# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name B.Li S.-Q.Zang C.Ji R.Liang H.-W.Hou T.C.W.Mak _publ_contact_author_name 'Shuang-Quan Zang' _publ_contact_author_email zangsqzg@zzu.edu.cn data_20101005b2 _database_code_depnum_ccdc_archive 'CCDC 817565' #TrackingRef '1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H2 Ag4 O8' _chemical_formula_sum 'C10 H2 Ag4 O8' _chemical_formula_weight 681.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 14.5991(4) _cell_length_b 6.25969(12) _cell_length_c 12.0540(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1101.57(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_measurement_reflns_used 1967 _cell_measurement_theta_min 3.2460 _cell_measurement_theta_max 29.1802 _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.110 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1256 _exptl_absorpt_coefficient_mu 7.050 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.85331 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details SADABS(2009) _exptl_special_details ; ? ; _diffrn_ambient_temperature 296 _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2813 _diffrn_reflns_av_R_equivalents 0.0227 _diffrn_reflns_av_sigmaI/netI 0.0323 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.25 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1438 _reflns_number_gt 1372 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; The DFIX restraint was applied in the refinement of the distance in an appropriate region 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^)+(0.0400P)^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 0.00(12) _refine_ls_number_reflns 1438 _refine_ls_number_parameters 200 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.0293 _refine_ls_R_factor_gt 0.0272 _refine_ls_wR_factor_ref 0.0655 _refine_ls_wR_factor_gt 0.0649 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.079 _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 Ag4 Ag 0.53530(5) 1.11608(13) 0.94253(7) 0.0311(2) Uani 1 1 d . . . Ag1 Ag 1.00478(6) 0.09526(11) 0.65413(7) 0.0329(2) Uani 1 1 d . . . Ag2 Ag 0.84219(5) 0.05362(12) 0.46689(8) 0.0371(3) Uani 1 1 d . . . Ag3 Ag 0.65540(5) 0.00783(12) 0.55590(9) 0.0323(2) Uani 1 1 d . . . O1 O 0.7091(4) 0.3046(10) 0.6270(7) 0.0323(18) Uani 1 1 d . . . O2 O 0.8575(4) 0.3199(10) 0.5879(6) 0.0288(17) Uani 1 1 d . . . O3 O 1.0056(4) 0.4408(10) 0.7575(7) 0.0237(15) Uani 1 1 d . . . O4 O 1.0011(4) 0.6851(10) 0.6238(5) 0.0214(15) Uani 1 1 d . . . O5 O 1.0217(4) 0.9944(10) 0.8417(6) 0.0188(14) Uani 1 1 d . . . O6 O 0.9650(4) 0.7923(10) 0.9769(6) 0.0243(16) Uani 1 1 d . . . O7 O 0.8552(4) 1.2233(10) 0.9477(6) 0.0246(15) Uani 1 1 d . . . O8 O 0.7048(4) 1.2241(10) 0.9268(6) 0.0243(15) Uani 1 1 d U . . C1 C 0.7890(6) 0.9440(11) 0.8449(7) 0.0155(18) Uani 1 1 d D . . C2 C 0.7089(6) 0.8668(15) 0.7962(9) 0.019(2) Uani 1 1 d . . . H2 H 0.6540 0.9387 0.8082 0.023 Uiso 1 1 calc R . . C3 C 0.7094(6) 0.6858(14) 0.7306(9) 0.022(2) Uani 1 1 d . . . H3 H 0.6546 0.6311 0.7035 0.026 Uiso 1 1 calc R . . C4 C 0.7915(6) 0.5854(11) 0.7050(8) 0.0137(18) Uani 1 1 d . . . C5 C 0.8736(4) 0.6682(11) 0.7451(7) 0.0104(17) Uani 1 1 d D . . C6 C 0.8723(5) 0.8388(13) 0.8218(7) 0.0091(16) Uani 1 1 d . . . C7 C 0.7847(6) 0.3843(12) 0.6338(8) 0.016(2) Uani 1 1 d . . . C8 C 0.9659(4) 0.5884(12) 0.7065(8) 0.0124(18) Uani 1 1 d DU . . C9 C 0.9574(5) 0.8886(12) 0.8844(8) 0.014(2) Uani 1 1 d . . . C10 C 0.7831(6) 1.1457(11) 0.9135(7) 0.018(2) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag4 0.0360(4) 0.0366(4) 0.0207(4) -0.0038(3) 0.0041(4) -0.0019(3) Ag1 0.0593(5) 0.0222(4) 0.0174(4) 0.0043(3) 0.0037(4) 0.0084(4) Ag2 0.0262(4) 0.0287(4) 0.0564(7) -0.0280(4) 0.0087(4) -0.0076(3) Ag3 0.0295(4) 0.0203(3) 0.0471(5) -0.0196(4) 0.0008(4) -0.0046(3) O1 0.025(3) 0.026(3) 0.047(5) -0.018(3) -0.003(3) -0.006(3) O2 0.022(3) 0.022(3) 0.042(5) -0.023(3) -0.004(3) 0.001(3) O3 0.021(3) 0.023(3) 0.027(4) 0.001(3) -0.003(3) 0.009(3) O4 0.028(3) 0.026(3) 0.010(4) -0.008(3) 0.008(3) -0.006(3) O5 0.014(3) 0.022(3) 0.021(4) 0.005(3) 0.001(3) 0.001(3) O6 0.025(3) 0.025(3) 0.022(4) 0.004(3) -0.008(3) 0.000(3) O7 0.013(3) 0.026(3) 0.034(4) -0.019(3) -0.003(3) -0.004(3) O8 0.0240(17) 0.0240(17) 0.0250(18) -0.0029(10) 0.0005(10) 0.0013(10) C1 0.014(4) 0.016(4) 0.017(5) 0.000(4) 0.001(4) 0.005(4) C2 0.007(4) 0.023(4) 0.028(6) -0.011(4) 0.000(4) -0.002(4) C3 0.009(4) 0.024(4) 0.032(6) -0.010(4) -0.001(4) 0.004(4) C4 0.025(5) 0.005(3) 0.011(4) -0.003(3) 0.003(4) 0.000(3) C5 0.015(4) 0.005(3) 0.011(4) 0.002(3) 0.003(3) 0.000(3) C6 0.006(4) 0.010(4) 0.011(4) -0.001(3) 0.001(3) 0.001(3) C7 0.017(5) 0.010(4) 0.022(5) 0.003(4) -0.002(4) -0.003(4) C8 0.012(2) 0.0121(19) 0.013(2) -0.0008(10) -0.0001(10) -0.0005(10) C9 0.013(4) 0.011(4) 0.018(5) -0.006(4) -0.004(4) 0.009(3) C10 0.021(5) 0.013(4) 0.021(5) -0.001(4) 0.005(4) 0.007(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 Ag4 O4 2.289(6) 3_655 ? Ag4 O3 2.300(8) 4_465 ? Ag4 O8 2.572(6) . ? Ag4 Ag3 3.1969(11) 2_665 ? Ag4 Ag2 3.2843(11) 3_665 ? Ag1 O6 2.292(7) 2_764 ? Ag1 O5 2.361(7) 1_545 ? Ag1 O3 2.496(7) . ? Ag1 O4 2.594(7) 1_545 ? Ag1 Ag2 3.2858(13) . ? Ag2 O2 2.226(6) . ? Ag2 O8 2.227(6) 3_634 ? Ag2 O5 2.513(6) 2_764 ? Ag2 Ag3 2.9444(10) . ? Ag2 Ag4 3.2843(11) 3_634 ? Ag3 O1 2.191(6) . ? Ag3 O7 2.213(6) 3_634 ? Ag3 Ag4 3.1969(11) 2_664 ? O1 C7 1.214(10) . ? O2 C7 1.264(11) . ? O3 C8 1.252(10) . ? O3 Ag4 2.300(8) 4_565 ? O4 C8 1.275(10) . ? O4 Ag4 2.289(6) 3_644 ? O4 Ag1 2.594(7) 1_565 ? O5 C9 1.259(11) . ? O5 Ag1 2.361(7) 1_565 ? O5 Ag2 2.513(6) 2_765 ? O6 C9 1.272(11) . ? O6 Ag1 2.292(7) 2_765 ? O7 C10 1.231(10) . ? O7 Ag3 2.213(6) 3_665 ? O8 C10 1.254(11) . ? O8 Ag2 2.227(6) 3_665 ? C1 C2 1.395(12) . ? C1 C6 1.411(11) . ? C2 C3 1.382(12) . ? C2 H2 0.9300 . ? C3 C4 1.388(12) . ? C3 H3 0.9300 . ? C4 C5 1.392(12) . ? C4 C7 1.527(11) . ? C5 C6 1.413(11) . ? C6 C9 1.487(11) . ? 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 O4 Ag4 O3 155.6(2) 3_655 4_465 ? O4 Ag4 O8 104.1(2) 3_655 . ? O3 Ag4 O8 98.6(2) 4_465 . ? O4 Ag4 Ag3 55.66(16) 3_655 2_665 ? O3 Ag4 Ag3 102.29(16) 4_465 2_665 ? O8 Ag4 Ag3 158.93(16) . 2_665 ? O4 Ag4 Ag2 83.32(17) 3_655 3_665 ? O3 Ag4 Ag2 108.56(15) 4_465 3_665 ? O8 Ag4 Ag2 42.57(14) . 3_665 ? Ag3 Ag4 Ag2 129.67(3) 2_665 3_665 ? O6 Ag1 O5 162.7(2) 2_764 1_545 ? O6 Ag1 O3 101.4(2) 2_764 . ? O5 Ag1 O3 75.7(2) 1_545 . ? O6 Ag1 O4 100.2(2) 2_764 1_545 ? O5 Ag1 O4 82.7(2) 1_545 1_545 ? O3 Ag1 O4 158.1(2) . 1_545 ? O6 Ag1 Ag2 61.54(15) 2_764 . ? O5 Ag1 Ag2 135.42(14) 1_545 . ? O3 Ag1 Ag2 114.53(15) . . ? O4 Ag1 Ag2 79.02(15) 1_545 . ? O2 Ag2 O8 150.1(3) . 3_634 ? O2 Ag2 O5 113.8(2) . 2_764 ? O8 Ag2 O5 90.1(2) 3_634 2_764 ? O2 Ag2 Ag3 85.82(17) . . ? O8 Ag2 Ag3 72.78(17) 3_634 . ? O5 Ag2 Ag3 159.97(15) 2_764 . ? O2 Ag2 Ag4 128.92(17) . 3_634 ? O8 Ag2 Ag4 51.37(16) 3_634 3_634 ? O5 Ag2 Ag4 54.27(14) 2_764 3_634 ? Ag3 Ag2 Ag4 117.11(3) . 3_634 ? O2 Ag2 Ag1 54.40(16) . . ? O8 Ag2 Ag1 116.42(17) 3_634 . ? O5 Ag2 Ag1 81.41(15) 2_764 . ? Ag3 Ag2 Ag1 115.24(4) . . ? Ag4 Ag2 Ag1 74.58(3) 3_634 . ? O1 Ag3 O7 159.7(3) . 3_634 ? O1 Ag3 Ag2 74.26(18) . . ? O7 Ag3 Ag2 85.90(15) 3_634 . ? O1 Ag3 Ag4 133.20(18) . 2_664 ? O7 Ag3 Ag4 59.45(14) 3_634 2_664 ? Ag2 Ag3 Ag4 132.41(4) . 2_664 ? C7 O1 Ag3 134.4(6) . . ? C7 O2 Ag2 116.1(5) . . ? C8 O3 Ag4 132.6(6) . 4_565 ? C8 O3 Ag1 113.1(6) . . ? Ag4 O3 Ag1 110.5(3) 4_565 . ? C8 O4 Ag4 124.3(5) . 3_644 ? C8 O4 Ag1 111.6(5) . 1_565 ? Ag4 O4 Ag1 109.0(3) 3_644 1_565 ? C9 O5 Ag1 117.0(6) . 1_565 ? C9 O5 Ag2 106.3(6) . 2_765 ? Ag1 O5 Ag2 133.6(3) 1_565 2_765 ? C9 O6 Ag1 133.5(5) . 2_765 ? C10 O7 Ag3 117.1(5) . 3_665 ? C10 O8 Ag2 132.1(6) . 3_665 ? C10 O8 Ag4 141.6(5) . . ? Ag2 O8 Ag4 86.1(2) 3_665 . ? C2 C1 C6 118.5(7) . . ? C2 C1 C10 118.1(8) . . ? C6 C1 C10 123.2(8) . . ? C3 C2 C1 121.4(8) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C2 C3 C4 120.2(8) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C3 C4 C5 119.8(7) . . ? C3 C4 C7 116.2(8) . . ? C5 C4 C7 124.0(7) . . ? C4 C5 C6 119.8(6) . . ? C4 C5 C8 122.5(7) . . ? C6 C5 C8 117.6(7) . . ? C1 C6 C5 119.6(7) . . ? C1 C6 C9 121.5(7) . . ? C5 C6 C9 118.6(7) . . ? O1 C7 O2 127.2(8) . . ? O1 C7 C4 115.9(7) . . ? O2 C7 C4 117.0(7) . . ? O3 C8 O4 123.2(7) . . ? O3 C8 C5 120.4(7) . . ? O4 C8 C5 116.3(7) . . ? O5 C9 O6 122.9(8) . . ? O5 C9 C6 121.8(9) . . ? O6 C9 C6 114.7(8) . . ? O7 C10 O8 125.7(7) . . ? O7 C10 C1 117.6(8) . . ? O8 C10 C1 116.7(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 Ag1 Ag2 O2 -96.8(3) 2_764 . . . ? O5 Ag1 Ag2 O2 87.7(3) 1_545 . . . ? O3 Ag1 Ag2 O2 -6.7(3) . . . . ? O4 Ag1 Ag2 O2 155.2(3) 1_545 . . . ? O6 Ag1 Ag2 O8 116.7(3) 2_764 . . 3_634 ? O5 Ag1 Ag2 O8 -58.9(3) 1_545 . . 3_634 ? O3 Ag1 Ag2 O8 -153.3(3) . . . 3_634 ? O4 Ag1 Ag2 O8 8.6(2) 1_545 . . 3_634 ? O6 Ag1 Ag2 O5 30.8(2) 2_764 . . 2_764 ? O5 Ag1 Ag2 O5 -144.75(11) 1_545 . . 2_764 ? O3 Ag1 Ag2 O5 120.9(2) . . . 2_764 ? O4 Ag1 Ag2 O5 -77.2(2) 1_545 . . 2_764 ? O6 Ag1 Ag2 Ag3 -160.87(18) 2_764 . . . ? O5 Ag1 Ag2 Ag3 23.5(2) 1_545 . . . ? O3 Ag1 Ag2 Ag3 -70.84(18) . . . . ? O4 Ag1 Ag2 Ag3 91.10(14) 1_545 . . . ? O6 Ag1 Ag2 Ag4 86.01(17) 2_764 . . 3_634 ? O5 Ag1 Ag2 Ag4 -89.6(2) 1_545 . . 3_634 ? O3 Ag1 Ag2 Ag4 176.04(18) . . . 3_634 ? O4 Ag1 Ag2 Ag4 -22.02(14) 1_545 . . 3_634 ? O2 Ag2 Ag3 O1 9.5(3) . . . . ? O8 Ag2 Ag3 O1 168.3(3) 3_634 . . . ? O5 Ag2 Ag3 O1 -159.2(5) 2_764 . . . ? Ag4 Ag2 Ag3 O1 141.5(2) 3_634 . . . ? Ag1 Ag2 Ag3 O1 56.6(2) . . . . ? O2 Ag2 Ag3 O7 -174.7(3) . . . 3_634 ? O8 Ag2 Ag3 O7 -15.9(2) 3_634 . . 3_634 ? O5 Ag2 Ag3 O7 16.6(5) 2_764 . . 3_634 ? Ag4 Ag2 Ag3 O7 -42.65(19) 3_634 . . 3_634 ? Ag1 Ag2 Ag3 O7 -127.55(19) . . . 3_634 ? O2 Ag2 Ag3 Ag4 144.35(19) . . . 2_664 ? O8 Ag2 Ag3 Ag4 -56.82(19) 3_634 . . 2_664 ? O5 Ag2 Ag3 Ag4 -24.3(5) 2_764 . . 2_664 ? Ag4 Ag2 Ag3 Ag4 -83.57(6) 3_634 . . 2_664 ? Ag1 Ag2 Ag3 Ag4 -168.47(4) . . . 2_664 ? O7 Ag3 O1 C7 -25.9(15) 3_634 . . . ? Ag2 Ag3 O1 C7 -13.8(9) . . . . ? Ag4 Ag3 O1 C7 -147.9(8) 2_664 . . . ? O8 Ag2 O2 C7 -56.0(9) 3_634 . . . ? O5 Ag2 O2 C7 163.6(6) 2_764 . . . ? Ag3 Ag2 O2 C7 -12.2(6) . . . . ? Ag4 Ag2 O2 C7 -134.1(6) 3_634 . . . ? Ag1 Ag2 O2 C7 -137.5(7) . . . . ? O6 Ag1 O3 C8 41.8(5) 2_764 . . . ? O5 Ag1 O3 C8 -155.8(6) 1_545 . . . ? O4 Ag1 O3 C8 -147.1(6) 1_545 . . . ? Ag2 Ag1 O3 C8 -22.0(6) . . . . ? O6 Ag1 O3 Ag4 -157.1(3) 2_764 . . 4_565 ? O5 Ag1 O3 Ag4 5.4(2) 1_545 . . 4_565 ? O4 Ag1 O3 Ag4 14.0(7) 1_545 . . 4_565 ? Ag2 Ag1 O3 Ag4 139.14(18) . . . 4_565 ? O4 Ag4 O8 C10 111.0(10) 3_655 . . . ? O3 Ag4 O8 C10 -77.8(10) 4_465 . . . ? Ag3 Ag4 O8 C10 95.7(10) 2_665 . . . ? Ag2 Ag4 O8 C10 174.1(11) 3_665 . . . ? O4 Ag4 O8 Ag2 -63.2(3) 3_655 . . 3_665 ? O3 Ag4 O8 Ag2 108.1(2) 4_465 . . 3_665 ? Ag3 Ag4 O8 Ag2 -78.4(4) 2_665 . . 3_665 ? C6 C1 C2 C3 2.9(14) . . . . ? C10 C1 C2 C3 178.7(9) . . . . ? C1 C2 C3 C4 -4.8(15) . . . . ? C2 C3 C4 C5 -0.4(14) . . . . ? C2 C3 C4 C7 178.9(8) . . . . ? C3 C4 C5 C6 7.3(12) . . . . ? C7 C4 C5 C6 -171.9(8) . . . . ? C3 C4 C5 C8 -170.3(8) . . . . ? C7 C4 C5 C8 10.5(12) . . . . ? C2 C1 C6 C5 4.1(13) . . . . ? C10 C1 C6 C5 -171.5(8) . . . . ? C2 C1 C6 C9 -169.8(9) . . . . ? C10 C1 C6 C9 14.6(13) . . . . ? C4 C5 C6 C1 -9.1(12) . . . . ? C8 C5 C6 C1 168.6(8) . . . . ? C4 C5 C6 C9 165.0(8) . . . . ? C8 C5 C6 C9 -17.3(11) . . . . ? Ag3 O1 C7 O2 8.1(16) . . . . ? Ag3 O1 C7 C4 -172.5(6) . . . . ? Ag2 O2 C7 O1 7.4(13) . . . . ? Ag2 O2 C7 C4 -172.0(6) . . . . ? C3 C4 C7 O1 -15.8(13) . . . . ? C5 C4 C7 O1 163.4(9) . . . . ? C3 C4 C7 O2 163.7(9) . . . . ? C5 C4 C7 O2 -17.1(13) . . . . ? Ag4 O3 C8 O4 128.8(8) 4_565 . . . ? Ag1 O3 C8 O4 -75.6(9) . . . . ? Ag4 O3 C8 C5 -48.3(11) 4_565 . . . ? Ag1 O3 C8 C5 107.4(8) . . . . ? Ag4 O4 C8 O3 100.7(9) 3_644 . . . ? Ag1 O4 C8 O3 -125.3(8) 1_565 . . . ? Ag4 O4 C8 C5 -82.2(8) 3_644 . . . ? Ag1 O4 C8 C5 51.8(8) 1_565 . . . ? C4 C5 C8 O3 -91.8(11) . . . . ? C6 C5 C8 O3 90.6(9) . . . . ? C4 C5 C8 O4 91.0(10) . . . . ? C6 C5 C8 O4 -86.6(10) . . . . ? Ag1 O5 C9 O6 166.9(6) 1_565 . . . ? Ag2 O5 C9 O6 3.8(9) 2_765 . . . ? Ag1 O5 C9 C6 -3.2(10) 1_565 . . . ? Ag2 O5 C9 C6 -166.2(6) 2_765 . . . ? Ag1 O6 C9 O5 60.8(11) 2_765 . . . ? Ag1 O6 C9 C6 -128.6(7) 2_765 . . . ? C1 C6 C9 O5 -106.3(10) . . . . ? C5 C6 C9 O5 79.8(10) . . . . ? C1 C6 C9 O6 83.0(10) . . . . ? C5 C6 C9 O6 -91.0(10) . . . . ? Ag3 O7 C10 O8 6.4(13) 3_665 . . . ? Ag3 O7 C10 C1 -176.6(6) 3_665 . . . ? Ag2 O8 C10 O7 20.2(15) 3_665 . . . ? Ag4 O8 C10 O7 -151.9(7) . . . . ? Ag2 O8 C10 C1 -156.8(6) 3_665 . . . ? Ag4 O8 C10 C1 31.1(14) . . . . ? C2 C1 C10 O7 -173.5(9) . . . . ? C6 C1 C10 O7 2.1(14) . . . . ? C2 C1 C10 O8 3.7(13) . . . . ? C6 C1 C10 O8 179.3(8) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.787 _refine_diff_density_min -1.178 _refine_diff_density_rms 0.215 # Attachment '2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 817566' #TrackingRef '2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C100 H108 Ag9 N17 O38' _chemical_formula_weight 3126.86 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/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 14.6049(11) _cell_length_b 17.4423(12) _cell_length_c 22.5810(11) _cell_angle_alpha 90.00 _cell_angle_beta 107.200(7) _cell_angle_gamma 90.00 _cell_volume 5495.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _cell_measurement_reflns_used 9891 _cell_measurement_theta_min 2.9141 _cell_measurement_theta_max 29.0714 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.890 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3108 _exptl_absorpt_coefficient_mu 1.661 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7324 _exptl_absorpt_correction_T_max 0.7770 _exptl_absorpt_process_details SADABS(2009) _exptl_special_details ; ? ; _diffrn_ambient_temperature 296 _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25785 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_sigmaI/netI 0.0384 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9665 _reflns_number_gt 7220 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; The temperature factors discrepancy of Ag2, O3 are relatively high. Thus, DELU restraints were applied in the refinement of temperature factors of the atoms 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^)+(0.0542P)^2^+4.8794P] 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 9665 _refine_ls_number_parameters 755 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.0592 _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.1105 _refine_ls_wR_factor_gt 0.1030 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O6W O 0.9974(3) 0.4867(3) 0.59218(19) 0.0735(14) Uani 1 1 d . . . H6WB H 0.9476 0.4781 0.5876 0.110 Uiso 1 1 d R . . H6WA H 1.0409 0.4704 0.6121 0.088 Uiso 1 1 d R . . O4W O 0.7297(4) 0.4291(4) 0.9150(2) 0.124(2) Uani 1 1 d . A 4 H4WA H 0.7091 0.4524 0.9425 0.149 Uiso 1 1 d R A 4 H4WB H 0.6952 0.4433 0.8790 0.186 Uiso 1 1 d R A 4 O5W O 0.9165(5) 0.0712(5) 0.4752(3) 0.157(3) Uani 1 1 d . . . H5WA H 0.8644 0.0532 0.4705 0.235 Uiso 1 1 d R . . H5WB H 0.9503 0.0374 0.4643 0.235 Uiso 1 1 d R . . Ag4 Ag 0.89714(3) 0.24786(3) 0.470276(17) 0.05194(14) Uani 1 1 d . . 4 Ag1 Ag 0.39635(3) 0.19261(3) 0.792075(16) 0.04590(13) Uani 1 1 d . . 4 Ag2 Ag 0.65209(3) 0.19549(3) 0.886835(16) 0.04432(13) Uani 1 1 d U . 4 Ag3 Ag 0.5000 0.0000 1.0000 0.04475(16) Uani 1 2 d S . 4 Ag5 Ag 0.15646(3) 0.26023(4) 0.182783(18) 0.07002(19) Uani 1 1 d . . 4 O1 O 0.3566(2) 0.0526(2) 0.78965(15) 0.0389(8) Uani 1 1 d . . 4 O2 O 0.3179(2) -0.0217(2) 0.70555(14) 0.0417(8) Uani 1 1 d . . 4 O3 O 0.5407(2) 0.0883(2) 0.89825(14) 0.0397(7) Uani 1 1 d U . 4 O4 O 0.4865(2) -0.02982(19) 0.90567(13) 0.0358(8) Uani 1 1 d . . 4 O5 O 0.7640(2) 0.0675(2) 0.89824(14) 0.0412(8) Uani 1 1 d . B 4 O6 O 0.7184(2) -0.0384(2) 0.93749(13) 0.0397(8) Uani 1 1 d . B 4 O7 O 0.8160(2) -0.0046(2) 0.74668(16) 0.0475(9) Uani 1 1 d . C 4 O8 O 0.8367(2) -0.0770(2) 0.83031(16) 0.0519(10) Uani 1 1 d . C 4 O9 O 0.6612(4) 0.9969(4) 0.5042(3) 0.0398(16) Uani 0.50 1 d P D 4 N1 N 0.3931(3) 0.2146(2) 0.69624(16) 0.0329(9) Uani 1 1 d . . 4 N2 N 0.3953(3) 0.2819(2) 0.38643(17) 0.0338(9) Uani 1 1 d . . 4 N3 N 0.6432(3) 0.2212(2) 0.79072(16) 0.0322(9) Uani 1 1 d . . 4 N4 N 0.6619(3) 0.2805(2) 0.48389(16) 0.0349(9) Uani 1 1 d . . 4 N5 N 0.9059(3) 0.2468(2) 0.56605(17) 0.0374(10) Uani 1 1 d . . 4 N6 N 0.8930(3) 0.2541(3) 0.87529(18) 0.0393(10) Uani 1 1 d . . 4 N7 N 0.1584(3) 0.2547(3) 0.27706(17) 0.0417(11) Uani 1 1 d . . 4 N8 N 0.1478(3) 0.2399(3) 0.58702(18) 0.0445(12) Uani 1 1 d . . 4 O1W O 0.7901(4) 0.0130(3) 0.6213(2) 0.1091(19) Uani 1 1 d . . . H1WA H 0.7876 0.0352 0.6543 0.131 Uiso 1 1 d R . . H1WB H 0.7754 0.0391 0.5881 0.164 Uiso 1 1 d R . . O2W O 0.7960(3) 0.0142(2) 0.17779(17) 0.0603(11) Uani 1 1 d . . . H2WA H 0.7701 0.0165 0.2044 0.072 Uiso 1 1 d R . . H2WB H 0.8460 0.0236 0.1875 0.090 Uiso 1 1 d R . . O3W O 0.9646(5) -0.0102(3) 0.5937(3) 0.130(2) Uani 1 1 d . . . H3WA H 0.9233 0.0017 0.5631 0.194 Uiso 1 1 d R . . H3WB H 0.9420 0.0121 0.6199 0.194 Uiso 1 1 d R . . O7W O 0.1383(3) 0.0588(3) 0.6774(2) 0.0967(18) Uani 1 1 d . . . H7WB H 0.1917 0.0355 0.6858 0.116 Uiso 1 1 d R . . H7WA H 0.0992 0.0387 0.6456 0.145 Uiso 1 1 d R . . O8W O 0.0074(3) 0.0036(3) 0.7479(2) 0.0769(14) Uani 1 1 d . . . H8WA H 0.0416 0.0297 0.7280 0.115 Uiso 1 1 d R . . H8WB H -0.0405 0.0249 0.7454 0.115 Uiso 1 1 d R . . O9W O 0.9354(2) 0.0953(2) 0.97492(15) 0.0519(10) Uani 1 1 d . . . H9WB H 0.9439 0.0915 1.0063 0.078 Uiso 1 1 d R . . H9WA H 0.9691 0.0681 0.9694 0.078 Uiso 1 1 d R . . O10W O 0.7984(3) 0.9967(3) 0.05874(16) 0.0654(12) Uani 1 1 d . . . H10A H 0.7585 0.9980 0.0795 0.098 Uiso 1 1 d R . . H10B H 0.7738 0.9868 0.0271 0.098 Uiso 1 1 d R . . C1 C 0.4831(3) -0.0118(3) 0.76389(18) 0.0260(10) Uani 1 1 d . . . C2 C 0.5161(3) -0.0330(3) 0.7147(2) 0.0307(10) Uani 1 1 d . . . H2 H 0.4726 -0.0420 0.6759 0.037 Uiso 1 1 calc R . . C3 C 0.6136(3) -0.0411(3) 0.72299(19) 0.0316(11) Uani 1 1 d . . . H3 H 0.6346 -0.0537 0.6892 0.038 Uiso 1 1 calc R . . C4 C 0.6799(3) -0.0309(3) 0.78009(19) 0.0249(9) Uani 1 1 d . . . C5 C 0.6483(3) -0.0122(2) 0.83056(18) 0.0243(9) Uani 1 1 d . . . C6 C 0.5487(3) -0.0022(2) 0.82228(18) 0.0234(9) Uani 1 1 d . . . C7 C 0.3775(3) 0.0072(3) 0.75213(19) 0.0305(11) Uani 1 1 d . . . C8 C 0.5214(3) 0.0218(3) 0.87878(18) 0.0263(10) Uani 1 1 d . . . C9 C 0.7169(3) 0.0060(3) 0.89427(19) 0.0273(10) Uani 1 1 d . . . C10 C 0.7872(3) -0.0371(3) 0.7872(2) 0.0305(10) Uani 1 1 d . . . C11 C 0.6604(4) 0.2905(3) 0.7707(2) 0.0377(12) Uani 1 1 d . . . H11 H 0.6696 0.3316 0.7980 0.045 Uiso 1 1 calc R . 4 C12 C 0.6282(4) 0.1639(3) 0.7494(2) 0.0457(13) Uani 1 1 d . . . H12 H 0.6146 0.1154 0.7616 0.055 Uiso 1 1 calc R . 4 C13 C 0.6321(4) 0.1731(3) 0.6901(2) 0.0383(12) Uani 1 1 d . . . H13 H 0.6219 0.1312 0.6634 0.046 Uiso 1 1 calc R . . C14 C 0.6510(3) 0.2444(3) 0.66930(19) 0.0264(10) Uani 1 1 d . . . C15 C 0.6649(4) 0.3035(3) 0.7120(2) 0.0388(12) Uani 1 1 d . . . H15 H 0.6774 0.3527 0.7006 0.047 Uiso 1 1 calc R . . C16 C 0.6548(3) 0.2569(3) 0.60519(19) 0.0274(10) Uani 1 1 d . . . C17 C 0.6700(4) 0.1966(3) 0.5690(2) 0.0414(13) Uani 1 1 d . . . H17 H 0.6792 0.1472 0.5851 0.050 Uiso 1 1 calc R . . C18 C 0.6714(4) 0.2104(3) 0.5091(2) 0.0414(13) Uani 1 1 d . . . H18 H 0.6793 0.1690 0.4852 0.050 Uiso 1 1 calc R E 4 C19 C 0.6502(4) 0.3377(3) 0.5196(2) 0.0372(12) Uani 1 1 d . . . H19 H 0.6447 0.3870 0.5033 0.045 Uiso 1 1 calc R . 4 C20 C 0.6458(4) 0.3289(3) 0.5788(2) 0.0373(12) Uani 1 1 d . . . H20 H 0.6368 0.3715 0.6013 0.045 Uiso 1 1 calc R . . C21 C 0.4097(3) 0.2848(3) 0.6769(2) 0.0349(11) Uani 1 1 d . . . H21 H 0.4205 0.3250 0.7052 0.042 Uiso 1 1 calc R . 4 C22 C 0.4116(3) 0.3001(3) 0.6178(2) 0.0343(11) Uani 1 1 d . . . H22 H 0.4229 0.3499 0.6069 0.041 Uiso 1 1 calc R . . C23 C 0.3968(3) 0.2420(3) 0.57404(19) 0.0259(10) Uani 1 1 d . . . C24 C 0.3794(4) 0.1697(3) 0.5938(2) 0.0373(12) Uani 1 1 d . . . H24 H 0.3687 0.1285 0.5664 0.045 Uiso 1 1 calc R . . C25 C 0.3779(4) 0.1586(3) 0.6535(2) 0.0415(12) Uani 1 1 d . . . H25 H 0.3656 0.1095 0.6653 0.050 Uiso 1 1 calc R . 4 C26 C 0.3977(3) 0.2564(3) 0.50960(19) 0.0282(10) Uani 1 1 d . . . C27 C 0.3747(3) 0.3271(3) 0.4815(2) 0.0290(10) Uani 1 1 d . . . H27 H 0.3596 0.3677 0.5036 0.035 Uiso 1 1 calc R . . C28 C 0.3741(3) 0.3377(3) 0.42107(19) 0.0300(10) Uani 1 1 d . . . H28 H 0.3582 0.3858 0.4034 0.036 Uiso 1 1 calc R F 4 C29 C 0.4181(4) 0.2136(3) 0.4142(2) 0.0397(12) Uani 1 1 d . . . H29 H 0.4330 0.1740 0.3910 0.048 Uiso 1 1 calc R . 4 C30 C 0.4210(4) 0.1984(3) 0.4735(2) 0.0385(12) Uani 1 1 d . . . H30 H 0.4384 0.1500 0.4902 0.046 Uiso 1 1 calc R . . C31 C 0.1693(4) 0.1892(4) 0.3085(2) 0.0548(16) Uani 1 1 d . . . H31 H 0.1798 0.1447 0.2888 0.066 Uiso 1 1 calc R . 4 C32 C 0.1659(4) 0.1839(3) 0.3680(2) 0.0461(14) Uani 1 1 d . . . H32 H 0.1765 0.1369 0.3883 0.055 Uiso 1 1 calc R . . C33 C 0.1469(3) 0.2480(3) 0.3980(2) 0.0294(10) Uani 1 1 d . . . C34 C 0.1349(4) 0.3162(3) 0.3654(2) 0.0408(12) Uani 1 1 d . . . H34 H 0.1223 0.3612 0.3836 0.049 Uiso 1 1 calc R . . C35 C 0.1417(4) 0.3173(3) 0.3060(2) 0.0465(14) Uani 1 1 d . . . H35 H 0.1342 0.3639 0.2851 0.056 Uiso 1 1 calc R . 4 C36 C 0.1440(3) 0.2444(3) 0.4629(2) 0.0303(11) Uani 1 1 d . . . C37 C 0.1327(4) 0.1759(3) 0.4912(2) 0.0429(13) Uani 1 1 d . . . H37 H 0.1233 0.1304 0.4688 0.051 Uiso 1 1 calc R . . C38 C 0.1355(4) 0.1759(3) 0.5531(2) 0.0496(14) Uani 1 1 d . . . H38 H 0.1286 0.1296 0.5717 0.060 Uiso 1 1 calc R G 4 C39 C 0.1574(3) 0.3068(3) 0.5595(2) 0.0422(13) Uani 1 1 d . . . H39 H 0.1657 0.3517 0.5828 0.051 Uiso 1 1 calc R . 4 C40 C 0.1552(3) 0.3110(3) 0.4994(2) 0.0374(12) Uani 1 1 d . . . H40 H 0.1613 0.3583 0.4820 0.045 Uiso 1 1 calc R . . C41 C 0.8907(4) 0.3108(3) 0.5932(2) 0.0446(13) Uani 1 1 d . . . H41 H 0.8783 0.3554 0.5696 0.053 Uiso 1 1 calc R . 4 C42 C 0.8920(4) 0.3154(3) 0.6539(2) 0.0431(13) Uani 1 1 d . . . H42 H 0.8814 0.3621 0.6708 0.052 Uiso 1 1 calc R . . C43 C 0.9094(3) 0.2500(3) 0.6899(2) 0.0294(10) Uani 1 1 d . . . C44 C 0.9272(4) 0.1829(3) 0.6621(2) 0.0413(12) Uani 1 1 d . . . H44 H 0.9409 0.1376 0.6847 0.050 Uiso 1 1 calc R . . C45 C 0.9241(4) 0.1844(3) 0.6009(2) 0.0498(14) Uani 1 1 d . . . H45 H 0.9356 0.1389 0.5827 0.060 Uiso 1 1 calc R . 4 C46 C 0.9055(3) 0.2513(3) 0.75442(19) 0.0288(10) Uani 1 1 d . . . C47 C 0.9184(4) 0.3185(3) 0.7891(2) 0.0467(14) Uani 1 1 d . . . H47 H 0.9313 0.3644 0.7722 0.056 Uiso 1 1 calc R . . C48 C 0.9118(4) 0.3166(3) 0.8482(2) 0.0491(14) Uani 1 1 d . . . H48 H 0.9211 0.3622 0.8706 0.059 Uiso 1 1 calc R H 4 C49 C 0.8798(4) 0.1890(3) 0.8422(2) 0.0454(13) Uani 1 1 d . . . H49 H 0.8663 0.1443 0.8605 0.054 Uiso 1 1 calc R . 4 C50 C 0.8852(4) 0.1852(3) 0.7830(2) 0.0415(13) Uani 1 1 d . . . H50 H 0.8754 0.1387 0.7619 0.050 Uiso 1 1 calc R . . N9 N 0.5817(10) 1.0072(8) 0.5026(7) 0.097(4) Uani 0.50 1 d PU . . O10 O 0.4841(10) 0.9999(8) 0.4561(6) 0.134(5) Uani 0.50 1 d PU . . 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 O6W 0.048(2) 0.105(4) 0.060(3) 0.009(3) 0.0038(19) -0.019(3) O4W 0.155(5) 0.153(6) 0.070(3) 0.040(4) 0.041(4) 0.019(5) O5W 0.147(6) 0.192(8) 0.124(5) 0.016(5) 0.029(5) -0.034(6) Ag4 0.0680(3) 0.0714(3) 0.0215(2) 0.00081(19) 0.02113(19) 0.0054(2) Ag1 0.0700(3) 0.0511(3) 0.02314(19) -0.00363(18) 0.02398(18) -0.0035(2) Ag2 0.0662(3) 0.0500(3) 0.02196(19) 0.00155(17) 0.02105(18) -0.0010(2) Ag3 0.0595(3) 0.0568(4) 0.0254(3) 0.0029(3) 0.0241(2) 0.0029(3) Ag5 0.0569(3) 0.1376(5) 0.0196(2) 0.0060(2) 0.01756(18) 0.0067(3) O1 0.0366(17) 0.042(2) 0.0403(18) -0.0090(17) 0.0144(15) 0.0003(17) O2 0.0365(17) 0.052(2) 0.0330(18) -0.0070(17) 0.0043(15) -0.0041(17) O3 0.0459(18) 0.042(2) 0.0360(17) -0.0139(17) 0.0198(15) 0.0007(13) O4 0.0530(19) 0.037(2) 0.0255(16) 0.0032(15) 0.0247(15) -0.0033(17) O5 0.0415(18) 0.042(2) 0.0350(18) 0.0035(16) 0.0038(15) -0.0126(18) O6 0.0527(19) 0.040(2) 0.0231(16) 0.0097(15) 0.0062(15) -0.0056(18) O7 0.0426(18) 0.060(3) 0.047(2) 0.0130(19) 0.0254(17) 0.0011(19) O8 0.0412(19) 0.068(3) 0.049(2) 0.023(2) 0.0161(17) 0.018(2) O9 0.040(4) 0.038(4) 0.042(4) -0.012(3) 0.014(3) -0.012(3) N1 0.047(2) 0.035(2) 0.0196(18) 0.0032(17) 0.0141(17) 0.003(2) N2 0.044(2) 0.033(2) 0.0262(19) 0.0005(18) 0.0146(18) -0.009(2) N3 0.049(2) 0.032(2) 0.0182(18) 0.0002(17) 0.0136(17) -0.001(2) N4 0.048(2) 0.038(3) 0.0218(19) 0.0055(18) 0.0154(17) 0.007(2) N5 0.052(2) 0.043(3) 0.0197(19) 0.0030(18) 0.0155(18) 0.003(2) N6 0.047(2) 0.051(3) 0.023(2) 0.004(2) 0.0143(18) -0.001(2) N7 0.044(2) 0.066(3) 0.0177(19) 0.002(2) 0.0126(17) 0.002(2) N8 0.042(2) 0.069(4) 0.024(2) -0.011(2) 0.0140(18) -0.009(2) O1W 0.168(5) 0.102(4) 0.059(3) 0.019(3) 0.036(3) -0.011(4) O2W 0.058(2) 0.079(3) 0.050(2) -0.007(2) 0.0255(19) -0.019(2) O3W 0.153(5) 0.080(4) 0.138(6) -0.019(4) 0.016(5) 0.015(4) O7W 0.083(3) 0.138(5) 0.062(3) 0.007(3) 0.011(2) 0.052(3) O8W 0.059(2) 0.091(4) 0.090(3) 0.019(3) 0.036(2) 0.011(3) O9W 0.051(2) 0.060(3) 0.041(2) -0.0032(19) 0.0095(17) 0.003(2) O10W 0.076(3) 0.090(3) 0.033(2) -0.011(2) 0.0204(19) -0.010(3) C1 0.035(2) 0.024(3) 0.020(2) 0.0005(18) 0.0090(18) -0.005(2) C2 0.039(2) 0.030(3) 0.022(2) -0.002(2) 0.0084(19) -0.004(2) C3 0.045(3) 0.033(3) 0.021(2) -0.001(2) 0.018(2) 0.001(2) C4 0.034(2) 0.019(2) 0.026(2) 0.0015(19) 0.0149(18) 0.000(2) C5 0.033(2) 0.020(2) 0.021(2) 0.0076(18) 0.0090(18) 0.002(2) C6 0.033(2) 0.020(2) 0.021(2) 0.0036(18) 0.0124(18) -0.004(2) C7 0.037(2) 0.029(3) 0.024(2) 0.006(2) 0.007(2) -0.005(2) C8 0.028(2) 0.034(3) 0.018(2) -0.003(2) 0.0079(17) 0.005(2) C9 0.028(2) 0.031(3) 0.024(2) -0.001(2) 0.0090(18) 0.001(2) C10 0.035(2) 0.030(3) 0.029(2) -0.003(2) 0.014(2) 0.000(2) C11 0.065(3) 0.027(3) 0.026(2) -0.004(2) 0.021(2) 0.001(3) C12 0.073(4) 0.033(3) 0.033(3) 0.006(2) 0.019(3) 0.000(3) C13 0.064(3) 0.027(3) 0.027(2) -0.006(2) 0.017(2) -0.003(3) C14 0.030(2) 0.026(3) 0.024(2) 0.0059(19) 0.0098(18) 0.002(2) C15 0.066(3) 0.026(3) 0.028(2) 0.001(2) 0.018(2) 0.002(3) C16 0.033(2) 0.029(3) 0.020(2) 0.0031(19) 0.0070(18) 0.004(2) C17 0.072(3) 0.028(3) 0.032(3) 0.004(2) 0.026(3) 0.005(3) C18 0.068(3) 0.030(3) 0.030(3) -0.001(2) 0.022(2) 0.006(3) C19 0.064(3) 0.025(3) 0.023(2) 0.009(2) 0.012(2) 0.011(3) C20 0.063(3) 0.027(3) 0.022(2) -0.001(2) 0.013(2) 0.009(2) C21 0.054(3) 0.026(3) 0.027(2) -0.005(2) 0.015(2) 0.004(2) C22 0.056(3) 0.022(3) 0.027(2) 0.000(2) 0.016(2) 0.003(2) C23 0.033(2) 0.026(3) 0.019(2) 0.0017(18) 0.0078(18) 0.003(2) C24 0.063(3) 0.028(3) 0.022(2) -0.006(2) 0.015(2) -0.007(3) C25 0.071(3) 0.024(3) 0.031(3) 0.003(2) 0.017(2) -0.005(3) C26 0.031(2) 0.033(3) 0.020(2) 0.000(2) 0.0073(18) -0.001(2) C27 0.038(2) 0.025(3) 0.027(2) -0.002(2) 0.013(2) -0.002(2) C28 0.035(2) 0.030(3) 0.026(2) 0.002(2) 0.0102(19) -0.005(2) C29 0.060(3) 0.036(3) 0.028(2) -0.005(2) 0.020(2) -0.001(3) C30 0.059(3) 0.030(3) 0.028(2) 0.004(2) 0.015(2) 0.007(3) C31 0.084(4) 0.054(4) 0.034(3) -0.005(3) 0.028(3) 0.020(3) C32 0.076(4) 0.037(3) 0.032(3) -0.005(2) 0.025(3) 0.001(3) C33 0.035(2) 0.033(3) 0.021(2) -0.005(2) 0.0089(18) -0.004(2) C34 0.061(3) 0.034(3) 0.027(2) -0.001(2) 0.012(2) 0.001(3) C35 0.066(3) 0.043(4) 0.029(3) 0.006(2) 0.012(3) -0.005(3) C36 0.033(2) 0.038(3) 0.020(2) -0.003(2) 0.0083(18) -0.005(2) C37 0.071(3) 0.033(3) 0.031(3) -0.005(2) 0.024(3) -0.013(3) C38 0.069(4) 0.053(4) 0.029(3) 0.006(3) 0.017(3) -0.012(3) C39 0.047(3) 0.052(4) 0.030(3) -0.013(3) 0.015(2) -0.007(3) C40 0.045(3) 0.041(3) 0.030(2) -0.011(2) 0.017(2) -0.007(2) C41 0.071(4) 0.033(3) 0.033(3) 0.009(2) 0.022(3) 0.005(3) C42 0.070(3) 0.034(3) 0.031(3) 0.005(2) 0.024(3) 0.007(3) C43 0.033(2) 0.034(3) 0.022(2) 0.003(2) 0.0103(19) -0.001(2) C44 0.066(3) 0.033(3) 0.029(2) 0.004(2) 0.019(2) 0.007(3) C45 0.081(4) 0.040(3) 0.033(3) -0.001(2) 0.024(3) 0.013(3) C46 0.033(2) 0.034(3) 0.020(2) 0.003(2) 0.0106(18) -0.001(2) C47 0.078(4) 0.033(3) 0.030(3) 0.000(2) 0.018(3) -0.014(3) C48 0.077(4) 0.044(4) 0.027(3) -0.008(2) 0.018(3) -0.014(3) C49 0.061(3) 0.049(4) 0.031(3) 0.010(3) 0.021(2) -0.004(3) C50 0.059(3) 0.039(3) 0.031(3) 0.000(2) 0.020(2) -0.002(3) N9 0.097(4) 0.095(4) 0.097(4) -0.0003(10) 0.0283(15) -0.0003(10) O10 0.135(5) 0.133(5) 0.132(5) -0.0006(10) 0.0391(17) 0.0016(10) _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 O6W H6WB 0.7200 . ? O6W H6WA 0.7200 . ? O4W H4WA 0.8654 . ? O4W H4WB 0.8576 . ? O5W H5WA 0.8003 . ? O5W H5WB 0.8501 . ? Ag4 N6 2.128(4) 4_565 ? Ag4 N5 2.128(4) . ? Ag1 N2 2.181(4) 4_566 ? Ag1 N1 2.184(3) . ? Ag1 O1 2.507(4) . ? Ag2 N3 2.182(3) . ? Ag2 N4 2.194(4) 4_566 ? Ag2 O3 2.542(3) . ? Ag3 O4 2.144(3) 3_657 ? Ag3 O4 2.144(3) . ? Ag5 N7 2.123(4) . ? Ag5 N8 2.129(4) 4_565 ? O1 C7 1.261(5) . ? O2 C7 1.255(5) . ? O3 C8 1.241(5) . ? O4 C8 1.274(5) . ? O5 C9 1.264(5) . ? O6 C9 1.240(5) . ? O7 C10 1.250(5) . ? O8 C10 1.241(5) . ? O9 N9 1.165(14) . ? N1 C25 1.344(6) . ? N1 C21 1.346(6) . ? N2 C28 1.340(6) . ? N2 C29 1.341(6) . ? N2 Ag1 2.181(4) 4_565 ? N3 C11 1.340(6) . ? N3 C12 1.341(6) . ? N4 C19 1.325(6) . ? N4 C18 1.339(6) . ? N4 Ag2 2.194(4) 4_565 ? N5 C45 1.322(6) . ? N5 C41 1.324(6) . ? N6 C48 1.319(7) . ? N6 C49 1.342(7) . ? N6 Ag4 2.128(4) 4_566 ? N7 C31 1.328(7) . ? N7 C35 1.333(7) . ? N8 C38 1.334(7) . ? N8 C39 1.349(7) . ? N8 Ag5 2.129(4) 4_566 ? O1W H1WA 0.8499 . ? O1W H1WB 0.8492 . ? O2W H2WA 0.8001 . ? O2W H2WB 0.7165 . ? O3W H3WA 0.7998 . ? O3W H3WB 0.8505 . ? O7W H7WB 0.8498 . ? O7W H7WA 0.8501 . ? O8W H8WA 0.8902 . ? O8W H8WB 0.7801 . ? O9W H9WB 0.6867 . ? O9W H9WB 0.6867 . ? O9W H9WA 0.7200 . ? O10W H10A 0.8500 . ? O10W H10B 0.7200 . ? C1 C2 1.386(6) . ? C1 C6 1.392(6) . ? C1 C7 1.522(6) . ? C2 C3 1.387(6) . ? C2 H2 0.9300 . ? C3 C4 1.376(6) . ? C3 H3 0.9300 . ? C4 C5 1.389(6) . ? C4 C10 1.531(6) . ? C5 C6 1.421(6) . ? C5 C9 1.523(6) . ? C6 C8 1.504(6) . ? C11 C15 1.364(6) . ? C11 H11 0.9300 . ? C12 C13 1.366(6) . ? C12 H12 0.9300 . ? C13 C14 1.385(6) . ? C13 H13 0.9300 . ? C14 C15 1.386(6) . ? C14 C16 1.481(6) . ? C15 H15 0.9300 . ? C16 C20 1.380(6) . ? C16 C17 1.389(6) . ? C17 C18 1.379(6) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.366(6) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.369(6) . ? C21 H21 0.9300 . ? C22 C23 1.387(6) . ? C22 H22 0.9300 . ? C23 C24 1.387(6) . ? C23 C26 1.481(6) . ? C24 C25 1.368(6) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.382(6) . ? C26 C30 1.402(6) . ? C27 C28 1.374(6) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 C30 1.355(6) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.362(7) . ? C31 H31 0.9300 . ? C32 C33 1.378(7) . ? C32 H32 0.9300 . ? C33 C34 1.383(7) . ? C33 C36 1.480(6) . ? C34 C35 1.373(7) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 C37 1.387(7) . ? C36 C40 1.406(6) . ? C37 C38 1.386(7) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C40 1.352(6) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 C42 1.367(7) . ? C41 H41 0.9300 . ? C42 C43 1.380(7) . ? C42 H42 0.9300 . ? C43 C44 1.387(7) . ? C43 C46 1.476(6) . ? C44 C45 1.371(7) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C47 1.392(7) . ? C46 C50 1.396(7) . ? C47 C48 1.365(7) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C50 1.363(6) . ? C49 H49 0.9300 . ? C50 H50 0.9300 . ? N9 O10 1.506(17) . ? N9 O10 1.530(17) 3_676 ? O10 N9 1.530(17) 3_676 ? 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 H6WB O6W H6WA 132.4 . . ? H4WA O4W H4WB 108.3 . . ? H5WA O5W H5WB 107.5 . . ? N6 Ag4 N5 177.75(16) 4_565 . ? N2 Ag1 N1 158.07(16) 4_566 . ? N2 Ag1 O1 98.70(13) 4_566 . ? N1 Ag1 O1 102.27(13) . . ? N3 Ag2 N4 157.15(16) . 4_566 ? N3 Ag2 O3 113.60(13) . . ? N4 Ag2 O3 83.91(13) 4_566 . ? O4 Ag3 O4 180.000(1) 3_657 . ? N7 Ag5 N8 176.34(18) . 4_565 ? C7 O1 Ag1 121.7(3) . . ? C8 O3 Ag2 137.3(3) . . ? C8 O4 Ag3 111.7(3) . . ? C25 N1 C21 115.8(4) . . ? C25 N1 Ag1 122.3(3) . . ? C21 N1 Ag1 121.9(3) . . ? C28 N2 C29 116.1(4) . . ? C28 N2 Ag1 119.5(3) . 4_565 ? C29 N2 Ag1 124.3(3) . 4_565 ? C11 N3 C12 116.4(4) . . ? C11 N3 Ag2 124.0(3) . . ? C12 N3 Ag2 119.3(3) . . ? C19 N4 C18 116.3(4) . . ? C19 N4 Ag2 118.8(3) . 4_565 ? C18 N4 Ag2 124.6(3) . 4_565 ? C45 N5 C41 116.7(4) . . ? C45 N5 Ag4 123.5(3) . . ? C41 N5 Ag4 119.7(3) . . ? C48 N6 C49 117.2(4) . . ? C48 N6 Ag4 122.2(4) . 4_566 ? C49 N6 Ag4 120.3(3) . 4_566 ? C31 N7 C35 116.9(4) . . ? C31 N7 Ag5 122.6(4) . . ? C35 N7 Ag5 120.3(4) . . ? C38 N8 C39 118.3(4) . . ? C38 N8 Ag5 122.7(4) . 4_566 ? C39 N8 Ag5 119.0(3) . 4_566 ? H1WA O1W H1WB 117.7 . . ? H2WA O2W H2WB 115.2 . . ? H3WA O3W H3WB 97.6 . . ? H7WB O7W H7WA 109.5 . . ? H8WA O8W H8WB 110.1 . . ? H9WB O9W H9WA 101.1 . . ? H9WB O9W H9WA 101.1 . . ? H10A O10W H10B 109.5 . . ? C2 C1 C6 119.1(4) . . ? C2 C1 C7 119.5(4) . . ? C6 C1 C7 121.2(4) . . ? C1 C2 C3 120.3(4) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C4 C3 C2 121.6(4) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 119.1(4) . . ? C3 C4 C10 120.3(4) . . ? C5 C4 C10 120.6(4) . . ? C4 C5 C6 119.8(4) . . ? C4 C5 C9 122.6(4) . . ? C6 C5 C9 117.4(4) . . ? C1 C6 C5 120.1(4) . . ? C1 C6 C8 123.8(4) . . ? C5 C6 C8 116.1(4) . . ? O2 C7 O1 124.7(4) . . ? O2 C7 C1 118.3(4) . . ? O1 C7 C1 116.9(4) . . ? O3 C8 O4 124.8(4) . . ? O3 C8 C6 118.1(4) . . ? O4 C8 C6 116.8(4) . . ? O6 C9 O5 126.2(4) . . ? O6 C9 C5 117.9(4) . . ? O5 C9 C5 115.8(4) . . ? O8 C10 O7 125.8(4) . . ? O8 C10 C4 117.6(4) . . ? O7 C10 C4 116.6(4) . . ? N3 C11 C15 123.1(4) . . ? N3 C11 H11 118.5 . . ? C15 C11 H11 118.5 . . ? N3 C12 C13 123.3(5) . . ? N3 C12 H12 118.4 . . ? C13 C12 H12 118.4 . . ? C12 C13 C14 120.6(5) . . ? C12 C13 H13 119.7 . . ? C14 C13 H13 119.7 . . ? C13 C14 C15 115.8(4) . . ? C13 C14 C16 122.2(4) . . ? C15 C14 C16 122.1(4) . . ? C11 C15 C14 120.9(5) . . ? C11 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C20 C16 C17 116.6(4) . . ? C20 C16 C14 122.0(4) . . ? C17 C16 C14 121.5(4) . . ? C18 C17 C16 119.7(5) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? N4 C18 C17 123.2(5) . . ? N4 C18 H18 118.4 . . ? C17 C18 H18 118.4 . . ? N4 C19 C20 124.3(5) . . ? N4 C19 H19 117.8 . . ? C20 C19 H19 117.8 . . ? C19 C20 C16 119.8(4) . . ? C19 C20 H20 120.1 . . ? C16 C20 H20 120.1 . . ? N1 C21 C22 123.5(4) . . ? N1 C21 H21 118.3 . . ? C22 C21 H21 118.3 . . ? C21 C22 C23 120.5(4) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C24 C23 C22 116.1(4) . . ? C24 C23 C26 121.8(4) . . ? C22 C23 C26 122.1(4) . . ? C25 C24 C23 120.2(4) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? N1 C25 C24 123.9(5) . . ? N1 C25 H25 118.1 . . ? C24 C25 H25 118.1 . . ? C27 C26 C30 116.4(4) . . ? C27 C26 C23 122.1(4) . . ? C30 C26 C23 121.5(4) . . ? C28 C27 C26 120.4(4) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? N2 C28 C27 123.2(4) . . ? N2 C28 H28 118.4 . . ? C27 C28 H28 118.4 . . ? N2 C29 C30 124.5(5) . . ? N2 C29 H29 117.8 . . ? C30 C29 H29 117.8 . . ? C29 C30 C26 119.5(5) . . ? C29 C30 H30 120.3 . . ? C26 C30 H30 120.3 . . ? N7 C31 C32 123.5(5) . . ? N7 C31 H31 118.3 . . ? C32 C31 H31 118.3 . . ? C31 C32 C33 120.1(5) . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C32 C33 C34 116.7(4) . . ? C32 C33 C36 121.4(4) . . ? C34 C33 C36 121.8(4) . . ? C35 C34 C33 119.8(5) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? N7 C35 C34 123.0(5) . . ? N7 C35 H35 118.5 . . ? C34 C35 H35 118.5 . . ? C37 C36 C40 116.7(4) . . ? C37 C36 C33 122.4(4) . . ? C40 C36 C33 120.9(4) . . ? C38 C37 C36 119.5(5) . . ? C38 C37 H37 120.2 . . ? C36 C37 H37 120.2 . . ? N8 C38 C37 122.5(5) . . ? N8 C38 H38 118.7 . . ? C37 C38 H38 118.7 . . ? N8 C39 C40 122.3(5) . . ? N8 C39 H39 118.9 . . ? C40 C39 H39 118.9 . . ? C39 C40 C36 120.6(5) . . ? C39 C40 H40 119.7 . . ? C36 C40 H40 119.7 . . ? N5 C41 C42 124.1(5) . . ? N5 C41 H41 118.0 . . ? C42 C41 H41 118.0 . . ? C41 C42 C43 119.1(5) . . ? C41 C42 H42 120.5 . . ? C43 C42 H42 120.5 . . ? C42 C43 C44 117.3(4) . . ? C42 C43 C46 120.9(4) . . ? C44 C43 C46 121.7(4) . . ? C45 C44 C43 119.0(5) . . ? C45 C44 H44 120.5 . . ? C43 C44 H44 120.5 . . ? N5 C45 C44 123.8(5) . . ? N5 C45 H45 118.1 . . ? C44 C45 H45 118.1 . . ? C47 C46 C50 116.5(4) . . ? C47 C46 C43 122.1(4) . . ? C50 C46 C43 121.4(4) . . ? C48 C47 C46 119.6(5) . . ? C48 C47 H47 120.2 . . ? C46 C47 H47 120.2 . . ? N6 C48 C47 123.9(5) . . ? N6 C48 H48 118.1 . . ? C47 C48 H48 118.1 . . ? N6 C49 C50 123.1(5) . . ? N6 C49 H49 118.4 . . ? C50 C49 H49 118.4 . . ? C49 C50 C46 119.7(5) . . ? C49 C50 H50 120.1 . . ? C46 C50 H50 120.1 . . ? O9 N9 O10 137.6(14) . . ? O9 N9 O10 140.3(14) . 3_676 ? O10 N9 O10 77.4(11) . 3_676 ? N9 O10 N9 102.6(11) . 3_676 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ag1 O1 C7 -157.7(3) 4_566 . . . ? N1 Ag1 O1 C7 28.8(3) . . . . ? N3 Ag2 O3 C8 50.4(5) . . . . ? N4 Ag2 O3 C8 -144.8(4) 4_566 . . . ? N2 Ag1 N1 C25 -166.0(4) 4_566 . . . ? O1 Ag1 N1 C25 -3.3(4) . . . . ? N2 Ag1 N1 C21 16.5(6) 4_566 . . . ? O1 Ag1 N1 C21 179.1(3) . . . . ? N4 Ag2 N3 C11 13.2(6) 4_566 . . . ? O3 Ag2 N3 C11 150.8(4) . . . . ? N4 Ag2 N3 C12 -173.1(4) 4_566 . . . ? O3 Ag2 N3 C12 -35.5(4) . . . . ? C6 C1 C2 C3 -3.0(7) . . . . ? C7 C1 C2 C3 171.8(4) . . . . ? C1 C2 C3 C4 2.2(7) . . . . ? C2 C3 C4 C5 0.1(7) . . . . ? C2 C3 C4 C10 -177.6(4) . . . . ? C3 C4 C5 C6 -1.5(6) . . . . ? C10 C4 C5 C6 176.2(4) . . . . ? C3 C4 C5 C9 -175.3(4) . . . . ? C10 C4 C5 C9 2.4(7) . . . . ? C2 C1 C6 C5 1.7(6) . . . . ? C7 C1 C6 C5 -173.1(4) . . . . ? C2 C1 C6 C8 179.1(4) . . . . ? C7 C1 C6 C8 4.3(7) . . . . ? C4 C5 C6 C1 0.6(6) . . . . ? C9 C5 C6 C1 174.7(4) . . . . ? C4 C5 C6 C8 -177.0(4) . . . . ? C9 C5 C6 C8 -2.9(6) . . . . ? Ag1 O1 C7 O2 -107.3(4) . . . . ? Ag1 O1 C7 C1 71.0(4) . . . . ? C2 C1 C7 O2 25.0(6) . . . . ? C6 C1 C7 O2 -160.2(4) . . . . ? C2 C1 C7 O1 -153.4(4) . . . . ? C6 C1 C7 O1 21.4(6) . . . . ? Ag2 O3 C8 O4 155.7(3) . . . . ? Ag2 O3 C8 C6 -18.8(6) . . . . ? Ag3 O4 C8 O3 -15.7(5) . . . . ? Ag3 O4 C8 C6 158.9(3) . . . . ? C1 C6 C8 O3 -106.3(5) . . . . ? C5 C6 C8 O3 71.2(5) . . . . ? C1 C6 C8 O4 78.8(5) . . . . ? C5 C6 C8 O4 -103.7(5) . . . . ? C4 C5 C9 O6 -115.0(5) . . . . ? C6 C5 C9 O6 71.1(5) . . . . ? C4 C5 C9 O5 68.0(6) . . . . ? C6 C5 C9 O5 -106.0(4) . . . . ? C3 C4 C10 O8 -132.3(5) . . . . ? C5 C4 C10 O8 50.1(6) . . . . ? C3 C4 C10 O7 43.9(6) . . . . ? C5 C4 C10 O7 -133.8(5) . . . . ? C12 N3 C11 C15 -1.4(8) . . . . ? Ag2 N3 C11 C15 172.5(4) . . . . ? C11 N3 C12 C13 1.6(8) . . . . ? Ag2 N3 C12 C13 -172.6(4) . . . . ? N3 C12 C13 C14 -0.8(8) . . . . ? C12 C13 C14 C15 -0.3(7) . . . . ? C12 C13 C14 C16 -179.3(4) . . . . ? N3 C11 C15 C14 0.4(8) . . . . ? C13 C14 C15 C11 0.4(7) . . . . ? C16 C14 C15 C11 179.5(4) . . . . ? C13 C14 C16 C20 160.8(5) . . . . ? C15 C14 C16 C20 -18.2(7) . . . . ? C13 C14 C16 C17 -20.8(7) . . . . ? C15 C14 C16 C17 160.2(5) . . . . ? C20 C16 C17 C18 -2.7(7) . . . . ? C14 C16 C17 C18 178.9(4) . . . . ? C19 N4 C18 C17 -0.4(8) . . . . ? Ag2 N4 C18 C17 -174.8(4) 4_565 . . . ? C16 C17 C18 N4 2.3(8) . . . . ? C18 N4 C19 C20 -1.1(7) . . . . ? Ag2 N4 C19 C20 173.6(4) 4_565 . . . ? N4 C19 C20 C16 0.7(8) . . . . ? C17 C16 C20 C19 1.3(7) . . . . ? C14 C16 C20 C19 179.7(4) . . . . ? C25 N1 C21 C22 -0.1(7) . . . . ? Ag1 N1 C21 C22 177.6(4) . . . . ? N1 C21 C22 C23 -0.5(7) . . . . ? C21 C22 C23 C24 0.6(7) . . . . ? C21 C22 C23 C26 179.6(4) . . . . ? C22 C23 C24 C25 -0.2(7) . . . . ? C26 C23 C24 C25 -179.2(4) . . . . ? C21 N1 C25 C24 0.5(7) . . . . ? Ag1 N1 C25 C24 -177.1(4) . . . . ? C23 C24 C25 N1 -0.4(8) . . . . ? C24 C23 C26 C27 152.3(5) . . . . ? C22 C23 C26 C27 -26.7(7) . . . . ? C24 C23 C26 C30 -27.1(7) . . . . ? C22 C23 C26 C30 154.0(5) . . . . ? C30 C26 C27 C28 1.0(6) . . . . ? C23 C26 C27 C28 -178.4(4) . . . . ? C29 N2 C28 C27 -0.3(6) . . . . ? Ag1 N2 C28 C27 -177.9(3) 4_565 . . . ? C26 C27 C28 N2 -0.2(7) . . . . ? C28 N2 C29 C30 -0.1(7) . . . . ? Ag1 N2 C29 C30 177.4(4) 4_565 . . . ? N2 C29 C30 C26 1.0(8) . . . . ? C27 C26 C30 C29 -1.4(7) . . . . ? C23 C26 C30 C29 178.0(4) . . . . ? C35 N7 C31 C32 -1.2(9) . . . . ? Ag5 N7 C31 C32 -176.6(4) . . . . ? N7 C31 C32 C33 2.5(9) . . . . ? C31 C32 C33 C34 -1.9(8) . . . . ? C31 C32 C33 C36 -179.2(5) . . . . ? C32 C33 C34 C35 0.4(7) . . . . ? C36 C33 C34 C35 177.6(4) . . . . ? C31 N7 C35 C34 -0.5(8) . . . . ? Ag5 N7 C35 C34 175.0(4) . . . . ? C33 C34 C35 N7 0.8(8) . . . . ? C32 C33 C36 C37 -18.8(7) . . . . ? C34 C33 C36 C37 164.1(5) . . . . ? C32 C33 C36 C40 159.5(5) . . . . ? C34 C33 C36 C40 -17.6(7) . . . . ? C40 C36 C37 C38 -1.7(7) . . . . ? C33 C36 C37 C38 176.7(5) . . . . ? C39 N8 C38 C37 0.3(8) . . . . ? Ag5 N8 C38 C37 -178.1(4) 4_566 . . . ? C36 C37 C38 N8 0.7(8) . . . . ? C38 N8 C39 C40 -0.3(7) . . . . ? Ag5 N8 C39 C40 178.2(4) 4_566 . . . ? N8 C39 C40 C36 -0.8(7) . . . . ? C37 C36 C40 C39 1.8(7) . . . . ? C33 C36 C40 C39 -176.7(4) . . . . ? C45 N5 C41 C42 -0.6(8) . . . . ? Ag4 N5 C41 C42 178.1(4) . . . . ? N5 C41 C42 C43 -0.5(8) . . . . ? C41 C42 C43 C44 1.6(7) . . . . ? C41 C42 C43 C46 -176.1(5) . . . . ? C42 C43 C44 C45 -1.7(7) . . . . ? C46 C43 C44 C45 176.1(5) . . . . ? C41 N5 C45 C44 0.6(8) . . . . ? Ag4 N5 C45 C44 -178.1(4) . . . . ? C43 C44 C45 N5 0.6(9) . . . . ? C42 C43 C46 C47 -23.2(7) . . . . ? C44 C43 C46 C47 159.2(5) . . . . ? C42 C43 C46 C50 154.4(5) . . . . ? C44 C43 C46 C50 -23.3(7) . . . . ? C50 C46 C47 C48 0.7(8) . . . . ? C43 C46 C47 C48 178.4(5) . . . . ? C49 N6 C48 C47 0.0(8) . . . . ? Ag4 N6 C48 C47 173.8(4) 4_566 . . . ? C46 C47 C48 N6 -0.5(9) . . . . ? C48 N6 C49 C50 0.2(8) . . . . ? Ag4 N6 C49 C50 -173.7(4) 4_566 . . . ? N6 C49 C50 C46 0.1(8) . . . . ? C47 C46 C50 C49 -0.6(7) . . . . ? C43 C46 C50 C49 -178.3(4) . . . . ? O9 N9 O10 N9 158(2) . . . 3_676 ? O10 N9 O10 N9 0.0 3_676 . . 3_676 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10W H10B O6 0.72 1.99 2.710(5) 174.1 1_564 O10W H10A O2W 0.85 2.14 2.716(5) 124.7 1_565 O9W H9WA O6W 0.72 2.14 2.779(6) 147.9 2_746 O9W H9WB O6W 0.69 2.31 2.908(6) 146.8 4_566 O8W H8WA O7W 0.89 2.12 2.987(7) 162.9 . O8W H8WB O7 0.78 2.17 2.791(5) 137.4 1_455 O7W H7WA O3W 0.85 2.14 2.936(8) 154.8 1_455 O7W H7WB O2 0.85 2.03 2.875(5) 179.2 . O6W H6WB O10W 0.72 2.13 2.793(5) 154.2 4_576 O6W H6WA O8 0.72 2.05 2.768(5) 179.0 2_756 O5W H5WB O3W 0.85 2.11 2.858(10) 146.6 3_756 O5W H5WA O4W 0.80 2.02 2.664(9) 137.3 4_565 O4W H4WB O2 0.86 1.96 2.742(6) 151.2 2_656 O4W H4WA O9 0.87 1.95 2.812(9) 178.9 4_576 O3W H3WB O1W 0.85 2.23 2.827(9) 127.3 . O3W H3WA O5W 0.80 2.30 2.925(9) 135.4 . O2W H2WA O1 0.80 2.25 2.800(5) 126.9 3_656 O2W H2WB O8W 0.72 2.25 2.881(5) 146.8 3_656 O1W H1WB O9 0.85 2.25 2.770(8) 120.0 1_545 O1W H1WA O7 0.85 2.12 2.760(6) 131.8 . _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.386 _refine_diff_density_min -0.481 _refine_diff_density_rms 0.096 # Attachment '3.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 817567' #TrackingRef '3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C180 H190 Ag16 N28 O67' _chemical_formula_weight 5543.52 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/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 24.8903(7) _cell_length_b 17.4034(4) _cell_length_c 22.5431(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.825(2) _cell_angle_gamma 90.00 _cell_volume 9730.5(4) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _cell_measurement_reflns_used 15616 _cell_measurement_theta_min 2.9276 _cell_measurement_theta_max 29.2754 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.892 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5508 _exptl_absorpt_coefficient_mu 1.666 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7316 _exptl_absorpt_correction_T_max 0.7764 _exptl_absorpt_process_details SADABS(2009) _exptl_special_details ; ? ; _diffrn_ambient_temperature 296 _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46277 _diffrn_reflns_av_R_equivalents 0.0328 _diffrn_reflns_av_sigmaI/netI 0.0418 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17118 _reflns_number_gt 12212 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; O2W was found to be disordered over two sites with an occupancy factor of 0.57/0.43 for O2W / O2W'. Thus, ISOR and EADP restraints were applied in the refinement of anisotropic parameter of the atoms 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^)+(0.0466P)^2^+1.8243P] 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 17118 _refine_ls_number_parameters 1320 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.1052 _refine_ls_wR_factor_gt 0.0964 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.299058(19) 0.30707(2) 0.442413(15) 0.04537(12) Uani 1 1 d . . . Ag7 Ag 0.127346(18) 0.69350(2) 0.723052(15) 0.04280(12) Uani 1 1 d . . . Ag2 Ag 0.14784(2) 0.31223(2) 0.385658(15) 0.04747(13) Uani 1 1 d . . . Ag4 Ag 0.219303(16) 0.50436(2) 0.578988(14) 0.03921(11) Uani 1 1 d . . . Ag6 Ag 0.273949(19) 0.68469(2) 0.763802(15) 0.04498(12) Uani 1 1 d . . . Ag3 Ag 0.014766(19) 0.25659(2) 0.318249(15) 0.04874(13) Uani 1 1 d . . . Ag8 Ag 0.43894(2) 0.24906(3) 0.480330(16) 0.05711(14) Uani 1 1 d . . . Ag5 Ag 0.41347(2) 0.75681(3) 0.339643(17) 0.06968(17) Uani 1 1 d . . . N1 N 0.30493(17) 0.2813(2) 0.53784(15) 0.0349(10) Uani 1 1 d . . . N2 N 0.29456(16) 0.2186(2) 0.84796(15) 0.0329(9) Uani 1 1 d . . . N3 N 0.15117(16) 0.2891(2) 0.48115(15) 0.0313(9) Uani 1 1 d . . . N4 N 0.14847(16) 0.2130(2) 0.79082(15) 0.0321(9) Uani 1 1 d . . . N5 N 0.12315(16) 0.7161(2) 0.62770(15) 0.0314(9) Uani 1 1 d . . . N6 N 0.13511(16) 0.7793(2) 0.31758(15) 0.0316(9) Uani 1 1 d . . . N7 N 0.28015(16) 0.7149(2) 0.66943(15) 0.0315(9) Uani 1 1 d . . . N8 N 0.27806(16) 0.7889(2) 0.35974(15) 0.0322(9) Uani 1 1 d . . . N9 N 0.01756(17) 0.2515(2) 0.41264(15) 0.0362(10) Uani 1 1 d . . . N10 N 0.00940(16) 0.2466(2) 0.72369(16) 0.0345(10) Uani 1 1 d . . . N11 N 0.44317(17) 0.2443(2) 0.57476(15) 0.0371(10) Uani 1 1 d . . . N12 N 0.43738(17) 0.2520(2) 0.88603(15) 0.0356(10) Uani 1 1 d . . . N13 N 0.41832(17) 0.7572(3) 0.43388(16) 0.0421(11) Uani 1 1 d . . . N14 N 0.41282(17) 0.7457(2) 0.74583(16) 0.0406(11) Uani 1 1 d . . . O1 O 0.39122(14) 0.50607(19) 0.27189(14) 0.0438(9) Uani 1 1 d . . . O2 O 0.40644(14) 0.5766(2) 0.35336(15) 0.0498(10) Uani 1 1 d . . . O3 O 0.34459(13) 0.53853(17) 0.48079(12) 0.0359(8) Uani 1 1 d . . . O4 O 0.36731(14) 0.43250(18) 0.43355(14) 0.0408(8) Uani 1 1 d . . . O5 O 0.21400(13) 0.53426(16) 0.48659(12) 0.0314(7) Uani 1 1 d . . . O6 O 0.24222(13) 0.41510(17) 0.47142(12) 0.0339(8) Uani 1 1 d . . . O7 O 0.13880(13) 0.45182(17) 0.39234(13) 0.0347(8) Uani 1 1 d . . . O8 O 0.11465(14) 0.52408(19) 0.31277(14) 0.0428(9) Uani 1 1 d . . . O9 O 0.05942(14) 0.49009(19) 0.89322(14) 0.0440(9) Uani 1 1 d . . . O10 O 0.04125(14) 0.4211(2) 0.81045(14) 0.0470(9) Uani 1 1 d . . . O11 O 0.10089(14) 0.46572(18) 0.68130(13) 0.0396(8) Uani 1 1 d . . . O12 O 0.07630(13) 0.56640(17) 0.73357(13) 0.0353(8) Uani 1 1 d . . . O13 O 0.22718(13) 0.47383(17) 0.67063(12) 0.0345(8) Uani 1 1 d . . . O14 O 0.20299(12) 0.59237(16) 0.69392(12) 0.0308(7) Uani 1 1 d . . . O15 O 0.30862(13) 0.54751(18) 0.76587(13) 0.0381(8) Uani 1 1 d . . . O16 O 0.33354(13) 0.47408(18) 0.84380(13) 0.0392(8) Uani 1 1 d . . . O1W O 0.11115(16) 0.5031(2) 0.00459(16) 0.0722(13) Uani 1 1 d . . . H1WA H 0.0914 0.4896 0.0317 0.108 Uiso 1 1 d R . . H1WB H 0.0929 0.5055 -0.0290 0.108 Uiso 1 1 d R . . O2W' O 0.1959(4) 0.5140(4) 0.1237(4) 0.0526(14) Uani 0.430(5) 1 d PU A 1 H2WD H 0.1736 0.5131 0.0931 0.063 Uiso 0.430(5) 1 d PR A 1 H2WC H 0.2296 0.5187 0.1124 0.079 Uiso 0.430(5) 1 d PR A 1 O2W O 0.2058(3) 0.5023(3) 0.0634(3) 0.0526(14) Uani 0.570(5) 1 d PU A 2 H2WA H 0.2397 0.5025 0.0609 0.079 Uiso 0.570(5) 1 d PR A 2 H2WB H 0.1921 0.5224 0.0468 0.079 Uiso 0.570(5) 1 d PR A 2 O3W O 0.3093(2) 0.4993(3) 0.0456(2) 0.118(2) Uani 1 1 d . . . H3WA H 0.3264 0.4621 0.0317 0.177 Uiso 1 1 d R . . H3WC H 0.3230 0.5416 0.0555 0.177 Uiso 1 1 d R . . O4W O 0.3758(2) 0.4888(3) 0.14983(19) 0.1073(19) Uani 1 1 d . . . H4WA H 0.3808 0.4942 0.1874 0.129 Uiso 1 1 d R . . H4WB H 0.3441 0.4720 0.1407 0.161 Uiso 1 1 d R . . O5W O 0.02462(14) 0.41206(19) 0.32261(15) 0.0500(10) Uani 1 1 d . . . H5WB H 0.0503 0.4438 0.3200 0.060 Uiso 1 1 d R . . H5WA H -0.0019 0.4248 0.2984 0.075 Uiso 1 1 d R . . O6W O 0.05831(15) 0.5217(2) 0.45270(15) 0.0559(10) Uani 1 1 d . . . H6WB H 0.0828 0.5004 0.4342 0.067 Uiso 1 1 d R . . H6WA H 0.0618 0.5081 0.4890 0.084 Uiso 1 1 d R . . O7W O 0.05196(17) 0.4965(2) 0.57151(15) 0.0599(11) Uani 1 1 d . . . H7A H 0.0674 0.4869 0.6057 0.072 Uiso 1 1 d R . . H7WB H 0.0185 0.5038 0.5744 0.090 Uiso 1 1 d R . . O8W O 0.38856(16) 0.5001(2) 0.58927(14) 0.0618(11) Uani 1 1 d . . . H8WA H 0.3744 0.5122 0.5550 0.074 Uiso 1 1 d R . . H8WB H 0.4214 0.4882 0.5870 0.093 Uiso 1 1 d R . . O9W O 0.39270(16) 0.4836(2) 0.70907(15) 0.0598(11) Uani 1 1 d . . . H9WA H 0.3672 0.5034 0.7268 0.072 Uiso 1 1 d R . . H9WB H 0.3860 0.4886 0.6717 0.090 Uiso 1 1 d R . . O10W O 0.3587(3) 0.4242(3) 0.9590(2) 0.126(2) Uani 1 1 d . . . H10B H 0.3508 0.4401 0.9237 0.151 Uiso 1 1 d R . . H10A H 0.3912 0.4087 0.9625 0.189 Uiso 1 1 d R . . O11W O 0.4620(5) 0.4518(6) 0.9788(5) 0.130(4) Uani 0.50 1 d P . . H11B H 0.4799 0.4616 0.9565 0.156 Uiso 0.50 1 d PR . . H11A H 0.4793 0.4447 1.0099 0.195 Uiso 0.50 1 d PR . . O12W O 0.5261(3) 0.4859(3) 0.9017(3) 0.144(3) Uani 1 1 d . . . H12B H 0.5111 0.5187 0.8816 0.173 Uiso 1 1 d R . . H12A H 0.5590 0.4869 0.8876 0.216 Uiso 1 1 d R . . O13W O 0.50163(17) 0.5054(2) 0.75471(18) 0.0733(13) Uani 1 1 d . . . H13A H 0.5276 0.4743 0.7626 0.110 Uiso 1 1 d R . . H13B H 0.4787 0.4740 0.7385 0.110 Uiso 1 1 d R . . O14W O 0.50016(16) 0.5184(2) 0.40788(17) 0.0721(13) Uani 1 1 d . . . H14A H 0.4712 0.5367 0.3908 0.087 Uiso 1 1 d R . . H14B H 0.4933 0.4814 0.4270 0.108 Uiso 1 1 d R . . O15W O 0.43222(19) 0.5533(3) 0.8457(2) 0.0984(17) Uani 1 1 d . . . H15B H 0.4023 0.5296 0.8455 0.118 Uiso 1 1 d R . . H15A H 0.4401 0.5323 0.8135 0.148 Uiso 1 1 d R . . O16W O 0.46498(14) 0.40316(19) 0.48260(14) 0.0509(10) Uani 1 1 d . . . H16A H 0.4354 0.4119 0.4676 0.061 Uiso 1 1 d R . . H16B H 0.4656 0.4275 0.5169 0.076 Uiso 1 1 d R . . O17W O 0.92953(16) 0.4183(2) 0.79771(15) 0.0646(11) Uani 1 1 d . . . H17B H 0.8985 0.4223 0.7792 0.077 Uiso 1 1 d R . . H17A H 0.9508 0.4504 0.7836 0.097 Uiso 1 1 d R . . O18W O 0.95088(17) 0.5048(2) 0.90328(18) 0.0748(13) Uani 1 1 d . . . H18A H 0.9843 0.4869 0.9124 0.112 Uiso 1 1 d R . . H18B H 0.9372 0.4845 0.8746 0.112 Uiso 1 1 d R . . C1 C 0.31797(18) 0.5311(2) 0.32886(17) 0.0229(10) Uani 1 1 d . . . C2 C 0.30109(18) 0.5130(2) 0.38509(16) 0.0213(10) Uani 1 1 d . . . C3 C 0.24628(17) 0.5046(2) 0.39275(17) 0.0203(9) Uani 1 1 d . . . C4 C 0.20761(18) 0.5148(2) 0.34506(17) 0.0228(10) Uani 1 1 d . . . C5 C 0.2246(2) 0.5358(2) 0.29082(18) 0.0313(11) Uani 1 1 d . . . H5 H 0.1990 0.5452 0.2592 0.038 Uiso 1 1 calc R . . C6 C 0.27847(19) 0.5433(2) 0.28184(18) 0.0295(11) Uani 1 1 d . . . H6 H 0.2886 0.5565 0.2444 0.035 Uiso 1 1 calc R . . C7 C 0.3767(2) 0.5381(3) 0.31780(19) 0.0333(11) Uani 1 1 d . . . C8 C 0.34189(18) 0.4936(2) 0.43698(17) 0.0256(10) Uani 1 1 d . . . C9 C 0.23197(17) 0.4817(2) 0.45466(18) 0.0239(10) Uani 1 1 d . . . C10 C 0.14897(19) 0.4963(2) 0.35068(18) 0.0273(10) Uani 1 1 d . . . C11 C 0.13039(18) 0.4659(2) 0.83285(17) 0.0247(10) Uani 1 1 d . . . C12 C 0.14515(18) 0.4870(2) 0.77662(17) 0.0222(10) Uani 1 1 d . . . C13 C 0.19981(18) 0.4962(2) 0.76734(17) 0.0224(10) Uani 1 1 d . . . C14 C 0.24009(18) 0.4844(2) 0.81400(17) 0.0235(10) Uani 1 1 d . . . C15 C 0.2241(2) 0.4601(2) 0.86916(18) 0.0316(11) Uani 1 1 d . . . H15 H 0.2502 0.4491 0.9000 0.038 Uiso 1 1 calc R . . C16 C 0.1701(2) 0.4524(2) 0.87853(18) 0.0294(11) Uani 1 1 d . . . H16 H 0.1604 0.4379 0.9159 0.035 Uiso 1 1 calc R . . C17 C 0.0720(2) 0.4582(2) 0.84600(19) 0.0308(11) Uani 1 1 d . . . C18 C 0.10330(18) 0.5073(2) 0.72614(18) 0.0249(10) Uani 1 1 d . . . C19 C 0.21195(18) 0.5243(2) 0.70610(17) 0.0230(10) Uani 1 1 d . . . C20 C 0.29796(19) 0.5028(2) 0.80704(18) 0.0287(11) Uani 1 1 d . . . C21 C 0.3100(2) 0.2099(3) 0.5615(2) 0.0424(13) Uani 1 1 d . . . H21 H 0.3145 0.1687 0.5361 0.051 Uiso 1 1 calc R . . C22 C 0.3087(2) 0.1954(3) 0.6212(2) 0.0427(14) Uani 1 1 d . . . H22 H 0.3131 0.1455 0.6355 0.051 Uiso 1 1 calc R . . C23 C 0.30079(19) 0.2553(2) 0.66054(18) 0.0262(10) Uani 1 1 d . . . C24 C 0.2966(2) 0.3279(3) 0.63630(19) 0.0374(13) Uani 1 1 d . . . H24 H 0.2921 0.3701 0.6607 0.045 Uiso 1 1 calc R . . C25 C 0.2989(2) 0.3381(3) 0.57597(19) 0.0404(13) Uani 1 1 d . . . H25 H 0.2962 0.3879 0.5611 0.048 Uiso 1 1 calc R . . C26 C 0.29878(18) 0.2427(2) 0.72490(19) 0.0267(10) Uani 1 1 d . . . C27 C 0.2845(2) 0.1727(3) 0.74761(19) 0.0360(12) Uani 1 1 d . . . H27 H 0.2763 0.1317 0.7220 0.043 Uiso 1 1 calc R . . C28 C 0.2822(2) 0.1632(3) 0.80787(19) 0.0357(12) Uani 1 1 d . . . H28 H 0.2715 0.1157 0.8216 0.043 Uiso 1 1 calc R . . C29 C 0.3081(2) 0.2869(2) 0.82566(19) 0.0329(12) Uani 1 1 d . . . H29 H 0.3161 0.3271 0.8521 0.039 Uiso 1 1 calc R . . C30 C 0.3108(2) 0.3006(2) 0.76625(18) 0.0317(11) Uani 1 1 d . . . H30 H 0.3207 0.3490 0.7535 0.038 Uiso 1 1 calc R . . C31 C 0.1603(2) 0.2187(3) 0.5041(2) 0.0434(14) Uani 1 1 d . . . H31 H 0.1655 0.1786 0.4779 0.052 Uiso 1 1 calc R . . C32 C 0.1624(2) 0.2023(3) 0.5633(2) 0.0404(13) Uani 1 1 d . . . H32 H 0.1697 0.1525 0.5766 0.048 Uiso 1 1 calc R . . C33 C 0.15339(19) 0.2606(2) 0.60417(17) 0.0264(10) Uani 1 1 d . . . C34 C 0.14456(18) 0.3329(2) 0.58079(18) 0.0275(10) Uani 1 1 d . . . H34 H 0.1392 0.3740 0.6059 0.033 Uiso 1 1 calc R . . C35 C 0.14368(19) 0.3446(2) 0.52001(18) 0.0307(11) Uani 1 1 d . . . H35 H 0.1375 0.3942 0.5056 0.037 Uiso 1 1 calc R . . C36 C 0.15190(19) 0.2445(2) 0.66852(18) 0.0266(10) Uani 1 1 d . . . C37 C 0.1349(2) 0.1731(2) 0.68916(19) 0.0312(11) Uani 1 1 d . . . H37 H 0.1243 0.1344 0.6622 0.037 Uiso 1 1 calc R . . C38 C 0.1339(2) 0.1606(3) 0.74899(19) 0.0349(12) Uani 1 1 d . . . H38 H 0.1224 0.1128 0.7614 0.042 Uiso 1 1 calc R . . C39 C 0.1646(2) 0.2815(3) 0.77036(18) 0.0322(11) Uani 1 1 d . . . H39 H 0.1751 0.3192 0.7982 0.039 Uiso 1 1 calc R . . C40 C 0.1666(2) 0.2991(2) 0.71154(18) 0.0314(11) Uani 1 1 d . . . H40 H 0.1778 0.3476 0.7004 0.038 Uiso 1 1 calc R . . C41 C 0.1323(2) 0.6593(3) 0.59018(18) 0.0320(11) Uani 1 1 d . . . H41 H 0.1367 0.6100 0.6057 0.038 Uiso 1 1 calc R . . C42 C 0.1357(2) 0.6689(2) 0.53036(18) 0.0307(11) Uani 1 1 d . . . H42 H 0.1425 0.6269 0.5066 0.037 Uiso 1 1 calc R . . C43 C 0.12895(17) 0.7413(2) 0.50535(18) 0.0245(10) Uani 1 1 d . . . C44 C 0.1183(2) 0.8008(2) 0.54397(19) 0.0331(11) Uani 1 1 d . . . H44 H 0.1128 0.8504 0.5294 0.040 Uiso 1 1 calc R . . C45 C 0.1159(2) 0.7864(3) 0.60334(19) 0.0349(12) Uani 1 1 d . . . H45 H 0.1089 0.8272 0.6282 0.042 Uiso 1 1 calc R . . C46 C 0.13126(18) 0.7545(2) 0.44079(18) 0.0266(10) Uani 1 1 d . . . C47 C 0.12056(19) 0.6961(2) 0.39901(18) 0.0293(11) Uani 1 1 d . . . H47 H 0.1121 0.6470 0.4117 0.035 Uiso 1 1 calc R . . C48 C 0.1225(2) 0.7105(3) 0.33989(19) 0.0326(11) Uani 1 1 d . . . H48 H 0.1146 0.6704 0.3133 0.039 Uiso 1 1 calc R . . C49 C 0.1461(2) 0.8351(3) 0.35774(19) 0.0377(13) Uani 1 1 d . . . H49 H 0.1553 0.8833 0.3440 0.045 Uiso 1 1 calc R . . C50 C 0.1445(2) 0.8253(2) 0.41750(19) 0.0328(11) Uani 1 1 d . . . H50 H 0.1525 0.8664 0.4430 0.039 Uiso 1 1 calc R . . C51 C 0.29217(18) 0.6603(2) 0.63157(18) 0.0277(10) Uani 1 1 d . . . H51 H 0.3017 0.6120 0.6468 0.033 Uiso 1 1 calc R . . C52 C 0.29126(18) 0.6713(2) 0.57082(18) 0.0261(10) Uani 1 1 d . . . H52 H 0.2997 0.6310 0.5461 0.031 Uiso 1 1 calc R . . C53 C 0.27759(18) 0.7434(2) 0.54665(18) 0.0253(10) Uani 1 1 d . . . C54 C 0.2650(2) 0.7996(3) 0.58681(19) 0.0389(13) Uani 1 1 d . . . H54 H 0.2554 0.8486 0.5732 0.047 Uiso 1 1 calc R . . C55 C 0.2666(2) 0.7835(3) 0.64656(19) 0.0393(13) Uani 1 1 d . . . H55 H 0.2578 0.8224 0.6723 0.047 Uiso 1 1 calc R . . C56 C 0.27760(19) 0.7585(2) 0.48181(17) 0.0258(10) Uani 1 1 d . . . C57 C 0.26569(19) 0.7021(2) 0.43947(18) 0.0300(11) Uani 1 1 d . . . H57 H 0.2576 0.6525 0.4512 0.036 Uiso 1 1 calc R . . C58 C 0.2659(2) 0.7195(3) 0.38022(18) 0.0333(12) Uani 1 1 d . . . H58 H 0.2570 0.6808 0.3526 0.040 Uiso 1 1 calc R . . C59 C 0.2906(2) 0.8427(3) 0.40091(19) 0.0394(13) Uani 1 1 d . . . H59 H 0.2998 0.8913 0.3881 0.047 Uiso 1 1 calc R . . C60 C 0.2906(2) 0.8303(2) 0.46067(18) 0.0345(12) Uani 1 1 d . . . H60 H 0.2994 0.8701 0.4873 0.041 Uiso 1 1 calc R . . C61 C 0.0245(2) 0.1862(3) 0.4431(2) 0.0398(13) Uani 1 1 d . . . H61 H 0.0306 0.1412 0.4226 0.048 Uiso 1 1 calc R . . C62 C 0.0228(2) 0.1833(3) 0.50371(19) 0.0366(12) Uani 1 1 d . . . H62 H 0.0285 0.1369 0.5237 0.044 Uiso 1 1 calc R . . C63 C 0.01275(18) 0.2493(2) 0.53538(18) 0.0256(10) Uani 1 1 d . . . C64 C 0.00502(19) 0.3169(2) 0.50297(18) 0.0302(11) Uani 1 1 d . . . H64 H -0.0020 0.3627 0.5222 0.036 Uiso 1 1 calc R . . C65 C 0.0078(2) 0.3157(3) 0.44257(19) 0.0352(12) Uani 1 1 d . . . H65 H 0.0027 0.3614 0.4215 0.042 Uiso 1 1 calc R . . C66 C 0.01040(18) 0.2486(2) 0.60025(18) 0.0240(10) Uani 1 1 d . . . C67 C -0.00342(19) 0.1825(2) 0.63059(18) 0.0283(11) Uani 1 1 d . . . H67 H -0.0126 0.1377 0.6096 0.034 Uiso 1 1 calc R . . C68 C -0.0035(2) 0.1839(3) 0.69081(19) 0.0357(12) Uani 1 1 d . . . H68 H -0.0129 0.1393 0.7102 0.043 Uiso 1 1 calc R . . C69 C 0.02197(19) 0.3107(3) 0.69565(18) 0.0312(11) Uani 1 1 d . . . H69 H 0.0304 0.3547 0.7180 0.037 Uiso 1 1 calc R . . C70 C 0.02290(19) 0.3141(2) 0.63471(18) 0.0291(11) Uani 1 1 d . . . H70 H 0.0318 0.3598 0.6165 0.035 Uiso 1 1 calc R . . C71 C 0.4544(2) 0.1818(3) 0.6070(2) 0.0472(15) Uani 1 1 d . . . H71 H 0.4612 0.1364 0.5872 0.057 Uiso 1 1 calc R . . C72 C 0.4564(2) 0.1806(3) 0.6680(2) 0.0393(13) Uani 1 1 d . . . H72 H 0.4646 0.1353 0.6888 0.047 Uiso 1 1 calc R . . C73 C 0.44616(19) 0.2477(2) 0.69871(18) 0.0279(10) Uani 1 1 d . . . C74 C 0.4358(2) 0.3121(3) 0.6646(2) 0.0423(14) Uani 1 1 d . . . H74 H 0.4295 0.3588 0.6830 0.051 Uiso 1 1 calc R . . C75 C 0.4345(2) 0.3083(3) 0.6041(2) 0.0433(14) Uani 1 1 d . . . H75 H 0.4273 0.3531 0.5824 0.052 Uiso 1 1 calc R . . C76 C 0.44417(18) 0.2484(2) 0.76328(18) 0.0274(10) Uani 1 1 d . . . C77 C 0.4301(2) 0.1836(2) 0.79474(19) 0.0338(12) Uani 1 1 d . . . H77 H 0.4225 0.1377 0.7746 0.041 Uiso 1 1 calc R . . C78 C 0.4276(2) 0.1871(3) 0.85476(19) 0.0370(12) Uani 1 1 d . . . H78 H 0.4188 0.1428 0.8749 0.044 Uiso 1 1 calc R . . C79 C 0.4511(2) 0.3146(3) 0.8562(2) 0.0470(14) Uani 1 1 d . . . H79 H 0.4588 0.3595 0.8776 0.056 Uiso 1 1 calc R . . C80 C 0.4545(2) 0.3157(3) 0.79605(19) 0.0402(13) Uani 1 1 d . . . H80 H 0.4636 0.3608 0.7771 0.048 Uiso 1 1 calc R . . C81 C 0.4117(2) 0.6914(3) 0.4632(2) 0.0429(13) Uani 1 1 d . . . H81 H 0.4057 0.6466 0.4412 0.052 Uiso 1 1 calc R . . C82 C 0.4133(2) 0.6871(3) 0.5231(2) 0.0372(12) Uani 1 1 d . . . H82 H 0.4090 0.6398 0.5414 0.045 Uiso 1 1 calc R . . C83 C 0.42120(19) 0.7524(3) 0.55725(18) 0.0301(11) Uani 1 1 d . . . C84 C 0.4295(2) 0.8215(3) 0.52751(19) 0.0430(14) Uani 1 1 d . . . H84 H 0.4365 0.8668 0.5487 0.052 Uiso 1 1 calc R . . C85 C 0.4271(2) 0.8212(3) 0.4664(2) 0.0472(14) Uani 1 1 d . . . H85 H 0.4318 0.8673 0.4467 0.057 Uiso 1 1 calc R . . C86 C 0.41933(19) 0.7503(2) 0.62319(18) 0.0285(11) Uani 1 1 d . . . C87 C 0.4276(2) 0.6830(3) 0.6551(2) 0.0396(13) Uani 1 1 d . . . H87 H 0.4356 0.6377 0.6358 0.048 Uiso 1 1 calc R . . C88 C 0.4241(2) 0.6833(3) 0.7150(2) 0.0440(14) Uani 1 1 d . . . H88 H 0.4298 0.6373 0.7355 0.053 Uiso 1 1 calc R . . C89 C 0.4050(2) 0.8107(3) 0.7155(2) 0.0486(14) Uani 1 1 d . . . H89 H 0.3978 0.8552 0.7362 0.058 Uiso 1 1 calc R . . C90 C 0.4071(2) 0.8152(3) 0.6549(2) 0.0428(14) Uani 1 1 d . . . H90 H 0.4004 0.8616 0.6353 0.051 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 0.0706(3) 0.0488(2) 0.01733(17) -0.00266(15) 0.00741(19) 0.0053(2) Ag7 0.0657(3) 0.0462(2) 0.01727(17) -0.00083(15) 0.00758(18) -0.0032(2) Ag2 0.0786(3) 0.0479(2) 0.01720(17) 0.00071(15) 0.01152(19) -0.0027(2) Ag4 0.0521(3) 0.0501(2) 0.01667(17) -0.00180(15) 0.00985(17) -0.0008(2) Ag6 0.0732(3) 0.0470(2) 0.01551(17) 0.00258(15) 0.00837(19) 0.0069(2) Ag3 0.0643(3) 0.0694(3) 0.01311(17) -0.00096(16) 0.00694(18) 0.0023(2) Ag8 0.0850(4) 0.0710(3) 0.01619(18) 0.00175(17) 0.0092(2) 0.0136(3) Ag5 0.0594(3) 0.1354(5) 0.01472(19) -0.0071(2) 0.0062(2) -0.0061(3) N1 0.049(3) 0.037(2) 0.0181(18) 0.0005(16) 0.0026(18) 0.009(2) N2 0.047(3) 0.033(2) 0.0185(18) 0.0024(16) 0.0014(18) 0.002(2) N3 0.042(3) 0.034(2) 0.0181(18) -0.0011(16) 0.0048(18) -0.0050(19) N4 0.042(3) 0.036(2) 0.0179(18) 0.0043(16) 0.0011(18) 0.004(2) N5 0.040(3) 0.034(2) 0.0206(18) 0.0041(16) 0.0009(18) 0.0025(19) N6 0.045(3) 0.031(2) 0.0194(18) 0.0017(16) 0.0027(18) 0.0042(19) N7 0.045(3) 0.033(2) 0.0165(18) -0.0020(16) 0.0048(18) -0.005(2) N8 0.044(3) 0.035(2) 0.0174(18) -0.0007(16) 0.0012(18) -0.001(2) N9 0.049(3) 0.046(2) 0.0142(18) -0.0011(17) 0.0056(18) 0.008(2) N10 0.040(3) 0.044(2) 0.0191(19) -0.0010(17) 0.0018(18) 0.000(2) N11 0.052(3) 0.043(2) 0.0175(18) 0.0034(17) 0.0061(19) 0.005(2) N12 0.045(3) 0.044(2) 0.0179(18) 0.0012(17) 0.0051(18) -0.005(2) N13 0.042(3) 0.067(3) 0.0174(19) -0.007(2) 0.0056(19) -0.006(2) N14 0.047(3) 0.058(3) 0.0168(19) 0.0035(19) 0.0027(19) 0.001(2) O1 0.039(2) 0.060(2) 0.0341(18) -0.0136(16) 0.0151(16) -0.0027(18) O2 0.037(2) 0.071(2) 0.042(2) -0.0254(18) 0.0069(17) -0.0180(19) O3 0.044(2) 0.0378(18) 0.0237(16) -0.0100(14) -0.0066(15) 0.0033(16) O4 0.042(2) 0.041(2) 0.0383(18) -0.0069(15) -0.0036(16) 0.0165(18) O5 0.043(2) 0.0339(17) 0.0179(14) -0.0056(13) 0.0070(14) 0.0035(16) O6 0.041(2) 0.0342(18) 0.0281(16) 0.0083(14) 0.0093(15) 0.0110(16) O7 0.032(2) 0.0379(18) 0.0341(17) 0.0056(14) 0.0041(15) -0.0017(15) O8 0.031(2) 0.057(2) 0.0381(19) 0.0080(16) -0.0074(17) 0.0021(18) O9 0.041(2) 0.060(2) 0.0323(18) -0.0167(16) 0.0151(16) -0.0090(18) O10 0.041(2) 0.064(2) 0.0367(19) -0.0205(17) 0.0102(17) -0.0191(19) O11 0.049(2) 0.0433(19) 0.0247(16) -0.0097(14) -0.0063(16) 0.0061(17) O12 0.030(2) 0.0349(18) 0.0410(18) -0.0020(15) 0.0004(15) 0.0080(16) O13 0.049(2) 0.0406(18) 0.0153(14) -0.0032(13) 0.0092(15) 0.0013(16) O14 0.037(2) 0.0278(17) 0.0291(16) 0.0087(13) 0.0096(15) 0.0025(15) O15 0.034(2) 0.047(2) 0.0347(18) 0.0119(15) 0.0082(16) 0.0034(16) O16 0.034(2) 0.049(2) 0.0326(18) 0.0061(15) -0.0052(16) 0.0040(17) O1W 0.062(3) 0.114(4) 0.041(2) -0.008(2) 0.004(2) -0.019(3) O2W' 0.0507(18) 0.0578(18) 0.0492(17) -0.0028(13) 0.0039(13) -0.0001(13) O2W 0.0507(18) 0.0578(18) 0.0492(17) -0.0028(13) 0.0039(13) -0.0001(13) O3W 0.127(5) 0.113(4) 0.111(4) 0.011(3) -0.006(4) 0.012(4) O4W 0.154(6) 0.104(4) 0.058(3) -0.021(3) -0.026(3) -0.004(4) O5W 0.041(2) 0.051(2) 0.055(2) 0.0059(17) -0.0119(19) -0.0031(18) O6W 0.067(3) 0.063(2) 0.040(2) -0.0047(17) 0.0177(19) 0.015(2) O7W 0.075(3) 0.071(3) 0.0324(19) 0.0064(18) -0.002(2) 0.004(2) O8W 0.064(3) 0.092(3) 0.0298(19) 0.0100(18) 0.0036(19) 0.015(2) O9W 0.065(3) 0.078(3) 0.038(2) 0.0028(18) 0.0147(19) 0.029(2) O10W 0.186(6) 0.134(5) 0.059(3) 0.040(3) 0.017(4) 0.010(4) O11W 0.131(11) 0.139(10) 0.119(9) -0.039(8) -0.003(8) 0.024(8) O12W 0.151(6) 0.081(4) 0.190(7) 0.022(4) -0.047(5) 0.009(4) O13W 0.055(3) 0.086(3) 0.079(3) -0.010(2) 0.008(2) -0.005(2) O14W 0.050(3) 0.101(3) 0.063(3) 0.019(2) -0.007(2) -0.018(2) O15W 0.074(4) 0.146(5) 0.076(3) -0.014(3) 0.010(3) -0.050(3) O16W 0.048(2) 0.062(2) 0.041(2) 0.0013(17) -0.0047(18) 0.009(2) O17W 0.054(3) 0.093(3) 0.047(2) 0.020(2) 0.003(2) -0.014(2) O18W 0.062(3) 0.102(3) 0.064(3) -0.023(2) 0.026(2) -0.009(3) C1 0.028(3) 0.022(2) 0.019(2) -0.0040(17) 0.0027(19) 0.000(2) C2 0.034(3) 0.015(2) 0.0149(19) -0.0044(15) 0.0049(19) 0.0009(19) C3 0.026(3) 0.017(2) 0.018(2) -0.0038(16) 0.0047(19) 0.0021(19) C4 0.029(3) 0.022(2) 0.017(2) -0.0007(16) -0.0001(19) 0.005(2) C5 0.040(3) 0.035(3) 0.018(2) 0.0009(18) -0.003(2) 0.005(2) C6 0.040(3) 0.032(3) 0.017(2) 0.0044(18) 0.005(2) 0.001(2) C7 0.041(3) 0.035(3) 0.025(2) 0.005(2) 0.011(2) 0.003(2) C8 0.026(3) 0.029(2) 0.021(2) 0.0011(18) 0.0016(19) -0.003(2) C9 0.020(3) 0.029(2) 0.023(2) 0.0042(19) -0.0003(19) -0.004(2) C10 0.035(3) 0.024(2) 0.023(2) -0.0085(18) 0.002(2) -0.001(2) C11 0.034(3) 0.020(2) 0.021(2) -0.0040(17) 0.007(2) -0.004(2) C12 0.027(3) 0.020(2) 0.020(2) -0.0025(16) 0.0036(19) 0.0014(19) C13 0.034(3) 0.017(2) 0.017(2) -0.0033(16) 0.0071(19) 0.000(2) C14 0.030(3) 0.022(2) 0.019(2) -0.0033(17) 0.0015(19) 0.003(2) C15 0.039(3) 0.036(3) 0.019(2) 0.0020(19) 0.001(2) 0.006(2) C16 0.041(3) 0.032(2) 0.017(2) 0.0043(18) 0.007(2) -0.001(2) C17 0.039(3) 0.028(2) 0.026(2) 0.002(2) 0.010(2) -0.003(2) C18 0.026(3) 0.025(2) 0.025(2) 0.0008(18) 0.005(2) -0.006(2) C19 0.022(3) 0.032(3) 0.015(2) -0.0031(18) -0.0008(18) -0.003(2) C20 0.032(3) 0.031(3) 0.023(2) -0.0068(19) 0.001(2) 0.005(2) C21 0.066(4) 0.033(3) 0.029(3) 0.000(2) 0.005(3) 0.006(3) C22 0.073(4) 0.029(3) 0.027(2) 0.004(2) 0.011(3) 0.004(3) C23 0.033(3) 0.027(2) 0.018(2) -0.0002(17) 0.002(2) 0.003(2) C24 0.059(4) 0.032(3) 0.021(2) -0.0014(19) 0.000(2) 0.009(2) C25 0.063(4) 0.031(3) 0.026(2) 0.005(2) -0.002(2) 0.009(3) C26 0.028(3) 0.027(2) 0.026(2) 0.0031(18) 0.002(2) 0.006(2) C27 0.057(4) 0.031(3) 0.021(2) -0.0004(19) 0.003(2) -0.006(2) C28 0.053(4) 0.030(2) 0.025(2) 0.003(2) 0.008(2) -0.005(2) C29 0.050(3) 0.025(2) 0.023(2) -0.0067(19) 0.000(2) 0.000(2) C30 0.046(3) 0.027(2) 0.022(2) 0.0032(18) 0.003(2) 0.002(2) C31 0.078(4) 0.029(3) 0.024(2) -0.008(2) 0.010(3) 0.004(3) C32 0.066(4) 0.026(2) 0.029(3) 0.001(2) 0.009(3) 0.005(3) C33 0.034(3) 0.030(2) 0.015(2) -0.0011(17) 0.003(2) -0.003(2) C34 0.030(3) 0.032(2) 0.021(2) -0.0025(18) 0.005(2) 0.000(2) C35 0.041(3) 0.028(2) 0.023(2) 0.0053(19) 0.003(2) -0.007(2) C36 0.033(3) 0.028(2) 0.019(2) 0.0012(18) 0.001(2) 0.007(2) C37 0.041(3) 0.029(2) 0.025(2) -0.0056(18) 0.007(2) -0.001(2) C38 0.048(3) 0.031(2) 0.026(2) 0.005(2) 0.005(2) -0.004(2) C39 0.045(3) 0.029(2) 0.023(2) -0.0067(19) 0.004(2) 0.000(2) C40 0.049(3) 0.028(2) 0.018(2) 0.0026(18) 0.006(2) 0.001(2) C41 0.044(3) 0.027(2) 0.024(2) 0.0040(19) -0.003(2) 0.008(2) C42 0.042(3) 0.028(2) 0.022(2) -0.0019(18) 0.000(2) 0.007(2) C43 0.019(3) 0.031(2) 0.024(2) 0.0007(18) 0.0027(19) 0.000(2) C44 0.047(3) 0.028(2) 0.025(2) 0.0054(19) 0.007(2) 0.002(2) C45 0.047(3) 0.033(3) 0.024(2) -0.006(2) 0.003(2) 0.002(2) C46 0.029(3) 0.027(2) 0.024(2) 0.0017(18) 0.000(2) 0.003(2) C47 0.040(3) 0.026(2) 0.021(2) 0.0000(18) 0.000(2) 0.002(2) C48 0.045(3) 0.029(2) 0.024(2) -0.0018(19) 0.005(2) -0.001(2) C49 0.061(4) 0.027(2) 0.026(2) 0.0048(19) 0.008(2) -0.001(2) C50 0.045(3) 0.028(3) 0.025(2) -0.0010(19) 0.000(2) -0.004(2) C51 0.033(3) 0.024(2) 0.028(2) 0.0068(18) 0.009(2) -0.002(2) C52 0.031(3) 0.027(2) 0.021(2) -0.0008(17) 0.008(2) -0.001(2) C53 0.027(3) 0.031(2) 0.018(2) 0.0013(18) 0.0041(19) -0.004(2) C54 0.067(4) 0.030(3) 0.021(2) 0.0005(19) 0.004(2) 0.009(3) C55 0.063(4) 0.031(3) 0.023(2) -0.007(2) 0.006(2) 0.002(3) C56 0.034(3) 0.027(2) 0.016(2) -0.0006(17) 0.001(2) 0.003(2) C57 0.044(3) 0.022(2) 0.024(2) 0.0039(18) 0.001(2) 0.003(2) C58 0.052(3) 0.028(2) 0.019(2) -0.0058(18) 0.000(2) 0.001(2) C59 0.063(4) 0.026(2) 0.030(2) 0.005(2) 0.005(3) -0.007(3) C60 0.055(4) 0.028(2) 0.020(2) -0.0052(18) 0.000(2) -0.006(2) C61 0.060(4) 0.033(3) 0.027(2) -0.007(2) 0.006(2) 0.009(3) C62 0.055(4) 0.029(3) 0.027(2) -0.0038(19) 0.010(2) 0.007(2) C63 0.027(3) 0.030(2) 0.020(2) -0.0003(18) 0.0020(19) 0.000(2) C64 0.041(3) 0.028(2) 0.022(2) -0.0021(18) 0.005(2) 0.005(2) C65 0.046(3) 0.039(3) 0.021(2) 0.003(2) 0.006(2) 0.004(2) C66 0.024(3) 0.030(2) 0.018(2) 0.0003(17) 0.0019(19) 0.003(2) C67 0.037(3) 0.027(2) 0.021(2) 0.0003(18) 0.006(2) -0.004(2) C68 0.049(3) 0.037(3) 0.022(2) 0.005(2) 0.007(2) -0.002(2) C69 0.035(3) 0.039(3) 0.019(2) -0.006(2) 0.003(2) -0.007(2) C70 0.040(3) 0.027(2) 0.021(2) 0.0001(18) 0.007(2) -0.008(2) C71 0.076(4) 0.038(3) 0.029(3) -0.008(2) 0.011(3) 0.006(3) C72 0.058(4) 0.035(3) 0.025(2) 0.007(2) 0.006(2) 0.014(3) C73 0.031(3) 0.034(3) 0.019(2) 0.0029(18) 0.003(2) 0.000(2) C74 0.072(4) 0.030(3) 0.025(2) -0.001(2) 0.008(3) 0.000(3) C75 0.070(4) 0.036(3) 0.025(2) 0.008(2) 0.008(3) 0.006(3) C76 0.028(3) 0.034(3) 0.020(2) 0.0053(18) 0.003(2) 0.003(2) C77 0.049(3) 0.029(3) 0.024(2) -0.0010(19) 0.003(2) 0.000(2) C78 0.046(3) 0.042(3) 0.024(2) 0.009(2) 0.009(2) -0.001(3) C79 0.070(4) 0.045(3) 0.026(3) -0.003(2) 0.004(3) -0.010(3) C80 0.061(4) 0.035(3) 0.024(2) -0.001(2) 0.004(2) -0.013(3) C81 0.048(4) 0.056(3) 0.025(2) -0.014(2) 0.009(2) -0.008(3) C82 0.046(3) 0.038(3) 0.028(2) -0.008(2) 0.008(2) -0.004(2) C83 0.030(3) 0.040(3) 0.019(2) -0.0041(19) 0.000(2) -0.004(2) C84 0.068(4) 0.042(3) 0.020(2) -0.005(2) 0.008(2) -0.014(3) C85 0.066(4) 0.050(3) 0.026(3) 0.008(2) 0.006(3) -0.014(3) C86 0.033(3) 0.036(3) 0.016(2) -0.0056(18) 0.002(2) -0.005(2) C87 0.055(4) 0.034(3) 0.029(3) -0.003(2) -0.001(2) 0.000(3) C88 0.057(4) 0.044(3) 0.030(3) 0.013(2) 0.000(3) 0.006(3) C89 0.065(4) 0.059(4) 0.023(2) -0.011(2) 0.010(3) 0.006(3) C90 0.066(4) 0.042(3) 0.022(2) -0.001(2) 0.011(3) 0.005(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 2.169(3) 4_565 ? Ag1 N1 2.190(3) . ? Ag1 O6 2.474(3) . ? Ag7 N6 2.176(3) 4_576 ? Ag7 N5 2.179(3) . ? Ag7 O12 2.572(3) . ? Ag2 N4 2.184(3) 4_565 ? Ag2 N3 2.185(3) . ? Ag2 O7 2.446(3) . ? Ag4 O13 2.126(3) . ? Ag4 O5 2.140(3) . ? Ag6 N8 2.205(3) 4_576 ? Ag6 N7 2.210(3) . ? Ag6 O15 2.538(3) . ? Ag3 N9 2.125(3) . ? Ag3 N10 2.125(3) 4_565 ? Ag8 N11 2.124(3) . ? Ag8 N12 2.123(3) 4_565 ? Ag5 N14 2.114(4) 4_575 ? Ag5 N13 2.118(4) . ? N1 C25 1.327(6) . ? N1 C21 1.353(6) . ? N2 C28 1.339(5) . ? N2 C29 1.345(6) . ? N2 Ag1 2.169(3) 4_566 ? N3 C35 1.328(5) . ? N3 C31 1.341(6) . ? N4 C38 1.340(5) . ? N4 C39 1.351(6) . ? N4 Ag2 2.184(3) 4_566 ? N5 C41 1.332(5) . ? N5 C45 1.347(5) . ? N6 C49 1.340(5) . ? N6 C48 1.345(5) . ? N6 Ag7 2.176(3) 4_575 ? N7 C51 1.329(5) . ? N7 C55 1.332(6) . ? N8 C59 1.336(5) . ? N8 C58 1.338(6) . ? N8 Ag6 2.205(3) 4_575 ? N9 C61 1.331(5) . ? N9 C65 1.337(5) . ? N10 C69 1.333(5) . ? N10 C68 1.343(6) . ? N10 Ag3 2.125(3) 4_566 ? N11 C75 1.323(6) . ? N11 C71 1.325(6) . ? N12 C79 1.338(6) . ? N12 C78 1.344(6) . ? N12 Ag8 2.123(3) 4_566 ? N13 C81 1.338(6) . ? N13 C85 1.341(6) . ? N14 C89 1.328(6) . ? N14 C88 1.332(6) . ? N14 Ag5 2.114(4) 4_576 ? O1 C7 1.255(5) . ? O2 C7 1.241(5) . ? O3 C8 1.257(5) . ? O4 C8 1.244(5) . ? O5 C9 1.269(5) . ? O6 C9 1.239(5) . ? O7 C10 1.259(5) . ? O8 C10 1.253(5) . ? O9 C17 1.263(5) . ? O10 C17 1.242(5) . ? O11 C18 1.241(5) . ? O12 C18 1.248(5) . ? O13 C19 1.267(5) . ? O14 C19 1.233(5) . ? O15 C20 1.257(5) . ? O16 C20 1.264(5) . ? O1W H1WA 0.8497 . ? O1W H1WB 0.8498 . ? O2W' H2WD 0.8489 . ? O2W' H2WC 0.9002 . ? O2W H2WD 1.1024 . ? O2W H2WC 1.2426 . ? O2W H2WA 0.8499 . ? O2W H2WB 0.5983 . ? O3W H3WA 0.8498 . ? O3W H3WC 0.8332 . ? O4W H4WA 0.8502 . ? O4W H4WB 0.8501 . ? O5W H5WB 0.8500 . ? O5W H5WA 0.8500 . ? O6W H6WB 0.8517 . ? O6W H6WA 0.8499 . ? O7W H7A 0.8490 . ? O7W H7WB 0.8504 . ? O8W H8WA 0.8494 . ? O8W H8WB 0.8491 . ? O9W H9WA 0.8493 . ? O9W H9WB 0.8494 . ? O10W H10B 0.8496 . ? O10W H10A 0.8500 . ? O11W H11B 0.7197 . ? O11W H11A 0.8001 . ? O12W H12B 0.8001 . ? O12W H12A 0.9030 . ? O13W H13A 0.8491 . ? O13W H13B 0.8504 . ? O14W H14A 0.8501 . ? O14W H14B 0.7995 . ? O15W H15B 0.8501 . ? O15W H15A 0.8497 . ? O16W H16A 0.7996 . ? O16W H16B 0.8816 . ? O17W H17B 0.8502 . ? O17W H17A 0.8500 . ? O18W H18A 0.8956 . ? O18W H18B 0.7889 . ? C1 C6 1.400(6) . ? C1 C2 1.404(5) . ? C1 C7 1.508(6) . ? C2 C3 1.397(6) . ? C2 C8 1.521(6) . ? C3 C4 1.393(6) . ? C3 C9 1.523(5) . ? C4 C5 1.377(6) . ? C4 C10 1.510(6) . ? C5 C6 1.378(6) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C11 C16 1.386(6) . ? C11 C12 1.398(5) . ? C11 C17 1.513(6) . ? C12 C13 1.403(6) . ? C12 C18 1.519(6) . ? C13 C14 1.406(6) . ? C13 C19 1.519(5) . ? C14 C15 1.402(6) . ? C14 C20 1.497(6) . ? C15 C16 1.384(6) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C21 C22 1.373(6) . ? C21 H21 0.9300 . ? C22 C23 1.392(6) . ? C22 H22 0.9300 . ? C23 C24 1.377(6) . ? C23 C26 1.472(6) . ? C24 C25 1.378(6) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.380(6) . ? C26 C30 1.388(6) . ? C27 C28 1.374(6) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 C30 1.367(6) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.362(6) . ? C31 H31 0.9300 . ? C32 C33 1.401(6) . ? C32 H32 0.9300 . ? C33 C34 1.374(6) . ? C33 C36 1.481(5) . ? C34 C35 1.384(5) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 C40 1.386(6) . ? C36 C37 1.404(6) . ? C37 C38 1.369(6) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C40 1.366(6) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 C42 1.368(6) . ? C41 H41 0.9300 . ? C42 C43 1.386(6) . ? C42 H42 0.9300 . ? C43 C44 1.392(6) . ? C43 C46 1.479(6) . ? C44 C45 1.368(6) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C50 1.389(6) . ? C46 C47 1.397(6) . ? C47 C48 1.361(6) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C50 1.362(6) . ? C49 H49 0.9300 . ? C50 H50 0.9300 . ? C51 C52 1.381(5) . ? C51 H51 0.9300 . ? C52 C53 1.400(6) . ? C52 H52 0.9300 . ? C53 C54 1.386(6) . ? C53 C56 1.485(5) . ? C54 C55 1.373(6) . ? C54 H54 0.9300 . ? C55 H55 0.9300 . ? C56 C57 1.384(6) . ? C56 C60 1.385(6) . ? C57 C58 1.370(6) . ? C57 H57 0.9300 . ? C58 H58 0.9300 . ? C59 C60 1.364(6) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C62 1.372(6) . ? C61 H61 0.9300 . ? C62 C63 1.387(6) . ? C62 H62 0.9300 . ? C63 C64 1.390(6) . ? C63 C66 1.469(6) . ? C64 C65 1.369(6) . ? C64 H64 0.9300 . ? C65 H65 0.9300 . ? C66 C67 1.396(6) . ? C66 C70 1.400(6) . ? C67 C68 1.358(6) . ? C67 H67 0.9300 . ? C68 H68 0.9300 . ? C69 C70 1.377(6) . ? C69 H69 0.9300 . ? C70 H70 0.9300 . ? C71 C72 1.373(6) . ? C71 H71 0.9300 . ? C72 C73 1.392(6) . ? C72 H72 0.9300 . ? C73 C74 1.371(6) . ? C73 C76 1.461(6) . ? C74 C75 1.364(6) . ? C74 H74 0.9300 . ? C75 H75 0.9300 . ? C76 C77 1.391(6) . ? C76 C80 1.398(6) . ? C77 C78 1.361(6) . ? C77 H77 0.9300 . ? C78 H78 0.9300 . ? C79 C80 1.367(6) . ? C79 H79 0.9300 . ? C80 H80 0.9300 . ? C81 C82 1.351(6) . ? C81 H81 0.9300 . ? C82 C83 1.377(6) . ? C82 H82 0.9300 . ? C83 C84 1.401(6) . ? C83 C86 1.492(6) . ? C84 C85 1.374(6) . ? C84 H84 0.9300 . ? C85 H85 0.9300 . ? C86 C87 1.380(6) . ? C86 C90 1.385(6) . ? C87 C88 1.359(6) . ? C87 H87 0.9300 . ? C88 H88 0.9300 . ? C89 C90 1.373(6) . ? C89 H89 0.9300 . ? C90 H90 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ag1 N1 156.27(14) 4_565 . ? N2 Ag1 O6 115.62(12) 4_565 . ? N1 Ag1 O6 83.61(12) . . ? N6 Ag7 N5 156.91(13) 4_576 . ? N6 Ag7 O12 95.80(12) 4_576 . ? N5 Ag7 O12 105.24(12) . . ? N4 Ag2 N3 157.62(14) 4_565 . ? N4 Ag2 O7 105.56(12) 4_565 . ? N3 Ag2 O7 96.81(12) . . ? O13 Ag4 O5 178.19(12) . . ? N8 Ag6 N7 153.33(13) 4_576 . ? N8 Ag6 O15 100.97(12) 4_576 . ? N7 Ag6 O15 100.98(12) . . ? N9 Ag3 N10 175.78(15) . 4_565 ? N11 Ag8 N12 176.72(15) . 4_565 ? N14 Ag5 N13 177.00(17) 4_575 . ? C25 N1 C21 116.2(4) . . ? C25 N1 Ag1 118.8(3) . . ? C21 N1 Ag1 124.8(3) . . ? C28 N2 C29 115.8(4) . . ? C28 N2 Ag1 120.3(3) . 4_566 ? C29 N2 Ag1 123.7(3) . 4_566 ? C35 N3 C31 116.1(4) . . ? C35 N3 Ag2 121.3(3) . . ? C31 N3 Ag2 122.6(3) . . ? C38 N4 C39 115.5(4) . . ? C38 N4 Ag2 121.9(3) . 4_566 ? C39 N4 Ag2 122.6(3) . 4_566 ? C41 N5 C45 116.0(4) . . ? C41 N5 Ag7 119.8(3) . . ? C45 N5 Ag7 124.0(3) . . ? C49 N6 C48 115.7(4) . . ? C49 N6 Ag7 120.0(3) . 4_575 ? C48 N6 Ag7 123.8(3) . 4_575 ? C51 N7 C55 117.1(4) . . ? C51 N7 Ag6 119.1(3) . . ? C55 N7 Ag6 123.4(3) . . ? C59 N8 C58 116.1(4) . . ? C59 N8 Ag6 121.6(3) . 4_575 ? C58 N8 Ag6 122.2(3) . 4_575 ? C61 N9 C65 118.3(4) . . ? C61 N9 Ag3 122.9(3) . . ? C65 N9 Ag3 118.6(3) . . ? C69 N10 C68 118.3(4) . . ? C69 N10 Ag3 120.0(3) . 4_566 ? C68 N10 Ag3 121.6(3) . 4_566 ? C75 N11 C71 116.9(4) . . ? C75 N11 Ag8 118.2(3) . . ? C71 N11 Ag8 124.9(3) . . ? C79 N12 C78 117.6(4) . . ? C79 N12 Ag8 121.7(3) . 4_566 ? C78 N12 Ag8 120.3(3) . 4_566 ? C81 N13 C85 117.5(4) . . ? C81 N13 Ag5 119.6(3) . . ? C85 N13 Ag5 122.9(3) . . ? C89 N14 C88 117.0(4) . . ? C89 N14 Ag5 121.4(3) . 4_576 ? C88 N14 Ag5 121.5(3) . 4_576 ? C9 O5 Ag4 112.4(3) . . ? C9 O6 Ag1 137.6(3) . . ? C10 O7 Ag2 122.7(3) . . ? C18 O12 Ag7 114.9(3) . . ? C19 O13 Ag4 115.6(3) . . ? C20 O15 Ag6 120.2(3) . . ? H1WA O1W H1WB 110.9 . . ? H2WD O2W' H2WC 109.3 . . ? H2WD O2W H2WC 74.7 . . ? H2WD O2W H2WA 144.7 . . ? H2WC O2W H2WA 70.0 . . ? H2WD O2W H2WB 82.7 . . ? H2WC O2W H2WB 128.7 . . ? H2WA O2W H2WB 118.3 . . ? H3WA O3W H3WC 124.3 . . ? H4WA O4W H4WB 109.5 . . ? H5WB O5W H5WA 109.5 . . ? H6WB O6W H6WA 109.4 . . ? H7A O7W H7WB 109.5 . . ? H8WA O8W H8WB 109.6 . . ? H9WA O9W H9WB 109.5 . . ? H10B O10W H10A 109.5 . . ? H11B O11W H11A 109.5 . . ? H12B O12W H12A 100.5 . . ? H13A O13W H13B 98.7 . . ? H14A O14W H14B 109.5 . . ? H15B O15W H15A 92.9 . . ? H16A O16W H16B 103.2 . . ? H17B O17W H17A 109.5 . . ? H18A O18W H18B 111.2 . . ? C6 C1 C2 118.2(4) . . ? C6 C1 C7 119.4(4) . . ? C2 C1 C7 122.3(4) . . ? C3 C2 C1 120.3(4) . . ? C3 C2 C8 118.5(4) . . ? C1 C2 C8 120.8(4) . . ? C4 C3 C2 120.7(4) . . ? C4 C3 C9 122.8(4) . . ? C2 C3 C9 116.5(4) . . ? C5 C4 C3 118.3(4) . . ? C5 C4 C10 120.2(4) . . ? C3 C4 C10 121.2(4) . . ? C4 C5 C6 122.1(4) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C5 C6 C1 120.3(4) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? O2 C7 O1 125.1(5) . . ? O2 C7 C1 118.1(4) . . ? O1 C7 C1 116.8(4) . . ? O4 C8 O3 125.9(4) . . ? O4 C8 C2 116.9(4) . . ? O3 C8 C2 117.1(4) . . ? O6 C9 O5 125.1(4) . . ? O6 C9 C3 117.8(4) . . ? O5 C9 C3 116.8(3) . . ? O8 C10 O7 125.3(4) . . ? O8 C10 C4 118.0(4) . . ? O7 C10 C4 116.7(4) . . ? C16 C11 C12 119.5(4) . . ? C16 C11 C17 118.4(4) . . ? C12 C11 C17 122.1(4) . . ? C11 C12 C13 119.8(4) . . ? C11 C12 C18 121.6(4) . . ? C13 C12 C18 118.3(4) . . ? C12 C13 C14 120.7(4) . . ? C12 C13 C19 116.2(4) . . ? C14 C13 C19 122.9(4) . . ? C15 C14 C13 118.0(4) . . ? C15 C14 C20 120.3(4) . . ? C13 C14 C20 121.5(4) . . ? C16 C15 C14 121.1(4) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C11 120.7(4) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? O10 C17 O9 126.1(5) . . ? O10 C17 C11 118.0(4) . . ? O9 C17 C11 115.9(4) . . ? O11 C18 O12 126.9(4) . . ? O11 C18 C12 117.2(4) . . ? O12 C18 C12 115.8(4) . . ? O14 C19 O13 125.7(4) . . ? O14 C19 C13 117.8(4) . . ? O13 C19 C13 116.4(4) . . ? O15 C20 O16 123.3(4) . . ? O15 C20 C14 118.3(4) . . ? O16 C20 C14 118.3(4) . . ? N1 C21 C22 123.1(4) . . ? N1 C21 H21 118.5 . . ? C22 C21 H21 118.5 . . ? C21 C22 C23 120.2(4) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C24 C23 C22 116.4(4) . . ? C24 C23 C26 121.3(4) . . ? C22 C23 C26 122.3(4) . . ? C23 C24 C25 120.1(4) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? N1 C25 C24 124.0(4) . . ? N1 C25 H25 118.0 . . ? C24 C25 H25 118.0 . . ? C27 C26 C30 116.1(4) . . ? C27 C26 C23 121.9(4) . . ? C30 C26 C23 122.1(4) . . ? C28 C27 C26 120.4(4) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? N2 C28 C27 123.7(4) . . ? N2 C28 H28 118.1 . . ? C27 C28 H28 118.1 . . ? N2 C29 C30 123.6(4) . . ? N2 C29 H29 118.2 . . ? C30 C29 H29 118.2 . . ? C29 C30 C26 120.4(4) . . ? C29 C30 H30 119.8 . . ? C26 C30 H30 119.8 . . ? N3 C31 C32 124.1(4) . . ? N3 C31 H31 118.0 . . ? C32 C31 H31 118.0 . . ? C31 C32 C33 119.8(4) . . ? C31 C32 H32 120.1 . . ? C33 C32 H32 120.1 . . ? C34 C33 C32 116.1(4) . . ? C34 C33 C36 122.2(4) . . ? C32 C33 C36 121.7(4) . . ? C33 C34 C35 120.3(4) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? N3 C35 C34 123.6(4) . . ? N3 C35 H35 118.2 . . ? C34 C35 H35 118.2 . . ? C40 C36 C37 116.4(4) . . ? C40 C36 C33 121.9(4) . . ? C37 C36 C33 121.7(4) . . ? C38 C37 C36 119.9(4) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? N4 C38 C37 123.9(4) . . ? N4 C38 H38 118.0 . . ? C37 C38 H38 118.0 . . ? N4 C39 C40 124.5(4) . . ? N4 C39 H39 117.8 . . ? C40 C39 H39 117.8 . . ? C39 C40 C36 119.7(4) . . ? C39 C40 H40 120.1 . . ? C36 C40 H40 120.1 . . ? N5 C41 C42 124.3(4) . . ? N5 C41 H41 117.8 . . ? C42 C41 H41 117.8 . . ? C41 C42 C43 119.7(4) . . ? C41 C42 H42 120.1 . . ? C43 C42 H42 120.1 . . ? C42 C43 C44 116.4(4) . . ? C42 C43 C46 121.9(4) . . ? C44 C43 C46 121.7(4) . . ? C45 C44 C43 120.1(4) . . ? C45 C44 H44 119.9 . . ? C43 C44 H44 119.9 . . ? N5 C45 C44 123.4(4) . . ? N5 C45 H45 118.3 . . ? C44 C45 H45 118.3 . . ? C50 C46 C47 115.4(4) . . ? C50 C46 C43 122.7(4) . . ? C47 C46 C43 122.0(4) . . ? C48 C47 C46 120.4(4) . . ? C48 C47 H47 119.8 . . ? C46 C47 H47 119.8 . . ? N6 C48 C47 124.0(4) . . ? N6 C48 H48 118.0 . . ? C47 C48 H48 118.0 . . ? N6 C49 C50 123.8(4) . . ? N6 C49 H49 118.1 . . ? C50 C49 H49 118.1 . . ? C49 C50 C46 120.8(4) . . ? C49 C50 H50 119.6 . . ? C46 C50 H50 119.6 . . ? N7 C51 C52 123.5(4) . . ? N7 C51 H51 118.3 . . ? C52 C51 H51 118.3 . . ? C51 C52 C53 119.6(4) . . ? C51 C52 H52 120.2 . . ? C53 C52 H52 120.2 . . ? C54 C53 C52 116.1(4) . . ? C54 C53 C56 122.5(4) . . ? C52 C53 C56 121.4(4) . . ? C55 C54 C53 120.4(4) . . ? C55 C54 H54 119.8 . . ? C53 C54 H54 119.8 . . ? N7 C55 C54 123.3(4) . . ? N7 C55 H55 118.4 . . ? C54 C55 H55 118.4 . . ? C57 C56 C60 116.4(4) . . ? C57 C56 C53 122.4(4) . . ? C60 C56 C53 121.2(4) . . ? C58 C57 C56 119.8(4) . . ? C58 C57 H57 120.1 . . ? C56 C57 H57 120.1 . . ? N8 C58 C57 123.8(4) . . ? N8 C58 H58 118.1 . . ? C57 C58 H58 118.1 . . ? N8 C59 C60 123.8(4) . . ? N8 C59 H59 118.1 . . ? C60 C59 H59 118.1 . . ? C59 C60 C56 120.1(4) . . ? C59 C60 H60 119.9 . . ? C56 C60 H60 119.9 . . ? N9 C61 C62 122.1(4) . . ? N9 C61 H61 118.9 . . ? C62 C61 H61 118.9 . . ? C61 C62 C63 120.3(4) . . ? C61 C62 H62 119.9 . . ? C63 C62 H62 119.9 . . ? C62 C63 C64 117.0(4) . . ? C62 C63 C66 122.0(4) . . ? C64 C63 C66 121.0(4) . . ? C65 C64 C63 119.6(4) . . ? C65 C64 H64 120.2 . . ? C63 C64 H64 120.2 . . ? N9 C65 C64 122.8(4) . . ? N9 C65 H65 118.6 . . ? C64 C65 H65 118.6 . . ? C67 C66 C70 116.8(4) . . ? C67 C66 C63 121.8(4) . . ? C70 C66 C63 121.3(4) . . ? C68 C67 C66 119.8(4) . . ? C68 C67 H67 120.1 . . ? C66 C67 H67 120.1 . . ? N10 C68 C67 123.1(4) . . ? N10 C68 H68 118.5 . . ? C67 C68 H68 118.5 . . ? N10 C69 C70 122.2(4) . . ? N10 C69 H69 118.9 . . ? C70 C69 H69 118.9 . . ? C69 C70 C66 119.8(4) . . ? C69 C70 H70 120.1 . . ? C66 C70 H70 120.1 . . ? N11 C71 C72 123.4(4) . . ? N11 C71 H71 118.3 . . ? C72 C71 H71 118.3 . . ? C71 C72 C73 119.5(4) . . ? C71 C72 H72 120.2 . . ? C73 C72 H72 120.2 . . ? C74 C73 C72 116.2(4) . . ? C74 C73 C76 122.1(4) . . ? C72 C73 C76 121.6(4) . . ? C75 C74 C73 120.5(4) . . ? C75 C74 H74 119.7 . . ? C73 C74 H74 119.7 . . ? N11 C75 C74 123.4(4) . . ? N11 C75 H75 118.3 . . ? C74 C75 H75 118.3 . . ? C77 C76 C80 116.9(4) . . ? C77 C76 C73 122.2(4) . . ? C80 C76 C73 120.9(4) . . ? C78 C77 C76 120.4(4) . . ? C78 C77 H77 119.8 . . ? C76 C77 H77 119.8 . . ? N12 C78 C77 122.5(4) . . ? N12 C78 H78 118.8 . . ? C77 C78 H78 118.8 . . ? N12 C79 C80 123.4(4) . . ? N12 C79 H79 118.3 . . ? C80 C79 H79 118.3 . . ? C79 C80 C76 119.2(4) . . ? C79 C80 H80 120.4 . . ? C76 C80 H80 120.4 . . ? N13 C81 C82 123.2(4) . . ? N13 C81 H81 118.4 . . ? C82 C81 H81 118.4 . . ? C81 C82 C83 120.2(5) . . ? C81 C82 H82 119.9 . . ? C83 C82 H82 119.9 . . ? C82 C83 C84 117.4(4) . . ? C82 C83 C86 121.4(4) . . ? C84 C83 C86 121.1(4) . . ? C85 C84 C83 118.7(4) . . ? C85 C84 H84 120.6 . . ? C83 C84 H84 120.6 . . ? N13 C85 C84 122.9(5) . . ? N13 C85 H85 118.6 . . ? C84 C85 H85 118.6 . . ? C87 C86 C90 116.9(4) . . ? C87 C86 C83 121.7(4) . . ? C90 C86 C83 121.4(4) . . ? C88 C87 C86 119.7(4) . . ? C88 C87 H87 120.2 . . ? C86 C87 H87 120.2 . . ? N14 C88 C87 123.8(4) . . ? N14 C88 H88 118.1 . . ? C87 C88 H88 118.1 . . ? N14 C89 C90 123.0(5) . . ? N14 C89 H89 118.5 . . ? C90 C89 H89 118.5 . . ? C89 C90 C86 119.7(5) . . ? C89 C90 H90 120.1 . . ? C86 C90 H90 120.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ag1 N1 C25 -171.9(4) 4_565 . . . ? O6 Ag1 N1 C25 -26.1(4) . . . . ? N2 Ag1 N1 C21 2.5(7) 4_565 . . . ? O6 Ag1 N1 C21 148.2(4) . . . . ? N4 Ag2 N3 C35 -175.6(4) 4_565 . . . ? O7 Ag2 N3 C35 5.7(4) . . . . ? N4 Ag2 N3 C31 3.8(7) 4_565 . . . ? O7 Ag2 N3 C31 -174.9(4) . . . . ? N6 Ag7 N5 C41 160.5(4) 4_576 . . . ? O12 Ag7 N5 C41 -44.5(4) . . . . ? N6 Ag7 N5 C45 -14.0(6) 4_576 . . . ? O12 Ag7 N5 C45 141.0(4) . . . . ? N8 Ag6 N7 C51 153.4(3) 4_576 . . . ? O15 Ag6 N7 C51 8.5(4) . . . . ? N8 Ag6 N7 C55 -34.4(6) 4_576 . . . ? O15 Ag6 N7 C55 -179.3(4) . . . . ? N2 Ag1 O6 C9 -46.6(4) 4_565 . . . ? N1 Ag1 O6 C9 148.0(4) . . . . ? N4 Ag2 O7 C10 -18.4(4) 4_565 . . . ? N3 Ag2 O7 C10 161.1(3) . . . . ? N6 Ag7 O12 C18 -107.0(3) 4_576 . . . ? N5 Ag7 O12 C18 82.6(3) . . . . ? N8 Ag6 O15 C20 34.9(4) 4_576 . . . ? N7 Ag6 O15 C20 -160.4(3) . . . . ? C6 C1 C2 C3 2.5(6) . . . . ? C7 C1 C2 C3 -177.9(4) . . . . ? C6 C1 C2 C8 175.8(4) . . . . ? C7 C1 C2 C8 -4.6(6) . . . . ? C1 C2 C3 C4 -0.6(6) . . . . ? C8 C2 C3 C4 -174.1(4) . . . . ? C1 C2 C3 C9 177.5(3) . . . . ? C8 C2 C3 C9 4.0(5) . . . . ? C2 C3 C4 C5 -2.2(6) . . . . ? C9 C3 C4 C5 179.8(4) . . . . ? C2 C3 C4 C10 172.3(4) . . . . ? C9 C3 C4 C10 -5.7(6) . . . . ? C3 C4 C5 C6 3.2(6) . . . . ? C10 C4 C5 C6 -171.3(4) . . . . ? C4 C5 C6 C1 -1.3(7) . . . . ? C2 C1 C6 C5 -1.6(6) . . . . ? C7 C1 C6 C5 178.8(4) . . . . ? C6 C1 C7 O2 132.4(4) . . . . ? C2 C1 C7 O2 -47.2(6) . . . . ? C6 C1 C7 O1 -45.5(6) . . . . ? C2 C1 C7 O1 134.9(4) . . . . ? C3 C2 C8 O4 105.5(5) . . . . ? C1 C2 C8 O4 -67.9(5) . . . . ? C3 C2 C8 O3 -70.5(5) . . . . ? C1 C2 C8 O3 116.1(4) . . . . ? Ag1 O6 C9 O5 -157.6(3) . . . . ? Ag1 O6 C9 C3 17.0(6) . . . . ? Ag4 O5 C9 O6 12.8(6) . . . . ? Ag4 O5 C9 C3 -161.8(3) . . . . ? C4 C3 C9 O6 106.6(5) . . . . ? C2 C3 C9 O6 -71.4(5) . . . . ? C4 C3 C9 O5 -78.4(5) . . . . ? C2 C3 C9 O5 103.6(5) . . . . ? Ag2 O7 C10 O8 97.6(5) . . . . ? Ag2 O7 C10 C4 -79.9(4) . . . . ? C5 C4 C10 O8 -23.4(6) . . . . ? C3 C4 C10 O8 162.3(4) . . . . ? C5 C4 C10 O7 154.3(4) . . . . ? C3 C4 C10 O7 -20.0(6) . . . . ? C16 C11 C12 C13 -1.7(6) . . . . ? C17 C11 C12 C13 177.5(4) . . . . ? C16 C11 C12 C18 -176.1(4) . . . . ? C17 C11 C12 C18 3.2(6) . . . . ? C11 C12 C13 C14 0.1(6) . . . . ? C18 C12 C13 C14 174.7(3) . . . . ? C11 C12 C13 C19 -176.0(3) . . . . ? C18 C12 C13 C19 -1.5(5) . . . . ? C12 C13 C14 C15 2.6(6) . . . . ? C19 C13 C14 C15 178.5(4) . . . . ? C12 C13 C14 C20 -172.7(4) . . . . ? C19 C13 C14 C20 3.1(6) . . . . ? C13 C14 C15 C16 -3.8(6) . . . . ? C20 C14 C15 C16 171.6(4) . . . . ? C14 C15 C16 C11 2.2(7) . . . . ? C12 C11 C16 C15 0.6(6) . . . . ? C17 C11 C16 C15 -178.7(4) . . . . ? C16 C11 C17 O10 -133.0(4) . . . . ? C12 C11 C17 O10 47.7(6) . . . . ? C16 C11 C17 O9 46.2(6) . . . . ? C12 C11 C17 O9 -133.1(4) . . . . ? Ag7 O12 C18 O11 -103.1(5) . . . . ? Ag7 O12 C18 C12 73.9(4) . . . . ? C11 C12 C18 O11 -117.4(4) . . . . ? C13 C12 C18 O11 68.2(5) . . . . ? C11 C12 C18 O12 65.4(5) . . . . ? C13 C12 C18 O12 -109.1(4) . . . . ? Ag4 O13 C19 O14 -14.4(6) . . . . ? Ag4 O13 C19 C13 160.7(3) . . . . ? C12 C13 C19 O14 73.7(5) . . . . ? C14 C13 C19 O14 -102.3(5) . . . . ? C12 C13 C19 O13 -101.8(5) . . . . ? C14 C13 C19 O13 82.2(5) . . . . ? Ag6 O15 C20 O16 -116.8(4) . . . . ? Ag6 O15 C20 C14 61.3(4) . . . . ? C15 C14 C20 O15 -156.2(4) . . . . ? C13 C14 C20 O15 19.1(6) . . . . ? C15 C14 C20 O16 22.0(6) . . . . ? C13 C14 C20 O16 -162.7(4) . . . . ? C25 N1 C21 C22 0.5(8) . . . . ? Ag1 N1 C21 C22 -174.0(4) . . . . ? N1 C21 C22 C23 1.4(9) . . . . ? C21 C22 C23 C24 -2.4(8) . . . . ? C21 C22 C23 C26 179.6(5) . . . . ? C22 C23 C24 C25 1.5(8) . . . . ? C26 C23 C24 C25 179.6(5) . . . . ? C21 N1 C25 C24 -1.4(8) . . . . ? Ag1 N1 C25 C24 173.5(4) . . . . ? C23 C24 C25 N1 0.3(9) . . . . ? C24 C23 C26 C27 157.3(5) . . . . ? C22 C23 C26 C27 -24.8(7) . . . . ? C24 C23 C26 C30 -22.2(7) . . . . ? C22 C23 C26 C30 155.7(5) . . . . ? C30 C26 C27 C28 0.6(7) . . . . ? C23 C26 C27 C28 -179.0(5) . . . . ? C29 N2 C28 C27 2.0(8) . . . . ? Ag1 N2 C28 C27 -172.4(4) 4_566 . . . ? C26 C27 C28 N2 -1.6(8) . . . . ? C28 N2 C29 C30 -1.5(7) . . . . ? Ag1 N2 C29 C30 172.8(4) 4_566 . . . ? N2 C29 C30 C26 0.6(8) . . . . ? C27 C26 C30 C29 -0.1(7) . . . . ? C23 C26 C30 C29 179.5(4) . . . . ? C35 N3 C31 C32 -0.3(8) . . . . ? Ag2 N3 C31 C32 -179.7(4) . . . . ? N3 C31 C32 C33 1.6(9) . . . . ? C31 C32 C33 C34 -2.1(8) . . . . ? C31 C32 C33 C36 176.1(5) . . . . ? C32 C33 C34 C35 1.4(7) . . . . ? C36 C33 C34 C35 -176.8(4) . . . . ? C31 N3 C35 C34 -0.4(7) . . . . ? Ag2 N3 C35 C34 179.0(3) . . . . ? C33 C34 C35 N3 -0.2(7) . . . . ? C34 C33 C36 C40 -30.8(7) . . . . ? C32 C33 C36 C40 151.1(5) . . . . ? C34 C33 C36 C37 148.5(5) . . . . ? C32 C33 C36 C37 -29.6(7) . . . . ? C40 C36 C37 C38 -0.4(7) . . . . ? C33 C36 C37 C38 -179.7(4) . . . . ? C39 N4 C38 C37 0.3(7) . . . . ? Ag2 N4 C38 C37 -178.3(4) 4_566 . . . ? C36 C37 C38 N4 -0.1(8) . . . . ? C38 N4 C39 C40 0.1(7) . . . . ? Ag2 N4 C39 C40 178.7(4) 4_566 . . . ? N4 C39 C40 C36 -0.6(8) . . . . ? C37 C36 C40 C39 0.7(7) . . . . ? C33 C36 C40 C39 -180.0(4) . . . . ? C45 N5 C41 C42 1.4(7) . . . . ? Ag7 N5 C41 C42 -173.6(4) . . . . ? N5 C41 C42 C43 -0.5(8) . . . . ? C41 C42 C43 C44 -0.8(7) . . . . ? C41 C42 C43 C46 -178.9(4) . . . . ? C42 C43 C44 C45 1.2(7) . . . . ? C46 C43 C44 C45 179.3(4) . . . . ? C41 N5 C45 C44 -0.9(7) . . . . ? Ag7 N5 C45 C44 173.8(4) . . . . ? C43 C44 C45 N5 -0.3(8) . . . . ? C42 C43 C46 C50 -155.5(5) . . . . ? C44 C43 C46 C50 26.4(7) . . . . ? C42 C43 C46 C47 23.9(7) . . . . ? C44 C43 C46 C47 -154.1(5) . . . . ? C50 C46 C47 C48 -1.2(7) . . . . ? C43 C46 C47 C48 179.3(4) . . . . ? C49 N6 C48 C47 -0.1(7) . . . . ? Ag7 N6 C48 C47 -171.1(4) 4_575 . . . ? C46 C47 C48 N6 0.9(8) . . . . ? C48 N6 C49 C50 -0.5(7) . . . . ? Ag7 N6 C49 C50 170.9(4) 4_575 . . . ? N6 C49 C50 C46 0.2(8) . . . . ? C47 C46 C50 C49 0.7(7) . . . . ? C43 C46 C50 C49 -179.8(5) . . . . ? C55 N7 C51 C52 0.0(7) . . . . ? Ag6 N7 C51 C52 172.7(3) . . . . ? N7 C51 C52 C53 0.6(7) . . . . ? C51 C52 C53 C54 -0.8(7) . . . . ? C51 C52 C53 C56 178.2(4) . . . . ? C52 C53 C54 C55 0.4(7) . . . . ? C56 C53 C54 C55 -178.6(5) . . . . ? C51 N7 C55 C54 -0.5(8) . . . . ? Ag6 N7 C55 C54 -172.8(4) . . . . ? C53 C54 C55 N7 0.3(8) . . . . ? C54 C53 C56 C57 -149.9(5) . . . . ? C52 C53 C56 C57 31.1(7) . . . . ? C54 C53 C56 C60 31.3(7) . . . . ? C52 C53 C56 C60 -147.7(5) . . . . ? C60 C56 C57 C58 -1.7(7) . . . . ? C53 C56 C57 C58 179.4(4) . . . . ? C59 N8 C58 C57 0.1(7) . . . . ? Ag6 N8 C58 C57 -177.0(4) 4_575 . . . ? C56 C57 C58 N8 1.3(8) . . . . ? C58 N8 C59 C60 -1.0(8) . . . . ? Ag6 N8 C59 C60 176.1(4) 4_575 . . . ? N8 C59 C60 C56 0.6(8) . . . . ? C57 C56 C60 C59 0.8(7) . . . . ? C53 C56 C60 C59 179.7(5) . . . . ? C65 N9 C61 C62 -1.2(8) . . . . ? Ag3 N9 C61 C62 -175.9(4) . . . . ? N9 C61 C62 C63 1.2(8) . . . . ? C61 C62 C63 C64 -0.5(7) . . . . ? C61 C62 C63 C66 179.7(5) . . . . ? C62 C63 C64 C65 -0.2(7) . . . . ? C66 C63 C64 C65 179.6(4) . . . . ? C61 N9 C65 C64 0.4(8) . . . . ? Ag3 N9 C65 C64 175.4(4) . . . . ? C63 C64 C65 N9 0.3(8) . . . . ? C62 C63 C66 C67 -26.2(7) . . . . ? C64 C63 C66 C67 154.0(5) . . . . ? C62 C63 C66 C70 152.7(5) . . . . ? C64 C63 C66 C70 -27.1(7) . . . . ? C70 C66 C67 C68 -0.9(7) . . . . ? C63 C66 C67 C68 178.0(4) . . . . ? C69 N10 C68 C67 1.1(8) . . . . ? Ag3 N10 C68 C67 -175.1(4) 4_566 . . . ? C66 C67 C68 N10 -0.1(8) . . . . ? C68 N10 C69 C70 -1.0(7) . . . . ? Ag3 N10 C69 C70 175.2(4) 4_566 . . . ? N10 C69 C70 C66 -0.1(7) . . . . ? C67 C66 C70 C69 1.0(7) . . . . ? C63 C66 C70 C69 -177.9(4) . . . . ? C75 N11 C71 C72 1.2(8) . . . . ? Ag8 N11 C71 C72 -179.5(4) . . . . ? N11 C71 C72 C73 0.2(9) . . . . ? C71 C72 C73 C74 -1.5(8) . . . . ? C71 C72 C73 C76 175.7(5) . . . . ? C72 C73 C74 C75 1.5(8) . . . . ? C76 C73 C74 C75 -175.7(5) . . . . ? C71 N11 C75 C74 -1.2(8) . . . . ? Ag8 N11 C75 C74 179.4(4) . . . . ? C73 C74 C75 N11 -0.2(9) . . . . ? C74 C73 C76 C77 150.0(5) . . . . ? C72 C73 C76 C77 -27.1(7) . . . . ? C74 C73 C76 C80 -27.6(7) . . . . ? C72 C73 C76 C80 155.3(5) . . . . ? C80 C76 C77 C78 -0.8(7) . . . . ? C73 C76 C77 C78 -178.5(5) . . . . ? C79 N12 C78 C77 -1.4(8) . . . . ? Ag8 N12 C78 C77 -175.0(4) 4_566 . . . ? C76 C77 C78 N12 1.2(8) . . . . ? C78 N12 C79 C80 1.5(8) . . . . ? Ag8 N12 C79 C80 174.9(4) 4_566 . . . ? N12 C79 C80 C76 -1.2(9) . . . . ? C77 C76 C80 C79 0.9(8) . . . . ? C73 C76 C80 C79 178.6(5) . . . . ? C85 N13 C81 C82 0.3(8) . . . . ? Ag5 N13 C81 C82 -178.8(4) . . . . ? N13 C81 C82 C83 1.0(8) . . . . ? C81 C82 C83 C84 -2.4(8) . . . . ? C81 C82 C83 C86 175.7(5) . . . . ? C82 C83 C84 C85 2.6(8) . . . . ? C86 C83 C84 C85 -175.5(5) . . . . ? C81 N13 C85 C84 0.0(8) . . . . ? Ag5 N13 C85 C84 179.0(4) . . . . ? C83 C84 C85 N13 -1.5(9) . . . . ? C82 C83 C86 C87 21.9(7) . . . . ? C84 C83 C86 C87 -160.0(5) . . . . ? C82 C83 C86 C90 -155.5(5) . . . . ? C84 C83 C86 C90 22.5(7) . . . . ? C90 C86 C87 C88 -0.6(8) . . . . ? C83 C86 C87 C88 -178.2(5) . . . . ? C89 N14 C88 C87 -0.3(8) . . . . ? Ag5 N14 C88 C87 -175.6(4) 4_576 . . . ? C86 C87 C88 N14 0.0(9) . . . . ? C88 N14 C89 C90 1.2(8) . . . . ? Ag5 N14 C89 C90 176.5(4) 4_576 . . . ? N14 C89 C90 C86 -1.9(9) . . . . ? C87 C86 C90 C89 1.5(8) . . . . ? C83 C86 C90 C89 179.1(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O18W H18B O17W 0.79 2.08 2.828(5) 159.4 . O18W H18A O9 0.90 1.95 2.742(5) 145.8 1_655 O17W H17A O10 0.85 2.34 2.772(5) 112.2 1_655 O17W H17B O8 0.85 2.27 2.821(5) 122.4 3_666 O16W H16B O14W 0.88 2.06 2.890(5) 156.6 3_666 O16W H16A O4 0.80 1.84 2.635(5) 179.5 . O15W H15A O13W 0.85 2.16 2.912(6) 147.5 . O15W H15B O16 0.85 1.96 2.814(5) 179.1 . O14W H14B O16W 0.80 2.02 2.805(5) 167.9 . O14W H14A O2 0.85 1.89 2.738(5) 179.5 . O13W H13B O9W 0.85 2.19 2.843(6) 133.1 . O13W H13A O1 0.85 2.25 2.789(5) 121.3 3_666 O12W H12A O4W 0.90 1.94 2.825(9) 167.1 3_666 O12W H12B O15W 0.80 2.15 2.817(7) 141.5 . O11W H11A O12W 0.80 2.34 2.896(12) 126.8 3_667 O11W H11B O12W 0.72 1.81 2.528(14) 178.6 . O10W H10A O11W 0.85 1.92 2.619(13) 138.1 . O10W H10B O16 0.85 1.91 2.759(5) 179.0 . O9W H9WB O8W 0.85 1.88 2.709(5) 166.9 . O9W H9WA O15 0.85 1.93 2.776(5) 179.1 . O8W H8WB O14W 0.85 1.95 2.784(6) 167.3 3_666 O8W H8WA O3 0.85 1.83 2.679(4) 179.3 . O7W H7WB O6W 0.85 2.01 2.771(6) 149.0 3_566 O7W H7A O11 0.85 1.87 2.718(4) 179.5 . O6W H6WA O7W 0.85 1.91 2.732(5) 163.4 . O6W H6WB O7 0.85 1.94 2.793(5) 179.7 . O5W H5WA O12 0.85 1.94 2.742(4) 158.0 3_566 O5W H5WB O8 0.85 2.14 2.992(5) 179.6 . O4W H4WB O3W 0.85 2.29 2.763(7) 115.1 . O4W H4WA O1 0.85 1.91 2.763(5) 179.3 . O3W H3WA O10W 0.85 2.00 2.728(8) 143.6 1_554 O2W H2WA O3W 0.85 1.79 2.639(9) 172.5 . O2W H2WB O1W 0.60 2.18 2.605(7) 129.8 . O1W H1WB O9 0.85 1.90 2.733(5) 167.6 1_554 O1W H1WA O18W 0.85 1.88 2.694(5) 160.8 3_666 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.173 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.087 # Attachment '4.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 817568' #TrackingRef '4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H20 Ag4 N4 O9' _chemical_formula_weight 1011.98 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I 21 21 21' _symmetry_space_group_name_Hall 'I 2b 2c' 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' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' _cell_length_a 11.3486(8) _cell_length_b 14.1073(18) _cell_length_c 17.514(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2803.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_measurement_reflns_used 1321 _cell_measurement_theta_min 2.8820 _cell_measurement_theta_max 28.7801 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.397 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1952 _exptl_absorpt_coefficient_mu 2.820 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6024 _exptl_absorpt_correction_T_max 0.6308 _exptl_absorpt_process_details SADABS(2009) _exptl_special_details ; ? ; _diffrn_ambient_temperature 296 _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3295 _diffrn_reflns_av_R_equivalents 0.0315 _diffrn_reflns_av_sigmaI/netI 0.0643 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.89 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2262 _reflns_number_gt 1818 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+8.0505P] 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 0.00(12) _refine_ls_number_reflns 2262 _refine_ls_number_parameters 218 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0669 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.1093 _refine_ls_wR_factor_gt 0.1004 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _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 Ag4 Ag 0.07464(9) 0.0000 0.2500 0.0574(5) Uani 1 2 d S . . O3 O 0.0747(6) -0.1071(5) 0.4143(4) 0.0272(15) Uani 1 1 d . . . N1 N -0.1130(10) 0.0000 0.2500 0.029(3) Uani 1 2 d S . . C11 C -0.1745(9) -0.0303(7) 0.3105(6) 0.032(3) Uani 1 1 d . . . H11 H -0.1332 -0.0530 0.3526 0.039 Uiso 1 1 calc R . . Ag1 Ag -0.2500 0.04802(9) 0.5000 0.0386(3) Uani 1 2 d S . . Ag3 Ag 0.0000 -0.2500 0.42255(8) 0.0479(4) Uani 1 2 d S . . O1 O -0.0649(6) 0.0498(6) 0.5134(4) 0.044(2) Uani 1 1 d . . . O2 O -0.0339(6) 0.1280(6) 0.4068(5) 0.052(2) Uani 1 1 d . . . O4 O 0.1229(9) -0.1555(7) 0.5293(4) 0.071(3) Uani 1 1 d . . . N2 N -0.7389(10) 0.0000 0.2500 0.030(3) Uani 1 2 d S . . C1 C 0.1899(7) -0.0030(7) 0.4920(6) 0.022(2) Uani 1 1 d . . . C2 C 0.1314(8) 0.0821(7) 0.4820(4) 0.020(2) Uani 1 1 d . . . C3 C 0.1900(8) 0.1660(7) 0.4915(6) 0.023(2) Uani 1 1 d . . . H3 H 0.1498 0.2231 0.4865 0.028 Uiso 1 1 calc R . . C4 C 0.1244(9) -0.0979(7) 0.4782(6) 0.028(3) Uani 1 1 d . . . C5 C -0.0008(10) 0.0861(7) 0.4655(5) 0.023(2) Uani 1 1 d . . . C12 C -0.2950(8) -0.0296(7) 0.3136(6) 0.026(2) Uani 1 1 d . . . H12 H -0.3331 -0.0487 0.3580 0.031 Uiso 1 1 calc R . . C13 C -0.3620(11) 0.0000 0.2500 0.016(3) Uani 1 2 d S . . C14 C -0.4917(12) 0.0000 0.2500 0.024(3) Uani 1 2 d S . . C15 C -0.5547(8) -0.0163(7) 0.1830(6) 0.028(2) Uani 1 1 d . . . H15 H -0.5156 -0.0268 0.1371 0.033 Uiso 1 1 calc R . . C16 C -0.6750(8) -0.0165(8) 0.1859(6) 0.029(2) Uani 1 1 d . . . H16 H -0.7158 -0.0289 0.1410 0.035 Uiso 1 1 calc R . . Ag2 Ag 0.0000 0.2500 0.27329(9) 0.0568(4) Uani 1 2 d S . . N3 N -0.1892(6) 0.2466(6) 0.2654(5) 0.033(2) Uani 1 1 d . . . C6 C -0.2506(10) 0.2189(7) 0.3273(5) 0.030(2) Uani 1 1 d . . . H6 H -0.2105 0.1988 0.3707 0.036 Uiso 1 1 calc R . . C10 C -0.2495(10) 0.2757(7) 0.2028(5) 0.035(3) Uani 1 1 d . . . H10 H -0.2074 0.2966 0.1605 0.042 Uiso 1 1 calc R . . C7 C -0.3715(8) 0.2198(7) 0.3273(5) 0.021(2) Uani 1 1 d . . . H7 H -0.4115 0.2006 0.3710 0.025 Uiso 1 1 calc R . . C8 C -0.4350(7) 0.2480(7) 0.2652(5) 0.0168(18) Uani 1 1 d . . . C9 C -0.3708(8) 0.2755(7) 0.1994(6) 0.024(2) Uani 1 1 d . . . H9 H -0.4097 0.2930 0.1548 0.029 Uiso 1 1 calc R . . O1W O -0.2500 -0.1531(12) 0.5000 0.160(11) Uani 1 2 d S . . HWA H -0.1920 -0.1908 0.5050 0.241 Uiso 1 1 d 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 Ag4 0.0084(5) 0.0637(10) 0.1001(12) -0.0015(10) 0.000 0.000 O3 0.022(3) 0.032(4) 0.029(4) -0.005(3) -0.014(3) -0.004(3) N1 0.017(6) 0.026(6) 0.044(8) -0.010(7) 0.000 0.000 C11 0.020(5) 0.029(6) 0.047(7) -0.014(5) -0.014(5) 0.014(5) Ag1 0.0095(5) 0.0661(9) 0.0404(6) 0.000 -0.0001(6) 0.000 Ag3 0.0383(7) 0.0364(7) 0.0691(9) 0.000 0.000 -0.0193(7) O1 0.013(3) 0.093(7) 0.027(4) 0.010(5) 0.003(3) -0.004(4) O2 0.027(5) 0.066(6) 0.063(6) 0.024(5) -0.015(4) -0.001(4) O4 0.111(9) 0.061(6) 0.039(5) 0.030(5) -0.031(5) -0.047(6) N2 0.010(5) 0.045(7) 0.036(6) 0.021(6) 0.000 0.000 C1 0.017(4) 0.019(4) 0.029(5) -0.006(5) -0.002(5) -0.002(4) C2 0.014(4) 0.034(6) 0.010(6) -0.001(4) 0.007(4) -0.002(4) C3 0.015(4) 0.021(5) 0.034(6) -0.001(5) -0.004(5) 0.004(4) C4 0.027(5) 0.021(6) 0.037(7) -0.001(5) -0.006(5) -0.006(5) C5 0.023(5) 0.036(5) 0.012(4) -0.004(4) -0.009(5) -0.002(5) C12 0.023(5) 0.032(6) 0.023(5) -0.006(5) -0.002(4) -0.005(4) C13 0.020(6) 0.014(6) 0.016(7) -0.004(6) 0.000 0.000 C14 0.017(6) 0.026(7) 0.030(7) -0.001(6) 0.000 0.000 C15 0.020(4) 0.036(6) 0.026(5) -0.006(5) -0.001(4) 0.002(5) C16 0.019(4) 0.047(7) 0.021(5) 0.008(5) 0.000(5) -0.007(5) Ag2 0.0087(5) 0.0629(9) 0.0989(12) 0.000 0.000 -0.0014(7) N3 0.016(4) 0.031(4) 0.052(5) -0.016(5) 0.001(4) 0.000(4) C6 0.021(4) 0.040(6) 0.030(5) 0.005(4) -0.001(5) 0.001(5) C10 0.017(5) 0.047(7) 0.041(6) -0.008(5) -0.001(5) 0.007(5) C7 0.021(5) 0.028(5) 0.014(5) -0.001(4) 0.001(4) -0.001(4) C8 0.011(4) 0.020(4) 0.020(4) -0.012(5) -0.002(4) 0.005(5) C9 0.011(4) 0.032(7) 0.029(5) 0.006(4) 0.005(4) 0.004(4) O1W 0.29(3) 0.053(10) 0.136(15) 0.000 0.06(2) 0.000 _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 Ag4 N2 2.116(11) 1_655 ? Ag4 N1 2.130(11) . ? O3 C4 1.260(11) . ? O3 Ag3 2.192(7) . ? N1 C11 1.339(12) 8_445 ? N1 C11 1.339(12) . ? C11 C12 1.369(13) . ? C11 H11 0.9300 . ? Ag1 O1 2.114(7) . ? Ag1 O1 2.114(7) 7_445 ? Ag3 O3 2.192(7) 6_444 ? O1 C5 1.223(12) . ? O2 C5 1.243(11) . ? O4 C4 1.209(11) . ? N2 C16 1.357(11) 8_445 ? N2 C16 1.357(11) . ? N2 Ag4 2.116(11) 1_455 ? C1 C2 1.382(13) . ? C1 C1 1.394(16) 7_545 ? C1 C4 1.551(13) . ? C2 C3 1.369(13) . ? C2 C5 1.529(14) . ? C3 C3 1.393(17) 7_545 ? C3 H3 0.9300 . ? C12 C13 1.412(12) . ? C12 H12 0.9300 . ? C13 C12 1.412(12) 8_445 ? C13 C14 1.472(17) . ? C14 C15 1.393(12) . ? C14 C15 1.393(12) 8_445 ? C15 C16 1.366(13) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? Ag2 N3 2.152(7) 6_454 ? Ag2 N3 2.152(7) . ? N3 C6 1.348(13) . ? N3 C10 1.356(13) . ? C6 C7 1.372(14) . ? C6 H6 0.9300 . ? C10 C9 1.378(14) . ? C10 H10 0.9300 . ? C7 C8 1.364(12) . ? C7 H7 0.9300 . ? C8 C9 1.417(12) . ? C8 C8 1.477(15) 6_354 ? C9 H9 0.9300 . ? O1W HWA 0.8500 . ? 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 Ag4 N1 180.000(1) 1_655 . ? C4 O3 Ag3 102.1(6) . . ? C11 N1 C11 117.2(12) 8_445 . ? C11 N1 Ag4 121.4(6) 8_445 . ? C11 N1 Ag4 121.4(6) . . ? N1 C11 C12 123.3(11) . . ? N1 C11 H11 118.4 . . ? C12 C11 H11 118.4 . . ? O1 Ag1 O1 178.7(5) . 7_445 ? O3 Ag3 O3 172.5(3) 6_444 . ? C5 O1 Ag1 121.3(6) . . ? C16 N2 C16 115.3(11) 8_445 . ? C16 N2 Ag4 122.4(6) 8_445 1_455 ? C16 N2 Ag4 122.4(6) . 1_455 ? C2 C1 C1 119.7(5) . 7_545 ? C2 C1 C4 120.0(7) . . ? C1 C1 C4 120.1(5) 7_545 . ? C3 C2 C1 120.1(8) . . ? C3 C2 C5 117.9(8) . . ? C1 C2 C5 121.8(8) . . ? C2 C3 C3 120.1(5) . 7_545 ? C2 C3 H3 120.0 . . ? C3 C3 H3 120.0 7_545 . ? O4 C4 O3 125.6(10) . . ? O4 C4 C1 118.2(8) . . ? O3 C4 C1 116.2(9) . . ? O1 C5 O2 125.9(10) . . ? O1 C5 C2 116.0(8) . . ? O2 C5 C2 118.0(9) . . ? C11 C12 C13 120.7(10) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C12 C13 C12 114.8(11) 8_445 . ? C12 C13 C14 122.6(6) 8_445 . ? C12 C13 C14 122.6(6) . . ? C15 C14 C15 118.3(12) . 8_445 ? C15 C14 C13 120.9(6) . . ? C15 C14 C13 120.9(6) 8_445 . ? C16 C15 C14 118.8(10) . . ? C16 C15 H15 120.6 . . ? C14 C15 H15 120.6 . . ? N2 C16 C15 124.5(9) . . ? N2 C16 H16 117.8 . . ? C15 C16 H16 117.8 . . ? N3 Ag2 N3 172.6(5) 6_454 . ? C6 N3 C10 118.5(9) . . ? C6 N3 Ag2 118.1(7) . . ? C10 N3 Ag2 123.3(7) . . ? N3 C6 C7 120.9(9) . . ? N3 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? N3 C10 C9 122.6(10) . . ? N3 C10 H10 118.7 . . ? C9 C10 H10 118.7 . . ? C8 C7 C6 122.1(9) . . ? C8 C7 H7 119.0 . . ? C6 C7 H7 119.0 . . ? C7 C8 C9 117.2(8) . . ? C7 C8 C8 122.6(6) . 6_354 ? C9 C8 C8 120.2(6) . 6_354 ? C10 C9 C8 118.6(9) . . ? C10 C9 H9 120.7 . . ? C8 C9 H9 120.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 N1 C11 C12 -1.5(7) 8_445 . . . ? Ag4 N1 C11 C12 178.5(7) . . . . ? C1 C1 C2 C3 -3.3(17) 7_545 . . . ? C4 C1 C2 C3 -177.7(9) . . . . ? C1 C1 C2 C5 -179.1(10) 7_545 . . . ? C4 C1 C2 C5 6.5(13) . . . . ? C1 C2 C3 C3 2.4(17) . . . 7_545 ? C5 C2 C3 C3 178.3(11) . . . 7_545 ? Ag3 O3 C4 O4 -2.6(13) . . . . ? Ag3 O3 C4 C1 179.0(7) . . . . ? C2 C1 C4 O4 -124.7(11) . . . . ? C1 C1 C4 O4 60.9(17) 7_545 . . . ? C2 C1 C4 O3 53.8(13) . . . . ? C1 C1 C4 O3 -120.7(13) 7_545 . . . ? Ag1 O1 C5 O2 2.8(15) . . . . ? Ag1 O1 C5 C2 -179.7(6) . . . . ? C3 C2 C5 O1 -117.2(10) . . . . ? C1 C2 C5 O1 58.7(12) . . . . ? C3 C2 C5 O2 60.5(11) . . . . ? C1 C2 C5 O2 -123.6(10) . . . . ? N1 C11 C12 C13 2.9(15) . . . . ? C11 C12 C13 C12 -1.4(7) . . . 8_445 ? C11 C12 C13 C14 178.6(7) . . . . ? C12 C13 C14 C15 31.6(7) 8_445 . . . ? C12 C13 C14 C15 -148.4(7) . . . . ? C12 C13 C14 C15 -148.4(7) 8_445 . . 8_445 ? C12 C13 C14 C15 31.6(7) . . . 8_445 ? C15 C14 C15 C16 -0.6(7) 8_445 . . . ? C13 C14 C15 C16 179.4(7) . . . . ? C16 N2 C16 C15 -0.7(8) 8_445 . . . ? Ag4 N2 C16 C15 179.3(8) 1_455 . . . ? C14 C15 C16 N2 1.4(15) . . . . ? C10 N3 C6 C7 0.0(14) . . . . ? Ag2 N3 C6 C7 176.6(7) . . . . ? C6 N3 C10 C9 -1.8(15) . . . . ? Ag2 N3 C10 C9 -178.2(7) . . . . ? N3 C6 C7 C8 0.4(16) . . . . ? C6 C7 C8 C9 0.8(15) . . . . ? C6 C7 C8 C8 -178.1(11) . . . 6_354 ? N3 C10 C9 C8 3.0(15) . . . . ? C7 C8 C9 C10 -2.4(14) . . . . ? C8 C8 C9 C10 176.5(11) 6_354 . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W HWA O4 0.85 2.35 3.104(17) 148.8 6_444 _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 1.384 _refine_diff_density_min -0.783 _refine_diff_density_rms 0.141