(13) 0.2117(8) 0.038(5) Uani 0.50 1 d PD . . H11J H 0.8360 0.4196 0.2021 0.057 Uiso 0.50 1 calc PR . . H11K H 0.8984 0.3655 0.2293 0.057 Uiso 0.50 1 calc PR . . H11L H 0.9038 0.4325 0.1760 0.057 Uiso 0.50 1 calc PR . . C120 C 0.9565(12) 0.471(2) 0.3009(12) 0.076(9) Uani 0.50 1 d PD . . H12D H 0.9897 0.4387 0.2822 0.115 Uiso 0.50 1 calc PR . . H12E H 0.9399 0.4328 0.3305 0.115 Uiso 0.50 1 calc PR . . H12F H 0.9753 0.5250 0.3195 0.115 Uiso 0.50 1 calc PR . . O9 O 0.8962(6) 0.5702(11) 0.2253(6) 0.042(3) Uani 0.50 1 d P . . H9 H 0.8748 0.6076 0.2425 0.063 Uiso 0.50 1 calc PR . . C121 C 0.4953(9) 0.3877(11) 0.8092(8) 0.108(3) Uani 1 1 d D . . H121 H 0.5291 0.4147 0.7868 0.129 Uiso 1 1 calc R . . C122 C 0.4362(8) 0.3455(13) 0.7720(9) 0.108(3) Uani 1 1 d D . . H12G H 0.4125 0.3071 0.7968 0.161 Uiso 1 1 calc R . . H12H H 0.4513 0.3101 0.7404 0.161 Uiso 1 1 calc R . . H12I H 0.4074 0.3929 0.7554 0.161 Uiso 1 1 calc R . . C123 C 0.5188(9) 0.3099(11) 0.8527(8) 0.108(3) Uani 1 1 d D . . H12J H 0.4919 0.2570 0.8437 0.161 Uiso 1 1 calc R . . H12K H 0.5150 0.3289 0.8928 0.161 Uiso 1 1 calc R . . H12L H 0.5640 0.2955 0.8484 0.161 Uiso 1 1 calc R . . O10 O 0.4659(6) 0.4502(9) 0.8535(6) 0.108(3) Uani 1 1 d . . . H10 H 0.4877 0.4460 0.8863 0.161 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0623(6) 0.0738(6) 0.0484(5) -0.0019(5) 0.0340(4) 0.0032(5) Ag2 0.0621(6) 0.0979(8) 0.0479(5) -0.0004(6) 0.0331(4) -0.0055(6) S1 0.0244(10) 0.0258(12) 0.0421(13) -0.0099(10) 0.0001(10) 0.0018(9) C1 0.021(4) 0.024(5) 0.027(4) 0.000(4) 0.001(4) 0.006(3) C2 0.027(4) 0.026(5) 0.029(4) 0.005(4) 0.012(4) 0.003(4) C3 0.024(4) 0.022(5) 0.029(4) 0.004(4) -0.009(4) 0.005(3) C4 0.029(5) 0.031(6) 0.042(5) -0.010(5) -0.001(4) 0.001(4) C5 0.030(5) 0.029(5) 0.059(6) 0.008(4) 0.016(5) 0.003(4) C6 0.018(4) 0.032(5) 0.045(5) 0.005(4) 0.003(4) -0.002(4) O1 0.018(3) 0.035(3) 0.033(3) 0.004(3) 0.003(2) 0.000(3) C7 0.038(5) 0.070(7) 0.030(5) 0.006(6) 0.009(4) 0.011(6) C8 0.038(5) 0.037(6) 0.039(5) 0.004(4) 0.015(4) 0.009(4) C9 0.035(5) 0.075(8) 0.046(6) 0.023(7) 0.005(5) 0.010(6) C10 0.061(8) 0.061(8) 0.044(6) 0.012(6) 0.022(6) -0.001(6) N1 0.039(6) 0.121(12) 0.088(8) 0.012(8) 0.033(6) 0.009(6) C11 0.022(5) 0.038(6) 0.086(9) 0.008(6) 0.002(5) -0.001(4) C12 0.031(6) 0.092(10) 0.061(8) 0.029(7) -0.004(5) -0.020(6) C13 0.075(10) 0.041(8) 0.30(3) -0.014(13) 0.110(15) 0.012(8) C14 0.053(7) 0.078(9) 0.048(7) 0.008(6) 0.009(6) 0.002(6) S2 0.0272(11) 0.0219(12) 0.0557(15) 0.0113(11) -0.0046(11) -0.0001(9) C16 0.031(5) 0.015(4) 0.040(5) 0.003(4) -0.005(4) -0.002(4) C17 0.036(5) 0.012(4) 0.023(4) 0.002(3) 0.011(4) -0.007(3) C18 0.027(4) 0.015(4) 0.022(4) -0.008(3) 0.000(3) 0.001(3) C19 0.029(4) 0.018(4) 0.038(5) -0.003(4) 0.011(4) -0.006(4) C20 0.035(5) 0.018(4) 0.030(5) 0.005(4) 0.008(4) -0.002(4) C21 0.023(4) 0.026(5) 0.021(4) 0.006(3) 0.001(3) 0.003(3) O2 0.027(3) 0.018(3) 0.039(3) 0.005(3) 0.016(3) -0.001(2) C22 0.046(6) 0.039(6) 0.042(6) -0.012(5) 0.026(5) -0.007(5) C23 0.029(5) 0.046(6) 0.046(6) -0.001(5) 0.006(4) -0.007(5) C24 0.037(6) 0.056(7) 0.061(7) 0.009(6) 0.029(5) 0.000(5) C25 0.069(9) 0.057(8) 0.098(10) 0.016(8) 0.051(8) 0.009(7) N2 0.059 0.058 0.093 0.000 0.040 0.009 C26 0.084(5) 0.071(5) 0.094(6) 0.015(4) 0.056(5) 0.000(4) C27 0.084(5) 0.071(5) 0.094(6) 0.015(4) 0.056(5) 0.000(4) C28 0.084(5) 0.071(5) 0.094(6) 0.015(4) 0.056(5) 0.000(4) C29 0.084(5) 0.071(5) 0.094(6) 0.015(4) 0.056(5) 0.000(4) S3 0.0495(14) 0.0174(11) 0.0259(11) -0.0024(9) 0.0048(10) -0.0096(10) C30 0.035(5) 0.027(5) 0.021(4) 0.004(4) -0.002(4) 0.003(4) C31 0.035(4) 0.017(4) 0.017(4) -0.001(3) 0.001(3) 0.002(4) C32 0.021(4) 0.022(5) 0.026(4) 0.002(4) -0.009(4) 0.000(3) C33 0.033(5) 0.020(5) 0.030(5) -0.001(4) 0.012(4) -0.002(4) C34 0.032(4) 0.036(5) 0.018(4) 0.000(4) 0.001(4) -0.008(4) C35 0.034(5) 0.024(5) 0.026(4) -0.005(4) 0.001(4) -0.011(4) O3 0.041(3) 0.026(3) 0.020(3) 0.003(3) 0.007(3) -0.003(3) C36 0.049(6) 0.041(5) 0.028(5) 0.012(4) 0.006(4) 0.001(5) C37 0.056(6) 0.043(5) 0.035(5) 0.002(5) 0.018(5) -0.005(6) C38 0.033(5) 0.095(10) 0.046(6) 0.006(7) 0.016(5) -0.005(6) C39 0.054(7) 0.067(7) 0.050(6) 0.003(7) 0.024(6) -0.012(7) N3 0.073(7) 0.092(8) 0.040(5) -0.022(6) 0.031(5) -0.007(7) C40 0.055(6) 0.023(5) 0.027(4) -0.002(4) 0.017(4) -0.005(4) C41 0.038(6) 0.074(9) 0.051(6) -0.011(6) 0.016(5) -0.016(6) C42 0.146(14) 0.037(6) 0.046(6) -0.006(5) 0.063(8) -0.015(7) C43 0.059(7) 0.046(7) 0.024(5) 0.000(4) 0.004(5) 0.007(5) S4 0.0483(14) 0.0246(12) 0.0204(10) 0.0006(9) 0.0012(10) 0.0121(10) C44 0.036(5) 0.007(4) 0.024(4) -0.002(3) 0.003(4) 0.006(3) C45 0.034(5) 0.018(4) 0.023(4) -0.003(3) 0.014(4) 0.000(4) C46 0.024(4) 0.016(4) 0.026(4) 0.004(3) 0.002(3) 0.005(3) C47 0.034(5) 0.026(5) 0.019(4) -0.002(3) 0.006(4) 0.004(4) C48 0.022(4) 0.014(4) 0.035(5) 0.002(3) 0.006(4) 0.004(3) C49 0.025(4) 0.020(4) 0.024(4) 0.006(3) 0.007(4) 0.001(3) O4 0.027(3) 0.024(3) 0.032(3) -0.002(3) 0.013(3) 0.006(3) C50 0.050(6) 0.030(6) 0.071(8) -0.002(5) 0.031(6) -0.005(5) C51 0.068(8) 0.041(7) 0.059(7) 0.006(5) 0.049(6) 0.007(6) C52 0.079(9) 0.080(10) 0.031(6) -0.002(6) 0.021(6) 0.014(7) C53 0.040(6) 0.060(7) 0.045(6) -0.007(5) 0.021(5) 0.009(5) N4 0.048(5) 0.059(6) 0.063(6) -0.008(6) 0.027(5) 0.001(5) C54 0.037(5) 0.040(5) 0.026(4) -0.009(4) 0.018(4) -0.009(4) C55 0.047(7) 0.090(10) 0.048(7) -0.012(7) 0.026(6) 0.005(6) C56 0.035(6) 0.072(8) 0.065(8) 0.000(7) 0.005(6) 0.019(6) C57 0.075(9) 0.031(6) 0.080(9) -0.018(6) 0.035(7) -0.002(6) S6 0.0378(12) 0.0250(12) 0.0232(10) 0.0022(9) -0.0008(9) -0.0103(10) C58 0.030(4) 0.017(4) 0.023(4) -0.005(3) -0.001(4) -0.002(3) C59 0.028(4) 0.022(4) 0.014(3) 0.007(3) 0.004(3) 0.005(3) C60 0.026(4) 0.023(4) 0.027(4) 0.007(4) 0.002(4) -0.004(4) C61 0.028(4) 0.012(4) 0.019(4) 0.002(3) 0.003(3) 0.001(3) C62 0.036(5) 0.016(4) 0.025(4) 0.004(3) 0.005(4) 0.003(4) C63 0.020(4) 0.021(4) 0.026(4) -0.004(3) 0.007(3) -0.004(3) O5 0.020(3) 0.029(3) 0.032(3) 0.002(3) 0.010(3) -0.010(2) C64 0.024(5) 0.050(6) 0.041(5) -0.004(5) 0.013(4) -0.012(4) C65 0.030(5) 0.068(8) 0.054(7) 0.028(6) 0.015(5) 0.010(5) C66 0.052(7) 0.071(9) 0.052(7) 0.010(6) 0.029(6) 0.013(6) C67 0.045(6) 0.090(10) 0.052(7) 0.007(7) 0.033(6) -0.002(6) N5 0.072(8) 0.108(10) 0.073(8) -0.015(8) 0.038(7) -0.011(8) C68 0.070(4) 0.062(4) 0.050(3) 0.007(3) 0.027(3) -0.009(3) C69 0.070(4) 0.062(4) 0.050(3) 0.007(3) 0.027(3) -0.009(3) C70 0.070(4) 0.062(4) 0.050(3) 0.007(3) 0.027(3) -0.009(3) C71 0.070(4) 0.062(4) 0.050(3) 0.007(3) 0.027(3) -0.009(3) S5 0.0256(11) 0.0275(13) 0.0488(14) 0.0139(11) -0.0022(11) -0.0013(9) C72 0.021(4) 0.026(5) 0.029(4) 0.003(4) 0.004(4) 0.002(3) C73 0.024(4) 0.026(5) 0.037(5) -0.002(4) 0.006(4) -0.001(4) C74 0.023(4) 0.022(5) 0.044(5) -0.009(4) 0.006(4) -0.007(4) C75 0.018(4) 0.025(5) 0.044(5) 0.008(4) 0.001(4) -0.001(3) C76 0.016(4) 0.027(5) 0.042(5) 0.000(4) -0.003(4) -0.001(3) C77 0.019(4) 0.026(5) 0.037(5) 0.006(4) 0.000(4) 0.001(4) O6 0.019(3) 0.026(4) 0.069(5) -0.001(3) 0.011(3) -0.004(3) C78 0.050(6) 0.053(8) 0.063(7) -0.001(6) 0.023(6) -0.005(6) C79 0.074(8) 0.047(7) 0.080(9) 0.007(7) 0.026(7) -0.018(7) C80 0.066(8) 0.098(12) 0.090(10) -0.011(10) 0.043(8) -0.021(9) C81 0.080(10) 0.054(7) 0.072(8) 0.008(7) 0.038(7) 0.009(8) N6 0.046(6) 0.080(7) 0.082(7) 0.013(7) 0.036(5) -0.004(6) C82 0.052(4) 0.086(6) 0.135(8) 0.028(5) 0.037(4) 0.012(4) C83 0.052(4) 0.086(6) 0.135(8) 0.028(5) 0.037(4) 0.012(4) C84 0.052(4) 0.086(6) 0.135(8) 0.028(5) 0.037(4) 0.012(4) C85 0.052(4) 0.086(6) 0.135(8) 0.028(5) 0.037(4) 0.012(4) S8 0.0261(11) 0.0301(13) 0.0531(15) -0.0150(11) -0.0002(11) -0.0012(10) C86 0.022(4) 0.016(4) 0.040(5) -0.005(4) -0.005(4) 0.001(3) C87 0.034(5) 0.014(4) 0.031(4) 0.006(4) 0.009(4) 0.005(4) C88 0.022(4) 0.023(4) 0.028(4) 0.007(4) 0.008(4) 0.009(3) C89 0.036(5) 0.017(4) 0.034(5) 0.006(4) 0.010(4) 0.008(4) C90 0.028(4) 0.015(4) 0.025(4) -0.002(3) 0.013(4) 0.003(3) C91 0.035(5) 0.023(4) 0.023(4) 0.006(3) 0.005(4) 0.005(4) O7 0.042(4) 0.033(4) 0.033(3) -0.004(3) 0.009(3) 0.007(3) C92 0.065(7) 0.051(7) 0.050(7) 0.002(6) 0.033(6) 0.012(6) C93 0.033(5) 0.073(8) 0.042(6) 0.005(6) 0.014(5) 0.021(5) C94 0.029(6) 0.098(11) 0.060(8) -0.005(7) -0.001(5) 0.006(6) C95 0.062(8) 0.076(10) 0.067(8) 0.023(8) 0.017(7) 0.024(7) N7 0.078(9) 0.120(12) 0.094(9) -0.036(9) 0.055(8) 0.013(8) C96 0.038(5) 0.027(5) 0.037(5) -0.005(4) 0.014(4) 0.007(4) C97 0.063(8) 0.095(10) 0.041(6) 0.005(7) 0.029(6) 0.026(7) C98 0.057(7) 0.059(8) 0.063(7) -0.015(6) 0.033(6) 0.013(6) C99 0.115(13) 0.046(8) 0.128(13) -0.031(8) 0.090(12) -0.015(8) S7 0.0444(13) 0.0227(12) 0.0275(11) 0.0018(9) 0.0006(10) 0.0113(10) C100 0.025(4) 0.018(4) 0.020(4) 0.001(3) -0.005(3) 0.001(3) C101 0.035(4) 0.033(4) 0.015(3) 0.002(4) 0.009(3) 0.001(4) C102 0.033(5) 0.019(5) 0.030(5) 0.002(4) -0.013(4) -0.004(4) C103 0.035(5) 0.016(4) 0.020(4) 0.003(3) -0.001(4) 0.000(4) C104 0.030(4) 0.017(4) 0.017(4) 0.002(3) 0.002(3) -0.002(3) C105 0.024(4) 0.021(4) 0.023(4) 0.009(3) -0.005(4) 0.004(3) O8 0.031(3) 0.029(3) 0.021(3) -0.003(3) 0.003(2) 0.003(3) C106 0.028(4) 0.048(5) 0.031(4) -0.008(5) 0.002(4) 0.000(5) C107 0.047(6) 0.046(5) 0.028(5) 0.008(5) 0.002(4) 0.008(5) C108 0.035(5) 0.084(8) 0.031(5) -0.007(6) 0.008(4) -0.008(6) C109 0.060(7) 0.049(6) 0.056(7) -0.016(6) 0.023(6) -0.002(6) N8 0.071(7) 0.061(7) 0.039(5) -0.015(5) 0.022(5) -0.010(5) C110 0.057(6) 0.021(5) 0.023(4) 0.009(3) 0.013(4) -0.001(4) C111 0.073(8) 0.034(6) 0.026(5) 0.010(4) 0.008(5) 0.003(5) C112 0.059(7) 0.042(6) 0.027(5) 0.001(4) 0.003(5) -0.001(5) C113 0.049(6) 0.046(7) 0.045(6) 0.002(5) 0.013(5) -0.014(5) B1 0.120(4) 0.132(5) 0.136(5) 0.019(4) 0.013(4) 0.008(4) F1 0.120(4) 0.132(5) 0.136(5) 0.019(4) 0.013(4) 0.008(4) F2 0.120(4) 0.132(5) 0.136(5) 0.019(4) 0.013(4) 0.008(4) F3 0.120(4) 0.132(5) 0.136(5) 0.019(4) 0.013(4) 0.008(4) F4 0.120(4) 0.132(5) 0.136(5) 0.019(4) 0.013(4) 0.008(4) B2 0.145(6) 0.172(7) 0.213(8) -0.016(6) 0.046(6) 0.035(5) F5 0.145(6) 0.172(7) 0.213(8) -0.016(6) 0.046(6) 0.035(5) F6 0.145(6) 0.172(7) 0.213(8) -0.016(6) 0.046(6) 0.035(5) F7 0.145(6) 0.172(7) 0.213(8) -0.016(6) 0.046(6) 0.035(5) F8 0.145(6) 0.172(7) 0.213(8) -0.016(6) 0.046(6) 0.035(5) C114 0.130(2) 0.150(3) 0.0782(15) -0.0136(19) -0.0268(15) -0.024(2) Cl1 0.130(2) 0.150(3) 0.0782(15) -0.0136(19) -0.0268(15) -0.024(2) Cl2 0.130(2) 0.150(3) 0.0782(15) -0.0136(19) -0.0268(15) -0.024(2) Cl3 0.130(2) 0.150(3) 0.0782(15) -0.0136(19) -0.0268(15) -0.024(2) C115 0.137(3) 0.156(3) 0.0940(19) -0.031(2) 0.0190(19) -0.022(2) Cl4 0.137(3) 0.156(3) 0.0940(19) -0.031(2) 0.0190(19) -0.022(2) Cl5 0.137(3) 0.156(3) 0.0940(19) -0.031(2) 0.0190(19) -0.022(2) Cl6 0.137(3) 0.156(3) 0.0940(19) -0.031(2) 0.0190(19) -0.022(2) C116 0.109 0.082 0.059 0.000 0.005 0.001 Cl7 0.104(3) 0.079(2) 0.0530(19) -0.0057(17) 0.0048(19) -0.002(2) Cl8 0.091(4) 0.324(11) 0.101(4) -0.050(5) 0.001(3) 0.070(5) Cl9 0.091 0.273 0.103 0.000 0.012 0.049 C117 0.047(6) 0.075(10) 0.033(5) -0.006(5) -0.011(5) 0.003(6) Cl10 0.086(3) 0.134(4) 0.0436(17) 0.000(2) 0.0028(17) -0.032(3) Cl11 0.097 0.140 0.049 0.002 0.000 0.000 Cl12 0.056(2) 0.243(7) 0.060(2) 0.004(3) -0.0288(18) -0.016(3) C118 0.067(16) 0.044(13) 0.046(13) -0.014(11) -0.019(12) 0.007(11) C119 0.023(9) 0.049(12) 0.042(10) -0.024(9) 0.001(8) -0.009(9) C120 0.053(16) 0.08(2) 0.09(2) -0.040(17) -0.003(15) 0.013(14) O9 0.036(7) 0.057(10) 0.032(7) -0.018(7) -0.006(6) -0.003(7) C121 0.099(6) 0.085(5) 0.135(8) -0.030(5) -0.005(5) -0.006(4) C122 0.099(6) 0.085(5) 0.135(8) -0.030(5) -0.005(5) -0.006(4) C123 0.099(6) 0.085(5) 0.135(8) -0.030(5) -0.005(5) -0.006(4) O10 0.099(6) 0.085(5) 0.135(8) -0.030(5) -0.005(5) -0.006(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N8 2.263(10) . ? Ag1 N4 2.279(9) . ? Ag1 N6 2.285(10) . ? Ag1 N2 2.332(12) . ? Ag2 N5 2.197(15) 1_456 ? Ag2 N3 2.230(9) . ? Ag2 N1 2.306(11) . ? Ag2 N7 2.326(14) 1_456 ? S1 C46 1.786(8) . ? S1 C1 1.791(9) . ? C1 C6 1.377(12) . ? C1 C2 1.400(13) . ? C2 O1 1.359(10) . ? C2 C3 1.395(13) . ? C3 C4 1.422(13) . ? C3 S2 1.749(9) . ? C4 C5 1.363(14) . ? C4 H4 0.9500 . ? C5 C6 1.407(14) . ? C5 C11 1.535(14) . ? C6 H6 0.9500 . ? O1 C7 1.415(11) . ? C7 C8 1.502(13) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.496(14) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.542(16) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 N1 1.035(14) . ? C11 C14 1.517(17) . ? C11 C13 1.533(18) . ? C11 C12 1.607(18) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? S2 C16 1.778(9) . ? C16 C17 1.384(12) . ? C16 C21 1.397(12) . ? C17 O2 1.393(10) . ? C17 C18 1.395(12) . ? C18 C19 1.388(12) . ? C18 S3 1.762(8) . ? C19 C20 1.419(13) . ? C19 H19 0.9500 . ? C20 C21 1.386(12) . ? C20 C26 1.549(16) . ? C21 H21 0.9500 . ? O2 C22 1.459(12) . ? C22 C23 1.530(14) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.525(16) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.462(17) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 N2 1.138(17) . ? C26 C28 1.45(2) . ? C26 C27 1.54(2) . ? C26 C29 1.58(2) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? S3 C30 1.777(10) . ? C30 C35 1.365(12) . ? C30 C31 1.403(13) . ? C31 O3 1.386(9) . ? C31 C32 1.387(13) . ? C32 C33 1.414(12) . ? C32 S4 1.772(9) . ? C33 C34 1.379(13) . ? C33 H33 0.9500 . ? C34 C35 1.404(13) . ? C34 C40 1.552(12) . ? C35 H35 0.9500 . ? O3 C36 1.421(12) . ? C36 C37 1.519(13) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.494(14) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.446(15) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 N3 1.141(14) . ? C40 C42 1.497(15) . ? C40 C43 1.562(15) . ? C40 C41 1.590(16) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? S4 C44 1.795(8) . ? C44 C45 1.373(12) . ? C44 C49 1.392(12) . ? C45 O4 1.396(10) . ? C45 C46 1.402(12) . ? C46 C47 1.382(12) . ? C47 C48 1.382(12) . ? C47 H47 0.9500 . ? C48 C49 1.381(12) . ? C48 C54 1.541(12) . ? C49 H49 0.9500 . ? O4 C50 1.456(12) . ? C50 C51 1.510(15) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.448(18) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.492(15) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 N4 1.149(13) . ? C54 C57 1.503(15) . ? C54 C56 1.530(15) . ? C54 C55 1.548(16) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? S6 C102 1.749(9) . ? S6 C58 1.795(8) . ? C58 C59 1.387(12) . ? C58 C63 1.390(12) . ? C59 O5 1.377(10) . ? C59 C60 1.385(11) . ? C60 C61 1.391(12) . ? C60 S5 1.777(9) . ? C61 C62 1.403(12) . ? C61 H61 0.9500 . ? C62 C63 1.383(12) . ? C62 C68 1.528(14) . ? C63 H63 0.9500 . ? O5 C64 1.442(12) . ? C64 C65 1.502(14) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.543(16) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.480(17) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 N5 1.159(18) . ? N5 Ag2 2.197(14) 1_654 ? C68 C69 1.53(2) . ? C68 C71 1.532(18) . ? C68 C70 1.585(19) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? S5 C72 1.762(9) . ? C72 C73 1.391(13) . ? C72 C77 1.406(12) . ? C73 O6 1.345(10) . ? C73 C74 1.418(13) . ? C74 C75 1.385(12) . ? C74 S8 1.775(9) . ? C75 C76 1.404(13) . ? C75 H75 0.9500 . ? C76 C77 1.401(13) . ? C76 C82 1.501(16) . ? C77 H77 0.9500 . ? O6 C78 1.465(13) . ? C78 C79 1.563(17) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.499(19) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 C81 1.51(2) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 N6 1.105(16) . ? C82 C85 1.46(2) . ? C82 C83 1.47(2) . ? C82 C84 1.62(3) . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? S8 C86 1.774(8) . ? C86 C91 1.390(13) . ? C86 C87 1.412(13) . ? C87 C88 1.359(12) . ? C87 O7 1.365(11) . ? C88 C89 1.427(12) . ? C88 S7 1.765(9) . ? C89 C90 1.386(12) . ? C89 H89 0.9500 . ? C90 C91 1.408(12) . ? C90 C96 1.545(12) . ? C91 H91 0.9500 . ? O7 C92 1.413(14) . ? C92 C93 1.567(15) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 C94 1.513(19) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 C95 1.54(2) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 N7 1.084(18) . ? N7 Ag2 2.326(14) 1_654 ? C96 C98 1.522(16) . ? C96 C97 1.541(16) . ? C96 C99 1.559(16) . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? S7 C100 1.759(9) . ? C100 C101 1.381(13) . ? C100 C105 1.400(12) . ? C101 O8 1.370(9) . ? C101 C102 1.445(13) . ? C102 C103 1.391(13) . ? C103 C104 1.417(12) . ? C103 H103 0.9500 . ? C104 C105 1.392(12) . ? C104 C110 1.526(11) . ? C105 H105 0.9500 . ? O8 C106 1.442(10) . ? C106 C107 1.516(12) . ? C106 H10A 0.9900 . ? C106 H10B 0.9900 . ? C107 C108 1.509(14) . ? C107 H10C 0.9900 . ? C107 H10D 0.9900 . ? C108 C109 1.452(15) . ? C108 H10E 0.9900 . ? C108 H10F 0.9900 . ? C109 N8 1.125(14) . ? C110 C113 1.525(15) . ? C110 C112 1.533(14) . ? C110 C111 1.570(13) . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? B1 F4 1.34(3) . ? B1 F2 1.35(3) . ? B1 F3 1.41(4) . ? B1 F1 1.44(3) . ? B2 F8 1.325(17) . ? B2 F6 1.361(17) . ? B2 F7 1.383(17) . ? B2 F5 1.382(17) . ? C114 Cl3 1.664(18) . ? C114 Cl2 1.73(2) . ? C114 Cl1 1.82(3) . ? C114 H114 1.0000 . ? C115 Cl4 1.66(2) . ? C115 Cl6 1.79(2) . ? C115 Cl5 1.94(3) . ? C115 H115 1.0000 . ? C116 Cl8 1.64(2) . ? C116 Cl7 1.761(16) . ? C116 Cl9 1.82(2) . ? C116 H116 1.0000 . ? C117 Cl12 1.690(11) . ? C117 Cl11 1.741(13) . ? C117 Cl10 1.766(13) . ? C117 H117 1.0000 . ? C118 O9 1.28(3) . ? C118 C119 1.505(16) . ? C118 C120 1.558(18) . ? C118 H118 1.0000 . ? C119 H11J 0.9800 . ? C119 H11K 0.9800 . ? C119 H11L 0.9800 . ? C120 H12D 0.9800 . ? C120 H12E 0.9800 . ? C120 H12F 0.9800 . ? O9 H9 0.8400 . ? C121 C122 1.555(15) . ? C121 O10 1.56(2) . ? C121 C123 1.582(16) . ? C121 H121 1.0000 . ? C122 H12G 0.9800 . ? C122 H12H 0.9800 . ? C122 H12I 0.9800 . ? C123 H12J 0.9800 . ? C123 H12K 0.9800 . ? C123 H12L 0.9800 . ? O10 H10 0.8400 . ? 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 N8 Ag1 N4 129.6(4) . . ? N8 Ag1 N6 95.4(4) . . ? N4 Ag1 N6 106.9(4) . . ? N8 Ag1 N2 117.8(4) . . ? N4 Ag1 N2 87.7(4) . . ? N6 Ag1 N2 121.8(4) . . ? N5 Ag2 N3 124.5(5) 1_456 . ? N5 Ag2 N1 109.3(5) 1_456 . ? N3 Ag2 N1 102.3(4) . . ? N5 Ag2 N7 100.3(5) 1_456 1_456 ? N3 Ag2 N7 112.6(5) . 1_456 ? N1 Ag2 N7 106.9(5) . 1_456 ? C46 S1 C1 108.4(4) . . ? C6 C1 C2 120.7(8) . . ? C6 C1 S1 116.0(7) . . ? C2 C1 S1 122.7(6) . . ? O1 C2 C3 121.0(8) . . ? O1 C2 C1 119.7(8) . . ? C3 C2 C1 119.3(7) . . ? C2 C3 C4 118.4(8) . . ? C2 C3 S2 124.8(7) . . ? C4 C3 S2 116.3(7) . . ? C5 C4 C3 122.5(9) . . ? C5 C4 H4 118.7 . . ? C3 C4 H4 118.7 . . ? C4 C5 C6 117.9(8) . . ? C4 C5 C11 123.0(9) . . ? C6 C5 C11 119.0(9) . . ? C1 C6 C5 121.2(9) . . ? C1 C6 H6 119.4 . . ? C5 C6 H6 119.4 . . ? C2 O1 C7 114.1(7) . . ? O1 C7 C8 106.7(8) . . ? O1 C7 H7A 110.4 . . ? C8 C7 H7A 110.4 . . ? O1 C7 H7B 110.4 . . ? C8 C7 H7B 110.4 . . ? H7A C7 H7B 108.6 . . ? C9 C8 C7 111.0(8) . . ? C9 C8 H8A 109.4 . . ? C7 C8 H8A 109.4 . . ? C9 C8 H8B 109.4 . . ? C7 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C8 C9 C10 110.7(9) . . ? C8 C9 H9A 109.5 . . ? C10 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 108.1 . . ? N1 C10 C9 173.3(17) . . ? C10 N1 Ag2 156.5(13) . . ? C14 C11 C13 113.4(13) . . ? C14 C11 C5 112.4(9) . . ? C13 C11 C5 110.8(9) . . ? C14 C11 C12 105.0(9) . . ? C13 C11 C12 107.6(12) . . ? C5 C11 C12 107.2(10) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C3 S2 C16 106.8(4) . . ? C17 C16 C21 120.3(8) . . ? C17 C16 S2 121.8(7) . . ? C21 C16 S2 117.4(7) . . ? C16 C17 O2 121.2(8) . . ? C16 C17 C18 119.2(8) . . ? O2 C17 C18 119.6(7) . . ? C19 C18 C17 120.4(8) . . ? C19 C18 S3 117.2(6) . . ? C17 C18 S3 122.2(6) . . ? C18 C19 C20 120.9(8) . . ? C18 C19 H19 119.5 . . ? C20 C19 H19 119.5 . . ? C21 C20 C19 117.3(8) . . ? C21 C20 C26 121.0(10) . . ? C19 C20 C26 121.6(10) . . ? C20 C21 C16 121.7(8) . . ? C20 C21 H21 119.1 . . ? C16 C21 H21 119.1 . . ? C17 O2 C22 113.3(7) . . ? O2 C22 C23 107.5(9) . . ? O2 C22 H22A 110.2 . . ? C23 C22 H22A 110.2 . . ? O2 C22 H22B 110.2 . . ? C23 C22 H22B 110.2 . . ? H22A C22 H22B 108.5 . . ? C24 C23 C22 111.3(9) . . ? C24 C23 H23A 109.4 . . ? C22 C23 H23A 109.4 . . ? C24 C23 H23B 109.4 . . ? C22 C23 H23B 109.4 . . ? H23A C23 H23B 108.0 . . ? C25 C24 C23 110.2(10) . . ? C25 C24 H24A 109.6 . . ? C23 C24 H24A 109.6 . . ? C25 C24 H24B 109.6 . . ? C23 C24 H24B 109.6 . . ? H24A C24 H24B 108.1 . . ? N2 C25 C24 171.1(17) . . ? C25 N2 Ag1 141.5(11) . . ? C28 C26 C27 112.2(14) . . ? C28 C26 C20 111.5(12) . . ? C27 C26 C20 108.1(12) . . ? C28 C26 C29 106.6(14) . . ? C27 C26 C29 108.3(13) . . ? C20 C26 C29 110.1(12) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C18 S3 C30 107.5(4) . . ? C35 C30 C31 120.2(8) . . ? C35 C30 S3 116.7(7) . . ? C31 C30 S3 122.4(7) . . ? O3 C31 C32 120.4(8) . . ? O3 C31 C30 120.7(8) . . ? C32 C31 C30 118.8(7) . . ? C31 C32 C33 120.2(8) . . ? C31 C32 S4 123.8(7) . . ? C33 C32 S4 114.7(6) . . ? C34 C33 C32 120.7(8) . . ? C34 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? C33 C34 C35 118.0(7) . . ? C33 C34 C40 122.8(9) . . ? C35 C34 C40 119.2(9) . . ? C30 C35 C34 122.0(9) . . ? C30 C35 H35 119.0 . . ? C34 C35 H35 119.0 . . ? C31 O3 C36 114.2(7) . . ? O3 C36 C37 105.5(8) . . ? O3 C36 H36A 110.6 . . ? C37 C36 H36A 110.6 . . ? O3 C36 H36B 110.6 . . ? C37 C36 H36B 110.6 . . ? H36A C36 H36B 108.8 . . ? C38 C37 C36 112.2(9) . . ? C38 C37 H37A 109.2 . . ? C36 C37 H37A 109.2 . . ? C38 C37 H37B 109.2 . . ? C36 C37 H37B 109.2 . . ? H37A C37 H37B 107.9 . . ? C39 C38 C37 113.9(10) . . ? C39 C38 H38A 108.8 . . ? C37 C38 H38A 108.8 . . ? C39 C38 H38B 108.8 . . ? C37 C38 H38B 108.8 . . ? H38A C38 H38B 107.7 . . ? N3 C39 C38 174.9(17) . . ? C39 N3 Ag2 164.6(10) . . ? C42 C40 C34 111.2(8) . . ? C42 C40 C43 110.8(10) . . ? C34 C40 C43 107.9(8) . . ? C42 C40 C41 111.1(10) . . ? C34 C40 C41 109.5(8) . . ? C43 C40 C41 106.2(8) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C32 S4 C44 108.1(4) . . ? C45 C44 C49 120.9(7) . . ? C45 C44 S4 121.4(6) . . ? C49 C44 S4 117.1(6) . . ? C44 C45 O4 120.0(7) . . ? C44 C45 C46 118.8(7) . . ? O4 C45 C46 121.2(8) . . ? C47 C46 C45 119.0(8) . . ? C47 C46 S1 117.6(6) . . ? C45 C46 S1 123.0(6) . . ? C48 C47 C46 122.8(8) . . ? C48 C47 H47 118.6 . . ? C46 C47 H47 118.6 . . ? C47 C48 C49 117.2(8) . . ? C47 C48 C54 120.0(8) . . ? C49 C48 C54 122.7(7) . . ? C48 C49 C44 121.2(8) . . ? C48 C49 H49 119.4 . . ? C44 C49 H49 119.4 . . ? C45 O4 C50 112.9(7) . . ? O4 C50 C51 105.3(8) . . ? O4 C50 H50A 110.7 . . ? C51 C50 H50A 110.7 . . ? O4 C50 H50B 110.7 . . ? C51 C50 H50B 110.7 . . ? H50A C50 H50B 108.8 . . ? C52 C51 C50 118.0(10) . . ? C52 C51 H51A 107.8 . . ? C50 C51 H51A 107.8 . . ? C52 C51 H51B 107.8 . . ? C50 C51 H51B 107.8 . . ? H51A C51 H51B 107.1 . . ? C51 C52 C53 112.2(10) . . ? C51 C52 H52A 109.2 . . ? C53 C52 H52A 109.2 . . ? C51 C52 H52B 109.2 . . ? C53 C52 H52B 109.2 . . ? H52A C52 H52B 107.9 . . ? N4 C53 C52 176.8(13) . . ? C53 N4 Ag1 170.0(9) . . ? C57 C54 C56 110.8(10) . . ? C57 C54 C48 109.0(8) . . ? C56 C54 C48 111.4(8) . . ? C57 C54 C55 112.1(9) . . ? C56 C54 C55 105.9(9) . . ? C48 C54 C55 107.6(8) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C102 S6 C58 106.7(4) . . ? C59 C58 C63 120.4(7) . . ? C59 C58 S6 121.4(6) . . ? C63 C58 S6 116.9(6) . . ? O5 C59 C60 120.8(7) . . ? O5 C59 C58 120.7(7) . . ? C60 C59 C58 118.3(7) . . ? C59 C60 C61 120.5(8) . . ? C59 C60 S5 122.2(6) . . ? C61 C60 S5 117.0(6) . . ? C60 C61 C62 122.0(7) . . ? C60 C61 H61 119.0 . . ? C62 C61 H61 119.0 . . ? C63 C62 C61 116.1(8) . . ? C63 C62 C68 121.3(9) . . ? C61 C62 C68 122.6(8) . . ? C62 C63 C58 122.6(8) . . ? C62 C63 H63 118.7 . . ? C58 C63 H63 118.7 . . ? C59 O5 C64 115.3(7) . . ? O5 C64 C65 105.2(9) . . ? O5 C64 H64A 110.7 . . ? C65 C64 H64A 110.7 . . ? O5 C64 H64B 110.7 . . ? C65 C64 H64B 110.7 . . ? H64A C64 H64B 108.8 . . ? C64 C65 C66 111.2(10) . . ? C64 C65 H65A 109.4 . . ? C66 C65 H65A 109.4 . . ? C64 C65 H65B 109.4 . . ? C66 C65 H65B 109.4 . . ? H65A C65 H65B 108.0 . . ? C67 C66 C65 108.0(11) . . ? C67 C66 H66A 110.1 . . ? C65 C66 H66A 110.1 . . ? C67 C66 H66B 110.1 . . ? C65 C66 H66B 110.1 . . ? H66A C66 H66B 108.4 . . ? N5 C67 C66 173.4(15) . . ? C67 N5 Ag2 173.2(13) . 1_654 ? C62 C68 C69 108.5(10) . . ? C62 C68 C71 111.7(10) . . ? C69 C68 C71 101.9(11) . . ? C62 C68 C70 111.3(10) . . ? C69 C68 C70 113.4(11) . . ? C71 C68 C70 109.6(10) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C72 S5 C60 107.1(4) . . ? C73 C72 C77 119.9(8) . . ? C73 C72 S5 123.0(7) . . ? C77 C72 S5 116.0(7) . . ? O6 C73 C72 122.3(8) . . ? O6 C73 C74 118.4(8) . . ? C72 C73 C74 119.2(8) . . ? C75 C74 C73 119.3(8) . . ? C75 C74 S8 116.6(7) . . ? C73 C74 S8 123.1(7) . . ? C74 C75 C76 122.9(8) . . ? C74 C75 H75 118.6 . . ? C76 C75 H75 118.6 . . ? C77 C76 C75 116.6(8) . . ? C77 C76 C82 121.5(10) . . ? C75 C76 C82 121.8(10) . . ? C76 C77 C72 122.0(8) . . ? C76 C77 H77 119.0 . . ? C72 C77 H77 119.0 . . ? C73 O6 C78 113.1(7) . . ? O6 C78 C79 101.0(9) . . ? O6 C78 H78A 111.6 . . ? C79 C78 H78A 111.6 . . ? O6 C78 H78B 111.6 . . ? C79 C78 H78B 111.6 . . ? H78A C78 H78B 109.4 . . ? C80 C79 C78 107.9(11) . . ? C80 C79 H79A 110.1 . . ? C78 C79 H79A 110.1 . . ? C80 C79 H79B 110.1 . . ? C78 C79 H79B 110.1 . . ? H79A C79 H79B 108.4 . . ? C79 C80 C81 108.5(13) . . ? C79 C80 H80A 110.0 . . ? C81 C80 H80A 110.0 . . ? C79 C80 H80B 110.0 . . ? C81 C80 H80B 110.0 . . ? H80A C80 H80B 108.4 . . ? N6 C81 C80 175.2(16) . . ? C81 N6 Ag1 169.3(13) . . ? C85 C82 C83 117.4(15) . . ? C85 C82 C76 110.5(12) . . ? C83 C82 C76 115.1(13) . . ? C85 C82 C84 104.6(14) . . ? C83 C82 C84 102.8(13) . . ? C76 C82 C84 104.8(13) . . ? C82 C83 H83A 109.5 . . ? C82 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C82 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C82 C84 H84A 109.5 . . ? C82 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C82 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C82 C85 H85A 109.5 . . ? C82 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C82 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C86 S8 C74 107.4(4) . . ? C91 C86 C87 119.7(8) . . ? C91 C86 S8 117.1(7) . . ? C87 C86 S8 123.0(7) . . ? C88 C87 O7 120.8(8) . . ? C88 C87 C86 118.9(8) . . ? O7 C87 C86 120.3(8) . . ? C87 C88 C89 121.6(8) . . ? C87 C88 S7 123.3(6) . . ? C89 C88 S7 114.7(6) . . ? C90 C89 C88 120.0(8) . . ? C90 C89 H89 120.0 . . ? C88 C89 H89 120.0 . . ? C89 C90 C91 118.0(7) . . ? C89 C90 C96 122.4(8) . . ? C91 C90 C96 119.7(8) . . ? C86 C91 C90 121.8(8) . . ? C86 C91 H91 119.1 . . ? C90 C91 H91 119.1 . . ? C87 O7 C92 114.6(7) . . ? O7 C92 C93 104.4(10) . . ? O7 C92 H92A 110.9 . . ? C93 C92 H92A 110.9 . . ? O7 C92 H92B 110.9 . . ? C93 C92 H92B 110.9 . . ? H92A C92 H92B 108.9 . . ? C94 C93 C92 106.9(11) . . ? C94 C93 H93A 110.3 . . ? C92 C93 H93A 110.3 . . ? C94 C93 H93B 110.3 . . ? C92 C93 H93B 110.3 . . ? H93A C93 H93B 108.6 . . ? C93 C94 C95 108.9(12) . . ? C93 C94 H94A 109.9 . . ? C95 C94 H94A 109.9 . . ? C93 C94 H94B 109.9 . . ? C95 C94 H94B 109.9 . . ? H94A C94 H94B 108.3 . . ? N7 C95 C94 177.2(16) . . ? C95 N7 Ag2 156.3(15) . 1_654 ? C98 C96 C97 109.1(10) . . ? C98 C96 C90 109.5(8) . . ? C97 C96 C90 108.9(8) . . ? C98 C96 C99 105.0(11) . . ? C97 C96 C99 115.9(11) . . ? C90 C96 C99 108.4(8) . . ? C96 C97 H97A 109.5 . . ? C96 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C96 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C96 C98 H98A 109.5 . . ? C96 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C96 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C96 C99 H99A 109.5 . . ? C96 C99 H99B 109.5 . . ? H99A C99 H99B 109.5 . . ? C96 C99 H99C 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? C100 S7 C88 107.5(4) . . ? C101 C100 C105 119.9(8) . . ? C101 C100 S7 122.3(7) . . ? C105 C100 S7 117.7(6) . . ? O8 C101 C100 122.7(9) . . ? O8 C101 C102 118.7(8) . . ? C100 C101 C102 118.5(7) . . ? C103 C102 C101 119.4(8) . . ? C103 C102 S6 118.4(7) . . ? C101 C102 S6 121.7(7) . . ? C102 C103 C104 122.6(8) . . ? C102 C103 H103 118.7 . . ? C104 C103 H103 118.7 . . ? C105 C104 C103 115.6(7) . . ? C105 C104 C110 124.4(7) . . ? C103 C104 C110 120.0(7) . . ? C104 C105 C100 123.9(8) . . ? C104 C105 H105 118.0 . . ? C100 C105 H105 118.0 . . ? C101 O8 C106 113.6(6) . . ? O8 C106 C107 105.8(7) . . ? O8 C106 H10A 110.6 . . ? C107 C106 H10A 110.6 . . ? O8 C106 H10B 110.6 . . ? C107 C106 H10B 110.6 . . ? H10A C106 H10B 108.7 . . ? C108 C107 C106 111.6(8) . . ? C108 C107 H10C 109.3 . . ? C106 C107 H10C 109.3 . . ? C108 C107 H10D 109.3 . . ? C106 C107 H10D 109.3 . . ? H10C C107 H10D 108.0 . . ? C109 C108 C107 113.3(9) . . ? C109 C108 H10E 108.9 . . ? C107 C108 H10E 108.9 . . ? C109 C108 H10F 108.9 . . ? C107 C108 H10F 108.9 . . ? H10E C108 H10F 107.7 . . ? N8 C109 C108 173.1(15) . . ? C109 N8 Ag1 157.5(11) . . ? C113 C110 C104 110.3(8) . . ? C113 C110 C112 109.2(8) . . ? C104 C110 C112 108.8(8) . . ? C113 C110 C111 108.2(8) . . ? C104 C110 C111 111.6(7) . . ? C112 C110 C111 108.7(8) . . ? C110 C111 H11A 109.5 . . ? C110 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C110 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C110 C112 H11D 109.5 . . ? C110 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C110 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C110 C113 H11G 109.5 . . ? C110 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C110 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? F4 B1 F2 104(3) . . ? F4 B1 F3 111(3) . . ? F2 B1 F3 116(3) . . ? F4 B1 F1 113(2) . . ? F2 B1 F1 104(2) . . ? F3 B1 F1 109(2) . . ? F8 B2 F6 110.8(16) . . ? F8 B2 F7 107.1(15) . . ? F6 B2 F7 111.7(16) . . ? F8 B2 F5 116.5(17) . . ? F6 B2 F5 105.6(14) . . ? F7 B2 F5 105.1(14) . . ? Cl3 C114 Cl2 109.9(15) . . ? Cl3 C114 Cl1 113.3(14) . . ? Cl2 C114 Cl1 106.3(10) . . ? Cl3 C114 H114 109.1 . . ? Cl2 C114 H114 109.1 . . ? Cl1 C114 H114 109.1 . . ? Cl4 C115 Cl6 114.3(14) . . ? Cl4 C115 Cl5 106.5(13) . . ? Cl6 C115 Cl5 96.8(12) . . ? Cl4 C115 H115 112.7 . . ? Cl6 C115 H115 112.7 . . ? Cl5 C115 H115 112.7 . . ? Cl8 C116 Cl7 115.4(10) . . ? Cl8 C116 Cl9 112.5(11) . . ? Cl7 C116 Cl9 107.0(9) . . ? Cl8 C116 H116 107.2 . . ? Cl7 C116 H116 107.2 . . ? Cl9 C116 H116 107.2 . . ? Cl12 C117 Cl11 113.0(8) . . ? Cl12 C117 Cl10 112.6(7) . . ? Cl11 C117 Cl10 112.3(6) . . ? Cl12 C117 H117 106.1 . . ? Cl11 C117 H117 106.1 . . ? Cl10 C117 H117 106.1 . . ? O9 C118 C119 107.8(17) . . ? O9 C118 C120 125(2) . . ? C119 C118 C120 111.7(18) . . ? O9 C118 H118 103.3 . . ? C119 C118 H118 103.3 . . ? C120 C118 H118 103.3 . . ? C118 C119 H11J 109.5 . . ? C118 C119 H11K 109.5 . . ? H11J C119 H11K 109.5 . . ? C118 C119 H11L 109.5 . . ? H11J C119 H11L 109.5 . . ? H11K C119 H11L 109.5 . . ? C118 C120 H12D 109.5 . . ? C118 C120 H12E 109.5 . . ? H12D C120 H12E 109.5 . . ? C118 C120 H12F 109.5 . . ? H12D C120 H12F 109.5 . . ? H12E C120 H12F 109.5 . . ? C118 O9 H9 109.5 . . ? C122 C121 O10 105.3(15) . . ? C122 C121 C123 102.8(14) . . ? O10 C121 C123 98.4(14) . . ? C122 C121 H121 116.0 . . ? O10 C121 H121 116.0 . . ? C123 C121 H121 116.0 . . ? C121 C122 H12G 109.5 . . ? C121 C122 H12H 109.5 . . ? H12G C122 H12H 109.5 . . ? C121 C122 H12I 109.5 . . ? H12G C122 H12I 109.5 . . ? H12H C122 H12I 109.5 . . ? C121 C123 H12J 109.5 . . ? C121 C123 H12K 109.5 . . ? H12J C123 H12K 109.5 . . ? C121 C123 H12L 109.5 . . ? H12J C123 H12L 109.5 . . ? H12K C123 H12L 109.5 . . ? C121 O10 H10 109.5 . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 2.974 _refine_diff_density_min -2.092 _refine_diff_density_rms 0.199 # Attachment 'Hosseini_Comp_3-AgPF6.cif' data_shelxl_3-AgPF6 _database_code_depnum_ccdc_archive 'CCDC 656978' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C56 H68 Ag N4 O4 S4), (F6 P), 2(C H2 Cl2)' _chemical_formula_sum 'C58 H72 Ag Cl4 F6 N4 O4 P S4' _chemical_formula_weight 1412.08 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' P P 0.1023 0.0942 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.7751(4) _cell_length_b 15.2061(6) _cell_length_c 16.6762(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.453(3) _cell_angle_gamma 90.00 _cell_volume 3482.45(19) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9827 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1456 _exptl_absorpt_coefficient_mu 0.645 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9266 _exptl_absorpt_correction_T_max 0.9383 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17806 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.0580 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 30.03 _reflns_number_total 17706 _reflns_number_gt 13742 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1677P)^2^+2.2414P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(3) _refine_ls_number_reflns 17706 _refine_ls_number_parameters 755 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1003 _refine_ls_R_factor_gt 0.0779 _refine_ls_wR_factor_ref 0.2385 _refine_ls_wR_factor_gt 0.2174 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.013 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.19453(4) 0.78795(4) 1.37960(2) 0.05371(16) Uani 1 1 d . . . S1 S 0.44452(9) 0.64930(9) 0.87840(8) 0.0335(3) Uani 1 1 d . . . C1 C 0.3268(4) 0.6282(3) 0.8331(3) 0.0284(9) Uani 1 1 d . . . C2 C 0.3202(4) 0.5957(3) 0.7548(3) 0.0305(9) Uani 1 1 d . . . H2 H 0.3772 0.5946 0.7262 0.037 Uiso 1 1 calc R . . C3 C 0.2320(4) 0.5641(4) 0.7163(3) 0.0317(10) Uani 1 1 d . . . C4 C 0.1502(4) 0.5707(4) 0.7598(3) 0.0326(10) Uani 1 1 d . . . H4 H 0.0890 0.5520 0.7355 0.039 Uiso 1 1 calc R . . C5 C 0.1548(4) 0.6036(3) 0.8374(3) 0.0292(9) Uani 1 1 d . . . C6 C 0.2437(4) 0.6332(3) 0.8756(3) 0.0282(9) Uani 1 1 d . . . C7 C 0.2298(4) 0.5269(4) 0.6316(3) 0.0391(12) Uani 1 1 d . . . C8 C 0.2620(7) 0.5950(6) 0.5743(4) 0.067(2) Uani 1 1 d . . . H8A H 0.2635 0.6528 0.6004 0.100 Uiso 1 1 calc R . . H8B H 0.2163 0.5964 0.5263 0.100 Uiso 1 1 calc R . . H8C H 0.3272 0.5803 0.5587 0.100 Uiso 1 1 calc R . . C9 C 0.2931(7) 0.4437(5) 0.6310(4) 0.062(2) Uani 1 1 d . . . H9A H 0.2905 0.4197 0.5763 0.093 Uiso 1 1 calc R . . H9B H 0.2685 0.3998 0.6674 0.093 Uiso 1 1 calc R . . H9C H 0.3606 0.4585 0.6489 0.093 Uiso 1 1 calc R . . C10 C 0.1260(6) 0.5000(8) 0.5999(5) 0.077(3) Uani 1 1 d . . . H10A H 0.0866 0.5529 0.5886 0.116 Uiso 1 1 calc R . . H10B H 0.0964 0.4644 0.6406 0.116 Uiso 1 1 calc R . . H10C H 0.1288 0.4656 0.5505 0.116 Uiso 1 1 calc R . . O1 O 0.2467(3) 0.6667(2) 0.9520(2) 0.0317(7) Uani 1 1 d . . . C11 C 0.2649(5) 0.6038(4) 1.0152(3) 0.0388(11) Uani 1 1 d . . . H11A H 0.3313 0.5790 1.0143 0.047 Uiso 1 1 calc R . . H11B H 0.2172 0.5551 1.0095 0.047 Uiso 1 1 calc R . . C12 C 0.2547(4) 0.6534(4) 1.0927(3) 0.0378(11) Uani 1 1 d . . . H12A H 0.1903 0.6826 1.0903 0.045 Uiso 1 1 calc R . . H12B H 0.3055 0.6995 1.0990 0.045 Uiso 1 1 calc R . . C13 C 0.2646(5) 0.5910(5) 1.1659(3) 0.0463(14) Uani 1 1 d . . . H13A H 0.2171 0.5423 1.1580 0.056 Uiso 1 1 calc R . . H13B H 0.3308 0.5654 1.1713 0.056 Uiso 1 1 calc R . . C14 C 0.2465(5) 0.6402(5) 1.2398(3) 0.0500(16) Uani 1 1 d . . . N1 N 0.2301(5) 0.6794(6) 1.2951(3) 0.068(2) Uani 1 1 d . . . S2 S 0.04715(10) 0.59727(9) 0.88965(8) 0.0352(3) Uani 1 1 d . . . C15 C 0.0276(3) 0.7012(3) 0.9323(3) 0.0268(9) Uani 1 1 d . . . C16 C -0.0062(4) 0.7006(3) 1.0091(3) 0.0280(9) Uani 1 1 d . . . H16 H -0.0084 0.6466 1.0376 0.034 Uiso 1 1 calc R . . C17 C -0.0369(3) 0.7779(3) 1.0451(3) 0.0251(8) Uani 1 1 d . . . C18 C -0.0331(3) 0.8552(3) 1.0018(3) 0.0285(9) Uani 1 1 d . . . H18 H -0.0547 0.9083 1.0246 0.034 Uiso 1 1 calc R . . C19 C 0.0018(3) 0.8573(3) 0.9251(3) 0.0292(9) Uani 1 1 d . . . C20 C 0.0322(3) 0.7814(4) 0.8899(3) 0.0278(8) Uani 1 1 d . . . C21 C -0.0724(4) 0.7729(4) 1.1301(3) 0.0310(10) Uani 1 1 d . . . C22 C 0.0057(4) 0.7312(4) 1.1876(3) 0.0379(11) Uani 1 1 d . . . H22A H -0.0151 0.7328 1.2424 0.057 Uiso 1 1 calc R . . H22B H 0.0668 0.7639 1.1856 0.057 Uiso 1 1 calc R . . H22C H 0.0157 0.6700 1.1717 0.057 Uiso 1 1 calc R . . C23 C -0.1652(4) 0.7185(4) 1.1275(3) 0.0382(11) Uani 1 1 d . . . H23A H -0.1533 0.6607 1.1040 0.057 Uiso 1 1 calc R . . H23B H -0.2169 0.7487 1.0945 0.057 Uiso 1 1 calc R . . H23C H -0.1852 0.7109 1.1822 0.057 Uiso 1 1 calc R . . C24 C -0.0936(5) 0.8651(4) 1.1627(3) 0.0402(12) Uani 1 1 d . . . H24A H -0.1404 0.8953 1.1249 0.060 Uiso 1 1 calc R . . H24B H -0.0330 0.8991 1.1688 0.060 Uiso 1 1 calc R . . H24C H -0.1208 0.8597 1.2150 0.060 Uiso 1 1 calc R . . O2 O 0.0713(3) 0.7821(3) 0.8172(2) 0.0353(7) Uani 1 1 d . . . C25 C 0.0020(4) 0.7782(6) 0.7495(3) 0.0487(15) Uani 1 1 d . . . H25A H -0.0456 0.8268 0.7512 0.058 Uiso 1 1 calc R . . H25B H -0.0336 0.7217 0.7484 0.058 Uiso 1 1 calc R . . C26 C 0.0609(4) 0.7869(5) 0.6749(3) 0.0451(12) Uani 1 1 d . . . H26A H 0.0948 0.8443 0.6759 0.054 Uiso 1 1 calc R . . H26B H 0.1107 0.7398 0.6755 0.054 Uiso 1 1 calc R . . C27 C -0.0061(5) 0.7797(9) 0.6005(4) 0.075(3) Uani 1 1 d . . . H27A H -0.0408 0.7227 0.6008 0.090 Uiso 1 1 calc R . . H27B H -0.0553 0.8272 0.6004 0.090 Uiso 1 1 calc R . . C28 C 0.0454(5) 0.7860(6) 0.5270(3) 0.0555(16) Uani 1 1 d . . . N2 N 0.0858(4) 0.7890(5) 0.4721(3) 0.0578(14) Uani 1 1 d . . . S3 S -0.01118(9) 0.95945(9) 0.87387(8) 0.0348(3) Uani 1 1 d . . . C29 C 0.0967(3) 0.9785(3) 0.8258(3) 0.0285(9) Uani 1 1 d . . . C30 C 0.0842(4) 1.0122(3) 0.7485(3) 0.0302(9) Uani 1 1 d . . . H30 H 0.0208 1.0146 0.7218 0.036 Uiso 1 1 calc R . . C31 C 0.1641(4) 1.0431(4) 0.7090(3) 0.0292(9) Uani 1 1 d . . . C32 C 0.2561(4) 1.0374(3) 0.7489(3) 0.0303(9) Uani 1 1 d . . . H32 H 0.3110 1.0580 0.7232 0.036 Uiso 1 1 calc R . . C33 C 0.2694(3) 1.0016(3) 0.8268(3) 0.0261(8) Uani 1 1 d . . . C34 C 0.1889(3) 0.9704(3) 0.8650(3) 0.0273(9) Uani 1 1 d . . . C35 C 0.1526(5) 1.0800(4) 0.6226(3) 0.0406(13) Uani 1 1 d . . . C36 C 0.0473(5) 1.0790(6) 0.5863(4) 0.060(2) Uani 1 1 d . . . H36A H 0.0070 1.1151 0.6193 0.090 Uiso 1 1 calc R . . H36B H 0.0229 1.0185 0.5847 0.090 Uiso 1 1 calc R . . H36C H 0.0445 1.1028 0.5315 0.090 Uiso 1 1 calc R . . C37 C 0.2147(6) 1.0268(7) 0.5681(4) 0.065(2) Uani 1 1 d . . . H37A H 0.2041 1.0484 0.5128 0.097 Uiso 1 1 calc R . . H37B H 0.1963 0.9646 0.5700 0.097 Uiso 1 1 calc R . . H37C H 0.2836 1.0333 0.5867 0.097 Uiso 1 1 calc R . . C38 C 0.1897(6) 1.1750(5) 0.6243(4) 0.0534(16) Uani 1 1 d . . . H38A H 0.1458 1.2120 0.6531 0.080 Uiso 1 1 calc R . . H38B H 0.1919 1.1966 0.5691 0.080 Uiso 1 1 calc R . . H38C H 0.2552 1.1771 0.6517 0.080 Uiso 1 1 calc R . . O3 O 0.2004(3) 0.9321(3) 0.9398(2) 0.0316(7) Uani 1 1 d . . . C39 C 0.1994(5) 0.9901(4) 1.0055(3) 0.0415(13) Uani 1 1 d . . . H39A H 0.1393 1.0261 1.0012 0.050 Uiso 1 1 calc R . . H39B H 0.2563 1.0299 1.0071 0.050 Uiso 1 1 calc R . . C40 C 0.2033(4) 0.9333(4) 1.0807(3) 0.0411(12) Uani 1 1 d . . . H40A H 0.2623 0.8960 1.0826 0.049 Uiso 1 1 calc R . . H40B H 0.1459 0.8939 1.0780 0.049 Uiso 1 1 calc R . . C41 C 0.2049(5) 0.9889(5) 1.1579(3) 0.0468(15) Uani 1 1 d . . . H41A H 0.2666 1.0223 1.1645 0.056 Uiso 1 1 calc R . . H41B H 0.1506 1.0317 1.1531 0.056 Uiso 1 1 calc R . . C42 C 0.1960(5) 0.9354(5) 1.2269(4) 0.0510(16) Uani 1 1 d . . . N3 N 0.1899(6) 0.8957(6) 1.2824(4) 0.074(2) Uani 1 1 d . . . S4 S 0.38801(9) 1.01014(8) 0.87662(8) 0.0324(3) Uani 1 1 d . . . C43 C 0.4128(3) 0.9088(3) 0.9273(3) 0.0278(9) Uani 1 1 d . . . C44 C 0.4517(3) 0.9127(3) 1.0076(3) 0.0295(9) Uani 1 1 d . . . H44 H 0.4561 0.9679 1.0344 0.035 Uiso 1 1 calc R . . C45 C 0.4837(3) 0.8375(3) 1.0483(3) 0.0292(9) Uani 1 1 d . . . C46 C 0.4753(3) 0.7565(3) 1.0082(3) 0.0297(9) Uani 1 1 d . . . H46 H 0.4953 0.7040 1.0356 0.036 Uiso 1 1 calc R . . C47 C 0.4374(3) 0.7524(3) 0.9272(3) 0.0272(9) Uani 1 1 d . . . C48 C 0.4060(3) 0.8280(3) 0.8867(3) 0.0277(9) Uani 1 1 d . . . C49 C 0.5308(4) 0.8447(4) 1.1354(3) 0.0375(12) Uani 1 1 d . . . C50 C 0.5553(6) 0.7540(5) 1.1712(4) 0.0527(16) Uani 1 1 d . . . H50A H 0.5727 0.7598 1.2290 0.079 Uiso 1 1 calc R . . H50B H 0.6104 0.7290 1.1451 0.079 Uiso 1 1 calc R . . H50C H 0.4987 0.7153 1.1622 0.079 Uiso 1 1 calc R . . O4 O 0.3667(3) 0.8239(3) 0.8093(2) 0.0366(8) Uani 1 1 d . . . C51 C 0.6261(5) 0.8976(5) 1.1305(4) 0.0493(15) Uani 1 1 d . . . H51A H 0.6604 0.9014 1.1841 0.074 Uiso 1 1 calc R . . H51B H 0.6107 0.9569 1.1104 0.074 Uiso 1 1 calc R . . H51C H 0.6677 0.8678 1.0938 0.074 Uiso 1 1 calc R . . C52 C 0.4644(6) 0.8961(7) 1.1879(4) 0.066(2) Uani 1 1 d . . . H52A H 0.3996 0.8692 1.1842 0.099 Uiso 1 1 calc R . . H52B H 0.4593 0.9572 1.1692 0.099 Uiso 1 1 calc R . . H52C H 0.4918 0.8950 1.2439 0.099 Uiso 1 1 calc R . . C53 C 0.4336(5) 0.8327(5) 0.7500(3) 0.0448(13) Uani 1 1 d . . . H53A H 0.4828 0.7852 0.7548 0.054 Uiso 1 1 calc R . . H53B H 0.4674 0.8901 0.7549 0.054 Uiso 1 1 calc R . . C54 C 0.3714(5) 0.8262(5) 0.6689(4) 0.0501(15) Uani 1 1 d . . . H54A H 0.3381 0.7685 0.6650 0.060 Uiso 1 1 calc R . . H54B H 0.3209 0.8727 0.6660 0.060 Uiso 1 1 calc R . . C55 C 0.4349(6) 0.8365(8) 0.5998(4) 0.075(3) Uani 1 1 d . . . H55A H 0.4666 0.8950 0.6023 0.090 Uiso 1 1 calc R . . H55B H 0.4864 0.7910 0.6031 0.090 Uiso 1 1 calc R . . C56 C 0.3743(6) 0.8276(6) 0.5239(4) 0.0638(19) Uani 1 1 d . . . N4 N 0.3270(6) 0.8203(6) 0.4687(4) 0.078(2) Uani 1 1 d . . . P1 P 0.72987(14) 0.8942(2) 0.63453(11) 0.0669(6) Uani 1 1 d . . . F1 F 0.7925(5) 0.8224(6) 0.6827(4) 0.1417(19) Uani 1 1 d D A . F2 F 0.6649(5) 0.9628(6) 0.5859(4) 0.1417(19) Uani 1 1 d D A . F3 F 0.6379(9) 0.8356(11) 0.6585(9) 0.1417(19) Uani 0.457(7) 1 d PD A 1 F4 F 0.7173(12) 0.9531(11) 0.7094(7) 0.1417(19) Uani 0.457(7) 1 d PD A 1 F5 F 0.8194(9) 0.9453(11) 0.6070(10) 0.1417(19) Uani 0.457(7) 1 d PD A 1 F6 F 0.7414(12) 0.8291(11) 0.5566(7) 0.1417(19) Uani 0.457(7) 1 d PD A 1 F3A F 0.6757(9) 0.8235(9) 0.5722(7) 0.1417(19) Uani 0.543(7) 1 d PD A 2 F4A F 0.6468(9) 0.8839(12) 0.6952(7) 0.1417(19) Uani 0.543(7) 1 d PD A 2 F5A F 0.7891(9) 0.9590(9) 0.6975(7) 0.1417(19) Uani 0.543(7) 1 d PD A 2 F6A F 0.8120(9) 0.9014(12) 0.5724(7) 0.1417(19) Uani 0.543(7) 1 d PD A 2 C57 C 0.4554(8) 0.6367(15) 0.3972(8) 0.146(8) Uani 1 1 d . . . H57A H 0.4383 0.5922 0.4372 0.175 Uiso 1 1 calc R . . H57B H 0.3961 0.6711 0.3810 0.175 Uiso 1 1 calc R . . Cl1 Cl 0.5491(3) 0.7096(6) 0.4426(4) 0.226(4) Uani 1 1 d . . . Cl2 Cl 0.49518(15) 0.58529(17) 0.31551(14) 0.0726(6) Uani 1 1 d . . . C58 C 0.7366(13) 0.7986(10) 0.8658(7) 0.059(4) Uani 0.50 1 d P . . H58A H 0.8071 0.8087 0.8622 0.071 Uiso 0.50 1 calc PR . . H58B H 0.7047 0.7980 0.8105 0.071 Uiso 0.50 1 calc PR . . Cl3 Cl 0.7189(5) 0.6974(3) 0.9119(3) 0.0884(17) Uani 0.50 1 d P . . Cl4 Cl 0.6893(3) 0.88096(19) 0.9191(2) 0.0549(9) Uani 0.50 1 d P . . C59 C 0.7008(14) 0.6229(13) 0.6349(12) 0.075 Uani 0.50 1 d P . . H59A H 0.6852 0.5814 0.5901 0.090 Uiso 0.50 1 calc PR . . H59B H 0.6938 0.6829 0.6120 0.090 Uiso 0.50 1 calc PR . . Cl5 Cl 0.8166(4) 0.6095(3) 0.6638(3) 0.0780(12) Uani 0.50 1 d P . . Cl6 Cl 0.6067(4) 0.6103(4) 0.7044(3) 0.0853(14) Uani 0.50 1 d P . . 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 0.0681(3) 0.0713(4) 0.02231(18) -0.0018(2) 0.00769(17) 0.0024(3) S1 0.0330(6) 0.0290(6) 0.0380(6) -0.0081(5) -0.0008(4) 0.0050(4) C1 0.037(2) 0.024(2) 0.024(2) -0.0015(17) -0.0003(16) 0.0025(17) C2 0.041(2) 0.030(2) 0.022(2) -0.0026(18) 0.0076(17) 0.0049(19) C3 0.045(3) 0.031(2) 0.019(2) -0.0041(18) -0.0004(17) -0.001(2) C4 0.042(3) 0.028(2) 0.027(2) -0.0060(19) -0.0024(18) 0.002(2) C5 0.034(2) 0.024(2) 0.030(2) -0.0016(18) 0.0065(17) -0.0001(18) C6 0.041(2) 0.025(2) 0.0190(19) -0.0027(17) 0.0018(16) 0.0002(18) C7 0.053(3) 0.038(3) 0.026(2) -0.009(2) 0.001(2) 0.007(2) C8 0.104(6) 0.072(5) 0.025(3) 0.001(3) 0.012(3) 0.011(5) C9 0.100(6) 0.050(4) 0.035(3) -0.015(3) -0.009(3) 0.025(4) C10 0.072(5) 0.115(8) 0.042(4) -0.031(5) -0.013(3) -0.002(5) O1 0.0437(18) 0.0308(19) 0.0209(15) -0.0087(13) 0.0054(13) -0.0018(14) C11 0.058(3) 0.037(3) 0.021(2) -0.006(2) 0.001(2) 0.001(2) C12 0.052(3) 0.041(3) 0.021(2) -0.007(2) 0.0035(19) 0.004(2) C13 0.061(4) 0.052(4) 0.025(2) -0.006(2) 0.004(2) 0.005(3) C14 0.064(4) 0.064(4) 0.022(2) 0.000(3) 0.002(2) 0.017(3) N1 0.083(4) 0.088(5) 0.031(3) -0.022(3) -0.006(3) 0.023(4) S2 0.0420(6) 0.0290(6) 0.0361(6) -0.0091(5) 0.0123(5) -0.0081(5) C15 0.030(2) 0.028(2) 0.023(2) -0.0007(17) 0.0064(16) -0.0026(17) C16 0.035(2) 0.026(2) 0.023(2) -0.0016(17) 0.0057(16) -0.0022(18) C17 0.0263(18) 0.024(2) 0.0250(18) 0.0005(18) 0.0042(14) -0.0026(16) C18 0.026(2) 0.032(3) 0.027(2) -0.0023(19) 0.0036(16) 0.0021(17) C19 0.028(2) 0.029(2) 0.030(2) 0.0062(19) 0.0037(16) 0.0008(17) C20 0.029(2) 0.031(2) 0.0248(18) 0.001(2) 0.0044(15) 0.0018(18) C21 0.036(2) 0.029(3) 0.029(2) 0.0037(19) 0.0106(17) -0.0039(18) C22 0.041(3) 0.043(3) 0.030(2) 0.000(2) 0.0041(19) 0.000(2) C23 0.041(3) 0.037(3) 0.037(3) 0.000(2) 0.013(2) -0.008(2) C24 0.054(3) 0.037(3) 0.032(3) -0.008(2) 0.016(2) -0.002(2) O2 0.0381(17) 0.043(2) 0.0271(15) 0.0049(17) 0.0153(12) 0.0045(16) C25 0.049(3) 0.070(4) 0.027(2) -0.003(3) 0.006(2) 0.009(3) C26 0.051(3) 0.050(3) 0.036(2) -0.010(3) 0.012(2) 0.001(3) C27 0.056(4) 0.141(9) 0.031(3) 0.012(5) 0.017(2) 0.011(5) C28 0.062(4) 0.074(5) 0.033(3) 0.008(4) 0.017(2) 0.008(4) N2 0.067(3) 0.069(4) 0.039(2) 0.006(3) 0.020(2) -0.005(3) S3 0.0339(6) 0.0352(7) 0.0365(6) 0.0129(5) 0.0105(5) 0.0101(5) C29 0.033(2) 0.027(2) 0.027(2) 0.0042(18) 0.0112(17) 0.0015(17) C30 0.033(2) 0.028(2) 0.029(2) 0.0052(19) -0.0014(17) 0.0051(18) C31 0.039(2) 0.032(2) 0.0168(19) 0.0028(17) 0.0038(16) 0.0007(19) C32 0.036(2) 0.028(2) 0.028(2) 0.0037(18) 0.0071(18) 0.0023(18) C33 0.029(2) 0.024(2) 0.025(2) 0.0018(17) 0.0007(15) 0.0034(16) C34 0.034(2) 0.024(2) 0.024(2) 0.0067(18) 0.0023(16) 0.0039(18) C35 0.055(3) 0.047(3) 0.020(2) 0.011(2) 0.005(2) 0.009(3) C36 0.058(4) 0.088(6) 0.032(3) 0.025(3) -0.010(3) 0.001(4) C37 0.087(5) 0.087(6) 0.022(3) 0.009(3) 0.012(3) 0.020(4) C38 0.071(4) 0.046(4) 0.043(3) 0.023(3) 0.002(3) -0.005(3) O3 0.0387(18) 0.0327(19) 0.0235(16) 0.0121(14) 0.0028(13) 0.0074(14) C39 0.064(4) 0.040(3) 0.020(2) 0.008(2) 0.005(2) 0.012(2) C40 0.048(3) 0.048(3) 0.027(2) 0.010(2) 0.002(2) -0.002(2) C41 0.049(3) 0.065(4) 0.026(2) 0.007(3) 0.002(2) 0.005(3) C42 0.047(3) 0.071(5) 0.035(3) 0.006(3) 0.005(2) -0.003(3) N3 0.092(5) 0.099(6) 0.031(3) 0.021(3) 0.004(3) -0.010(4) S4 0.0339(6) 0.0267(6) 0.0357(6) 0.0041(5) -0.0018(4) -0.0024(4) C43 0.028(2) 0.028(2) 0.028(2) 0.0020(18) 0.0001(16) 0.0015(17) C44 0.033(2) 0.026(2) 0.030(2) -0.0027(18) 0.0014(17) 0.0008(17) C45 0.033(2) 0.034(3) 0.0199(19) -0.0024(18) -0.0019(16) -0.0004(18) C46 0.033(2) 0.027(2) 0.029(2) 0.0048(18) -0.0002(17) 0.0005(17) C47 0.026(2) 0.025(2) 0.031(2) -0.0027(18) -0.0004(16) 0.0000(16) C48 0.025(2) 0.028(2) 0.030(2) -0.0017(18) -0.0025(16) -0.0027(16) C49 0.039(3) 0.043(3) 0.029(2) -0.006(2) -0.0103(19) 0.006(2) C50 0.067(4) 0.053(4) 0.034(3) 0.008(3) -0.019(3) -0.007(3) O4 0.048(2) 0.0341(19) 0.0262(16) -0.0005(15) -0.0098(14) 0.0016(15) C51 0.050(3) 0.041(3) 0.052(4) -0.007(3) -0.022(3) 0.000(3) C52 0.071(5) 0.098(6) 0.027(3) -0.015(3) -0.004(3) 0.029(4) C53 0.055(3) 0.053(4) 0.027(2) -0.001(2) 0.006(2) 0.000(3) C54 0.051(3) 0.059(4) 0.040(3) 0.003(3) 0.001(2) 0.002(3) C55 0.063(4) 0.124(8) 0.036(3) 0.008(4) -0.008(3) -0.008(5) C56 0.077(5) 0.072(5) 0.042(3) -0.004(3) 0.001(3) -0.003(4) N4 0.078(4) 0.106(7) 0.046(3) -0.013(4) -0.017(3) 0.004(4) P1 0.0514(10) 0.1145(19) 0.0355(8) 0.0188(10) 0.0074(7) 0.0182(11) F1 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F2 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F3 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F4 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F5 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F6 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F3A 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F4A 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F5A 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) F6A 0.114(3) 0.212(5) 0.103(3) 0.061(3) 0.037(2) 0.054(3) C57 0.073(6) 0.26(2) 0.104(9) -0.100(12) -0.003(6) 0.041(10) Cl1 0.091(2) 0.335(9) 0.242(6) -0.189(7) -0.049(3) 0.051(4) Cl2 0.0609(10) 0.0816(15) 0.0779(13) 0.0030(11) 0.0220(9) 0.0065(10) C58 0.102(11) 0.047(8) 0.033(5) -0.003(6) 0.033(6) 0.002(8) Cl3 0.146(5) 0.039(2) 0.076(3) -0.0085(19) -0.016(3) 0.039(2) Cl4 0.092(2) 0.0193(11) 0.0585(19) -0.0020(12) 0.0392(17) -0.0002(13) C59 0.086 0.060 0.078 0.019 0.008 0.000 Cl5 0.094(3) 0.061(3) 0.080(3) 0.016(2) 0.011(2) -0.017(2) Cl6 0.089(3) 0.104(4) 0.063(2) 0.025(3) 0.007(2) 0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N2 2.232(5) 1_556 ? Ag1 N1 2.250(7) . ? Ag1 N3 2.302(7) . ? Ag1 N4 2.316(7) 1_556 ? S1 C1 1.764(5) . ? S1 C47 1.773(5) . ? C1 C2 1.392(6) . ? C1 C6 1.395(7) . ? C2 C3 1.414(7) . ? C2 H2 0.9500 . ? C3 C4 1.390(8) . ? C3 C7 1.519(7) . ? C4 C5 1.383(7) . ? C4 H4 0.9500 . ? C5 C6 1.409(7) . ? C5 S2 1.780(5) . ? C6 O1 1.371(5) . ? C7 C8 1.500(10) . ? C7 C9 1.538(9) . ? C7 C10 1.542(10) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? O1 C11 1.431(7) . ? C11 C12 1.511(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.544(9) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.480(8) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 N1 1.134(9) . ? S2 C15 1.762(5) . ? C15 C16 1.397(6) . ? C15 C20 1.414(7) . ? C16 C17 1.399(7) . ? C16 H16 0.9500 . ? C17 C18 1.384(7) . ? C17 C21 1.537(6) . ? C18 C19 1.401(7) . ? C18 H18 0.9500 . ? C19 C20 1.375(7) . ? C19 S3 1.775(5) . ? C20 O2 1.364(5) . ? C21 C23 1.520(7) . ? C21 C22 1.523(7) . ? C21 C24 1.539(8) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? O2 C25 1.422(7) . ? C25 C26 1.542(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.493(9) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.466(8) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 N2 1.109(8) . ? N2 Ag1 2.232(5) 1_554 ? S3 C29 1.767(5) . ? C29 C30 1.385(7) . ? C29 C34 1.389(7) . ? C30 C31 1.406(7) . ? C30 H30 0.9500 . ? C31 C32 1.388(7) . ? C31 C35 1.542(7) . ? C32 C33 1.408(7) . ? C32 H32 0.9500 . ? C33 C34 1.403(7) . ? C33 S4 1.780(5) . ? C34 O3 1.375(5) . ? C35 C37 1.527(10) . ? C35 C36 1.527(9) . ? C35 C38 1.532(10) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? O3 C39 1.408(7) . ? C39 C40 1.520(7) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.540(9) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.422(9) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 N3 1.114(9) . ? S4 C43 1.778(5) . ? C43 C48 1.401(7) . ? C43 C44 1.404(6) . ? C44 C45 1.386(7) . ? C44 H44 0.9500 . ? C45 C46 1.402(7) . ? C45 C49 1.548(6) . ? C46 C47 1.410(7) . ? C46 H46 0.9500 . ? C47 C48 1.387(7) . ? C48 O4 1.361(6) . ? C49 C52 1.528(9) . ? C49 C50 1.530(9) . ? C49 C51 1.547(9) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? O4 C53 1.411(7) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.548(8) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.508(10) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.466(10) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 N4 1.091(10) . ? N4 Ag1 2.316(7) 1_554 ? P1 F5 1.557(12) . ? P1 F4 1.558(12) . ? P1 F2 1.560(7) . ? P1 F1 1.573(7) . ? P1 F4A 1.593(10) . ? P1 F6A 1.596(10) . ? P1 F5A 1.614(12) . ? P1 F3 1.623(12) . ? P1 F3A 1.635(12) . ? P1 F6 1.652(12) . ? C57 Cl2 1.698(11) . ? C57 Cl1 1.820(17) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 Cl4 1.695(14) . ? C58 Cl3 1.746(16) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 Cl5 1.64(2) . ? C59 Cl6 1.814(19) . ? C59 H59A 0.9900 . ? C59 H59B 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 N2 Ag1 N1 129.0(3) 1_556 . ? N2 Ag1 N3 119.9(3) 1_556 . ? N1 Ag1 N3 94.4(3) . . ? N2 Ag1 N4 95.3(3) 1_556 1_556 ? N1 Ag1 N4 111.1(3) . 1_556 ? N3 Ag1 N4 106.1(3) . 1_556 ? C1 S1 C47 106.0(2) . . ? C2 C1 C6 119.9(4) . . ? C2 C1 S1 117.2(4) . . ? C6 C1 S1 122.4(4) . . ? C1 C2 C3 122.5(4) . . ? C1 C2 H2 118.7 . . ? C3 C2 H2 118.7 . . ? C4 C3 C2 116.2(4) . . ? C4 C3 C7 123.7(5) . . ? C2 C3 C7 120.2(5) . . ? C5 C4 C3 122.3(5) . . ? C5 C4 H4 118.9 . . ? C3 C4 H4 118.9 . . ? C4 C5 C6 120.9(5) . . ? C4 C5 S2 117.3(4) . . ? C6 C5 S2 121.6(4) . . ? O1 C6 C1 121.7(4) . . ? O1 C6 C5 120.1(4) . . ? C1 C6 C5 118.2(4) . . ? C8 C7 C3 110.5(5) . . ? C8 C7 C9 111.6(6) . . ? C3 C7 C9 110.0(5) . . ? C8 C7 C10 106.1(7) . . ? C3 C7 C10 111.6(5) . . ? C9 C7 C10 106.9(7) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C6 O1 C11 115.3(4) . . ? O1 C11 C12 105.9(5) . . ? O1 C11 H11A 110.6 . . ? C12 C11 H11A 110.6 . . ? O1 C11 H11B 110.6 . . ? C12 C11 H11B 110.6 . . ? H11A C11 H11B 108.7 . . ? C11 C12 C13 111.1(5) . . ? C11 C12 H12A 109.4 . . ? C13 C12 H12A 109.4 . . ? C11 C12 H12B 109.4 . . ? C13 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C14 C13 C12 109.7(6) . . ? C14 C13 H13A 109.7 . . ? C12 C13 H13A 109.7 . . ? C14 C13 H13B 109.7 . . ? C12 C13 H13B 109.7 . . ? H13A C13 H13B 108.2 . . ? N1 C14 C13 177.6(7) . . ? C14 N1 Ag1 164.0(7) . . ? C15 S2 C5 107.9(2) . . ? C16 C15 C20 119.7(4) . . ? C16 C15 S2 115.9(4) . . ? C20 C15 S2 123.9(3) . . ? C15 C16 C17 121.4(5) . . ? C15 C16 H16 119.3 . . ? C17 C16 H16 119.3 . . ? C18 C17 C16 117.7(4) . . ? C18 C17 C21 123.4(4) . . ? C16 C17 C21 118.9(4) . . ? C17 C18 C19 121.7(5) . . ? C17 C18 H18 119.1 . . ? C19 C18 H18 119.1 . . ? C20 C19 C18 120.5(5) . . ? C20 C19 S3 123.5(4) . . ? C18 C19 S3 115.5(4) . . ? O2 C20 C19 121.8(5) . . ? O2 C20 C15 119.1(5) . . ? C19 C20 C15 118.9(4) . . ? C23 C21 C22 110.1(5) . . ? C23 C21 C17 109.1(4) . . ? C22 C21 C17 109.9(4) . . ? C23 C21 C24 108.9(4) . . ? C22 C21 C24 107.6(5) . . ? C17 C21 C24 111.3(4) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 O2 C25 114.7(4) . . ? O2 C25 C26 105.9(5) . . ? O2 C25 H25A 110.6 . . ? C26 C25 H25A 110.6 . . ? O2 C25 H25B 110.6 . . ? C26 C25 H25B 110.6 . . ? H25A C25 H25B 108.7 . . ? C27 C26 C25 109.5(5) . . ? C27 C26 H26A 109.8 . . ? C25 C26 H26A 109.8 . . ? C27 C26 H26B 109.8 . . ? C25 C26 H26B 109.8 . . ? H26A C26 H26B 108.2 . . ? C28 C27 C26 112.5(6) . . ? C28 C27 H27A 109.1 . . ? C26 C27 H27A 109.1 . . ? C28 C27 H27B 109.1 . . ? C26 C27 H27B 109.1 . . ? H27A C27 H27B 107.8 . . ? N2 C28 C27 178.2(10) . . ? C28 N2 Ag1 167.7(6) . 1_554 ? C29 S3 C19 107.8(2) . . ? C30 C29 C34 120.9(4) . . ? C30 C29 S3 115.8(4) . . ? C34 C29 S3 122.9(4) . . ? C29 C30 C31 121.0(4) . . ? C29 C30 H30 119.5 . . ? C31 C30 H30 119.5 . . ? C32 C31 C30 118.2(4) . . ? C32 C31 C35 119.6(5) . . ? C30 C31 C35 122.1(4) . . ? C31 C32 C33 121.0(4) . . ? C31 C32 H32 119.5 . . ? C33 C32 H32 119.5 . . ? C34 C33 C32 120.0(4) . . ? C34 C33 S4 122.8(4) . . ? C32 C33 S4 116.8(4) . . ? O3 C34 C29 120.1(4) . . ? O3 C34 C33 121.1(4) . . ? C29 C34 C33 118.8(4) . . ? C37 C35 C36 108.5(6) . . ? C37 C35 C38 108.0(6) . . ? C36 C35 C38 108.8(6) . . ? C37 C35 C31 109.9(5) . . ? C36 C35 C31 113.1(5) . . ? C38 C35 C31 108.4(5) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 O3 C39 115.7(4) . . ? O3 C39 C40 106.5(5) . . ? O3 C39 H39A 110.4 . . ? C40 C39 H39A 110.4 . . ? O3 C39 H39B 110.4 . . ? C40 C39 H39B 110.4 . . ? H39A C39 H39B 108.6 . . ? C39 C40 C41 112.0(5) . . ? C39 C40 H40A 109.2 . . ? C41 C40 H40A 109.2 . . ? C39 C40 H40B 109.2 . . ? C41 C40 H40B 109.2 . . ? H40A C40 H40B 107.9 . . ? C42 C41 C40 111.5(6) . . ? C42 C41 H41A 109.3 . . ? C40 C41 H41A 109.3 . . ? C42 C41 H41B 109.3 . . ? C40 C41 H41B 109.3 . . ? H41A C41 H41B 108.0 . . ? N3 C42 C41 177.8(9) . . ? C42 N3 Ag1 166.2(8) . . ? C43 S4 C33 107.1(2) . . ? C48 C43 C44 120.3(4) . . ? C48 C43 S4 121.8(4) . . ? C44 C43 S4 117.4(4) . . ? C45 C44 C43 121.0(5) . . ? C45 C44 H44 119.5 . . ? C43 C44 H44 119.5 . . ? C44 C45 C46 118.7(4) . . ? C44 C45 C49 119.7(5) . . ? C46 C45 C49 121.6(5) . . ? C45 C46 C47 120.4(4) . . ? C45 C46 H46 119.8 . . ? C47 C46 H46 119.8 . . ? C48 C47 C46 120.6(4) . . ? C48 C47 S1 122.4(4) . . ? C46 C47 S1 116.7(4) . . ? O4 C48 C47 120.6(4) . . ? O4 C48 C43 120.3(4) . . ? C47 C48 C43 119.0(4) . . ? C52 C49 C50 111.2(6) . . ? C52 C49 C51 108.2(6) . . ? C50 C49 C51 109.0(5) . . ? C52 C49 C45 110.4(4) . . ? C50 C49 C45 111.4(5) . . ? C51 C49 C45 106.4(5) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C48 O4 C53 115.3(4) . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? O4 C53 C54 105.0(5) . . ? O4 C53 H53A 110.7 . . ? C54 C53 H53A 110.7 . . ? O4 C53 H53B 110.7 . . ? C54 C53 H53B 110.7 . . ? H53A C53 H53B 108.8 . . ? C55 C54 C53 110.3(6) . . ? C55 C54 H54A 109.6 . . ? C53 C54 H54A 109.6 . . ? C55 C54 H54B 109.6 . . ? C53 C54 H54B 109.6 . . ? H54A C54 H54B 108.1 . . ? C56 C55 C54 108.9(7) . . ? C56 C55 H55A 109.9 . . ? C54 C55 H55A 109.9 . . ? C56 C55 H55B 109.9 . . ? C54 C55 H55B 109.9 . . ? H55A C55 H55B 108.3 . . ? N4 C56 C55 177.9(10) . . ? C56 N4 Ag1 162.2(8) . 1_554 ? F5 P1 F4 95.1(9) . . ? F5 P1 F2 87.1(6) . . ? F4 P1 F2 86.4(6) . . ? F5 P1 F1 94.6(6) . . ? F4 P1 F1 94.6(6) . . ? F2 P1 F1 177.9(6) . . ? F2 P1 F4A 89.1(5) . . ? F1 P1 F4A 90.0(5) . . ? F2 P1 F6A 91.3(5) . . ? F1 P1 F6A 89.5(5) . . ? F4A P1 F6A 178.1(9) . . ? F2 P1 F5A 99.8(6) . . ? F1 P1 F5A 82.1(5) . . ? F4A P1 F5A 89.9(7) . . ? F6A P1 F5A 91.9(7) . . ? F5 P1 F3 175.9(9) . . ? F4 P1 F3 88.9(7) . . ? F2 P1 F3 93.9(6) . . ? F1 P1 F3 84.3(6) . . ? F2 P1 F3A 83.9(5) . . ? F1 P1 F3A 94.3(6) . . ? F4A P1 F3A 91.4(7) . . ? F6A P1 F3A 86.8(6) . . ? F5A P1 F3A 176.1(7) . . ? F5 P1 F6 86.6(7) . . ? F4 P1 F6 178.2(9) . . ? F2 P1 F6 94.5(5) . . ? F1 P1 F6 84.5(6) . . ? F3 P1 F6 89.4(8) . . ? Cl2 C57 Cl1 110.6(8) . . ? Cl2 C57 H57A 109.5 . . ? Cl1 C57 H57A 109.5 . . ? Cl2 C57 H57B 109.5 . . ? Cl1 C57 H57B 109.5 . . ? H57A C57 H57B 108.1 . . ? Cl4 C58 Cl3 110.4(6) . . ? Cl4 C58 H58A 109.6 . . ? Cl3 C58 H58A 109.6 . . ? Cl4 C58 H58B 109.6 . . ? Cl3 C58 H58B 109.6 . . ? H58A C58 H58B 108.1 . . ? Cl5 C59 Cl6 121.7(11) . . ? Cl5 C59 H59A 106.9 . . ? Cl6 C59 H59A 106.9 . . ? Cl5 C59 H59B 106.9 . . ? Cl6 C59 H59B 106.9 . . ? H59A C59 H59B 106.7 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.565 _refine_diff_density_min -0.874 _refine_diff_density_rms 0.137