Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Chun-Ying Duan' _publ_contact_author_address ; Coordination Chemistry Institute State Key Laboratory of Coordination Chemistry Nanjing University Nanjing Jiangsu Province 210093 CHINA ; _publ_contact_author_email DUANCY@NJU.EDU.CN _publ_section_title ; Entanglements of Individual Coordination Polymers Having Helicates As Building Intermediates ; loop_ _publ_author_name 'Chun-Ying Duan' 'Yan Bai' 'Cheng He' 'Qing-Jin Meng' 'Qiaozhen Sun' ; Meilin Wei ; # Attachment 'compound_2.cif' data_compound_2 _database_code_depnum_ccdc_archive 'CCDC 644973' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H44 Ag5.50 N21.50 O16.50' _chemical_formula_weight 1827.37 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 Tetragonal _symmetry_space_group_name_H-M I4(1)/acd loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' _cell_length_a 24.2110(15) _cell_length_b 24.2110(15) _cell_length_c 23.327(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13673.5(17) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1448 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 17.84 _exptl_crystal_description block _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.775 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7176 _exptl_absorpt_coefficient_mu 1.624 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6039 _exptl_absorpt_correction_T_max 0.7274 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 32779 _diffrn_reflns_av_R_equivalents 0.1721 _diffrn_reflns_av_sigmaI/netI 0.1096 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 24.99 _reflns_number_total 3007 _reflns_number_gt 1159 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The methyl H atoms at C6 were generated using HFIX 33 and that theirorientation may not be totally reliable.for the nitrate ions. The geometrical constraints of idealized regular trigon were used, thermal parameters on adjacent atoms were restrained to be similar. ; _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^)+(0.0600P)^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 'riding model' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000045(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3007 _refine_ls_number_parameters 291 _refine_ls_number_restraints 166 _refine_ls_R_factor_all 0.1692 _refine_ls_R_factor_gt 0.0721 _refine_ls_wR_factor_ref 0.1792 _refine_ls_wR_factor_gt 0.1609 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.004 _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 0.2500 0.92089(4) 0.0000 0.0745(3) Uani 1 2 d S . . Ag2 Ag 0.0000 0.7500 -0.00624(5) 0.1105(4) Uani 1 2 d S . . Ag3 Ag 0.0000 0.7500 0.1250 0.1176(9) Uani 0.70 4 d SP . . N1 N 0.1711(2) 0.8636(2) 0.0048(3) 0.070(2) Uani 1 1 d . B . N2 N 0.0788(3) 0.7979(3) -0.0047(3) 0.082(2) Uani 1 1 d . . . N3 N 0.1815(2) 0.9549(2) -0.0600(3) 0.0607(18) Uani 1 1 d . . . N4 N 0.1816(2) 1.0072(2) -0.0862(3) 0.069(2) Uani 1 1 d . . . C1 C 0.1689(3) 0.8167(4) 0.0310(4) 0.089(3) Uani 1 1 d . . . H1A H 0.1989 0.8050 0.0527 0.107 Uiso 1 1 calc R B . C2 C 0.1209(4) 0.7825(4) 0.0270(4) 0.092(3) Uani 1 1 d . B . H2A H 0.1194 0.7493 0.0469 0.110 Uiso 1 1 calc R . . C3 C 0.0833(3) 0.8450(3) -0.0318(4) 0.073(3) Uani 1 1 d . B . H3A H 0.0539 0.8564 -0.0545 0.088 Uiso 1 1 calc R . . C4 C 0.1289(3) 0.8785(3) -0.0286(3) 0.058(2) Uani 1 1 d . . . C5 C 0.1328(3) 0.9307(3) -0.0600(3) 0.061(2) Uani 1 1 d . B . C6 C 0.0825(3) 0.9554(3) -0.0878(4) 0.081(3) Uani 1 1 d . . . H6A H 0.0925 0.9893 -0.1065 0.121 Uiso 1 1 calc R B . H6B H 0.0551 0.9627 -0.0591 0.121 Uiso 1 1 calc R . . H6C H 0.0679 0.9300 -0.1155 0.121 Uiso 1 1 calc R . . C7 C 0.2245(3) 1.0168(3) -0.1179(3) 0.058(2) Uani 1 1 d . A . C8 C 0.2304(3) 1.0731(3) -0.1429(4) 0.065(3) Uani 1 1 d . . . C9 C 0.2700(4) 1.0824(4) -0.1821(4) 0.087(3) Uani 1 1 d . A 1 H9A H 0.2931 1.0541 -0.1944 0.104 Uiso 1 1 calc R A 1 C10 C 0.2755(4) 1.1355(5) -0.2036(4) 0.108(4) Uani 1 1 d . A 1 H10A H 0.3034 1.1437 -0.2297 0.130 Uiso 1 1 calc R A 1 C11 C 0.2398(5) 1.1756(4) -0.1862(5) 0.126(5) Uani 1 1 d . A 1 H11A H 0.2435 1.2108 -0.2018 0.152 Uiso 1 1 calc R A 1 C12 C 0.1980(6) 1.1663(4) -0.1463(5) 0.138(5) Uani 1 1 d . A 1 H12A H 0.1744 1.1944 -0.1346 0.166 Uiso 1 1 calc R A 1 C13 C 0.1935(4) 1.1143(3) -0.1252(4) 0.091(3) Uani 1 1 d . A 1 H13A H 0.1659 1.1060 -0.0989 0.109 Uiso 1 1 calc R A 1 N5 N -0.0426(3) 0.8611(2) 0.0657(3) 0.139(3) Uani 1 1 d DU . . O1 O -0.0453(4) 0.9115(2) 0.0609(5) 0.177(5) Uani 0.769(8) 1 d PDU B 1 O2 O -0.0031(3) 0.8409(4) 0.0911(4) 0.162(4) Uani 0.769(8) 1 d PDU B 1 O3 O -0.0690(4) 0.8324(3) 0.0325(5) 0.175(5) Uani 0.769(8) 1 d PDU B 1 O1' O -0.0586(11) 0.9030(4) 0.0906(6) 0.162(11) Uani 0.231(8) 1 d PDU B 2 O2' O -0.0482(15) 0.8165(4) 0.0903(6) 0.161(6) Uani 0.231(8) 1 d PDU B 2 O3' O -0.0395(15) 0.8616(8) 0.0133(4) 0.176(10) Uani 0.231(8) 1 d PDU B 2 N6 N 0.4640(2) 0.7140(2) 0.1250 0.134(6) Uani 0.35 2 d SPDU . . O4 O 0.4692(4) 0.6719(3) 0.0961(4) 0.132(6) Uani 0.35 1 d PDU . . O5 O 0.5000 0.7500 0.1250 0.147(6) Uani 0.70 4 d SPDU . . N7 N 0.2846(5) 0.6998(4) 0.0365(6) 0.085(5) Uani 0.20 1 d PDU . . O7 O 0.3013(6) 0.7362(5) 0.0684(6) 0.085(7) Uani 0.20 1 d PDU . . O8 O 0.2500 0.7117(6) 0.0000 0.108(6) Uani 0.40 2 d SPDU . . O9 O 0.3110(6) 0.6567(4) 0.0332(7) 0.071(6) Uani 0.20 1 d PDU . . Ag4 Ag 0.3611(2) 0.6308(2) 0.1137(3) 0.142(2) Uani 0.20 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 Ag1 0.0455(5) 0.0678(6) 0.1101(8) 0.000 -0.0093(6) 0.000 Ag2 0.0852(7) 0.1042(8) 0.1422(11) 0.000 0.000 -0.0515(6) Ag3 0.1014(11) 0.1014(11) 0.150(2) 0.000 0.000 0.000 N1 0.053(4) 0.061(4) 0.097(5) 0.009(4) -0.013(4) -0.017(3) N2 0.065(4) 0.075(4) 0.107(6) 0.019(4) -0.023(4) -0.023(4) N3 0.055(4) 0.052(4) 0.076(4) 0.000(4) 0.005(3) 0.004(3) N4 0.064(4) 0.046(4) 0.096(5) 0.009(4) -0.003(4) -0.007(3) C1 0.056(5) 0.090(6) 0.122(8) 0.034(6) -0.008(5) -0.024(5) C2 0.099(7) 0.074(6) 0.103(8) 0.003(6) 0.004(6) -0.023(6) C3 0.053(5) 0.082(6) 0.084(6) 0.014(5) -0.007(5) -0.018(5) C4 0.033(4) 0.064(5) 0.076(6) -0.001(5) -0.010(4) -0.001(4) C5 0.048(5) 0.061(5) 0.073(6) -0.003(5) 0.011(4) 0.002(4) C6 0.054(5) 0.076(6) 0.113(7) 0.014(5) -0.007(5) -0.011(5) C7 0.063(5) 0.048(4) 0.064(6) -0.006(4) -0.014(5) -0.011(3) C8 0.079(5) 0.043(5) 0.074(6) 0.002(4) -0.012(5) -0.022(4) C9 0.108(7) 0.071(6) 0.081(7) 0.008(6) 0.000(6) -0.038(5) C10 0.110(8) 0.127(9) 0.088(8) 0.024(7) -0.024(6) -0.033(7) C11 0.198(12) 0.054(6) 0.127(9) 0.013(6) -0.069(9) -0.027(7) C12 0.232(14) 0.067(7) 0.115(10) 0.001(7) -0.008(10) -0.008(8) C13 0.124(8) 0.045(5) 0.103(7) 0.022(5) -0.017(6) -0.006(5) N5 0.124(6) 0.086(6) 0.206(8) -0.001(6) -0.010(6) 0.020(5) O1 0.165(9) 0.115(8) 0.252(12) 0.017(8) -0.049(9) -0.006(8) O2 0.146(8) 0.119(7) 0.221(9) 0.003(7) -0.028(7) 0.011(6) O3 0.168(9) 0.109(7) 0.248(11) -0.012(8) -0.046(9) -0.037(7) O1' 0.16(2) 0.080(17) 0.25(2) 0.003(18) -0.010(19) 0.032(17) O2' 0.149(12) 0.107(11) 0.227(12) -0.009(11) -0.027(12) -0.003(11) O3' 0.155(17) 0.137(17) 0.237(19) 0.018(17) -0.046(18) 0.020(16) N6 0.138(7) 0.138(7) 0.127(9) 0.000(5) 0.000(5) -0.007(7) O4 0.127(9) 0.141(9) 0.129(9) -0.004(7) 0.025(7) -0.003(7) O5 0.152(6) 0.152(6) 0.136(8) 0.000 0.000 -0.020(7) N7 0.086(8) 0.093(8) 0.078(8) 0.004(7) 0.015(7) -0.005(7) O7 0.087(9) 0.084(9) 0.082(10) -0.004(7) 0.017(7) -0.019(7) O8 0.103(8) 0.110(8) 0.112(8) 0.000 0.011(7) 0.000 O9 0.087(8) 0.062(8) 0.065(8) 0.013(7) 0.023(7) -0.010(7) Ag4 0.146(4) 0.141(4) 0.138(5) -0.022(4) -0.040(3) -0.069(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N3 2.322(6) 5 ? Ag1 N3 2.322(6) . ? Ag1 N1 2.362(6) . ? Ag1 N1 2.362(6) 5 ? Ag2 N2 2.233(6) 10_464 ? Ag2 N2 2.233(6) . ? Ag2 Ag3 3.0615(12) . ? Ag3 O2' 2.15(2) 27_465 ? Ag3 O2' 2.15(2) 10_464 ? Ag3 O2' 2.15(2) 20_666 ? Ag3 O2' 2.15(2) . ? Ag3 O2 2.341(9) 27_465 ? Ag3 O2 2.341(9) 10_464 ? Ag3 O2 2.341(9) . ? Ag3 O2 2.341(9) 20_666 ? Ag3 Ag2 3.0615(12) 27_465 ? N1 C1 1.291(9) . ? N1 C4 1.336(9) . ? N2 C3 1.309(9) . ? N2 C2 1.312(10) . ? N3 C5 1.317(9) . ? N3 N4 1.404(8) . ? N4 C7 1.296(9) . ? C1 C2 1.431(11) . ? C1 H1A 0.9300 . ? C2 H2A 0.9300 . ? C3 C4 1.371(10) . ? C3 H3A 0.9300 . ? C4 C5 1.462(10) . ? C5 C6 1.503(10) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 C7 1.486(15) 7_454 ? C7 C8 1.490(10) . ? C8 C9 1.345(11) . ? C8 C13 1.401(11) . ? C9 C10 1.387(12) . ? C9 H9A 0.9300 . ? C10 C11 1.361(14) . ? C10 H10A 0.9300 . ? C11 C12 1.394(15) . ? C11 H11A 0.9300 . ? C12 C13 1.356(12) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? N5 O3 1.222(7) . ? N5 O3' 1.226(8) . ? N5 O2 1.226(7) . ? N5 O1 1.226(6) . ? N5 O1' 1.230(8) . ? N5 O2' 1.231(8) . ? N6 O4 1.226(6) . ? N6 O4 1.226(6) 15_444 ? N6 O5 1.234(8) . ? O5 N6 1.234(8) 10_564 ? N7 O7 1.224(8) . ? N7 O9 1.225(8) . ? N7 O8 1.229(8) . ? O8 N7 1.229(8) 5 ? O9 Ag4 2.321(15) . ? Ag4 Ag4 0.859(10) 15_444 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ag1 N3 138.4(3) 5 . ? N3 Ag1 N1 139.2(2) 5 . ? N3 Ag1 N1 70.1(2) . . ? N3 Ag1 N1 70.1(2) 5 5 ? N3 Ag1 N1 139.2(2) . 5 ? N1 Ag1 N1 108.1(3) . 5 ? N2 Ag2 N2 178.1(4) 10_464 . ? N2 Ag2 Ag3 89.06(18) 10_464 . ? N2 Ag2 Ag3 89.06(18) . . ? O2' Ag3 O2' 98.2(3) 27_465 10_464 ? O2' Ag3 O2' 135.6(8) 27_465 20_666 ? O2' Ag3 O2' 98.2(3) 10_464 20_666 ? O2' Ag3 O2' 98.2(3) 27_465 . ? O2' Ag3 O2' 135.6(8) 10_464 . ? O2' Ag3 O2' 98.2(3) 20_666 . ? O2' Ag3 O2 31.8(8) 27_465 27_465 ? O2' Ag3 O2 68.9(7) 10_464 27_465 ? O2' Ag3 O2 126.5(6) 20_666 27_465 ? O2' Ag3 O2 127.9(8) . 27_465 ? O2' Ag3 O2 127.9(8) 27_465 10_464 ? O2' Ag3 O2 31.8(8) 10_464 10_464 ? O2' Ag3 O2 68.9(7) 20_666 10_464 ? O2' Ag3 O2 126.5(6) . 10_464 ? O2 Ag3 O2 96.56(16) 27_465 10_464 ? O2' Ag3 O2 68.9(7) 27_465 . ? O2' Ag3 O2 126.5(6) 10_464 . ? O2' Ag3 O2 127.9(8) 20_666 . ? O2' Ag3 O2 31.8(8) . . ? O2 Ag3 O2 96.56(16) 27_465 . ? O2 Ag3 O2 140.5(5) 10_464 . ? O2' Ag3 O2 126.5(6) 27_465 20_666 ? O2' Ag3 O2 127.9(8) 10_464 20_666 ? O2' Ag3 O2 31.8(8) 20_666 20_666 ? O2' Ag3 O2 68.9(7) . 20_666 ? O2 Ag3 O2 140.5(5) 27_465 20_666 ? O2 Ag3 O2 96.56(16) 10_464 20_666 ? O2 Ag3 O2 96.56(16) . 20_666 ? O2' Ag3 Ag2 67.8(4) 27_465 27_465 ? O2' Ag3 Ag2 112.2(4) 10_464 27_465 ? O2' Ag3 Ag2 67.8(4) 20_666 27_465 ? O2' Ag3 Ag2 112.2(4) . 27_465 ? O2 Ag3 Ag2 70.2(3) 27_465 27_465 ? O2 Ag3 Ag2 109.8(3) 10_464 27_465 ? O2 Ag3 Ag2 109.8(3) . 27_465 ? O2 Ag3 Ag2 70.2(3) 20_666 27_465 ? O2' Ag3 Ag2 112.2(4) 27_465 . ? O2' Ag3 Ag2 67.8(4) 10_464 . ? O2' Ag3 Ag2 112.2(4) 20_666 . ? O2' Ag3 Ag2 67.8(4) . . ? O2 Ag3 Ag2 109.8(3) 27_465 . ? O2 Ag3 Ag2 70.2(3) 10_464 . ? O2 Ag3 Ag2 70.2(3) . . ? O2 Ag3 Ag2 109.8(3) 20_666 . ? Ag2 Ag3 Ag2 180.0 27_465 . ? C1 N1 C4 118.8(7) . . ? C1 N1 Ag1 124.9(5) . . ? C4 N1 Ag1 115.7(5) . . ? C3 N2 C2 117.0(7) . . ? C3 N2 Ag2 121.1(5) . . ? C2 N2 Ag2 121.7(6) . . ? C5 N3 N4 113.8(6) . . ? C5 N3 Ag1 118.8(5) . . ? N4 N3 Ag1 125.5(4) . . ? C7 N4 N3 114.4(6) . . ? N1 C1 C2 120.8(8) . . ? N1 C1 H1A 119.6 . . ? C2 C1 H1A 119.6 . . ? N2 C2 C1 120.2(8) . . ? N2 C2 H2A 119.9 . . ? C1 C2 H2A 119.9 . . ? N2 C3 C4 123.9(8) . . ? N2 C3 H3A 118.1 . . ? C4 C3 H3A 118.1 . . ? N1 C4 C3 119.2(7) . . ? N1 C4 C5 118.4(6) . . ? C3 C4 C5 122.5(7) . . ? N3 C5 C4 116.3(7) . . ? N3 C5 C6 123.2(7) . . ? C4 C5 C6 120.4(7) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N4 C7 C7 123.7(6) . 7_454 ? N4 C7 C8 117.7(7) . . ? C7 C7 C8 118.6(6) 7_454 . ? C9 C8 C13 122.4(8) . . ? C9 C8 C7 119.2(8) . . ? C13 C8 C7 118.4(7) . . ? C8 C9 C10 118.0(9) . . ? C8 C9 H9A 121.0 . . ? C10 C9 H9A 121.0 . . ? C11 C10 C9 119.5(10) . . ? C11 C10 H10A 120.3 . . ? C9 C10 H10A 120.3 . . ? C10 C11 C12 123.1(10) . . ? C10 C11 H11A 118.5 . . ? C12 C11 H11A 118.5 . . ? C13 C12 C11 116.8(11) . . ? C13 C12 H12A 121.6 . . ? C11 C12 H12A 121.6 . . ? C12 C13 C8 120.2(10) . . ? C12 C13 H13A 119.9 . . ? C8 C13 H13A 119.9 . . ? O3 N5 O3' 53.5(14) . . ? O3 N5 O2 119.1(7) . . ? O3' N5 O2 115.9(18) . . ? O3 N5 O1 118.7(7) . . ? O3' N5 O1 84.4(10) . . ? O2 N5 O1 118.9(7) . . ? O3 N5 O1' 127.1(15) . . ? O3' N5 O1' 118.8(9) . . ? O2 N5 O1' 110.3(14) . . ? O1 N5 O1' 37.5(10) . . ? O3 N5 O2' 74.7(12) . . ? O3' N5 O2' 118.6(9) . . ? O2 N5 O2' 60.7(17) . . ? O1 N5 O2' 155.5(11) . . ? O1' N5 O2' 118.0(10) . . ? N5 O2 Ag3 124.2(6) . . ? N5 O2' Ag3 141(2) . . ? O4 N6 O4 118.2(9) . 15_444 ? O4 N6 O5 120.9(5) . . ? O4 N6 O5 120.9(5) 15_444 . ? N6 O5 N6 180.0(4) 10_564 . ? O7 N7 O9 118.7(9) . . ? O7 N7 O8 118.5(9) . . ? O9 N7 O8 120.8(10) . . ? N7 O8 N7 152.8(14) . 5 ? N7 O9 Ag4 116.8(10) . . ? Ag4 Ag4 O9 159.9(9) 15_444 . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.887 _refine_diff_density_min -0.529 _refine_diff_density_rms 0.134 # Attachment 'compound_3.cif' data_40921a _database_code_depnum_ccdc_archive 'CCDC 644974' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C104 H104 Ag6.50 B6.50 F26 N32 O8' _chemical_formula_weight 3195.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.182(7) _cell_length_b 31.280(6) _cell_length_c 26.460(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.703(5) _cell_angle_gamma 90.00 _cell_volume 28196(10) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4537 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 17.01 _exptl_crystal_description block _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.506 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12704 _exptl_absorpt_coefficient_mu 0.978 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6957 _exptl_absorpt_correction_T_max 0.8284 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 69719 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_sigmaI/netI 0.0474 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 25.00 _reflns_number_total 24716 _reflns_number_gt 19304 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The methyl H atoms at C6, C22, C32, C48, C58, C74, C84 and C100 were generated using HFIX 33 and that their orientation may not be totally reliable. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.5500P] 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 'riding mode' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24716 _refine_ls_number_parameters 1730 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0714 _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.1077 _refine_ls_wR_factor_gt 0.1012 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _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 Ag1 Ag 0.376785(9) 0.377742(11) 0.435391(12) 0.03937(8) Uani 1 1 d . . . Ag2 Ag 0.384285(10) 0.375962(12) 0.564260(15) 0.05313(11) Uani 1 1 d . . . N1 N 0.34510(11) 0.33906(12) 0.62044(14) 0.0443(9) Uani 1 1 d . . . N2 N 0.30101(12) 0.29064(14) 0.67889(16) 0.0546(10) Uani 1 1 d . . . N3 N 0.37578(10) 0.30622(11) 0.53704(13) 0.0386(8) Uani 1 1 d . . . N4 N 0.38854(12) 0.28672(13) 0.49352(17) 0.0545(11) Uani 1 1 d . . . N5 N 0.45933(9) 0.36088(10) 0.50775(12) 0.0314(7) Uani 1 1 d . . . N6 N 0.44268(10) 0.37650(12) 0.46011(13) 0.0395(8) Uani 1 1 d . . . N7 N 0.41079(10) 0.41408(12) 0.37490(14) 0.0411(8) Uani 1 1 d . . . N8 N 0.45969(10) 0.44708(11) 0.30643(14) 0.0395(8) Uani 1 1 d . . . N9 N 0.33891(11) 0.33496(11) 0.37572(13) 0.0399(8) Uani 1 1 d . . . N10 N 0.28449(10) 0.28786(11) 0.31463(12) 0.0374(8) Uani 1 1 d . . . N11 N 0.31497(10) 0.36977(10) 0.46050(14) 0.0370(8) Uani 1 1 d . . . N12 N 0.30069(10) 0.38573(12) 0.50533(14) 0.0413(9) Uani 1 1 d . . . N13 N 0.36818(12) 0.46229(13) 0.49547(15) 0.0480(10) Uani 1 1 d . . . N14 N 0.38281(11) 0.44792(12) 0.54259(14) 0.0449(9) Uani 1 1 d . . . N15 N 0.42069(11) 0.41710(12) 0.62692(15) 0.0464(10) Uani 1 1 d . . . N16 N 0.45849(11) 0.47329(12) 0.69818(14) 0.0438(9) Uani 1 1 d . . . C1 C 0.32985(13) 0.35523(12) 0.66168(16) 0.0384(10) Uani 1 1 d . . . H1A H 0.3344 0.3836 0.6710 0.046 Uiso 1 1 calc R . . C2 C 0.30809(14) 0.33024(15) 0.68913(18) 0.0464(11) Uani 1 1 d . . . H2A H 0.2975 0.3421 0.7172 0.056 Uiso 1 1 calc R . . C3 C 0.31684(13) 0.27359(15) 0.63577(18) 0.0464(11) Uani 1 1 d . . . H3A H 0.3129 0.2448 0.6279 0.056 Uiso 1 1 calc R . . C4 C 0.33741(13) 0.29787(14) 0.60586(18) 0.0434(10) Uani 1 1 d . . . C5 C 0.35320(11) 0.28176(13) 0.56103(15) 0.0325(9) Uani 1 1 d . . . C6 C 0.34272(13) 0.23518(15) 0.54256(17) 0.0442(11) Uani 1 1 d . . . H6A H 0.3554 0.2292 0.5123 0.066 Uiso 1 1 calc R . . H6B H 0.3148 0.2327 0.5356 0.066 Uiso 1 1 calc R . . H6C H 0.3515 0.2151 0.5685 0.066 Uiso 1 1 calc R . . C7 C 0.42314(14) 0.29643(13) 0.48402(18) 0.0443(12) Uani 1 1 d . . . C8 C 0.43736(14) 0.27872(14) 0.43764(17) 0.0427(11) Uani 1 1 d . . . C9 C 0.41137(17) 0.25834(15) 0.40243(17) 0.0512(12) Uani 1 1 d . . . H9A H 0.3850 0.2557 0.4084 0.061 Uiso 1 1 calc R . . C10 C 0.42489(14) 0.24190(15) 0.35811(17) 0.0464(12) Uani 1 1 d . . . H10D H 0.4077 0.2277 0.3347 0.056 Uiso 1 1 calc R . . C11 C 0.46412(12) 0.24681(13) 0.34903(16) 0.0370(9) Uani 1 1 d . . . H11A H 0.4731 0.2364 0.3191 0.044 Uiso 1 1 calc R . . C12 C 0.49005(13) 0.26726(13) 0.38465(15) 0.0373(9) Uani 1 1 d . . . H12A H 0.5164 0.2702 0.3788 0.045 Uiso 1 1 calc R . . C13 C 0.47636(13) 0.28319(14) 0.42888(17) 0.0419(10) Uani 1 1 d . . . H13A H 0.4935 0.2969 0.4527 0.050 Uiso 1 1 calc R . . C14 C 0.48737(13) 0.33237(15) 0.60360(17) 0.0436(11) Uani 1 1 d . . . H14A H 0.4917 0.3608 0.5954 0.052 Uiso 1 1 calc R . . C15 C 0.50257(12) 0.31487(13) 0.65063(17) 0.0384(10) Uani 1 1 d . . . H15A H 0.5165 0.3320 0.6746 0.046 Uiso 1 1 calc R . . C16 C 0.49643(14) 0.27155(16) 0.66062(19) 0.0495(12) Uani 1 1 d . . . H16A H 0.5059 0.2596 0.6914 0.059 Uiso 1 1 calc R . . C17 C 0.47640(13) 0.24735(15) 0.62471(15) 0.0406(10) Uani 1 1 d . . . H17A H 0.4742 0.2182 0.6306 0.049 Uiso 1 1 calc R . . C18 C 0.45970(12) 0.26310(15) 0.58141(17) 0.0409(10) Uani 1 1 d . . . H18A H 0.4443 0.2458 0.5592 0.049 Uiso 1 1 calc R . . C19 C 0.46558(12) 0.30528(12) 0.57013(15) 0.0330(9) Uani 1 1 d . . . C20 C 0.45006(13) 0.32275(15) 0.51992(17) 0.0437(10) Uani 1 1 d . . . C21 C 0.46748(12) 0.39810(13) 0.43320(17) 0.0386(10) Uani 1 1 d . . . C22 C 0.51083(13) 0.39735(15) 0.44524(17) 0.0442(11) Uani 1 1 d . . . H22A H 0.5168 0.3855 0.4784 0.066 Uiso 1 1 calc R . . H22B H 0.5209 0.4260 0.4444 0.066 Uiso 1 1 calc R . . H22C H 0.5227 0.3801 0.4207 0.066 Uiso 1 1 calc R . . C23 C 0.45014(12) 0.41503(12) 0.38418(15) 0.0326(9) Uani 1 1 d . . . C24 C 0.47475(13) 0.43062(15) 0.35172(17) 0.0426(10) Uani 1 1 d . . . H24A H 0.5017 0.4302 0.3600 0.051 Uiso 1 1 calc R . . C25 C 0.42168(16) 0.44722(16) 0.29529(17) 0.0513(12) Uani 1 1 d . . . H25A H 0.4107 0.4592 0.2652 0.062 Uiso 1 1 calc R . . C26 C 0.39746(13) 0.42821(14) 0.33124(17) 0.0422(11) Uani 1 1 d . . . H26A H 0.3706 0.4260 0.3223 0.051 Uiso 1 1 calc R . . C27 C 0.34887(14) 0.31998(17) 0.33149(19) 0.0521(12) Uani 1 1 d . . . H27A H 0.3736 0.3255 0.3207 0.062 Uiso 1 1 calc R . . C28 C 0.32001(12) 0.29449(14) 0.29988(17) 0.0399(10) Uani 1 1 d . . . H28A H 0.3268 0.2830 0.2694 0.048 Uiso 1 1 calc R . . C29 C 0.27600(13) 0.30226(15) 0.35852(17) 0.0444(11) Uani 1 1 d . . . H29A H 0.2513 0.2970 0.3695 0.053 Uiso 1 1 calc R . . C30 C 0.30358(13) 0.32558(14) 0.38967(17) 0.0423(11) Uani 1 1 d . . . C31 C 0.29163(13) 0.34315(13) 0.4387(2) 0.0489(12) Uani 1 1 d . . . C32 C 0.25265(14) 0.33038(16) 0.4577(2) 0.0518(12) Uani 1 1 d . . . H32A H 0.2495 0.3443 0.4894 0.078 Uiso 1 1 calc R . . H32B H 0.2520 0.3000 0.4623 0.078 Uiso 1 1 calc R . . H32C H 0.2317 0.3388 0.4333 0.078 Uiso 1 1 calc R . . C33 C 0.30807(12) 0.42485(15) 0.51629(17) 0.0409(10) Uani 1 1 d . . . C34 C 0.29390(12) 0.44230(13) 0.56308(14) 0.0345(9) Uani 1 1 d . . . C35 C 0.30165(15) 0.48625(15) 0.57442(17) 0.0472(11) Uani 1 1 d . . . H35A H 0.3165 0.5039 0.5551 0.057 Uiso 1 1 calc R . . C36 C 0.28418(14) 0.49989(15) 0.61842(18) 0.0454(11) Uani 1 1 d . . . H36A H 0.2875 0.5285 0.6271 0.054 Uiso 1 1 calc R . . C37 C 0.26338(14) 0.47618(15) 0.64901(18) 0.0470(11) Uani 1 1 d . . . H37A H 0.2556 0.4866 0.6796 0.056 Uiso 1 1 calc R . . C38 C 0.25406(14) 0.43449(16) 0.63178(18) 0.0467(11) Uani 1 1 d . . . H38A H 0.2367 0.4186 0.6495 0.056 Uiso 1 1 calc R . . C39 C 0.26923(12) 0.41537(12) 0.58980(14) 0.0290(8) Uani 1 1 d . . . H39A H 0.2636 0.3873 0.5801 0.035 Uiso 1 1 calc R . . C40 C 0.33951(14) 0.49115(15) 0.40284(17) 0.0451(11) Uani 1 1 d . . . H40A H 0.3657 0.4960 0.4134 0.054 Uiso 1 1 calc R . . C41 C 0.32145(13) 0.50620(15) 0.35599(17) 0.0442(11) Uani 1 1 d . . . H41A H 0.3353 0.5244 0.3361 0.053 Uiso 1 1 calc R . . C42 C 0.28378(13) 0.49429(14) 0.33959(16) 0.0402(10) Uani 1 1 d . . . H42A H 0.2743 0.5014 0.3067 0.048 Uiso 1 1 calc R . . C43 C 0.25940(14) 0.47222(15) 0.36961(17) 0.0431(10) Uani 1 1 d . . . H43A H 0.2334 0.4668 0.3582 0.052 Uiso 1 1 calc R . . C44 C 0.27535(13) 0.45753(14) 0.41965(17) 0.0418(10) Uani 1 1 d . . . H44A H 0.2607 0.4423 0.4416 0.050 Uiso 1 1 calc R . . C45 C 0.31432(14) 0.46855(16) 0.43112(18) 0.0480(12) Uani 1 1 d . . . C46 C 0.33048(14) 0.45215(16) 0.4808(2) 0.0516(13) Uani 1 1 d . . . C47 C 0.40506(11) 0.47427(12) 0.57124(16) 0.0339(9) Uani 1 1 d . . . C48 C 0.40802(12) 0.52011(14) 0.55443(17) 0.0396(10) Uani 1 1 d . . . H48A H 0.3939 0.5236 0.5218 0.059 Uiso 1 1 calc R . . H48B H 0.4351 0.5274 0.5522 0.059 Uiso 1 1 calc R . . H48C H 0.3969 0.5385 0.5786 0.059 Uiso 1 1 calc R . . C49 C 0.42303(13) 0.45858(15) 0.61864(16) 0.0418(10) Uani 1 1 d . . . C50 C 0.44270(12) 0.48596(15) 0.65318(17) 0.0412(10) Uani 1 1 d . . . H50A H 0.4449 0.5146 0.6444 0.049 Uiso 1 1 calc R . . C51 C 0.45496(13) 0.43185(14) 0.71008(18) 0.0430(11) Uani 1 1 d . . . H51A H 0.4649 0.4218 0.7416 0.052 Uiso 1 1 calc R . . C52 C 0.43620(13) 0.40402(14) 0.67452(15) 0.0384(10) Uani 1 1 d . . . H52A H 0.4340 0.3754 0.6832 0.046 Uiso 1 1 calc R . . Ag3 Ag 0.150800(10) 0.341843(12) 0.034222(13) 0.04411(9) Uani 1 1 d . . . Ag4 Ag 0.103032(10) 0.424600(10) 0.026758(13) 0.04125(8) Uani 1 1 d . . . N21 N 0.08095(11) 0.46155(14) -0.04454(16) 0.0530(11) Uani 1 1 d . . . N22 N 0.06763(10) 0.50044(11) -0.13652(13) 0.0381(8) Uani 1 1 d . . . N23 N 0.07841(11) 0.37539(13) -0.04025(15) 0.0476(10) Uani 1 1 d . . . N24 N 0.08327(11) 0.33126(12) -0.04039(16) 0.0494(10) Uani 1 1 d . . . N25 N 0.06076(11) 0.34000(11) 0.08053(17) 0.0480(10) Uani 1 1 d . . . N26 N 0.10006(11) 0.33194(12) 0.08939(13) 0.0441(9) Uani 1 1 d . . . N27 N 0.17870(10) 0.32830(12) 0.11404(14) 0.0414(9) Uani 1 1 d . . . N28 N 0.20793(11) 0.28679(11) 0.20285(14) 0.0421(9) Uani 1 1 d . . . N29 N 0.09101(12) 0.43404(12) 0.10803(14) 0.0455(9) Uani 1 1 d . . . N30 N 0.07380(11) 0.45074(12) 0.20813(14) 0.0441(9) Uani 1 1 d . . . N31 N 0.16579(11) 0.42965(12) 0.08088(15) 0.0458(9) Uani 1 1 d . . . N32 N 0.20627(11) 0.42225(13) 0.07333(15) 0.0462(9) Uani 1 1 d . . . N33 N 0.16870(10) 0.41610(10) -0.04683(11) 0.0287(7) Uani 1 1 d . . . N34 N 0.17649(11) 0.37332(13) -0.03418(14) 0.0460(9) Uani 1 1 d . . . N35 N 0.18048(12) 0.28877(12) -0.01153(14) 0.0454(9) Uani 1 1 d . . . N36 N 0.21644(11) 0.23273(12) -0.07005(13) 0.0407(8) Uani 1 1 d . . . C53 C 0.07650(16) 0.50592(19) -0.0454(2) 0.0621(14) Uani 1 1 d . . . H53A H 0.0776 0.5219 -0.0157 0.075 Uiso 1 1 calc R . . C54 C 0.07034(13) 0.52544(15) -0.09323(17) 0.0446(11) Uani 1 1 d . . . H54A H 0.0681 0.5550 -0.0958 0.053 Uiso 1 1 calc R . . C55 C 0.07132(13) 0.45889(15) -0.13454(17) 0.0435(11) Uani 1 1 d . . . H55A H 0.0689 0.4421 -0.1637 0.052 Uiso 1 1 calc R . . C56 C 0.07929(13) 0.44035(15) -0.08500(17) 0.0426(10) Uani 1 1 d . . . C57 C 0.07955(14) 0.39459(13) -0.08313(18) 0.0434(11) Uani 1 1 d . . . C58 C 0.08094(15) 0.36454(15) -0.13063(17) 0.0471(11) Uani 1 1 d . . . H58A H 0.0808 0.3352 -0.1199 0.071 Uiso 1 1 calc R . . H58B H 0.1044 0.3701 -0.1471 0.071 Uiso 1 1 calc R . . H58C H 0.0584 0.3699 -0.1539 0.071 Uiso 1 1 calc R . . C59 C 0.06811(16) 0.31243(15) -0.00231(18) 0.0501(12) Uani 1 1 d . . . C60 C 0.07348(13) 0.26431(15) -0.00465(17) 0.0435(11) Uani 1 1 d . . . C61 C 0.08723(12) 0.24245(13) -0.04552(16) 0.0362(9) Uani 1 1 d . . . H61A H 0.0928 0.2572 -0.0746 0.043 Uiso 1 1 calc R . . C62 C 0.09260(12) 0.19860(13) -0.04263(16) 0.0384(10) Uani 1 1 d . . . H62A H 0.1019 0.1840 -0.0698 0.046 Uiso 1 1 calc R . . C63 C 0.08424(13) 0.17642(15) 0.00019(17) 0.0435(11) Uani 1 1 d . . . H63A H 0.0881 0.1470 0.0019 0.052 Uiso 1 1 calc R . . C64 C 0.07011(14) 0.19803(14) 0.04070(18) 0.0453(11) Uani 1 1 d . . . H64A H 0.0641 0.1830 0.0694 0.054 Uiso 1 1 calc R . . C65 C 0.06492(12) 0.24228(13) 0.03855(17) 0.0385(10) Uani 1 1 d . . . H65A H 0.0558 0.2569 0.0659 0.046 Uiso 1 1 calc R . . C66 C -0.01248(14) 0.33176(15) -0.02675(19) 0.0485(11) Uani 1 1 d . . . H66A H 0.0042 0.3253 -0.0517 0.058 Uiso 1 1 calc R . . C67 C -0.05479(13) 0.33432(14) -0.04099(16) 0.0401(10) Uani 1 1 d . . . H67A H -0.0663 0.3269 -0.0729 0.048 Uiso 1 1 calc R . . C68 C -0.07518(13) 0.34838(15) -0.00321(17) 0.0426(11) Uani 1 1 d . . . H68A H -0.1022 0.3514 -0.0099 0.051 Uiso 1 1 calc R . . C69 C -0.05928(13) 0.35880(15) 0.04495(18) 0.0437(11) Uani 1 1 d . . . H69A H -0.0753 0.3699 0.0685 0.052 Uiso 1 1 calc R . . C70 C -0.01957(13) 0.35289(15) 0.05843(17) 0.0422(10) Uani 1 1 d . . . H70A H -0.0095 0.3588 0.0914 0.051 Uiso 1 1 calc R . . C71 C 0.00444(13) 0.33882(14) 0.02465(17) 0.0409(10) Uani 1 1 d . . . C72 C 0.04451(13) 0.33100(14) 0.03108(18) 0.0433(11) Uani 1 1 d . . . C73 C 0.11222(12) 0.32176(13) 0.13401(14) 0.0339(9) Uani 1 1 d . . . C74 C 0.08390(14) 0.31703(17) 0.1747(2) 0.0555(13) Uani 1 1 d . . . H74A H 0.0577 0.3228 0.1604 0.083 Uiso 1 1 calc R . . H74B H 0.0908 0.3369 0.2016 0.083 Uiso 1 1 calc R . . H74C H 0.0852 0.2884 0.1877 0.083 Uiso 1 1 calc R . . C75 C 0.15339(15) 0.31450(16) 0.14675(16) 0.0500(12) Uani 1 1 d . . . C76 C 0.16940(13) 0.29416(14) 0.19166(16) 0.0416(10) Uani 1 1 d . . . H76A H 0.1521 0.2853 0.2150 0.050 Uiso 1 1 calc R . . C77 C 0.23258(15) 0.30192(17) 0.16879(19) 0.0544(13) Uani 1 1 d . . . H77A H 0.2594 0.2967 0.1742 0.065 Uiso 1 1 calc R . . C78 C 0.21897(13) 0.32411(14) 0.12773(17) 0.0422(11) Uani 1 1 d . . . H78A H 0.2368 0.3371 0.1078 0.051 Uiso 1 1 calc R . . C79 C 0.05610(14) 0.43953(16) 0.11997(17) 0.0464(11) Uani 1 1 d . . . H79A H 0.0358 0.4392 0.0943 0.056 Uiso 1 1 calc R . . C80 C 0.04605(14) 0.44654(14) 0.17347(16) 0.0407(10) Uani 1 1 d . . . H80A H 0.0200 0.4478 0.1811 0.049 Uiso 1 1 calc R . . C81 C 0.11277(13) 0.44717(14) 0.19472(18) 0.0428(10) Uani 1 1 d . . . H81A H 0.1331 0.4497 0.2202 0.051 Uiso 1 1 calc R . . C82 C 0.12271(15) 0.43977(15) 0.14358(18) 0.0485(12) Uani 1 1 d . . . C83 C 0.16196(12) 0.43197(15) 0.12802(17) 0.0424(11) Uani 1 1 d . . . C84 C 0.19291(13) 0.43488(14) 0.17210(17) 0.0405(10) Uani 1 1 d . . . H84A H 0.2183 0.4296 0.1603 0.061 Uiso 1 1 calc R . . H84B H 0.1876 0.4140 0.1972 0.061 Uiso 1 1 calc R . . H84C H 0.1925 0.4629 0.1867 0.061 Uiso 1 1 calc R . . C85 C 0.21520(15) 0.42612(15) 0.02916(18) 0.0463(11) Uani 1 1 d . . . C86 C 0.25382(14) 0.41887(14) 0.01648(18) 0.0446(11) Uani 1 1 d . . . C87 C 0.28019(14) 0.40153(15) 0.05386(19) 0.0474(11) Uani 1 1 d . . . H87A H 0.2720 0.3951 0.0856 0.057 Uiso 1 1 calc R . . C88 C 0.31897(13) 0.39378(15) 0.04367(18) 0.0452(11) Uani 1 1 d . . . H88A H 0.3366 0.3823 0.0687 0.054 Uiso 1 1 calc R . . C89 C 0.33108(14) 0.40316(15) -0.00350(19) 0.0474(11) Uani 1 1 d . . . H89A H 0.3570 0.3982 -0.0101 0.057 Uiso 1 1 calc R . . C90 C 0.30488(14) 0.42002(15) -0.04134(18) 0.0475(12) Uani 1 1 d . . . H90A H 0.3131 0.4258 -0.0733 0.057 Uiso 1 1 calc R . . C91 C 0.26635(16) 0.42813(18) -0.0311(2) 0.0581(13) Uani 1 1 d . . . H91A H 0.2488 0.4398 -0.0561 0.070 Uiso 1 1 calc R . . C92 C 0.16967(13) 0.50095(14) -0.07558(16) 0.0396(10) Uani 1 1 d . . . H92A H 0.1653 0.4816 -0.1021 0.047 Uiso 1 1 calc R . . C93 C 0.16436(13) 0.54408(15) -0.08442(17) 0.0438(10) Uani 1 1 d . . . H93A H 0.1567 0.5538 -0.1169 0.053 Uiso 1 1 calc R . . C94 C 0.17050(13) 0.57300(14) -0.04471(18) 0.0416(10) Uani 1 1 d . . . H94A H 0.1667 0.6021 -0.0506 0.050 Uiso 1 1 calc R . . C95 C 0.18227(15) 0.55854(16) 0.00359(19) 0.0522(12) Uani 1 1 d . . . H95A H 0.1864 0.5780 0.0301 0.063 Uiso 1 1 calc R . . C96 C 0.18797(13) 0.51526(15) 0.01265(18) 0.0442(10) Uani 1 1 d . . . H96A H 0.1961 0.5056 0.0451 0.053 Uiso 1 1 calc R . . C97 C 0.18147(12) 0.48628(15) -0.02723(16) 0.0422(11) Uani 1 1 d . . . C98 C 0.18882(12) 0.44088(14) -0.01405(16) 0.0375(10) Uani 1 1 d . . . C99 C 0.18794(12) 0.34582(15) -0.06783(16) 0.0409(10) Uani 1 1 d . . . C100 C 0.19933(13) 0.35790(14) -0.12235(16) 0.0408(10) Uani 1 1 d . . . H10E H 0.1945 0.3878 -0.1283 0.061 Uiso 1 1 calc R . . H10F H 0.1838 0.3414 -0.1471 0.061 Uiso 1 1 calc R . . H10G H 0.2266 0.3519 -0.1249 0.061 Uiso 1 1 calc R . . C101 C 0.19364(13) 0.30177(14) -0.05375(16) 0.0386(10) Uani 1 1 d . . . C102 C 0.21085(13) 0.27368(14) -0.08168(15) 0.0384(10) Uani 1 1 d . . . H10A H 0.2198 0.2833 -0.1119 0.046 Uiso 1 1 calc R . . C103 C 0.20361(12) 0.22060(13) -0.02609(16) 0.0376(10) Uani 1 1 d . . . H10B H 0.2081 0.1927 -0.0149 0.045 Uiso 1 1 calc R . . C104 C 0.18423(13) 0.24777(14) 0.00268(16) 0.0412(10) Uani 1 1 d . . . H10C H 0.1736 0.2382 0.0319 0.049 Uiso 1 1 calc R . . Ag7 Ag 0.066239(9) 0.466840(10) 0.286901(12) 0.03761(8) Uani 1 1 d . . . Ag6 Ag 0.233554(9) 0.251167(11) 0.270812(12) 0.03977(8) Uani 1 1 d . . . Ag5 Ag 0.5000 0.520521(17) 0.7500 0.04236(11) Uani 1 2 d S . . B1 B 0.20275(15) 0.69219(17) 0.08789(19) 0.0413(11) Uani 1 1 d . . . B2 B 0.82320(15) 0.18862(15) 0.35219(19) 0.0402(11) Uani 1 1 d . . . B3 B 0.09900(16) 0.09187(17) 0.8424(2) 0.0451(12) Uani 1 1 d . . . B4 B 0.65327(15) 0.84683(14) 0.3225(2) 0.0392(11) Uani 1 1 d . . . B5 B 0.16479(15) 0.52793(17) 0.27824(19) 0.0432(12) Uani 1 1 d . . . B6 B 0.53749(15) 0.55016(14) 0.09063(19) 0.0386(11) Uani 1 1 d . . . B7 B 0.1199(4) 0.5501(4) 0.1134(5) 0.060(3) Uani 0.50 1 d P . . F11 F 0.18827(7) 0.66602(7) 0.05108(9) 0.0378(5) Uani 1 1 d . . . F12 F 0.19222(7) 0.73209(8) 0.07599(9) 0.0424(6) Uani 1 1 d . . . F13 F 0.24138(7) 0.68914(7) 0.09408(9) 0.0408(6) Uani 1 1 d . . . F14 F 0.18726(8) 0.68166(9) 0.13143(11) 0.0604(7) Uani 1 1 d . . . F21 F 0.78900(9) 0.20452(9) 0.37210(11) 0.0629(8) Uani 1 1 d . . . F22 F 0.81978(7) 0.19533(8) 0.29846(9) 0.0463(6) Uani 1 1 d . . . F23 F 0.82698(6) 0.14470(7) 0.36225(8) 0.0351(5) Uani 1 1 d . . . F24 F 0.85594(7) 0.21075(8) 0.37367(9) 0.0464(6) Uani 1 1 d . . . F31 F 0.09786(7) 0.10253(7) 0.89268(9) 0.0470(6) Uani 1 1 d . . . F32 F 0.12021(7) 0.05432(8) 0.83899(9) 0.0472(6) Uani 1 1 d . . . F33 F 0.11727(8) 0.12344(8) 0.81733(9) 0.0514(7) Uani 1 1 d . . . F34 F 0.06148(7) 0.08510(8) 0.82040(9) 0.0433(6) Uani 1 1 d . . . F41 F 0.65640(6) 0.86926(7) 0.27839(8) 0.0377(5) Uani 1 1 d . . . F42 F 0.68960(7) 0.84360(7) 0.34603(8) 0.0390(5) Uani 1 1 d . . . F43 F 0.62853(7) 0.86840(8) 0.35210(9) 0.0446(6) Uani 1 1 d . . . F44 F 0.63810(7) 0.80693(8) 0.31129(9) 0.0472(6) Uani 1 1 d . . . F51 F 0.16213(6) 0.48581(7) 0.29255(9) 0.0389(5) Uani 1 1 d . . . F52 F 0.18645(7) 0.52963(8) 0.23703(10) 0.0492(6) Uani 1 1 d . . . F53 F 0.18372(7) 0.55066(7) 0.31792(8) 0.0400(5) Uani 1 1 d . . . F54 F 0.12729(7) 0.54435(8) 0.26678(9) 0.0431(6) Uani 1 1 d . . . F61 F 0.49985(6) 0.56554(7) 0.08801(8) 0.0344(5) Uani 1 1 d . . . F62 F 0.56504(7) 0.57756(8) 0.07454(9) 0.0444(6) Uani 1 1 d . . . F63 F 0.54866(7) 0.53786(7) 0.13986(9) 0.0411(6) Uani 1 1 d . . . F64 F 0.53621(7) 0.51292(8) 0.06295(9) 0.0467(6) Uani 1 1 d . . . F71 F 0.09763(13) 0.54275(14) 0.15419(16) 0.0351(10) Uani 0.50 1 d P . . F72 F 0.15299(15) 0.52409(18) 0.1210(2) 0.0567(14) Uani 0.50 1 d P . . F73 F 0.13137(16) 0.59229(17) 0.11485(18) 0.0522(13) Uani 0.50 1 d P . . F74 F 0.09926(15) 0.53989(16) 0.07000(19) 0.0470(12) Uani 0.50 1 d P . . O1 O 0.27519(9) 0.20427(9) 0.21925(11) 0.0441(7) Uani 1 1 d . . . H1B H 0.2604 0.1881 0.2002 0.053 Uiso 1 1 d R . . H1C H 0.2903 0.1891 0.2390 0.053 Uiso 1 1 d R . . O2 O 0.3636(2) 0.1745(3) 0.2758(3) 0.069(2) Uani 0.50 1 d P . . H2B H 0.3755 0.1589 0.2557 0.082 Uiso 0.50 1 d PR . . H2D H 0.3602 0.1606 0.3027 0.082 Uiso 0.50 1 d PR . . O3 O 0.9700(2) 0.2321(2) 0.7229(3) 0.071(2) Uani 0.50 1 d P . . H3B H 0.9574 0.2192 0.7446 0.085 Uiso 0.50 1 d PR . . H3D H 0.9712 0.2586 0.7299 0.085 Uiso 0.50 1 d PR . . O4 O 0.6111(2) 0.2485(2) 0.3010(3) 0.067(2) Uani 0.50 1 d P . . H4D H 0.5870 0.2543 0.2936 0.080 Uiso 0.50 1 d PR . . H4C H 0.6240 0.2533 0.2754 0.080 Uiso 0.50 1 d PR . . O5 O 0.0617(3) 0.6282(2) 0.2222(3) 0.074(2) Uani 0.50 1 d P . . H5A H 0.0663 0.6533 0.2332 0.089 Uiso 0.50 1 d PR . . H5C H 0.0446 0.6164 0.2393 0.089 Uiso 0.50 1 d PR . . O6 O 0.5000 0.34373(17) 0.2500 0.0652(14) Uani 1 2 d S . . H6E H 0.5141 0.3506 0.2767 0.078 Uiso 0.50 1 d PR . . H6F H 0.4951 0.3171 0.2504 0.078 Uiso 0.50 1 d PR . . O7 O 0.97926(19) 0.5527(2) 0.2405(3) 0.0560(17) Uani 0.50 1 d P . . H7A H 0.9957 0.5323 0.2423 0.067 Uiso 0.50 1 d PR . . H7C H 0.9840 0.5694 0.2657 0.067 Uiso 0.50 1 d PR . . O8 O 0.2923(2) 0.6001(2) 0.7295(3) 0.0597(18) Uani 0.50 1 d P . . H8A H 0.2951 0.6185 0.7531 0.072 Uiso 0.50 1 d PR . . H8B H 0.2735 0.6074 0.7083 0.072 Uiso 0.50 1 d PR . . O9 O 0.0112(2) 0.3578(3) 0.2823(3) 0.067(2) Uani 0.50 1 d P . . H9B H -0.0109 0.3661 0.2912 0.080 Uiso 0.50 1 d PR . . H9D H 0.0134 0.3310 0.2866 0.080 Uiso 0.50 1 d PR . . O10 O 0.0582(2) 0.3911(2) 0.3271(3) 0.0654(19) Uani 0.50 1 d P . . H10K H 0.0672 0.3864 0.2986 0.078 Uiso 0.50 1 d PR . . H10H H 0.0655 0.3713 0.3477 0.078 Uiso 0.50 1 d PR . . O11 O 0.3999(2) 0.4025(2) 0.8268(3) 0.0587(18) Uani 0.50 1 d P . . H11B H 0.4119 0.4263 0.8272 0.070 Uiso 0.50 1 d PR . . H11C H 0.3887 0.3996 0.8541 0.070 Uiso 0.50 1 d PR . . O12 O 0.2411(2) 0.1260(2) 0.2052(3) 0.073(2) Uani 0.50 1 d P . . H12D H 0.2553 0.1104 0.1877 0.088 Uiso 0.50 1 d PR . . H12C H 0.2185 0.1288 0.1897 0.088 Uiso 0.50 1 d PR . . O13 O 0.6467(3) 0.5385(3) 0.2732(3) 0.093(3) Uani 0.50 1 d P . . H13B H 0.6560 0.5512 0.2484 0.112 Uiso 0.50 1 d PR . . H13C H 0.6218 0.5398 0.2700 0.112 Uiso 0.50 1 d PR . . O14 O 0.0267(3) 0.5311(3) 0.0678(4) 0.099(3) Uani 0.50 1 d P . . H14E H 0.0513 0.5314 0.0759 0.119 Uiso 0.50 1 d PR . . H14D H 0.0152 0.5169 0.0897 0.119 Uiso 0.50 1 d PR . . O15 O 0.4038(2) 0.2769(2) 0.7281(2) 0.0527(16) Uani 0.50 1 d P . . H15D H 0.4269 0.2670 0.7275 0.063 Uiso 0.50 1 d PR . . H15C H 0.3921 0.2641 0.7509 0.063 Uiso 0.50 1 d PR . . 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 0.03454(17) 0.04658(19) 0.03438(17) -0.01136(14) -0.01287(13) -0.01236(14) Ag2 0.04125(19) 0.0495(2) 0.0645(2) -0.01979(18) -0.02099(17) 0.00941(16) N1 0.044(2) 0.047(2) 0.041(2) -0.0014(17) 0.0026(17) -0.0052(17) N2 0.056(2) 0.054(3) 0.052(3) 0.003(2) -0.005(2) -0.001(2) N3 0.0348(18) 0.044(2) 0.0345(19) -0.0084(16) -0.0150(15) -0.0106(16) N4 0.042(2) 0.051(2) 0.066(3) -0.021(2) -0.023(2) 0.0083(19) N5 0.0309(17) 0.0285(17) 0.0341(18) 0.0127(14) -0.0007(14) 0.0089(13) N6 0.0341(19) 0.047(2) 0.038(2) -0.0145(16) 0.0055(15) 0.0155(16) N7 0.0354(19) 0.055(2) 0.034(2) 0.0029(17) 0.0078(15) 0.0010(17) N8 0.038(2) 0.038(2) 0.044(2) 0.0005(16) 0.0114(16) 0.0252(16) N9 0.049(2) 0.039(2) 0.0330(19) -0.0149(15) 0.0076(16) 0.0174(16) N10 0.049(2) 0.0387(19) 0.0273(18) 0.0084(14) 0.0191(15) 0.0271(16) N11 0.042(2) 0.0237(17) 0.044(2) -0.0062(14) -0.0051(16) -0.0060(14) N12 0.0384(19) 0.047(2) 0.039(2) -0.0220(17) 0.0021(16) 0.0122(16) N13 0.050(2) 0.047(2) 0.049(2) -0.0151(18) 0.0165(18) 0.0043(18) N14 0.046(2) 0.047(2) 0.042(2) 0.0209(18) 0.0070(17) -0.0165(18) N15 0.046(2) 0.041(2) 0.049(2) -0.0023(17) -0.0128(18) -0.0149(17) N16 0.049(2) 0.040(2) 0.042(2) 0.0031(17) 0.0037(17) -0.0108(17) C1 0.052(3) 0.0195(19) 0.046(3) -0.0119(17) 0.021(2) 0.0098(17) C2 0.050(3) 0.047(3) 0.043(3) 0.020(2) 0.009(2) -0.015(2) C3 0.048(3) 0.044(3) 0.044(3) 0.001(2) -0.017(2) -0.017(2) C4 0.046(3) 0.037(2) 0.046(3) 0.001(2) 0.001(2) -0.009(2) C5 0.030(2) 0.029(2) 0.038(2) -0.0193(17) -0.0016(17) 0.0134(16) C6 0.043(2) 0.056(3) 0.032(2) -0.008(2) -0.0088(19) -0.010(2) C7 0.049(3) 0.028(2) 0.052(3) -0.0172(19) -0.022(2) 0.0159(19) C8 0.051(3) 0.038(2) 0.036(2) 0.0094(19) -0.012(2) 0.000(2) C9 0.075(3) 0.038(3) 0.040(3) -0.010(2) 0.002(2) -0.010(2) C10 0.051(3) 0.045(3) 0.039(2) -0.009(2) -0.022(2) 0.016(2) C11 0.035(2) 0.040(2) 0.037(2) 0.0083(18) 0.0128(18) 0.0156(18) C12 0.041(2) 0.038(2) 0.033(2) 0.0004(18) 0.0002(18) 0.0088(18) C13 0.044(2) 0.043(2) 0.039(2) 0.0146(19) 0.0040(19) 0.018(2) C14 0.049(3) 0.044(3) 0.039(2) -0.021(2) 0.013(2) 0.004(2) C15 0.037(2) 0.032(2) 0.046(3) -0.0191(19) 0.0011(19) 0.0118(17) C16 0.046(3) 0.049(3) 0.053(3) -0.005(2) 0.005(2) 0.014(2) C17 0.049(3) 0.044(2) 0.029(2) -0.0131(19) 0.0034(19) 0.011(2) C18 0.032(2) 0.046(3) 0.045(3) 0.017(2) 0.0045(19) 0.0027(18) C19 0.035(2) 0.027(2) 0.039(2) -0.0040(17) 0.0158(17) 0.0142(16) C20 0.042(2) 0.050(3) 0.042(3) 0.002(2) 0.017(2) 0.010(2) C21 0.037(2) 0.036(2) 0.044(3) 0.0072(19) 0.0119(19) 0.0116(18) C22 0.051(3) 0.041(2) 0.039(3) 0.0123(19) -0.010(2) -0.002(2) C23 0.039(2) 0.031(2) 0.027(2) -0.0138(16) 0.0009(17) 0.0096(17) C24 0.037(2) 0.050(3) 0.041(3) -0.005(2) 0.0071(19) 0.002(2) C25 0.067(3) 0.055(3) 0.031(2) -0.020(2) 0.005(2) -0.019(2) C26 0.044(2) 0.043(2) 0.042(3) -0.007(2) 0.018(2) -0.023(2) C27 0.043(3) 0.063(3) 0.053(3) 0.009(2) 0.025(2) -0.011(2) C28 0.038(2) 0.043(2) 0.041(2) 0.0006(19) 0.0147(18) -0.0210(19) C29 0.038(2) 0.055(3) 0.038(2) -0.013(2) -0.0086(19) -0.006(2) C30 0.042(2) 0.040(2) 0.047(3) -0.015(2) 0.013(2) -0.019(2) C31 0.040(2) 0.020(2) 0.088(4) 0.013(2) 0.009(2) -0.0087(18) C32 0.054(3) 0.043(3) 0.056(3) 0.016(2) -0.010(2) 0.009(2) C33 0.033(2) 0.047(3) 0.045(3) -0.012(2) 0.0121(19) -0.0176(19) C34 0.042(2) 0.037(2) 0.0223(19) 0.0034(16) -0.0131(17) 0.0205(18) C35 0.062(3) 0.043(3) 0.037(2) -0.017(2) 0.009(2) 0.004(2) C36 0.049(3) 0.038(2) 0.049(3) -0.005(2) 0.006(2) 0.000(2) C37 0.051(3) 0.049(3) 0.039(3) -0.005(2) -0.007(2) 0.001(2) C38 0.043(3) 0.054(3) 0.044(3) -0.007(2) 0.010(2) 0.015(2) C39 0.041(2) 0.0268(19) 0.0201(18) -0.0061(15) 0.0060(16) 0.0023(16) C40 0.045(2) 0.050(3) 0.043(3) -0.014(2) 0.016(2) 0.020(2) C41 0.048(3) 0.045(3) 0.040(3) 0.019(2) 0.012(2) -0.009(2) C42 0.048(2) 0.045(2) 0.028(2) 0.0014(18) 0.0071(18) 0.000(2) C43 0.044(2) 0.049(3) 0.037(2) -0.0017(19) 0.0040(19) -0.006(2) C44 0.044(2) 0.037(2) 0.044(3) 0.0050(19) -0.003(2) -0.0028(19) C45 0.049(3) 0.049(3) 0.042(3) -0.011(2) -0.016(2) -0.013(2) C46 0.041(3) 0.050(3) 0.060(3) -0.020(2) -0.022(2) 0.011(2) C47 0.033(2) 0.028(2) 0.041(2) 0.0196(17) -0.0010(17) 0.0084(17) C48 0.036(2) 0.042(2) 0.042(2) -0.0148(19) 0.0092(18) 0.0107(18) C49 0.042(2) 0.054(3) 0.030(2) 0.007(2) 0.0099(19) 0.000(2) C50 0.038(2) 0.041(2) 0.047(3) 0.003(2) 0.0115(19) 0.0110(19) C51 0.047(2) 0.039(2) 0.045(3) -0.015(2) 0.008(2) 0.017(2) C52 0.049(2) 0.041(2) 0.026(2) 0.0082(17) 0.0115(18) 0.0131(19) Ag3 0.04462(19) 0.0488(2) 0.03852(19) 0.00022(15) 0.00075(15) -0.00570(15) Ag4 0.04493(19) 0.03408(17) 0.04346(19) 0.00373(14) -0.00408(15) -0.00138(14) N21 0.042(2) 0.067(3) 0.054(3) 0.013(2) 0.0222(19) -0.014(2) N22 0.042(2) 0.0333(19) 0.041(2) 0.0013(15) 0.0129(16) -0.0221(15) N23 0.044(2) 0.057(3) 0.040(2) -0.0112(19) -0.0089(17) -0.0087(18) N24 0.044(2) 0.039(2) 0.065(3) -0.037(2) 0.0095(19) -0.0182(17) N25 0.040(2) 0.0276(19) 0.077(3) 0.0154(18) 0.0101(19) -0.0092(15) N26 0.056(2) 0.043(2) 0.030(2) 0.0116(16) -0.0125(17) 0.0132(17) N27 0.0342(19) 0.050(2) 0.042(2) -0.0137(17) 0.0140(16) -0.0119(16) N28 0.044(2) 0.0321(19) 0.047(2) 0.0008(16) -0.0174(17) 0.0179(16) N29 0.057(2) 0.041(2) 0.039(2) -0.0151(16) 0.0085(18) 0.0101(18) N30 0.048(2) 0.038(2) 0.047(2) -0.0071(17) 0.0080(18) -0.0065(17) N31 0.045(2) 0.044(2) 0.047(2) -0.0065(17) -0.0059(18) -0.0017(17) N32 0.045(2) 0.053(2) 0.041(2) -0.0075(18) 0.0119(17) 0.0140(18) N33 0.0394(18) 0.0278(17) 0.0190(15) -0.0056(12) 0.0033(13) 0.0054(14) N34 0.047(2) 0.051(2) 0.042(2) -0.0114(17) 0.0121(17) 0.0209(18) N35 0.055(2) 0.039(2) 0.044(2) 0.0168(17) 0.0153(18) -0.0062(17) N36 0.044(2) 0.047(2) 0.0313(19) -0.0013(16) 0.0034(16) -0.0007(17) C53 0.068(3) 0.063(4) 0.052(3) -0.002(3) -0.014(3) -0.011(3) C54 0.046(3) 0.042(3) 0.046(3) 0.005(2) 0.004(2) -0.011(2) C55 0.042(2) 0.044(3) 0.043(3) -0.016(2) -0.005(2) 0.013(2) C56 0.042(2) 0.052(3) 0.032(2) -0.010(2) -0.0097(19) -0.007(2) C57 0.052(3) 0.031(2) 0.043(3) -0.0126(19) -0.021(2) 0.0133(19) C58 0.057(3) 0.043(3) 0.038(3) 0.016(2) -0.014(2) -0.001(2) C59 0.074(3) 0.034(2) 0.041(3) -0.008(2) 0.001(2) -0.006(2) C60 0.043(2) 0.047(3) 0.037(2) -0.009(2) -0.0180(19) 0.018(2) C61 0.038(2) 0.036(2) 0.036(2) 0.0098(17) 0.0082(18) 0.0123(18) C62 0.042(2) 0.036(2) 0.037(2) -0.0001(18) 0.0007(18) 0.0110(18) C63 0.046(3) 0.043(3) 0.042(3) 0.013(2) 0.002(2) 0.019(2) C64 0.051(3) 0.038(2) 0.048(3) -0.017(2) 0.010(2) 0.006(2) C65 0.038(2) 0.033(2) 0.044(2) -0.0206(19) -0.0019(19) 0.0118(17) C66 0.048(3) 0.043(3) 0.056(3) -0.002(2) 0.007(2) 0.017(2) C67 0.045(2) 0.045(2) 0.030(2) -0.0141(18) 0.0048(18) 0.0094(19) C68 0.035(2) 0.050(3) 0.043(3) 0.019(2) 0.0018(19) 0.0034(19) C69 0.040(2) 0.044(3) 0.049(3) -0.007(2) 0.017(2) 0.012(2) C70 0.039(2) 0.049(3) 0.041(2) 0.004(2) 0.0203(19) 0.013(2) C71 0.042(2) 0.038(2) 0.044(3) 0.0115(19) 0.012(2) 0.0164(19) C72 0.046(3) 0.037(2) 0.045(3) 0.012(2) -0.006(2) 0.004(2) C73 0.044(2) 0.032(2) 0.026(2) -0.0130(16) 0.0024(17) 0.0095(17) C74 0.037(3) 0.057(3) 0.073(4) -0.002(3) 0.009(2) 0.003(2) C75 0.068(3) 0.056(3) 0.027(2) -0.021(2) 0.006(2) -0.014(2) C76 0.047(3) 0.043(2) 0.037(2) -0.0095(19) 0.017(2) -0.019(2) C77 0.047(3) 0.069(3) 0.052(3) 0.015(3) 0.026(2) -0.008(2) C78 0.041(2) 0.043(2) 0.045(3) 0.007(2) 0.0116(19) -0.027(2) C79 0.041(3) 0.061(3) 0.035(2) -0.009(2) -0.008(2) -0.009(2) C80 0.046(3) 0.040(2) 0.037(2) -0.0146(19) 0.010(2) -0.0162(19) C81 0.045(3) 0.038(2) 0.047(3) 0.010(2) 0.016(2) -0.0119(19) C82 0.058(3) 0.042(3) 0.043(3) 0.016(2) -0.012(2) 0.015(2) C83 0.030(2) 0.057(3) 0.042(3) -0.017(2) 0.0156(19) -0.022(2) C84 0.041(2) 0.036(2) 0.041(2) 0.0004(18) -0.0171(19) 0.0174(18) C85 0.056(3) 0.045(3) 0.039(3) -0.016(2) 0.010(2) 0.010(2) C86 0.051(3) 0.032(2) 0.051(3) -0.0093(19) 0.007(2) -0.0039(19) C87 0.045(3) 0.046(3) 0.049(3) -0.004(2) -0.007(2) -0.003(2) C88 0.039(2) 0.049(3) 0.050(3) -0.007(2) 0.017(2) 0.013(2) C89 0.045(3) 0.048(3) 0.049(3) -0.008(2) 0.001(2) 0.002(2) C90 0.049(3) 0.050(3) 0.045(3) -0.011(2) 0.012(2) 0.023(2) C91 0.058(3) 0.063(3) 0.055(3) 0.019(3) 0.012(3) -0.004(3) C92 0.043(2) 0.046(3) 0.031(2) -0.0032(18) 0.0071(18) -0.0043(19) C93 0.047(3) 0.048(3) 0.036(2) -0.001(2) -0.001(2) -0.008(2) C94 0.043(2) 0.031(2) 0.050(3) 0.0030(19) -0.003(2) 0.0000(18) C95 0.058(3) 0.048(3) 0.047(3) -0.009(2) -0.016(2) -0.014(2) C96 0.045(3) 0.046(3) 0.041(3) 0.001(2) 0.0011(19) -0.008(2) C97 0.033(2) 0.060(3) 0.033(2) 0.019(2) -0.0030(17) 0.012(2) C98 0.030(2) 0.043(2) 0.040(2) -0.0146(19) 0.0129(18) 0.0118(18) C99 0.034(2) 0.055(3) 0.035(2) 0.004(2) 0.0108(18) 0.0011(19) C100 0.039(2) 0.041(2) 0.045(3) 0.0044(19) 0.0184(19) 0.0224(19) C101 0.043(2) 0.038(2) 0.035(2) -0.0158(18) 0.0089(19) 0.0162(19) C102 0.049(2) 0.041(2) 0.028(2) 0.0089(17) 0.0194(18) 0.026(2) C103 0.043(2) 0.028(2) 0.041(2) -0.0055(18) -0.0051(19) -0.0036(18) C104 0.041(2) 0.047(3) 0.036(2) -0.019(2) 0.0073(19) 0.013(2) Ag7 0.03348(16) 0.04260(18) 0.03589(17) 0.01710(13) -0.00237(13) 0.00957(13) Ag6 0.03644(17) 0.04378(18) 0.03991(18) -0.01472(14) 0.00807(13) 0.01325(14) Ag5 0.0375(2) 0.0563(3) 0.0344(2) 0.000 0.00993(19) 0.000 B1 0.040(3) 0.045(3) 0.041(3) -0.002(2) 0.012(2) 0.013(2) B2 0.046(3) 0.033(2) 0.043(3) 0.016(2) 0.012(2) -0.013(2) B3 0.053(3) 0.042(3) 0.042(3) 0.006(2) 0.008(2) 0.026(2) B4 0.044(3) 0.023(2) 0.048(3) -0.006(2) -0.008(2) -0.0092(19) B5 0.042(3) 0.049(3) 0.038(3) -0.025(2) 0.001(2) 0.011(2) B6 0.053(3) 0.023(2) 0.043(3) -0.0144(19) 0.023(2) 0.008(2) B7 0.063(7) 0.049(7) 0.067(8) 0.024(6) 0.004(6) -0.017(6) F11 0.0432(13) 0.0254(11) 0.0429(13) -0.0089(9) -0.0072(10) -0.0062(9) F12 0.0411(13) 0.0467(14) 0.0391(13) -0.0196(11) 0.0019(10) 0.0141(11) F13 0.0557(15) 0.0224(11) 0.0471(14) -0.0136(10) 0.0219(11) 0.0092(10) F14 0.0588(17) 0.0576(17) 0.0659(18) 0.0175(14) 0.0105(14) -0.0188(13) F21 0.0678(19) 0.0577(18) 0.0601(18) 0.0029(14) -0.0145(15) 0.0120(14) F22 0.0534(15) 0.0404(14) 0.0447(14) 0.0022(11) 0.0018(12) -0.0089(11) F23 0.0318(11) 0.0313(11) 0.0408(12) -0.0210(9) -0.0049(9) 0.0178(9) F24 0.0440(13) 0.0583(16) 0.0346(13) -0.0083(11) -0.0117(10) -0.0106(12) F31 0.0559(15) 0.0324(13) 0.0484(15) -0.0176(11) -0.0219(12) 0.0180(11) F32 0.0550(15) 0.0480(15) 0.0355(13) 0.0131(11) -0.0138(11) -0.0024(12) F33 0.0775(18) 0.0350(13) 0.0415(14) -0.0114(11) 0.0031(13) -0.0117(12) F34 0.0468(14) 0.0451(14) 0.0344(13) -0.0065(10) -0.0192(11) 0.0176(11) F41 0.0384(12) 0.0394(13) 0.0369(12) 0.0099(10) 0.0124(10) 0.0158(10) F42 0.0455(13) 0.0374(13) 0.0335(12) 0.0013(10) -0.0009(10) 0.0080(10) F43 0.0466(14) 0.0474(14) 0.0399(13) 0.0144(11) 0.0037(11) 0.0204(11) F44 0.0516(15) 0.0449(14) 0.0464(14) -0.0180(11) 0.0115(12) 0.0042(11) F51 0.0357(12) 0.0348(13) 0.0457(13) -0.0206(10) 0.0006(10) 0.0137(9) F52 0.0482(14) 0.0443(14) 0.0556(16) -0.0012(12) 0.0068(12) 0.0157(11) F53 0.0488(14) 0.0423(13) 0.0291(12) -0.0108(10) 0.0038(10) 0.0087(10) F54 0.0347(12) 0.0463(14) 0.0488(14) 0.0156(11) 0.0060(11) 0.0058(10) F61 0.0373(12) 0.0309(11) 0.0372(12) -0.0083(9) 0.0165(10) 0.0134(9) F62 0.0386(13) 0.0548(15) 0.0416(14) 0.0017(11) 0.0143(11) 0.0155(11) F63 0.0427(13) 0.0396(13) 0.0428(14) 0.0113(10) 0.0141(11) 0.0178(10) F64 0.0511(14) 0.0401(13) 0.0467(14) 0.0124(11) -0.0097(11) 0.0024(11) F71 0.042(2) 0.034(2) 0.029(2) -0.0096(18) 0.0030(19) 0.0113(19) F72 0.041(3) 0.054(3) 0.076(4) -0.002(3) 0.012(3) 0.006(2) F73 0.069(3) 0.058(3) 0.030(3) -0.022(2) 0.008(2) -0.014(3) F74 0.053(3) 0.045(3) 0.045(3) -0.007(2) 0.021(2) -0.018(2) O1 0.0488(17) 0.0439(17) 0.0380(16) -0.0193(13) -0.0071(13) 0.0182(13) O2 0.063(5) 0.083(5) 0.058(5) -0.021(4) -0.013(4) -0.008(4) O3 0.082(5) 0.054(4) 0.072(5) -0.021(4) -0.019(4) 0.020(4) O4 0.075(5) 0.064(5) 0.059(4) 0.023(4) -0.015(4) -0.005(4) O5 0.098(6) 0.058(5) 0.065(5) -0.014(4) 0.000(4) -0.020(4) O6 0.066(3) 0.065(3) 0.060(3) 0.000 -0.025(3) 0.000 O7 0.052(4) 0.059(4) 0.058(4) 0.006(3) 0.016(3) 0.018(3) O8 0.060(4) 0.068(5) 0.051(4) 0.006(3) 0.002(3) 0.010(3) O9 0.072(5) 0.073(5) 0.056(4) 0.025(4) 0.011(4) 0.021(4) O10 0.085(5) 0.058(4) 0.055(4) -0.021(3) 0.012(4) 0.007(4) O11 0.055(4) 0.051(4) 0.068(5) -0.018(3) -0.007(3) 0.017(3) O12 0.068(5) 0.072(5) 0.081(5) -0.006(4) 0.011(4) 0.022(4) O13 0.111(7) 0.095(7) 0.075(6) -0.027(5) 0.008(5) 0.016(5) O14 0.089(7) 0.113(8) 0.097(7) 0.028(6) 0.013(5) 0.015(6) O15 0.059(4) 0.048(4) 0.053(4) -0.004(3) 0.019(3) 0.013(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 N11 2.280(4) . ? Ag1 N6 2.294(3) . ? Ag1 N7 2.347(4) . ? Ag1 N9 2.372(4) . ? Ag2 N3 2.308(3) . ? Ag2 N14 2.322(4) . ? Ag2 N15 2.369(3) . ? Ag2 N1 2.380(4) . ? N1 C1 1.346(5) . ? N1 C4 1.364(6) . ? N2 C2 1.286(6) . ? N2 C3 1.407(7) . ? N2 Ag6 2.266(4) 7_556 ? N3 C5 1.290(6) . ? N3 N4 1.404(6) . ? N4 C7 1.266(7) . ? N5 C20 1.282(6) . ? N5 N6 1.426(5) . ? N6 C21 1.335(6) . ? N7 C26 1.285(6) . ? N7 C23 1.348(5) . ? N8 C25 1.309(6) . ? N8 C24 1.366(6) . ? N8 Ag5 2.344(4) 5_666 ? N9 C30 1.324(6) . ? N9 C27 1.331(6) . ? N10 C29 1.300(6) . ? N10 C28 1.322(5) . ? N10 Ag6 2.316(4) . ? N11 C31 1.259(6) . ? N11 N12 1.411(5) . ? N12 C33 1.278(6) . ? N13 C46 1.353(6) . ? N13 N14 1.380(5) . ? N14 C47 1.318(6) . ? N15 C49 1.320(6) . ? N15 C52 1.388(6) . ? N16 C50 1.327(6) . ? N16 C51 1.342(6) . ? N16 Ag5 2.399(4) . ? C1 C2 1.335(6) . ? C1 H1A 0.9300 . ? C2 H2A 0.9300 . ? C3 C4 1.337(7) . ? C3 H3A 0.9300 . ? C4 C5 1.434(6) . ? C5 C6 1.569(6) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 C8 1.465(7) . ? C7 C20 1.511(6) . ? C8 C13 1.379(6) . ? C8 C9 1.389(6) . ? C9 C10 1.394(7) . ? C9 H9A 0.9300 . ? C10 C11 1.390(6) . ? C10 H10D 0.9300 . ? C11 C12 1.395(6) . ? C11 H11A 0.9300 . ? C12 C13 1.388(6) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? C14 C19 1.396(6) . ? C14 C15 1.419(7) . ? C14 H14A 0.9300 . ? C15 C16 1.400(7) . ? C15 H15A 0.9300 . ? C16 C17 1.356(6) . ? C16 H16A 0.9300 . ? C17 C18 1.332(6) . ? C17 H17A 0.9300 . ? C18 C19 1.371(6) . ? C18 H18A 0.9300 . ? C19 C20 1.493(6) . ? C21 C23 1.479(6) . ? C21 C22 1.490(6) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C24 1.342(6) . ? C24 H24A 0.9300 . ? C25 C26 1.440(6) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C28 1.474(7) . ? C27 H27A 0.9300 . ? C28 H28A 0.9300 . ? C29 C30 1.405(6) . ? C29 H29A 0.9300 . ? C30 C31 1.497(7) . ? C31 C32 1.515(7) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.471(6) . ? C33 C46 1.522(7) . ? C34 C39 1.421(6) . ? C34 C35 1.427(6) . ? C35 C36 1.417(6) . ? C35 H35A 0.9300 . ? C36 C37 1.344(7) . ? C36 H36A 0.9300 . ? C37 C38 1.409(7) . ? C37 H37A 0.9300 . ? C38 C39 1.398(6) . ? C38 H38A 0.9300 . ? C39 H39A 0.9300 . ? C40 C45 1.381(7) . ? C40 C41 1.419(6) . ? C40 H40A 0.9300 . ? C41 C42 1.376(6) . ? C41 H41A 0.9300 . ? C42 C43 1.382(6) . ? C42 H42A 0.9300 . ? C43 C44 1.464(6) . ? C43 H43A 0.9300 . ? C44 C45 1.385(6) . ? C44 H44A 0.9300 . ? C45 C46 1.476(7) . ? C47 C49 1.437(6) . ? C47 C48 1.507(6) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C50 1.386(7) . ? C50 H50A 0.9300 . ? C51 C52 1.398(6) . ? C51 H51A 0.9300 . ? C52 H52A 0.9300 . ? Ag3 N27 2.285(4) . ? Ag3 N34 2.297(4) . ? Ag3 N35 2.335(4) . ? Ag3 N26 2.377(4) . ? Ag3 Ag4 3.0583(7) . ? Ag4 N29 2.242(4) . ? Ag4 N21 2.287(4) . ? Ag4 N23 2.445(4) . ? Ag4 N31 2.485(4) . ? N21 C56 1.257(6) . ? N21 C53 1.396(7) . ? N22 C55 1.306(6) . ? N22 C54 1.384(6) . ? N22 Ag7 2.267(4) 6_565 ? N23 C57 1.287(6) . ? N23 N24 1.390(6) . ? N24 C59 1.310(6) . ? N25 N26 1.368(5) . ? N25 C72 1.407(6) . ? N26 C73 1.260(5) . ? N27 C75 1.344(6) . ? N27 C78 1.401(6) . ? N28 C76 1.346(6) . ? N28 C77 1.368(6) . ? N28 Ag6 2.233(3) . ? N29 C79 1.271(6) . ? N29 C82 1.387(6) . ? N30 C80 1.271(6) . ? N30 C81 1.411(6) . ? N30 Ag7 2.180(4) . ? N31 C83 1.267(6) . ? N31 N32 1.433(5) . ? N32 C85 1.238(6) . ? N33 C98 1.315(5) . ? N33 N34 1.400(5) . ? N34 C99 1.320(6) . ? N35 C101 1.303(6) . ? N35 C104 1.340(6) . ? N36 C102 1.327(6) . ? N36 C103 1.332(6) . ? C53 C54 1.405(7) . ? C53 H53A 0.9300 . ? C54 H54A 0.9300 . ? C55 C56 1.439(7) . ? C55 H55A 0.9300 . ? C56 C57 1.432(6) . ? C57 C58 1.573(6) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 C72 1.373(7) . ? C59 C60 1.518(6) . ? C60 C65 1.386(7) . ? C60 C61 1.393(6) . ? C61 C62 1.385(6) . ? C61 H61A 0.9300 . ? C62 C63 1.378(6) . ? C62 H62A 0.9300 . ? C63 C64 1.387(6) . ? C63 H63A 0.9300 . ? C64 C65 1.396(6) . ? C64 H64A 0.9300 . ? C65 H65A 0.9300 . ? C66 C71 1.451(7) . ? C66 C67 1.467(6) . ? C66 H66A 0.9300 . ? C67 C68 1.339(6) . ? C67 H67A 0.9300 . ? C68 C69 1.383(7) . ? C68 H68A 0.9300 . ? C69 C70 1.387(6) . ? C69 H69A 0.9300 . ? C70 C71 1.337(6) . ? C70 H70A 0.9300 . ? C71 C72 1.388(6) . ? C73 C75 1.438(7) . ? C73 C74 1.512(6) . ? C74 H74A 0.9600 . ? C74 H74B 0.9600 . ? C74 H74C 0.9600 . ? C75 C76 1.418(7) . ? C76 H76A 0.9300 . ? C77 C78 1.340(7) . ? C77 H77A 0.9300 . ? C78 H78A 0.9300 . ? C79 C80 1.500(6) . ? C79 H79A 0.9300 . ? C80 H80A 0.9300 . ? C81 C82 1.441(7) . ? C81 H81A 0.9300 . ? C82 C83 1.456(7) . ? C83 C84 1.512(6) . ? C84 H84A 0.9600 . ? C84 H84B 0.9600 . ? C84 H84C 0.9600 . ? C85 C86 1.407(7) . ? C85 C98 1.471(7) . ? C86 C87 1.392(7) . ? C86 C91 1.393(7) . ? C87 C88 1.395(6) . ? C87 H87A 0.9300 . ? C88 C89 1.378(7) . ? C88 H88A 0.9300 . ? C89 C90 1.391(7) . ? C89 H89A 0.9300 . ? C90 C91 1.390(7) . ? C90 H90A 0.9300 . ? C91 H91A 0.9300 . ? C92 C93 1.378(6) . ? C92 C97 1.388(6) . ? C92 H92A 0.9300 . ? C93 C94 1.389(6) . ? C93 H93A 0.9300 . ? C94 C95 1.384(7) . ? C94 H94A 0.9300 . ? C95 C96 1.386(7) . ? C95 H95A 0.9300 . ? C96 C97 1.395(7) . ? C96 H96A 0.9300 . ? C97 C98 1.479(6) . ? C99 C101 1.436(6) . ? C99 C100 1.571(6) . ? C100 H10E 0.9600 . ? C100 H10F 0.9600 . ? C100 H10G 0.9600 . ? C101 C102 1.318(5) . ? C102 H10A 0.9300 . ? C103 C104 1.350(6) . ? C103 H10B 0.9300 . ? C104 H10C 0.9300 . ? Ag7 N22 2.267(4) 6_566 ? Ag6 N2 2.266(4) 7_556 ? Ag6 O1 2.521(3) . ? Ag5 N8 2.344(4) 6_566 ? Ag5 N8 2.344(4) 5_666 ? Ag5 N16 2.399(4) 2_656 ? B1 F13 1.321(6) . ? B1 F12 1.329(6) . ? B1 F11 1.336(6) . ? B1 F14 1.348(6) . ? B2 F24 1.397(5) . ? B2 F23 1.404(5) . ? B2 F21 1.412(6) . ? B2 F22 1.432(5) . ? B3 F33 1.369(6) . ? B3 F31 1.374(6) . ? B3 F34 1.381(6) . ? B3 F32 1.387(5) . ? B4 F42 1.347(5) . ? B4 F41 1.373(6) . ? B4 F44 1.374(5) . ? B4 F43 1.376(6) . ? B5 F52 1.368(6) . ? B5 F51 1.376(6) . ? B5 F53 1.384(5) . ? B5 F54 1.391(5) . ? B6 F62 1.367(6) . ? B6 F61 1.370(5) . ? B6 F64 1.375(5) . ? B6 F63 1.382(6) . ? B7 F74 1.336(14) . ? B7 F73 1.377(13) . ? B7 F71 1.391(13) . ? B7 F72 1.393(14) . ? O1 H1B 0.8500 . ? O1 H1C 0.8501 . ? O2 H2B 0.8498 . ? O2 H2D 0.8502 . ? O3 H3B 0.8499 . ? O3 H3D 0.8499 . ? O4 H4D 0.8500 . ? O4 H4C 0.8500 . ? O5 H5A 0.8500 . ? O5 H5C 0.8502 . ? O6 H6E 0.8499 . ? O6 H6F 0.8501 . ? O7 O7 1.465(13) 2_755 ? O7 H7A 0.8501 . ? O7 H7C 0.8503 . ? O8 H8A 0.8502 . ? O8 H8B 0.8500 . ? O9 O9 1.812(14) 2 ? O9 H9B 0.8499 . ? O9 H9D 0.8499 . ? O10 H10K 0.8502 . ? O10 H10H 0.8500 . ? O11 H11B 0.8500 . ? O11 H11C 0.8499 . ? O12 H12D 0.8501 . ? O12 H12C 0.8498 . ? O13 H13B 0.8500 . ? O13 H13C 0.8500 . ? O14 H14E 0.8501 . ? O14 H14D 0.8503 . ? O15 H15D 0.8500 . ? O15 H15C 0.8501 . ? 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 N11 Ag1 N6 145.78(13) . . ? N11 Ag1 N7 140.72(13) . . ? N6 Ag1 N7 70.92(13) . . ? N11 Ag1 N9 70.36(12) . . ? N6 Ag1 N9 130.54(12) . . ? N7 Ag1 N9 95.34(13) . . ? N3 Ag2 N14 147.07(13) . . ? N3 Ag2 N15 140.99(13) . . ? N14 Ag2 N15 69.27(13) . . ? N3 Ag2 N1 70.94(13) . . ? N14 Ag2 N1 128.50(14) . . ? N15 Ag2 N1 96.69(13) . . ? C1 N1 C4 120.4(4) . . ? C1 N1 Ag2 126.8(3) . . ? C4 N1 Ag2 112.8(3) . . ? C2 N2 C3 117.2(4) . . ? C2 N2 Ag6 122.0(4) . 7_556 ? C3 N2 Ag6 120.7(3) . 7_556 ? C5 N3 N4 112.6(3) . . ? C5 N3 Ag2 118.2(3) . . ? N4 N3 Ag2 128.8(3) . . ? C7 N4 N3 114.6(4) . . ? C20 N5 N6 116.9(4) . . ? C21 N6 N5 114.8(3) . . ? C21 N6 Ag1 119.4(3) . . ? N5 N6 Ag1 124.7(3) . . ? C26 N7 C23 115.6(4) . . ? C26 N7 Ag1 128.4(3) . . ? C23 N7 Ag1 115.4(3) . . ? C25 N8 C24 119.6(4) . . ? C25 N8 Ag5 118.7(3) . 5_666 ? C24 N8 Ag5 121.6(3) . 5_666 ? C30 N9 C27 118.2(4) . . ? C30 N9 Ag1 113.6(3) . . ? C27 N9 Ag1 128.3(3) . . ? C29 N10 C28 119.1(4) . . ? C29 N10 Ag6 113.9(3) . . ? C28 N10 Ag6 126.9(3) . . ? C31 N11 N12 111.6(4) . . ? C31 N11 Ag1 120.4(3) . . ? N12 N11 Ag1 126.8(2) . . ? C33 N12 N11 117.0(4) . . ? C46 N13 N14 116.7(4) . . ? C47 N14 N13 117.7(3) . . ? C47 N14 Ag2 117.7(3) . . ? N13 N14 Ag2 122.5(3) . . ? C49 N15 C52 114.6(4) . . ? C49 N15 Ag2 117.0(3) . . ? C52 N15 Ag2 127.9(3) . . ? C50 N16 C51 117.5(4) . . ? C50 N16 Ag5 120.5(3) . . ? C51 N16 Ag5 121.4(3) . . ? C2 C1 N1 119.4(4) . . ? C2 C1 H1A 120.3 . . ? N1 C1 H1A 120.3 . . ? N2 C2 C1 123.6(5) . . ? N2 C2 H2A 118.2 . . ? C1 C2 H2A 118.2 . . ? C4 C3 N2 121.4(4) . . ? C4 C3 H3A 119.3 . . ? N2 C3 H3A 119.3 . . ? C3 C4 N1 117.9(4) . . ? C3 C4 C5 122.8(4) . . ? N1 C4 C5 119.2(4) . . ? N3 C5 C4 118.7(4) . . ? N3 C5 C6 121.9(4) . . ? C4 C5 C6 119.5(4) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N4 C7 C8 117.1(4) . . ? N4 C7 C20 122.4(4) . . ? C8 C7 C20 120.4(4) . . ? C13 C8 C9 120.5(5) . . ? C13 C8 C7 119.6(4) . . ? C9 C8 C7 119.8(4) . . ? C8 C9 C10 119.7(5) . . ? C8 C9 H9A 120.1 . . ? C10 C9 H9A 120.1 . . ? C11 C10 C9 119.7(4) . . ? C11 C10 H10D 120.1 . . ? C9 C10 H10D 120.1 . . ? C10 C11 C12 120.1(4) . . ? C10 C11 H11A 119.9 . . ? C12 C11 H11A 119.9 . . ? C13 C12 C11 119.7(4) . . ? C13 C12 H12A 120.2 . . ? C11 C12 H12A 120.2 . . ? C8 C13 C12 120.2(4) . . ? C8 C13 H13A 119.9 . . ? C12 C13 H13A 119.9 . . ? C19 C14 C15 117.4(4) . . ? C19 C14 H14A 121.3 . . ? C15 C14 H14A 121.3 . . ? C16 C15 C14 119.3(4) . . ? C16 C15 H15A 120.3 . . ? C14 C15 H15A 120.3 . . ? C17 C16 C15 118.9(5) . . ? C17 C16 H16A 120.6 . . ? C15 C16 H16A 120.6 . . ? C18 C17 C16 123.5(5) . . ? C18 C17 H17A 118.2 . . ? C16 C17 H17A 118.2 . . ? C17 C18 C19 118.9(4) . . ? C17 C18 H18A 120.6 . . ? C19 C18 H18A 120.6 . . ? C18 C19 C14 121.7(4) . . ? C18 C19 C20 119.9(4) . . ? C14 C19 C20 118.3(4) . . ? N5 C20 C19 119.1(4) . . ? N5 C20 C7 119.9(4) . . ? C19 C20 C7 120.9(4) . . ? N6 C21 C23 115.0(4) . . ? N6 C21 C22 122.8(4) . . ? C23 C21 C22 120.9(4) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 N7 124.0(4) . . ? C24 C23 C21 117.7(4) . . ? N7 C23 C21 118.3(4) . . ? C23 C24 N8 119.2(4) . . ? C23 C24 H24A 120.4 . . ? N8 C24 H24A 120.4 . . ? N8 C25 C26 117.6(5) . . ? N8 C25 H25A 121.2 . . ? C26 C25 H25A 121.2 . . ? N7 C26 C25 123.7(4) . . ? N7 C26 H26A 118.1 . . ? C25 C26 H26A 118.1 . . ? N9 C27 C28 118.8(4) . . ? N9 C27 H27A 120.6 . . ? C28 C27 H27A 120.6 . . ? N10 C28 C27 120.4(4) . . ? N10 C28 H28A 119.8 . . ? C27 C28 H28A 119.8 . . ? N10 C29 C30 121.0(4) . . ? N10 C29 H29A 119.5 . . ? C30 C29 H29A 119.5 . . ? N9 C30 C29 122.4(4) . . ? N9 C30 C31 118.7(4) . . ? C29 C30 C31 118.8(4) . . ? N11 C31 C30 115.6(4) . . ? N11 C31 C32 124.4(5) . . ? C30 C31 C32 120.0(4) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N12 C33 C34 118.3(4) . . ? N12 C33 C46 119.8(4) . . ? C34 C33 C46 121.9(4) . . ? C39 C34 C35 125.0(4) . . ? C39 C34 C33 116.6(4) . . ? C35 C34 C33 117.8(4) . . ? C36 C35 C34 112.3(4) . . ? C36 C35 H35A 123.8 . . ? C34 C35 H35A 123.8 . . ? C37 C36 C35 127.4(5) . . ? C37 C36 H36A 116.3 . . ? C35 C36 H36A 116.3 . . ? C36 C37 C38 115.6(4) . . ? C36 C37 H37A 122.2 . . ? C38 C37 H37A 122.2 . . ? C39 C38 C37 124.3(5) . . ? C39 C38 H38A 117.8 . . ? C37 C38 H38A 117.8 . . ? C38 C39 C34 114.6(4) . . ? C38 C39 H39A 122.7 . . ? C34 C39 H39A 122.7 . . ? C45 C40 C41 113.4(4) . . ? C45 C40 H40A 123.3 . . ? C41 C40 H40A 123.3 . . ? C42 C41 C40 121.0(4) . . ? C42 C41 H41A 119.5 . . ? C40 C41 H41A 119.5 . . ? C41 C42 C43 123.1(4) . . ? C41 C42 H42A 118.4 . . ? C43 C42 H42A 118.4 . . ? C42 C43 C44 118.6(4) . . ? C42 C43 H43A 120.7 . . ? C44 C43 H43A 120.7 . . ? C45 C44 C43 113.6(4) . . ? C45 C44 H44A 123.2 . . ? C43 C44 H44A 123.2 . . ? C40 C45 C44 129.8(4) . . ? C40 C45 C46 117.2(4) . . ? C44 C45 C46 113.1(5) . . ? N13 C46 C45 116.9(5) . . ? N13 C46 C33 118.1(4) . . ? C45 C46 C33 125.0(4) . . ? N14 C47 C49 118.3(4) . . ? N14 C47 C48 118.3(3) . . ? C49 C47 C48 123.2(4) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N15 C49 C50 122.1(4) . . ? N15 C49 C47 117.0(4) . . ? C50 C49 C47 121.0(4) . . ? N16 C50 C49 123.2(4) . . ? N16 C50 H50A 118.4 . . ? C49 C50 H50A 118.4 . . ? N16 C51 C52 119.3(4) . . ? N16 C51 H51A 120.4 . . ? C52 C51 H51A 120.4 . . ? N15 C52 C51 123.2(4) . . ? N15 C52 H52A 118.4 . . ? C51 C52 H52A 118.4 . . ? N27 Ag3 N34 130.57(13) . . ? N27 Ag3 N35 100.45(13) . . ? N34 Ag3 N35 71.69(12) . . ? N27 Ag3 N26 71.24(12) . . ? N34 Ag3 N26 152.25(12) . . ? N35 Ag3 N26 126.56(13) . . ? N27 Ag3 Ag4 113.38(9) . . ? N34 Ag3 Ag4 79.80(9) . . ? N35 Ag3 Ag4 145.15(9) . . ? N26 Ag3 Ag4 74.77(8) . . ? N29 Ag4 N21 130.59(15) . . ? N29 Ag4 N23 134.38(14) . . ? N21 Ag4 N23 69.47(15) . . ? N29 Ag4 N31 69.89(14) . . ? N21 Ag4 N31 130.85(13) . . ? N23 Ag4 N31 133.44(13) . . ? N29 Ag4 Ag3 100.86(10) . . ? N21 Ag4 Ag3 128.27(12) . . ? N23 Ag4 Ag3 70.37(10) . . ? N31 Ag4 Ag3 65.51(9) . . ? C56 N21 C53 120.9(4) . . ? C56 N21 Ag4 115.1(4) . . ? C53 N21 Ag4 123.0(3) . . ? C55 N22 C54 122.0(4) . . ? C55 N22 Ag7 118.7(3) . 6_565 ? C54 N22 Ag7 118.7(3) . 6_565 ? C57 N23 N24 116.7(4) . . ? C57 N23 Ag4 108.2(3) . . ? N24 N23 Ag4 126.4(3) . . ? C59 N24 N23 112.9(4) . . ? N26 N25 C72 115.5(4) . . ? C73 N26 N25 116.8(4) . . ? C73 N26 Ag3 114.0(3) . . ? N25 N26 Ag3 128.8(3) . . ? C75 N27 C78 118.3(4) . . ? C75 N27 Ag3 114.4(3) . . ? C78 N27 Ag3 125.7(3) . . ? C76 N28 C77 116.1(4) . . ? C76 N28 Ag6 125.1(3) . . ? C77 N28 Ag6 118.8(3) . . ? C79 N29 C82 120.7(4) . . ? C79 N29 Ag4 120.4(3) . . ? C82 N29 Ag4 118.2(3) . . ? C80 N30 C81 118.3(4) . . ? C80 N30 Ag7 125.0(3) . . ? C81 N30 Ag7 116.6(3) . . ? C83 N31 N32 109.0(4) . . ? C83 N31 Ag4 114.6(3) . . ? N32 N31 Ag4 135.0(3) . . ? C85 N32 N31 115.6(4) . . ? C98 N33 N34 109.1(3) . . ? C99 N34 N33 121.5(4) . . ? C99 N34 Ag3 113.9(3) . . ? N33 N34 Ag3 121.4(2) . . ? C101 N35 C104 120.5(4) . . ? C101 N35 Ag3 114.7(3) . . ? C104 N35 Ag3 124.8(3) . . ? C102 N36 C103 115.2(4) . . ? N21 C53 C54 117.0(5) . . ? N21 C53 H53A 121.5 . . ? C54 C53 H53A 121.5 . . ? N22 C54 C53 119.6(4) . . ? N22 C54 H54A 120.2 . . ? C53 C54 H54A 120.2 . . ? N22 C55 C56 116.6(4) . . ? N22 C55 H55A 121.7 . . ? C56 C55 H55A 121.7 . . ? N21 C56 C57 119.9(4) . . ? N21 C56 C55 123.7(4) . . ? C57 C56 C55 115.7(4) . . ? N23 C57 C56 119.8(4) . . ? N23 C57 C58 115.5(4) . . ? C56 C57 C58 124.8(4) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? N24 C59 C72 126.5(4) . . ? N24 C59 C60 111.0(4) . . ? C72 C59 C60 121.7(4) . . ? C65 C60 C61 120.2(4) . . ? C65 C60 C59 115.1(4) . . ? C61 C60 C59 124.6(4) . . ? C62 C61 C60 119.6(4) . . ? C62 C61 H61A 120.2 . . ? C60 C61 H61A 120.2 . . ? C63 C62 C61 120.6(4) . . ? C63 C62 H62A 119.7 . . ? C61 C62 H62A 119.7 . . ? C62 C63 C64 119.9(4) . . ? C62 C63 H63A 120.0 . . ? C64 C63 H63A 120.0 . . ? C63 C64 C65 120.2(5) . . ? C63 C64 H64A 119.9 . . ? C65 C64 H64A 119.9 . . ? C60 C65 C64 119.5(4) . . ? C60 C65 H65A 120.3 . . ? C64 C65 H65A 120.3 . . ? C71 C66 C67 122.8(4) . . ? C71 C66 H66A 118.6 . . ? C67 C66 H66A 118.6 . . ? C68 C67 C66 112.9(4) . . ? C68 C67 H67A 123.6 . . ? C66 C67 H67A 123.6 . . ? C67 C68 C69 125.2(4) . . ? C67 C68 H68A 117.4 . . ? C69 C68 H68A 117.4 . . ? C68 C69 C70 120.5(4) . . ? C68 C69 H69A 119.7 . . ? C70 C69 H69A 119.7 . . ? C71 C70 C69 120.9(5) . . ? C71 C70 H70A 119.5 . . ? C69 C70 H70A 119.5 . . ? C70 C71 C72 129.1(5) . . ? C70 C71 C66 117.2(4) . . ? C72 C71 C66 113.7(4) . . ? C59 C72 C71 128.4(5) . . ? C59 C72 N25 118.3(4) . . ? C71 C72 N25 112.9(4) . . ? N26 C73 C75 120.1(4) . . ? N26 C73 C74 120.6(4) . . ? C75 C73 C74 119.3(4) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? N27 C75 C76 117.3(5) . . ? N27 C75 C73 117.9(4) . . ? C76 C75 C73 124.8(4) . . ? N28 C76 C75 124.4(4) . . ? N28 C76 H76A 117.8 . . ? C75 C76 H76A 117.8 . . ? C78 C77 N28 121.5(5) . . ? C78 C77 H77A 119.3 . . ? N28 C77 H77A 119.3 . . ? C77 C78 N27 121.8(4) . . ? C77 C78 H78A 119.1 . . ? N27 C78 H78A 119.1 . . ? N29 C79 C80 123.1(4) . . ? N29 C79 H79A 118.4 . . ? C80 C79 H79A 118.4 . . ? N30 C80 C79 118.8(4) . . ? N30 C80 H80A 120.6 . . ? C79 C80 H80A 120.6 . . ? N30 C81 C82 123.3(4) . . ? N30 C81 H81A 118.3 . . ? C82 C81 H81A 118.3 . . ? N29 C82 C81 115.2(4) . . ? N29 C82 C83 118.2(4) . . ? C81 C82 C83 125.9(4) . . ? N31 C83 C82 117.4(4) . . ? N31 C83 C84 129.8(4) . . ? C82 C83 C84 112.0(4) . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? N32 C85 C86 121.2(5) . . ? N32 C85 C98 125.6(4) . . ? C86 C85 C98 113.1(4) . . ? C87 C86 C91 119.6(5) . . ? C87 C86 C85 117.3(5) . . ? C91 C86 C85 123.1(5) . . ? C86 C87 C88 120.0(5) . . ? C86 C87 H87A 120.0 . . ? C88 C87 H87A 120.0 . . ? C89 C88 C87 119.9(5) . . ? C89 C88 H88A 120.0 . . ? C87 C88 H88A 120.0 . . ? C88 C89 C90 120.6(5) . . ? C88 C89 H89A 119.7 . . ? C90 C89 H89A 119.7 . . ? C91 C90 C89 119.5(5) . . ? C91 C90 H90A 120.2 . . ? C89 C90 H90A 120.2 . . ? C90 C91 C86 120.3(5) . . ? C90 C91 H91A 119.8 . . ? C86 C91 H91A 119.8 . . ? C93 C92 C97 120.3(4) . . ? C93 C92 H92A 119.9 . . ? C97 C92 H92A 119.9 . . ? C92 C93 C94 120.0(4) . . ? C92 C93 H93A 120.0 . . ? C94 C93 H93A 120.0 . . ? C95 C94 C93 120.0(4) . . ? C95 C94 H94A 120.0 . . ? C93 C94 H94A 120.0 . . ? C94 C95 C96 120.3(4) . . ? C94 C95 H95A 119.8 . . ? C96 C95 H95A 119.8 . . ? C95 C96 C97 119.5(4) . . ? C95 C96 H96A 120.2 . . ? C97 C96 H96A 120.2 . . ? C92 C97 C96 119.9(4) . . ? C92 C97 C98 124.5(4) . . ? C96 C97 C98 115.6(4) . . ? N33 C98 C85 125.6(4) . . ? N33 C98 C97 109.9(4) . . ? C85 C98 C97 124.5(4) . . ? N34 C99 C101 119.4(4) . . ? N34 C99 C100 124.9(4) . . ? C101 C99 C100 115.5(4) . . ? C99 C100 H10E 109.5 . . ? C99 C100 H10F 109.5 . . ? H10E C100 H10F 109.5 . . ? C99 C100 H10G 109.5 . . ? H10E C100 H10G 109.5 . . ? H10F C100 H10G 109.5 . . ? N35 C101 C102 118.3(4) . . ? N35 C101 C99 118.2(4) . . ? C102 C101 C99 123.5(4) . . ? C101 C102 N36 125.2(4) . . ? C101 C102 H10A 117.4 . . ? N36 C102 H10A 117.4 . . ? N36 C103 C104 121.7(4) . . ? N36 C103 H10B 119.2 . . ? C104 C103 H10B 119.2 . . ? N35 C104 C103 119.0(4) . . ? N35 C104 H10C 120.5 . . ? C103 C104 H10C 120.5 . . ? N30 Ag7 N22 164.43(14) . 6_566 ? N28 Ag6 N2 124.89(15) . 7_556 ? N28 Ag6 N10 112.65(13) . . ? N2 Ag6 N10 113.51(13) 7_556 . ? N28 Ag6 O1 93.22(10) . . ? N2 Ag6 O1 109.06(12) 7_556 . ? N10 Ag6 O1 97.16(8) . . ? N8 Ag5 N8 128.75(16) 6_566 5_666 ? N8 Ag5 N16 104.67(13) 6_566 2_656 ? N8 Ag5 N16 106.22(12) 5_666 2_656 ? N8 Ag5 N16 106.22(12) 6_566 . ? N8 Ag5 N16 104.67(13) 5_666 . ? N16 Ag5 N16 103.99(19) 2_656 . ? F13 B1 F12 110.2(4) . . ? F13 B1 F11 110.7(4) . . ? F12 B1 F11 109.0(4) . . ? F13 B1 F14 109.6(4) . . ? F12 B1 F14 108.3(4) . . ? F11 B1 F14 109.0(4) . . ? F24 B2 F23 110.5(4) . . ? F24 B2 F21 109.5(4) . . ? F23 B2 F21 109.9(3) . . ? F24 B2 F22 109.2(3) . . ? F23 B2 F22 109.3(4) . . ? F21 B2 F22 108.4(4) . . ? F33 B3 F31 110.2(4) . . ? F33 B3 F34 110.5(4) . . ? F31 B3 F34 110.3(4) . . ? F33 B3 F32 108.5(4) . . ? F31 B3 F32 109.0(4) . . ? F34 B3 F32 108.4(4) . . ? F42 B4 F41 107.4(4) . . ? F42 B4 F44 110.4(4) . . ? F41 B4 F44 109.6(4) . . ? F42 B4 F43 111.1(4) . . ? F41 B4 F43 109.1(3) . . ? F44 B4 F43 109.2(4) . . ? F52 B5 F51 108.0(3) . . ? F52 B5 F53 109.6(4) . . ? F51 B5 F53 108.7(4) . . ? F52 B5 F54 111.2(4) . . ? F51 B5 F54 109.5(4) . . ? F53 B5 F54 109.9(3) . . ? F62 B6 F61 115.6(4) . . ? F62 B6 F64 111.0(3) . . ? F61 B6 F64 106.4(4) . . ? F62 B6 F63 108.9(4) . . ? F61 B6 F63 109.4(3) . . ? F64 B6 F63 105.1(3) . . ? F74 B7 F73 112.4(9) . . ? F74 B7 F71 110.1(9) . . ? F73 B7 F71 107.9(10) . . ? F74 B7 F72 110.5(11) . . ? F73 B7 F72 109.3(9) . . ? F71 B7 F72 106.4(8) . . ? Ag6 O1 H1B 109.4 . . ? Ag6 O1 H1C 109.6 . . ? H1B O1 H1C 109.5 . . ? H2B O2 H2D 109.5 . . ? H3B O3 H3D 109.5 . . ? H4D O4 H4C 109.5 . . ? H5A O5 H5C 109.5 . . ? H6E O6 H6F 109.5 . . ? O7 O7 H7A 50.4 2_755 . ? O7 O7 H7C 67.3 2_755 . ? H7A O7 H7C 109.5 . . ? H8A O8 H8B 109.5 . . ? O9 O9 H9B 86.9 2 . ? O9 O9 H9D 98.8 2 . ? H9B O9 H9D 109.5 . . ? H10K O10 H10H 109.5 . . ? H11B O11 H11C 109.5 . . ? H12D O12 H12C 109.5 . . ? H13B O13 H13C 109.5 . . ? H14E O14 H14D 109.5 . . ? H15D O15 H15C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.354 _refine_diff_density_min -0.539 _refine_diff_density_rms 0.068 # Attachment 'compund4.cif' data_sad _database_code_depnum_ccdc_archive 'CCDC 644975' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H55 Ag3 Cl3 N17 O11' _chemical_formula_weight 1572.13 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2236(9) _cell_length_b 16.9938(16) _cell_length_c 21.688(2) _cell_angle_alpha 104.7820(15) _cell_angle_beta 96.0280(18) _cell_angle_gamma 100.117(2) _cell_volume 3195.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6384 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 26.13 _exptl_crystal_description block _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1580 _exptl_absorpt_coefficient_mu 1.107 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6354 _exptl_absorpt_correction_T_max 0.7732 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 16214 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_sigmaI/netI 0.0462 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11105 _reflns_number_gt 8131 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The methyl H atoms at C21, C36 and C49 were generated using HFIX 33 and that their orientation may not be totally reliable. The geometrical constraints of idealized tetrahedrons for the perchloride ions were used, thermal parameters on adjacent atoms in methanol molecule and perchloride ions were restrained to be similar. ; _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^)+(0.1090P)^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 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11105 _refine_ls_number_parameters 870 _refine_ls_number_restraints 403 _refine_ls_R_factor_all 0.0727 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.1718 _refine_ls_wR_factor_gt 0.1614 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.20262(5) -0.61865(3) 0.04388(2) 0.06012(16) Uani 1 1 d . . . Ag2 Ag -0.26088(5) 0.12522(3) 0.46346(2) 0.06254(16) Uani 1 1 d . . . Ag3 Ag -0.68281(7) -0.22758(3) 0.22436(2) 0.0856(2) Uani 1 1 d . . 1 N1 N -0.8899(5) -0.7084(3) 0.15594(19) 0.0488(10) Uani 1 1 d . . 1 N2 N -0.7413(5) -0.6831(3) 0.14984(19) 0.0486(10) Uani 1 1 d . . 1 N3 N -0.2963(5) -0.6081(3) 0.1411(2) 0.0522(10) Uani 1 1 d . . 1 N4 N -0.4054(6) -0.5810(3) 0.2578(2) 0.0618(12) Uani 1 1 d . . 1 N5 N -0.9096(4) -0.6959(2) 0.00834(18) 0.0393(9) Uani 1 1 d . . 1 N6 N -0.9518(4) -0.6230(2) 0.04133(17) 0.0375(8) Uani 1 1 d . . 1 N7 N -1.0485(5) -0.4805(2) 0.0824(2) 0.0470(10) Uani 1 1 d . . 1 N8 N -0.8435(6) -0.3405(2) 0.1573(2) 0.0601(12) Uani 1 1 d . . 1 N9 N -0.4016(6) -0.6740(3) -0.0298(3) 0.0740(14) Uani 1 1 d U . 1 N10 N -0.5771(4) 0.1854(2) 0.48797(18) 0.0416(9) Uani 1 1 d . . 1 N11 N -0.5192(4) 0.1189(2) 0.45622(18) 0.0411(9) Uani 1 1 d . . 1 N12 N -0.3997(5) -0.0193(2) 0.4246(2) 0.0484(10) Uani 1 1 d . . 1 N13 N -0.5639(6) -0.1524(3) 0.3245(2) 0.0628(13) Uani 1 1 d . . 1 N14 N -0.5930(5) 0.2156(3) 0.34570(19) 0.0515(10) Uani 1 1 d . . 1 N15 N -0.7417(5) 0.1882(3) 0.35060(19) 0.0510(10) Uani 1 1 d . . 1 N16 N -1.1794(5) 0.1073(3) 0.3630(2) 0.0539(11) Uani 1 1 d . . 1 N17 N -1.0766(5) 0.0807(3) 0.2444(2) 0.0568(11) Uani 1 1 d . . 1 C1 C -1.2353(6) -0.8099(3) 0.0439(3) 0.0483(12) Uani 1 1 d . . 1 H1B H -1.2040 -0.8074 0.0049 0.058 Uiso 1 1 calc R . 1 C2 C -1.3815(7) -0.8440(4) 0.0447(3) 0.0655(15) Uani 1 1 d . . 1 H2C H -1.4485 -0.8634 0.0063 0.079 Uiso 1 1 calc R . 1 C3 C -1.4295(7) -0.8496(4) 0.1012(3) 0.0664(16) Uani 1 1 d . . 1 H3A H -1.5285 -0.8731 0.1012 0.080 Uiso 1 1 calc R . 1 C4 C -1.3298(7) -0.8202(4) 0.1584(3) 0.0675(16) Uani 1 1 d . . 1 H4B H -1.3620 -0.8243 0.1969 0.081 Uiso 1 1 calc R . 1 C5 C -1.1838(6) -0.7851(3) 0.1587(3) 0.0539(13) Uani 1 1 d . . 1 H5C H -1.1178 -0.7652 0.1974 0.065 Uiso 1 1 calc R . 1 C6 C -1.1339(5) -0.7792(3) 0.1008(2) 0.0414(11) Uani 1 1 d . . 1 C7 C -0.9753(5) -0.7440(3) 0.1013(2) 0.0392(10) Uani 1 1 d . . 1 C8 C -0.7078(8) -0.6264(4) 0.2689(3) 0.0766(19) Uani 1 1 d . . 1 H8B H -0.8138 -0.6463 0.2631 0.115 Uiso 1 1 calc R . 1 H8C H -0.6837 -0.5675 0.2890 0.115 Uiso 1 1 calc R . 1 H8D H -0.6591 -0.6540 0.2959 0.115 Uiso 1 1 calc R . 1 C9 C -0.6563(6) -0.6443(3) 0.2050(2) 0.0490(12) Uani 1 1 d . . 1 C10 C -0.4956(6) -0.6187(3) 0.2011(2) 0.0482(12) Uani 1 1 d . . 1 C11 C -0.4404(6) -0.6320(3) 0.1436(2) 0.0466(12) Uani 1 1 d . . 1 H11A H -0.5059 -0.6584 0.1054 0.056 Uiso 1 1 calc R . 1 C12 C -0.2076(7) -0.5689(4) 0.1975(3) 0.0616(14) Uani 1 1 d . . 1 H12A H -0.1069 -0.5487 0.1979 0.074 Uiso 1 1 calc R . 1 C13 C -0.2620(7) -0.5583(4) 0.2540(3) 0.0677(16) Uani 1 1 d . . 1 H13A H -0.1954 -0.5337 0.2923 0.081 Uiso 1 1 calc R . 1 C14 C -0.9390(6) -0.8674(3) -0.0625(2) 0.0521(13) Uani 1 1 d . . 1 H14B H -0.9847 -0.8367 -0.0855 0.062 Uiso 1 1 calc R . 1 C15 C -0.9145(7) -0.9446(3) -0.0946(3) 0.0624(15) Uani 1 1 d . . 1 H15B H -0.9467 -0.9667 -0.1388 0.075 Uiso 1 1 calc R . 1 C16 C -0.8416(7) -0.9884(3) -0.0600(3) 0.0668(17) Uani 1 1 d . . 1 H16B H -0.8200 -1.0388 -0.0815 0.080 Uiso 1 1 calc R . 1 C17 C -0.8015(7) -0.9583(3) 0.0049(3) 0.0596(14) Uani 1 1 d . . 1 H17B H -0.7550 -0.9888 0.0278 0.072 Uiso 1 1 calc R . 1 C18 C -0.8294(6) -0.8826(3) 0.0371(3) 0.0497(12) Uani 1 1 d . . 1 H18A H -0.8035 -0.8626 0.0817 0.060 Uiso 1 1 calc R . 1 C19 C -0.8962(5) -0.8362(3) 0.0028(2) 0.0401(10) Uani 1 1 d . . 1 C20 C -0.9232(5) -0.7534(3) 0.0373(2) 0.0380(10) Uani 1 1 d . . 1 C21 C -0.6943(5) -0.5498(3) 0.0443(3) 0.0497(12) Uani 1 1 d . . 1 H21A H -0.6797 -0.6039 0.0227 0.075 Uiso 1 1 calc R . 1 H21B H -0.6292 -0.5287 0.0850 0.075 Uiso 1 1 calc R . 1 H21C H -0.6722 -0.5128 0.0180 0.075 Uiso 1 1 calc R . 1 C22 C -0.8526(5) -0.5558(3) 0.0552(2) 0.0402(10) Uani 1 1 d . . 1 C23 C -0.9018(5) -0.4784(3) 0.0881(2) 0.0411(10) Uani 1 1 d . . 1 C24 C -1.0917(7) -0.4123(3) 0.1137(3) 0.0595(14) Uani 1 1 d . . 1 H24A H -1.1928 -0.4117 0.1108 0.071 Uiso 1 1 calc R . 1 C25 C -0.9885(8) -0.3427(3) 0.1503(3) 0.0667(16) Uani 1 1 d . . 1 H25A H -1.0220 -0.2957 0.1707 0.080 Uiso 1 1 calc R . 1 C26 C -0.8005(6) -0.4086(3) 0.1251(2) 0.0528(13) Uani 1 1 d . . 1 H26A H -0.6993 -0.4088 0.1278 0.063 Uiso 1 1 calc R . 1 C27 C -0.6236(10) -0.7702(6) -0.1093(5) 0.116(3) Uani 1 1 d U . 1 H27A H -0.6030 -0.7754 -0.1525 0.140 Uiso 1 1 calc R . 1 H27B H -0.7114 -0.7477 -0.1041 0.140 Uiso 1 1 calc R . 1 H27C H -0.6393 -0.8240 -0.1016 0.140 Uiso 1 1 calc R . 1 C28 C -0.5007(7) -0.7162(4) -0.0646(3) 0.0633(15) Uani 1 1 d U . 1 C29 C -0.6436(9) 0.3329(4) 0.5610(3) 0.0827(19) Uani 1 1 d U . 1 H29A H -0.6341 0.2918 0.5814 0.099 Uiso 1 1 calc R . 1 C30 C -0.6844(10) 0.4050(5) 0.5937(4) 0.107(3) Uani 1 1 d U . 1 H30A H -0.7005 0.4123 0.6363 0.128 Uiso 1 1 calc R . 1 C31 C -0.7009(10) 0.4649(4) 0.5640(4) 0.089(2) Uani 1 1 d . . 1 H31A H -0.7278 0.5133 0.5862 0.107 Uiso 1 1 calc R . 1 C32 C -0.6789(8) 0.4543(4) 0.5038(3) 0.0700(17) Uani 1 1 d . . 1 H32A H -0.6907 0.4954 0.4837 0.084 Uiso 1 1 calc R . 1 C33 C -0.6381(7) 0.3824(3) 0.4697(3) 0.0593(14) Uani 1 1 d . . 1 H33A H -0.6249 0.3757 0.4269 0.071 Uiso 1 1 calc R . 1 C34 C -0.6173(5) 0.3219(3) 0.4985(2) 0.0462(11) Uani 1 1 d . . 1 C35 C -0.5694(5) 0.2466(3) 0.4635(2) 0.0395(10) Uani 1 1 d . . 1 C36 C -0.7750(6) 0.0345(3) 0.4323(3) 0.0519(12) Uani 1 1 d . . 1 H36A H -0.8012 0.0862 0.4524 0.078 Uiso 1 1 calc R . 1 H36B H -0.8044 -0.0052 0.4555 0.078 Uiso 1 1 calc R . 1 H36C H -0.8251 0.0137 0.3885 0.078 Uiso 1 1 calc R . 1 C37 C -0.6102(5) 0.0483(3) 0.4331(2) 0.0393(10) Uani 1 1 d . . 1 C38 C -0.5432(5) -0.0233(3) 0.4046(2) 0.0428(11) Uani 1 1 d . . 1 C39 C -0.3418(6) -0.0833(3) 0.3966(3) 0.0567(13) Uani 1 1 d . . 1 H39A H -0.2437 -0.0838 0.4114 0.068 Uiso 1 1 calc R . 1 C40 C -0.4223(7) -0.1485(3) 0.3465(3) 0.0621(15) Uani 1 1 d . . 1 H40A H -0.3764 -0.1910 0.3276 0.074 Uiso 1 1 calc R . 1 C41 C -0.6252(6) -0.0895(3) 0.3549(3) 0.0552(13) Uani 1 1 d . . 1 H41A H -0.7252 -0.0908 0.3420 0.066 Uiso 1 1 calc R . 1 C42 C -0.2540(6) 0.3101(3) 0.4635(3) 0.0598(14) Uani 1 1 d . . 1 H42A H -0.2900 0.3070 0.5014 0.072 Uiso 1 1 calc R . 1 C43 C -0.1049(7) 0.3427(4) 0.4653(4) 0.0793(19) Uani 1 1 d . . 1 H43A H -0.0401 0.3602 0.5044 0.095 Uiso 1 1 calc R . 1 C44 C -0.0524(8) 0.3491(4) 0.4095(4) 0.082(2) Uani 1 1 d . . 1 H44A H 0.0478 0.3718 0.4111 0.098 Uiso 1 1 calc R . 1 C45 C -0.1439(7) 0.3230(4) 0.3525(4) 0.0768(18) Uani 1 1 d . . 1 H45A H -0.1063 0.3280 0.3152 0.092 Uiso 1 1 calc R . 1 C46 C -0.2956(6) 0.2882(4) 0.3486(3) 0.0596(14) Uani 1 1 d . . 1 H46A H -0.3582 0.2696 0.3090 0.071 Uiso 1 1 calc R . 1 C47 C -0.3508(6) 0.2819(3) 0.4046(2) 0.0462(11) Uani 1 1 d . . 1 C48 C -0.5100(5) 0.2452(3) 0.4016(2) 0.0428(11) Uani 1 1 d . . 1 C49 C -0.7776(7) 0.1364(4) 0.2312(3) 0.0682(16) Uani 1 1 d . . 1 H49A H -0.6729 0.1593 0.2361 0.102 Uiso 1 1 calc R . 1 H49B H -0.8323 0.1624 0.2049 0.102 Uiso 1 1 calc R . 1 H49C H -0.7966 0.0775 0.2109 0.102 Uiso 1 1 calc R . 1 C50 C -0.8253(6) 0.1513(3) 0.2950(2) 0.0459(11) Uani 1 1 d . . 1 C51 C -0.9842(6) 0.1216(3) 0.3000(2) 0.0445(11) Uani 1 1 d . . 1 C52 C -1.0353(6) 0.1353(3) 0.3592(2) 0.0454(11) Uani 1 1 d . . 1 H52A H -0.9690 0.1642 0.3967 0.054 Uiso 1 1 calc R . 1 C53 C -1.2685(6) 0.0672(3) 0.3075(3) 0.0591(14) Uani 1 1 d . . 1 H53A H -1.3688 0.0475 0.3083 0.071 Uiso 1 1 calc R . 1 C54 C -1.2180(6) 0.0538(3) 0.2491(3) 0.0598(14) Uani 1 1 d . . 1 H54A H -1.2850 0.0250 0.2117 0.072 Uiso 1 1 calc R . 1 Cl1 Cl 0.0075(2) 0.21448(13) 0.57335(9) 0.0925(5) Uani 1 1 d DU . 1 O1 O 0.0195(6) 0.1607(3) 0.5123(2) 0.0989(8) Uani 1 1 d DU . 1 O2 O 0.0686(7) 0.1811(4) 0.6193(3) 0.1224(17) Uani 1 1 d DU . 1 O3 O -0.1524(6) 0.2045(4) 0.5726(3) 0.1016(13) Uani 1 1 d DU . 1 Cl2 Cl -0.6584(3) -0.07208(12) 0.15754(11) 0.1021(6) Uani 1 1 d DU . 1 O4 O -0.7161(8) -0.1606(4) 0.1329(3) 0.1136(16) Uani 0.843(6) 1 d PDU . 1 O5 O -0.6093(11) -0.0491(5) 0.2259(4) 0.139(2) Uani 0.843(6) 1 d PDU . 1 O6 O -0.5297(10) -0.0532(5) 0.1290(4) 0.140(2) Uani 0.843(6) 1 d PDU . 1 O4' O -0.751(3) -0.057(2) 0.2076(14) 0.115(2) Uani 0.157(6) 1 d PDU . 2 O5' O -0.526(3) -0.089(2) 0.1954(17) 0.116(2) Uani 0.157(6) 1 d PDU . 2 O6' O -0.597(3) 0.0061(14) 0.1485(17) 0.116(2) Uani 0.157(6) 1 d PDU . 2 Cl3 Cl -0.4061(3) -0.37927(13) 0.22492(10) 0.0986(6) Uani 1 1 d DU . . O7 O -0.431(2) -0.4278(10) 0.1612(6) 0.116(3) Uani 0.50 1 d PDU A 1 O8 O -0.5235(13) -0.3411(9) 0.2438(6) 0.119(3) Uani 0.50 1 d PDU A 1 O9 O -0.2718(13) -0.3148(7) 0.2355(6) 0.130(3) Uani 0.50 1 d PDU A 1 O7' O -0.417(2) -0.4112(10) 0.1529(6) 0.117(3) Uani 0.50 1 d PDU A 2 O8' O -0.5534(13) -0.4338(7) 0.2267(6) 0.130(3) Uani 0.50 1 d PDU A 2 O9' O -0.4516(16) -0.3014(6) 0.2287(6) 0.121(3) Uani 0.50 1 d PDU A 2 C56 C -0.8420(19) -0.4214(10) 0.3399(8) 0.117(4) Uiso 0.67 1 d PDU . . O11 O -0.735(3) -0.3654(17) 0.3408(14) 0.181(9) Uiso 0.33 1 d PDU B 1 O12 O -0.926(3) -0.4675(15) 0.3591(12) 0.145(7) Uiso 0.33 1 d PDU B 2 C56' C -0.861(4) -0.3810(19) 0.3084(16) 0.123(8) Uiso 0.33 1 d PDU B 3 O11' O -0.855(3) -0.4474(15) 0.2694(12) 0.147(7) Uiso 0.33 1 d PDU B 3 O10 O -0.0474(7) 0.1793(3) 0.7325(3) 0.1042(17) Uani 1 1 d . . . H10A H -0.0298 0.1925 0.6983 0.125 Uiso 1 1 d R . . C55 C 0.0289(10) 0.1165(5) 0.7444(4) 0.102(3) Uani 1 1 d . . . H55A H 0.0051 0.1042 0.7834 0.153 Uiso 1 1 calc R . . H55B H 0.1345 0.1364 0.7488 0.153 Uiso 1 1 calc R . . H55C H -0.0020 0.0670 0.7089 0.153 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 0.0469(3) 0.0599(3) 0.0656(3) 0.0056(2) 0.0099(2) 0.00734(19) Ag2 0.0464(3) 0.0666(3) 0.0624(3) 0.0004(2) 0.0084(2) 0.0062(2) Ag3 0.1057(5) 0.0527(3) 0.0710(4) -0.0156(2) 0.0029(3) 0.0003(3) N1 0.051(3) 0.051(2) 0.041(2) 0.0066(19) 0.0118(19) 0.0089(19) N2 0.049(3) 0.051(2) 0.039(2) 0.0067(18) 0.0047(19) 0.0055(19) N3 0.054(3) 0.048(2) 0.052(3) 0.008(2) 0.007(2) 0.014(2) N4 0.065(3) 0.063(3) 0.044(3) 0.002(2) -0.005(2) 0.006(2) N5 0.045(2) 0.0276(18) 0.041(2) 0.0022(16) 0.0082(17) 0.0088(16) N6 0.044(2) 0.0276(18) 0.040(2) 0.0054(15) 0.0089(16) 0.0095(16) N7 0.049(3) 0.040(2) 0.050(2) 0.0060(18) 0.0066(19) 0.0149(18) N8 0.073(3) 0.033(2) 0.064(3) -0.005(2) 0.006(2) 0.013(2) N9 0.070(3) 0.077(3) 0.072(3) 0.022(2) 0.003(2) 0.008(2) N10 0.049(2) 0.0315(19) 0.040(2) 0.0011(16) 0.0053(17) 0.0093(16) N11 0.046(2) 0.039(2) 0.036(2) 0.0055(16) 0.0062(17) 0.0108(17) N12 0.049(2) 0.045(2) 0.047(2) 0.0038(18) 0.0035(19) 0.0134(18) N13 0.075(3) 0.042(2) 0.060(3) -0.006(2) 0.004(2) 0.013(2) N14 0.048(3) 0.059(3) 0.041(2) 0.0082(19) 0.0052(19) 0.006(2) N15 0.047(2) 0.059(3) 0.040(2) 0.0083(19) 0.0058(19) 0.001(2) N16 0.046(3) 0.058(3) 0.052(3) 0.009(2) 0.001(2) 0.009(2) N17 0.060(3) 0.057(3) 0.040(2) 0.002(2) -0.005(2) 0.005(2) C1 0.048(3) 0.046(3) 0.050(3) 0.012(2) 0.007(2) 0.010(2) C2 0.051(3) 0.066(4) 0.075(4) 0.018(3) -0.001(3) 0.009(3) C3 0.050(3) 0.068(4) 0.090(5) 0.031(3) 0.024(3) 0.014(3) C4 0.063(4) 0.079(4) 0.077(4) 0.038(3) 0.036(3) 0.019(3) C5 0.059(3) 0.057(3) 0.051(3) 0.018(3) 0.015(3) 0.018(3) C6 0.047(3) 0.032(2) 0.046(3) 0.008(2) 0.012(2) 0.013(2) C7 0.051(3) 0.029(2) 0.042(3) 0.0101(19) 0.013(2) 0.0168(19) C8 0.073(4) 0.095(5) 0.043(3) -0.005(3) 0.009(3) 0.003(4) C9 0.064(3) 0.040(3) 0.040(3) 0.006(2) 0.008(2) 0.011(2) C10 0.055(3) 0.040(3) 0.041(3) 0.002(2) -0.002(2) 0.008(2) C11 0.050(3) 0.042(3) 0.043(3) 0.006(2) -0.001(2) 0.012(2) C12 0.055(3) 0.059(3) 0.064(4) 0.010(3) -0.001(3) 0.014(3) C13 0.063(4) 0.074(4) 0.049(3) 0.001(3) -0.010(3) 0.005(3) C14 0.068(4) 0.037(3) 0.046(3) 0.002(2) 0.008(2) 0.012(2) C15 0.081(4) 0.047(3) 0.050(3) -0.002(2) 0.009(3) 0.011(3) C16 0.084(4) 0.034(3) 0.083(4) 0.004(3) 0.035(3) 0.019(3) C17 0.068(4) 0.039(3) 0.074(4) 0.013(3) 0.011(3) 0.021(3) C18 0.063(3) 0.040(3) 0.048(3) 0.010(2) 0.008(2) 0.017(2) C19 0.043(3) 0.031(2) 0.044(3) 0.0047(19) 0.012(2) 0.0071(19) C20 0.041(3) 0.031(2) 0.039(2) 0.0036(19) 0.0070(19) 0.0071(18) C21 0.045(3) 0.036(2) 0.063(3) 0.004(2) 0.009(2) 0.010(2) C22 0.047(3) 0.034(2) 0.040(2) 0.0064(19) 0.008(2) 0.011(2) C23 0.050(3) 0.030(2) 0.042(3) 0.0063(19) 0.007(2) 0.010(2) C24 0.063(4) 0.045(3) 0.068(4) 0.004(3) 0.008(3) 0.022(3) C25 0.087(5) 0.042(3) 0.066(4) 0.000(3) 0.008(3) 0.028(3) C26 0.053(3) 0.039(3) 0.059(3) 0.003(2) 0.002(2) 0.009(2) C27 0.104(5) 0.115(5) 0.118(5) 0.027(4) 0.016(4) 0.002(4) C28 0.054(3) 0.067(3) 0.062(3) 0.016(3) 0.003(3) 0.002(2) C29 0.115(4) 0.068(3) 0.074(3) 0.016(3) 0.031(3) 0.039(3) C30 0.137(5) 0.096(4) 0.095(4) 0.016(3) 0.041(4) 0.049(4) C31 0.124(7) 0.055(4) 0.087(5) -0.001(4) 0.031(5) 0.039(4) C32 0.080(4) 0.041(3) 0.086(5) 0.011(3) 0.004(4) 0.018(3) C33 0.069(4) 0.049(3) 0.060(3) 0.011(3) 0.013(3) 0.019(3) C34 0.048(3) 0.037(2) 0.046(3) 0.001(2) 0.006(2) 0.007(2) C35 0.039(3) 0.038(2) 0.036(2) 0.0033(19) 0.0035(19) 0.0052(19) C36 0.043(3) 0.051(3) 0.059(3) 0.009(2) 0.008(2) 0.014(2) C37 0.043(3) 0.039(2) 0.033(2) 0.0074(19) 0.0028(19) 0.008(2) C38 0.045(3) 0.041(2) 0.042(3) 0.010(2) 0.006(2) 0.012(2) C39 0.055(3) 0.050(3) 0.067(3) 0.012(3) 0.011(3) 0.022(3) C40 0.072(4) 0.045(3) 0.065(4) 0.000(3) 0.012(3) 0.021(3) C41 0.058(3) 0.038(3) 0.061(3) 0.001(2) 0.000(3) 0.013(2) C42 0.051(3) 0.062(3) 0.058(3) 0.008(3) 0.005(3) 0.003(3) C43 0.053(4) 0.079(4) 0.093(5) 0.019(4) -0.008(4) 0.004(3) C44 0.051(4) 0.081(5) 0.111(6) 0.029(4) 0.018(4) 0.005(3) C45 0.059(4) 0.082(4) 0.096(5) 0.031(4) 0.032(4) 0.011(3) C46 0.050(3) 0.065(3) 0.067(4) 0.020(3) 0.019(3) 0.014(3) C47 0.048(3) 0.042(3) 0.047(3) 0.008(2) 0.006(2) 0.011(2) C48 0.045(3) 0.036(2) 0.046(3) 0.005(2) 0.011(2) 0.009(2) C49 0.067(4) 0.078(4) 0.046(3) 0.002(3) 0.015(3) 0.000(3) C50 0.055(3) 0.044(3) 0.037(3) 0.009(2) 0.008(2) 0.008(2) C51 0.050(3) 0.039(2) 0.040(3) 0.006(2) -0.001(2) 0.010(2) C52 0.044(3) 0.045(3) 0.042(3) 0.003(2) 0.003(2) 0.011(2) C53 0.047(3) 0.060(3) 0.063(4) 0.015(3) -0.006(3) 0.005(3) C54 0.052(3) 0.059(3) 0.054(3) 0.004(3) -0.007(3) 0.001(3) Cl1 0.0816(11) 0.1085(13) 0.0762(10) 0.0093(9) -0.0015(9) 0.0232(10) O1 0.0862(14) 0.1149(15) 0.0808(13) 0.0049(12) 0.0018(12) 0.0225(13) O2 0.117(3) 0.154(3) 0.101(3) 0.038(3) -0.001(3) 0.049(3) O3 0.083(2) 0.120(3) 0.092(2) 0.014(2) 0.006(2) 0.027(2) Cl2 0.1189(17) 0.0751(11) 0.1033(14) 0.0289(10) -0.0081(12) 0.0065(11) O4 0.126(3) 0.085(3) 0.114(3) 0.025(2) -0.007(3) -0.001(2) O5 0.156(4) 0.120(4) 0.117(4) 0.018(3) 0.000(4) 0.000(4) O6 0.151(4) 0.113(4) 0.136(4) 0.025(3) 0.015(4) -0.010(4) O4' 0.129(3) 0.089(3) 0.113(3) 0.025(3) -0.004(3) 0.002(3) O5' 0.129(3) 0.089(3) 0.114(3) 0.024(3) -0.005(3) 0.002(3) O6' 0.130(3) 0.089(3) 0.114(3) 0.025(3) -0.004(3) 0.002(3) Cl3 0.1071(15) 0.0889(12) 0.0967(13) 0.0058(10) 0.0016(11) 0.0511(11) O7 0.114(4) 0.103(5) 0.114(4) -0.010(4) 0.014(4) 0.039(4) O8 0.115(4) 0.111(4) 0.118(4) -0.007(4) 0.022(4) 0.048(4) O9 0.125(4) 0.121(4) 0.124(4) 0.006(3) 0.017(3) 0.020(3) O7' 0.112(4) 0.108(5) 0.114(4) -0.011(4) 0.014(4) 0.039(4) O8' 0.131(4) 0.126(4) 0.127(4) 0.019(3) 0.017(3) 0.037(3) O9' 0.126(5) 0.103(4) 0.124(4) -0.002(4) 0.010(4) 0.051(4) O10 0.127(5) 0.086(3) 0.099(4) 0.009(3) 0.031(3) 0.034(3) C55 0.121(7) 0.107(6) 0.091(6) 0.034(5) 0.004(5) 0.053(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N9 2.195(5) . ? Ag1 N6 2.334(4) 1_655 ? Ag1 N3 2.339(4) . ? Ag1 N7 2.410(4) 1_655 ? Ag2 N16 2.342(5) 1_655 ? Ag2 N11 2.353(4) . ? Ag2 O3 2.413(5) . ? Ag2 N12 2.449(4) . ? Ag2 O1 2.593(5) . ? Ag3 N8 2.262(4) . ? Ag3 N13 2.268(5) . ? Ag3 O4 2.544(7) . ? N1 C7 1.288(6) . ? N1 N2 1.393(6) . ? N2 C9 1.304(6) . ? N3 C11 1.331(7) . ? N3 C12 1.339(7) . ? N4 C13 1.328(8) . ? N4 C10 1.345(6) . ? N5 C20 1.286(6) . ? N5 N6 1.404(5) . ? N6 C22 1.277(6) . ? N6 Ag1 2.334(4) 1_455 ? N7 C24 1.334(6) . ? N7 C23 1.339(6) . ? N7 Ag1 2.410(4) 1_455 ? N8 C25 1.323(8) . ? N8 C26 1.339(6) . ? N9 C28 1.125(7) . ? N10 C35 1.278(6) . ? N10 N11 1.388(5) . ? N11 C37 1.283(6) . ? N12 C39 1.331(6) . ? N12 C38 1.333(6) . ? N13 C40 1.326(7) . ? N13 C41 1.352(7) . ? N14 C48 1.292(6) . ? N14 N15 1.393(6) . ? N15 C50 1.300(6) . ? N16 C53 1.329(7) . ? N16 C52 1.350(7) . ? N16 Ag2 2.342(5) 1_455 ? N17 C54 1.328(7) . ? N17 C51 1.346(6) . ? C1 C2 1.375(8) . ? C1 C6 1.388(7) . ? C1 H1B 0.9300 . ? C2 C3 1.366(9) . ? C2 H2C 0.9300 . ? C3 C4 1.384(9) . ? C3 H3A 0.9300 . ? C4 C5 1.372(8) . ? C4 H4B 0.9300 . ? C5 C6 1.402(7) . ? C5 H5C 0.9300 . ? C6 C7 1.478(7) . ? C7 C20 1.496(6) . ? C8 C9 1.488(8) . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C8 H8D 0.9600 . ? C9 C10 1.487(7) . ? C10 C11 1.376(7) . ? C11 H11A 0.9300 . ? C12 C13 1.355(9) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? C14 C19 1.367(7) . ? C14 C15 1.389(7) . ? C14 H14B 0.9300 . ? C15 C16 1.387(8) . ? C15 H15B 0.9300 . ? C16 C17 1.356(9) . ? C16 H16B 0.9300 . ? C17 C18 1.380(7) . ? C17 H17B 0.9300 . ? C18 C19 1.388(7) . ? C18 H18A 0.9300 . ? C19 C20 1.492(6) . ? C21 C22 1.494(7) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.499(6) . ? C23 C26 1.374(6) . ? C24 C25 1.379(8) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C28 1.421(10) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C29 C34 1.372(8) . ? C29 C30 1.385(9) . ? C29 H29A 0.9300 . ? C30 C31 1.359(11) . ? C30 H30A 0.9300 . ? C31 C32 1.313(10) . ? C31 H31A 0.9300 . ? C32 C33 1.392(8) . ? C32 H32A 0.9300 . ? C33 C34 1.363(7) . ? C33 H33A 0.9300 . ? C34 C35 1.478(6) . ? C35 C48 1.498(7) . ? C36 C37 1.494(7) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.486(6) . ? C38 C41 1.382(7) . ? C39 C40 1.373(8) . ? C39 H39A 0.9300 . ? C40 H40A 0.9300 . ? C41 H41A 0.9300 . ? C42 C43 1.382(9) . ? C42 C47 1.399(7) . ? C42 H42A 0.9300 . ? C43 C44 1.374(11) . ? C43 H43A 0.9300 . ? C44 C45 1.344(10) . ? C44 H44A 0.9300 . ? C45 C46 1.405(9) . ? C45 H45A 0.9300 . ? C46 C47 1.387(8) . ? C46 H46A 0.9300 . ? C47 C48 1.479(7) . ? C49 C50 1.470(7) . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 C51 1.489(7) . ? C51 C52 1.392(7) . ? C52 H52A 0.9300 . ? C53 C54 1.374(9) . ? C53 H53A 0.9300 . ? C54 H54A 0.9300 . ? Cl1 O2 1.383(5) . ? Cl1 O1 1.432(5) . ? Cl1 O3 1.453(5) . ? Cl2 O6 1.420(8) . ? Cl2 O5 1.433(7) . ? Cl2 O4 1.442(6) . ? Cl3 O7 1.388(11) . ? Cl3 O8 1.403(9) . ? Cl3 O9' 1.444(9) . ? Cl3 O9 1.456(10) . ? Cl3 O7' 1.504(11) . ? Cl3 O8' 1.515(11) . ? C56 C56' 1.11(3) . ? C56 O12 1.18(2) . ? C56 O11 1.24(2) . ? C56 O11' 1.47(3) . ? C56' O11' 1.24(2) . ? O10 C55 1.437(8) . ? O10 H10A 0.8498 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? 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 N9 Ag1 N6 131.54(18) . 1_655 ? N9 Ag1 N3 103.46(18) . . ? N6 Ag1 N3 119.50(14) 1_655 . ? N9 Ag1 N7 132.94(17) . 1_655 ? N6 Ag1 N7 69.31(13) 1_655 1_655 ? N3 Ag1 N7 92.82(14) . 1_655 ? N16 Ag2 N11 112.77(14) 1_655 . ? N16 Ag2 O3 134.55(17) 1_655 . ? N11 Ag2 O3 106.26(15) . . ? N16 Ag2 N12 87.81(15) 1_655 . ? N11 Ag2 N12 69.25(13) . . ? O3 Ag2 N12 128.39(17) . . ? N16 Ag2 O1 85.87(15) 1_655 . ? N11 Ag2 O1 159.93(14) . . ? O3 Ag2 O1 53.67(16) . . ? N12 Ag2 O1 121.00(15) . . ? N8 Ag3 N13 151.12(19) . . ? N8 Ag3 O4 85.57(18) . . ? N13 Ag3 O4 121.60(18) . . ? C7 N1 N2 113.3(4) . . ? C9 N2 N1 113.1(4) . . ? C11 N3 C12 116.4(5) . . ? C11 N3 Ag1 122.8(3) . . ? C12 N3 Ag1 120.4(4) . . ? C13 N4 C10 115.5(5) . . ? C20 N5 N6 114.1(4) . . ? C22 N6 N5 116.2(4) . . ? C22 N6 Ag1 120.6(3) . 1_455 ? N5 N6 Ag1 120.9(3) . 1_455 ? C24 N7 C23 117.3(4) . . ? C24 N7 Ag1 125.7(4) . 1_455 ? C23 N7 Ag1 114.3(3) . 1_455 ? C25 N8 C26 116.6(5) . . ? C25 N8 Ag3 120.0(3) . . ? C26 N8 Ag3 123.3(4) . . ? C28 N9 Ag1 166.6(5) . . ? C35 N10 N11 116.4(4) . . ? C37 N11 N10 117.0(4) . . ? C37 N11 Ag2 119.5(3) . . ? N10 N11 Ag2 122.1(3) . . ? C39 N12 C38 117.0(4) . . ? C39 N12 Ag2 124.3(4) . . ? C38 N12 Ag2 111.2(3) . . ? C40 N13 C41 116.3(5) . . ? C40 N13 Ag3 124.5(4) . . ? C41 N13 Ag3 116.0(4) . . ? C48 N14 N15 112.0(4) . . ? C50 N15 N14 113.3(4) . . ? C53 N16 C52 116.3(5) . . ? C53 N16 Ag2 123.0(4) . 1_455 ? C52 N16 Ag2 120.7(3) . 1_455 ? C54 N17 C51 116.5(5) . . ? C2 C1 C6 120.6(5) . . ? C2 C1 H1B 119.7 . . ? C6 C1 H1B 119.7 . . ? C3 C2 C1 120.8(6) . . ? C3 C2 H2C 119.6 . . ? C1 C2 H2C 119.6 . . ? C2 C3 C4 119.5(6) . . ? C2 C3 H3A 120.3 . . ? C4 C3 H3A 120.3 . . ? C5 C4 C3 120.6(6) . . ? C5 C4 H4B 119.7 . . ? C3 C4 H4B 119.7 . . ? C4 C5 C6 120.1(5) . . ? C4 C5 H5C 119.9 . . ? C6 C5 H5C 119.9 . . ? C1 C6 C5 118.4(5) . . ? C1 C6 C7 121.8(4) . . ? C5 C6 C7 119.8(4) . . ? N1 C7 C6 119.0(4) . . ? N1 C7 C20 123.8(4) . . ? C6 C7 C20 117.1(4) . . ? C9 C8 H8B 109.5 . . ? C9 C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C9 C8 H8D 109.5 . . ? H8B C8 H8D 109.5 . . ? H8C C8 H8D 109.5 . . ? N2 C9 C10 115.0(4) . . ? N2 C9 C8 125.2(5) . . ? C10 C9 C8 119.8(5) . . ? N4 C10 C11 121.2(5) . . ? N4 C10 C9 115.8(5) . . ? C11 C10 C9 122.9(4) . . ? N3 C11 C10 122.1(5) . . ? N3 C11 H11A 119.0 . . ? C10 C11 H11A 119.0 . . ? N3 C12 C13 121.1(6) . . ? N3 C12 H12A 119.5 . . ? C13 C12 H12A 119.5 . . ? N4 C13 C12 123.5(5) . . ? N4 C13 H13A 118.2 . . ? C12 C13 H13A 118.2 . . ? C19 C14 C15 120.4(5) . . ? C19 C14 H14B 119.8 . . ? C15 C14 H14B 119.8 . . ? C16 C15 C14 119.2(5) . . ? C16 C15 H15B 120.4 . . ? C14 C15 H15B 120.4 . . ? C17 C16 C15 120.4(5) . . ? C17 C16 H16B 119.8 . . ? C15 C16 H16B 119.8 . . ? C16 C17 C18 120.3(5) . . ? C16 C17 H17B 119.9 . . ? C18 C17 H17B 119.9 . . ? C17 C18 C19 120.0(5) . . ? C17 C18 H18A 120.0 . . ? C19 C18 H18A 120.0 . . ? C14 C19 C18 119.6(4) . . ? C14 C19 C20 120.3(4) . . ? C18 C19 C20 120.1(4) . . ? N5 C20 C19 117.9(4) . . ? N5 C20 C7 123.8(4) . . ? C19 C20 C7 118.2(4) . . ? C22 C21 H21A 109.5 . . ? C22 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C22 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N6 C22 C21 125.6(4) . . ? N6 C22 C23 115.3(4) . . ? C21 C22 C23 119.0(4) . . ? N7 C23 C26 121.0(4) . . ? N7 C23 C22 117.6(4) . . ? C26 C23 C22 121.3(4) . . ? N7 C24 C25 120.9(5) . . ? N7 C24 H24A 119.5 . . ? C25 C24 H24A 119.5 . . ? N8 C25 C24 122.3(5) . . ? N8 C25 H25A 118.9 . . ? C24 C25 H25A 118.9 . . ? N8 C26 C23 121.9(5) . . ? N8 C26 H26A 119.1 . . ? C23 C26 H26A 119.1 . . ? N9 C28 C27 178.8(9) . . ? C34 C29 C30 120.4(7) . . ? C34 C29 H29A 119.8 . . ? C30 C29 H29A 119.8 . . ? C31 C30 C29 120.3(8) . . ? C31 C30 H30A 119.9 . . ? C29 C30 H30A 119.9 . . ? C32 C31 C30 119.8(6) . . ? C32 C31 H31A 120.1 . . ? C30 C31 H31A 120.1 . . ? C31 C32 C33 121.1(6) . . ? C31 C32 H32A 119.5 . . ? C33 C32 H32A 119.5 . . ? C34 C33 C32 120.6(6) . . ? C34 C33 H33A 119.7 . . ? C32 C33 H33A 119.7 . . ? C33 C34 C29 117.8(5) . . ? C33 C34 C35 121.1(5) . . ? C29 C34 C35 121.1(5) . . ? N10 C35 C34 118.6(4) . . ? N10 C35 C48 122.2(4) . . ? C34 C35 C48 119.2(4) . . ? C37 C36 H36A 109.5 . . ? C37 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C37 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N11 C37 C38 116.0(4) . . ? N11 C37 C36 124.8(4) . . ? C38 C37 C36 119.2(4) . . ? N12 C38 C41 121.0(4) . . ? N12 C38 C37 118.5(4) . . ? C41 C38 C37 120.4(4) . . ? N12 C39 C40 122.1(5) . . ? N12 C39 H39A 119.0 . . ? C40 C39 H39A 119.0 . . ? N13 C40 C39 121.8(5) . . ? N13 C40 H40A 119.1 . . ? C39 C40 H40A 119.1 . . ? N13 C41 C38 121.7(5) . . ? N13 C41 H41A 119.1 . . ? C38 C41 H41A 119.1 . . ? C43 C42 C47 120.1(6) . . ? C43 C42 H42A 119.9 . . ? C47 C42 H42A 119.9 . . ? C44 C43 C42 119.9(6) . . ? C44 C43 H43A 120.0 . . ? C42 C43 H43A 120.0 . . ? C45 C44 C43 120.9(6) . . ? C45 C44 H44A 119.6 . . ? C43 C44 H44A 119.6 . . ? C44 C45 C46 120.7(7) . . ? C44 C45 H45A 119.6 . . ? C46 C45 H45A 119.6 . . ? C47 C46 C45 119.2(6) . . ? C47 C46 H46A 120.4 . . ? C45 C46 H46A 120.4 . . ? C46 C47 C42 119.2(5) . . ? C46 C47 C48 120.1(5) . . ? C42 C47 C48 120.7(5) . . ? N14 C48 C47 118.4(4) . . ? N14 C48 C35 122.8(4) . . ? C47 C48 C35 118.8(4) . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N15 C50 C49 126.9(5) . . ? N15 C50 C51 113.5(4) . . ? C49 C50 C51 119.6(4) . . ? N17 C51 C52 121.4(5) . . ? N17 C51 C50 116.8(5) . . ? C52 C51 C50 121.8(4) . . ? N16 C52 C51 121.2(4) . . ? N16 C52 H52A 119.4 . . ? C51 C52 H52A 119.4 . . ? N16 C53 C54 122.5(5) . . ? N16 C53 H53A 118.8 . . ? C54 C53 H53A 118.8 . . ? N17 C54 C53 122.1(5) . . ? N17 C54 H54A 119.0 . . ? C53 C54 H54A 119.0 . . ? O2 Cl1 O1 105.5(4) . . ? O2 Cl1 O3 109.9(4) . . ? O1 Cl1 O3 103.6(3) . . ? Cl1 O1 Ag2 97.2(3) . . ? Cl1 O3 Ag2 104.6(3) . . ? O6 Cl2 O5 106.5(5) . . ? O6 Cl2 O4 107.1(5) . . ? O5 Cl2 O4 110.8(4) . . ? Cl2 O4 Ag3 109.1(4) . . ? O7 Cl3 O8 114.6(10) . . ? O7 Cl3 O9' 110.1(11) . . ? O8 Cl3 O9' 41.2(7) . . ? O7 Cl3 O9 109.2(9) . . ? O8 Cl3 O9 108.5(7) . . ? O9' Cl3 O9 72.2(7) . . ? O7 Cl3 O7' 14.6(13) . . ? O8 Cl3 O7' 113.4(11) . . ? O9' Cl3 O7' 99.3(9) . . ? O9 Cl3 O7' 96.9(9) . . ? O7 Cl3 O8' 82.4(10) . . ? O8 Cl3 O8' 61.3(7) . . ? O9' Cl3 O8' 100.1(7) . . ? O9 Cl3 O8' 167.6(7) . . ? O7' Cl3 O8' 94.0(8) . . ? C56' C56 O12 132(3) . . ? C56' C56 O11 63(2) . . ? O12 C56 O11 159(3) . . ? C56' C56 O11' 55.5(16) . . ? O12 C56 O11' 112(2) . . ? O11 C56 O11' 88(2) . . ? C56 C56' O11' 77(2) . . ? C56' O11' C56 47.4(17) . . ? C55 O10 H10A 113.1 . . ? O10 C55 H55A 109.5 . . ? O10 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? O10 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.660 _refine_diff_density_min -1.285 _refine_diff_density_rms 0.099 data_5 _database_code_depnum_ccdc_archive 'CCDC 644976' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H25 Ag Cl N9 O4' _chemical_formula_weight 694.89 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.104(3) _cell_length_b 22.100(5) _cell_length_c 10.492(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.155(4) _cell_angle_gamma 90.00 _cell_volume 3036.3(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3137 _cell_measurement_theta_min 2.68 _cell_measurement_theta_max 20.41 _exptl_crystal_description block _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.520 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1408 _exptl_absorpt_coefficient_mu 0.801 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7399 _exptl_absorpt_correction_T_max 0.8562 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 14939 _diffrn_reflns_av_R_equivalents 0.0692 _diffrn_reflns_av_sigmaI/netI 0.0755 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5350 _reflns_number_gt 3771 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The methyl H atoms at C6 were generated using HFIX 33 and that their orientation may not be totally reliable. The geometrical constraints of idealized regular tetrahedrons for the perchloride ions were used, thermal parameters on adjacent atoms in disordered moieties were restrained to be similar. ; _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^)+(0.0547P)^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 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5350 _refine_ls_number_parameters 438 _refine_ls_number_restraints 323 _refine_ls_R_factor_all 0.0791 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1225 _refine_ls_wR_factor_gt 0.1132 _refine_ls_goodness_of_fit_ref 0.987 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.43534(3) 0.372285(16) 0.32142(4) 0.04713(16) Uani 1 1 d . . . N1 N 0.4096(3) 0.46289(18) 0.2004(4) 0.0470(10) Uani 1 1 d . . . N2 N 0.4037(4) 0.5615(2) 0.0368(5) 0.0679(13) Uani 1 1 d . . . N3 N 0.5725(3) 0.45105(18) 0.3604(4) 0.0472(10) Uani 1 1 d D . . N4 N 0.6390(3) 0.44481(18) 0.4657(4) 0.0477(10) Uani 1 1 d . . . N5 N 0.6792(3) 0.32762(18) 0.2914(4) 0.0446(10) Uani 1 1 d . . . N6 N 0.5959(3) 0.31421(18) 0.3643(4) 0.0432(10) Uani 1 1 d D A . N7 N 0.4195(3) 0.28953(17) 0.4709(4) 0.0463(10) Uani 1 1 d . . . N8 N 0.4109(3) 0.19061(19) 0.6342(4) 0.0492(10) Uani 1 1 d . . . N9 N 0.2352(5) 0.3861(4) 0.3422(7) 0.120(2) Uani 1 1 d U B . C1 C 0.3426(4) 0.4664(3) 0.1025(5) 0.0563(14) Uani 1 1 d . . . H1A H 0.2960 0.4351 0.0886 0.068 Uiso 1 1 calc R . . C2 C 0.3408(5) 0.5153(3) 0.0213(6) 0.0663(16) Uani 1 1 d . . . H2B H 0.2934 0.5159 -0.0470 0.080 Uiso 1 1 calc R . . C3 C 0.4697(4) 0.5578(2) 0.1355(5) 0.0558(14) Uani 1 1 d . . . H3A H 0.5152 0.5895 0.1503 0.067 Uiso 1 1 calc R . . C4 C 0.4738(4) 0.5090(2) 0.2167(5) 0.0419(12) Uani 1 1 d . . . C5 C 0.5502(3) 0.5043(2) 0.3237(4) 0.0421(12) Uani 1 1 d D . . C6 C 0.5985(4) 0.5610(2) 0.3775(5) 0.0631(15) Uani 1 1 d D . . H6A H 0.6462 0.5506 0.4458 0.095 Uiso 1 1 calc R . . H6B H 0.5465 0.5869 0.4094 0.095 Uiso 1 1 calc R . . H6C H 0.6338 0.5816 0.3118 0.095 Uiso 1 1 calc R . . C7 C 0.7102(4) 0.4063(2) 0.4524(4) 0.0412(11) Uani 1 1 d . . . C8 C 0.7790(4) 0.3933(2) 0.5640(5) 0.0477(13) Uani 1 1 d . . . C9 C 0.7822(4) 0.4298(3) 0.6696(5) 0.0628(16) Uani 1 1 d . . . H9A H 0.7408 0.4639 0.6718 0.075 Uiso 1 1 calc R . . C10 C 0.8461(5) 0.4163(4) 0.7721(6) 0.082(2) Uani 1 1 d . . . H10A H 0.8468 0.4410 0.8438 0.099 Uiso 1 1 calc R . . C11 C 0.9084(5) 0.3671(4) 0.7703(7) 0.083(2) Uani 1 1 d . . . H11A H 0.9516 0.3585 0.8403 0.099 Uiso 1 1 calc R . . C12 C 0.9074(5) 0.3312(3) 0.6678(6) 0.0781(19) Uani 1 1 d . . . H12A H 0.9502 0.2976 0.6664 0.094 Uiso 1 1 calc R . . C13 C 0.8431(4) 0.3438(3) 0.5638(5) 0.0647(16) Uani 1 1 d . . . H13A H 0.8431 0.3186 0.4928 0.078 Uiso 1 1 calc R . . C14 C 0.7308(3) 0.3742(2) 0.3300(4) 0.0410(11) Uani 1 1 d . . . C15 C 0.8178(4) 0.3937(2) 0.2572(4) 0.0457(12) Uani 1 1 d . . . C16 C 0.8483(4) 0.4531(3) 0.2578(5) 0.0570(14) Uani 1 1 d . . . H16A H 0.8137 0.4812 0.3059 0.068 Uiso 1 1 calc R . . C17 C 0.9298(5) 0.4715(3) 0.1881(6) 0.0774(19) Uani 1 1 d . . . H17A H 0.9469 0.5123 0.1852 0.093 Uiso 1 1 calc R . . C18 C 0.9855(5) 0.4303(4) 0.1233(6) 0.079(2) Uani 1 1 d . . . H18A H 1.0424 0.4426 0.0797 0.094 Uiso 1 1 calc R . . C19 C 0.9564(5) 0.3700(4) 0.1228(6) 0.080(2) Uani 1 1 d . . . H19A H 0.9932 0.3417 0.0777 0.096 Uiso 1 1 calc R . . C20 C 0.8740(4) 0.3523(3) 0.1886(5) 0.0637(16) Uani 1 1 d . . . H20A H 0.8549 0.3118 0.1877 0.076 Uiso 1 1 calc R . . C21 C 0.5877(3) 0.2610(2) 0.4077(5) 0.0460(12) Uani 1 1 d DU . . C22 C 0.6760(8) 0.2171(5) 0.4217(12) 0.052(3) Uani 0.50 1 d PDU A 1 H22A H 0.7063 0.2202 0.5062 0.079 Uiso 0.50 1 calc PR A 1 H22B H 0.7261 0.2267 0.3604 0.079 Uiso 0.50 1 calc PR A 1 H22C H 0.6515 0.1767 0.4074 0.079 Uiso 0.50 1 calc PR A 1 C22' C 0.6524(10) 0.2093(5) 0.3623(13) 0.062(4) Uani 0.50 1 d PDU A 2 H22D H 0.6090 0.1787 0.3244 0.093 Uiso 0.50 1 calc PR A 2 H22E H 0.6908 0.1925 0.4334 0.093 Uiso 0.50 1 calc PR A 2 H22F H 0.6984 0.2240 0.3003 0.093 Uiso 0.50 1 calc PR A 2 C23 C 0.4961(4) 0.2491(2) 0.4808(4) 0.0413(12) Uani 1 1 d . A . C24 C 0.4892(4) 0.2000(2) 0.5610(5) 0.0467(12) Uani 1 1 d . . . H24A H 0.5423 0.1721 0.5637 0.056 Uiso 1 1 calc R A . C25 C 0.3368(4) 0.2304(2) 0.6243(5) 0.0524(13) Uani 1 1 d . . . H25A H 0.2800 0.2256 0.6739 0.063 Uiso 1 1 calc R A . C26 C 0.3404(4) 0.2790(2) 0.5426(5) 0.0535(14) Uani 1 1 d . A . H26A H 0.2853 0.3055 0.5376 0.064 Uiso 1 1 calc R . . C27 C 0.1681(6) 0.3929(5) 0.3907(8) 0.115(3) Uani 1 1 d DU . . C28 C 0.0843(8) 0.4183(6) 0.4613(11) 0.195(4) Uani 1 1 d DU B 1 H28A H 0.1114 0.4400 0.5342 0.293 Uiso 1 1 calc R B 1 H28B H 0.0411 0.3862 0.4891 0.293 Uiso 1 1 calc R B 1 H28C H 0.0452 0.4454 0.4071 0.293 Uiso 1 1 calc R B 1 Cl1 Cl 0.20539(11) 0.14919(8) 0.33804(15) 0.0652(4) Uani 1 1 d DU . . O1 O 0.3122(5) 0.1560(6) 0.3512(12) 0.089(3) Uani 0.635(6) 1 d PDU C 1 O2 O 0.1789(5) 0.1168(4) 0.2261(7) 0.103(2) Uani 0.635(6) 1 d PDU C 1 O3 O 0.1657(6) 0.1199(5) 0.4420(7) 0.107(3) Uani 0.635(6) 1 d PDU C 1 O4 O 0.1603(6) 0.2068(3) 0.3269(11) 0.120(3) Uani 0.635(6) 1 d PDU C 1 O1' O 0.3104(9) 0.1634(9) 0.346(2) 0.093(4) Uani 0.365(6) 1 d PDU C 2 O2' O 0.1635(9) 0.1726(8) 0.2246(11) 0.100(3) Uani 0.365(6) 1 d PDU C 2 O3' O 0.1922(10) 0.0868(5) 0.3431(16) 0.114(3) Uani 0.365(6) 1 d PDU C 2 O4' O 0.1582(9) 0.1766(7) 0.4415(12) 0.106(3) Uani 0.365(6) 1 d PDU C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0553(3) 0.0375(2) 0.0486(2) 0.00033(19) 0.00188(17) 0.00197(18) N1 0.047(2) 0.046(3) 0.048(3) -0.005(2) 0.001(2) 0.002(2) N2 0.069(3) 0.058(3) 0.077(3) 0.012(3) 0.002(3) 0.010(3) N3 0.052(3) 0.038(3) 0.051(3) -0.005(2) -0.003(2) 0.0069(19) N4 0.050(3) 0.042(3) 0.050(3) -0.006(2) -0.004(2) -0.004(2) N5 0.045(2) 0.041(3) 0.048(2) 0.000(2) 0.004(2) 0.0014(19) N6 0.043(2) 0.042(3) 0.045(2) -0.001(2) 0.0066(19) -0.0012(19) N7 0.044(2) 0.038(2) 0.057(3) 0.001(2) 0.007(2) 0.0045(19) N8 0.053(3) 0.047(3) 0.049(3) 0.007(2) 0.009(2) 0.000(2) N9 0.082(5) 0.155(6) 0.124(5) 0.039(5) 0.019(4) 0.022(4) C1 0.053(3) 0.054(4) 0.061(4) -0.002(3) -0.003(3) 0.000(3) C2 0.068(4) 0.070(4) 0.061(4) 0.003(3) -0.009(3) 0.016(3) C3 0.057(3) 0.043(3) 0.067(4) 0.002(3) 0.000(3) 0.006(3) C4 0.044(3) 0.032(3) 0.051(3) -0.003(2) 0.010(2) 0.005(2) C5 0.043(3) 0.037(3) 0.047(3) -0.006(2) 0.015(2) 0.002(2) C6 0.082(4) 0.045(3) 0.062(4) -0.011(3) 0.001(3) -0.013(3) C7 0.042(3) 0.041(3) 0.042(3) -0.001(2) 0.005(2) -0.003(2) C8 0.035(3) 0.055(3) 0.053(3) 0.005(3) 0.003(2) -0.010(2) C9 0.051(3) 0.086(5) 0.052(3) -0.016(3) -0.002(3) 0.003(3) C10 0.057(4) 0.137(7) 0.052(4) -0.021(4) -0.001(3) -0.005(4) C11 0.057(4) 0.133(7) 0.058(4) 0.018(5) -0.008(3) -0.009(4) C12 0.074(4) 0.087(5) 0.072(5) 0.010(4) -0.017(4) 0.008(4) C13 0.071(4) 0.063(4) 0.059(4) -0.003(3) -0.014(3) -0.001(3) C14 0.037(3) 0.044(3) 0.042(3) 0.004(2) 0.001(2) 0.006(2) C15 0.043(3) 0.053(3) 0.041(3) 0.005(2) -0.002(2) -0.002(2) C16 0.045(3) 0.063(4) 0.063(4) 0.003(3) 0.008(3) -0.008(3) C17 0.061(4) 0.081(5) 0.091(5) 0.025(4) 0.006(4) -0.016(3) C18 0.053(4) 0.116(6) 0.068(4) 0.025(4) 0.015(3) -0.009(4) C19 0.073(4) 0.113(6) 0.056(4) 0.003(4) 0.023(3) 0.016(4) C20 0.062(4) 0.068(4) 0.062(4) -0.002(3) 0.021(3) -0.006(3) C21 0.045(3) 0.040(3) 0.053(3) 0.002(3) 0.007(2) 0.003(2) C22 0.058(6) 0.041(6) 0.058(7) 0.000(5) 0.007(5) 0.006(5) C22' 0.068(7) 0.049(6) 0.073(7) 0.003(6) 0.027(6) 0.007(5) C23 0.048(3) 0.034(3) 0.042(3) 0.000(2) 0.001(2) 0.001(2) C24 0.047(3) 0.042(3) 0.051(3) 0.004(3) 0.003(2) 0.007(2) C25 0.051(3) 0.051(3) 0.056(3) 0.008(3) 0.016(3) 0.004(3) C26 0.052(3) 0.043(3) 0.067(4) 0.006(3) 0.010(3) 0.010(2) C27 0.068(5) 0.180(6) 0.096(5) 0.038(5) 0.004(4) 0.021(5) C28 0.158(7) 0.260(8) 0.167(7) 0.020(7) 0.001(6) 0.019(7) Cl1 0.0565(9) 0.0734(10) 0.0659(10) 0.0001(8) 0.0046(7) -0.0087(7) O1 0.060(4) 0.119(5) 0.088(5) -0.024(5) 0.002(4) -0.012(4) O2 0.083(4) 0.138(6) 0.088(5) -0.036(5) -0.007(4) -0.022(4) O3 0.090(4) 0.138(6) 0.095(5) 0.035(5) 0.026(4) -0.011(4) O4 0.097(5) 0.102(5) 0.163(6) 0.012(5) 0.002(5) 0.013(4) O1' 0.069(7) 0.115(7) 0.094(7) -0.012(7) 0.004(6) -0.019(6) O2' 0.077(6) 0.135(7) 0.089(6) 0.023(6) -0.001(5) -0.007(6) O3' 0.104(6) 0.103(7) 0.136(7) 0.005(6) 0.007(6) -0.019(6) O4' 0.085(6) 0.133(7) 0.103(6) -0.020(6) 0.027(6) -0.012(6) _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 N1 2.388(4) . ? Ag1 N8 2.418(4) 4_565 ? Ag1 N7 2.423(4) . ? Ag1 N6 2.491(4) . ? Ag1 N3 2.524(4) . ? N1 C1 1.328(6) . ? N1 C4 1.329(6) . ? N2 C2 1.317(7) . ? N2 C3 1.327(6) . ? N3 C5 1.269(6) . ? N3 N4 1.388(5) . ? N4 C7 1.274(6) . ? N5 C14 1.288(6) . ? N5 N6 1.388(5) . ? N6 C21 1.266(5) . ? N7 C26 1.324(6) . ? N7 C23 1.344(6) . ? N8 C25 1.312(6) . ? N8 C24 1.321(6) . ? N8 Ag1 2.418(4) 4_566 ? N9 C27 1.043(8) . ? C1 C2 1.377(8) . ? C3 C4 1.373(7) . ? C4 C5 1.479(6) . ? C5 C6 1.504(5) . ? C7 C8 1.479(6) . ? C7 C14 1.500(6) . ? C8 C9 1.371(7) . ? C8 C13 1.379(8) . ? C9 C10 1.371(8) . ? C10 C11 1.359(9) . ? C11 C12 1.337(9) . ? C12 C13 1.381(7) . ? C14 C15 1.460(7) . ? C15 C16 1.372(7) . ? C15 C20 1.392(7) . ? C16 C17 1.378(7) . ? C17 C18 1.363(9) . ? C18 C19 1.387(9) . ? C19 C20 1.361(8) . ? C21 C23 1.472(7) . ? C21 C22' 1.510(6) . ? C21 C22 1.513(6) . ? C23 C24 1.379(6) . ? C25 C26 1.377(7) . ? C27 C28 1.460(5) . ? Cl1 O3 1.387(6) . ? Cl1 O3' 1.391(10) . ? Cl1 O2' 1.391(10) . ? Cl1 O4' 1.406(10) . ? Cl1 O4 1.407(7) . ? Cl1 O2 1.408(6) . ? Cl1 O1 1.409(7) . ? Cl1 O1' 1.410(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 N1 Ag1 N8 92.19(14) . 4_565 ? N1 Ag1 N7 164.39(13) . . ? N8 Ag1 N7 94.60(14) 4_565 . ? N1 Ag1 N6 129.01(13) . . ? N8 Ag1 N6 86.30(13) 4_565 . ? N7 Ag1 N6 65.57(13) . . ? N1 Ag1 N3 66.02(13) . . ? N8 Ag1 N3 126.85(13) 4_565 . ? N7 Ag1 N3 119.55(13) . . ? N6 Ag1 N3 74.62(13) . . ? C1 N1 C4 116.9(5) . . ? C1 N1 Ag1 122.4(3) . . ? C4 N1 Ag1 119.9(3) . . ? C2 N2 C3 115.8(5) . . ? C5 N3 N4 117.7(4) . . ? C5 N3 Ag1 115.8(3) . . ? N4 N3 Ag1 118.9(3) . . ? C7 N4 N3 114.8(4) . . ? C14 N5 N6 114.3(4) . . ? C21 N6 N5 118.4(4) . . ? C21 N6 Ag1 117.4(3) . . ? N5 N6 Ag1 117.8(3) . . ? C26 N7 C23 116.0(4) . . ? C26 N7 Ag1 126.0(3) . . ? C23 N7 Ag1 118.0(3) . . ? C25 N8 C24 116.0(4) . . ? C25 N8 Ag1 121.7(3) . 4_566 ? C24 N8 Ag1 118.7(3) . 4_566 ? N1 C1 C2 121.3(5) . . ? N2 C2 C1 122.4(5) . . ? N2 C3 C4 122.8(5) . . ? N1 C4 C3 120.8(5) . . ? N1 C4 C5 116.8(4) . . ? C3 C4 C5 122.4(5) . . ? N3 C5 C4 115.9(4) . . ? N3 C5 C6 124.7(5) . . ? C4 C5 C6 119.3(4) . . ? N4 C7 C8 118.0(4) . . ? N4 C7 C14 124.4(4) . . ? C8 C7 C14 117.5(4) . . ? C9 C8 C13 117.9(5) . . ? C9 C8 C7 121.7(5) . . ? C13 C8 C7 120.4(5) . . ? C8 C9 C10 120.4(6) . . ? C11 C10 C9 120.8(6) . . ? C12 C11 C10 119.9(6) . . ? C11 C12 C13 120.2(6) . . ? C8 C13 C12 120.8(6) . . ? N5 C14 C15 118.8(4) . . ? N5 C14 C7 122.5(4) . . ? C15 C14 C7 118.5(4) . . ? C16 C15 C20 118.1(5) . . ? C16 C15 C14 120.9(5) . . ? C20 C15 C14 121.0(5) . . ? C15 C16 C17 120.8(6) . . ? C18 C17 C16 120.5(6) . . ? C17 C18 C19 119.4(6) . . ? C20 C19 C18 119.9(6) . . ? C19 C20 C15 121.3(6) . . ? N6 C21 C23 115.8(4) . . ? N6 C21 C22' 122.1(7) . . ? C23 C21 C22' 120.5(7) . . ? N6 C21 C22 123.7(7) . . ? C23 C21 C22 118.0(7) . . ? C22' C21 C22 27.0(6) . . ? N7 C23 C24 120.3(4) . . ? N7 C23 C21 117.5(4) . . ? C24 C23 C21 122.2(4) . . ? N8 C24 C23 123.3(5) . . ? N8 C25 C26 122.0(5) . . ? N7 C26 C25 122.5(5) . . ? N9 C27 C28 165.2(13) . . ? O3 Cl1 O3' 57.0(6) . . ? O3 Cl1 O2' 134.3(6) . . ? O3' Cl1 O2' 110.8(7) . . ? O3 Cl1 O4' 53.5(6) . . ? O3' Cl1 O4' 109.8(7) . . ? O2' Cl1 O4' 109.2(7) . . ? O3 Cl1 O4 108.6(5) . . ? O3' Cl1 O4 148.0(7) . . ? O2' Cl1 O4 56.1(6) . . ? O4' Cl1 O4 58.6(7) . . ? O3 Cl1 O2 109.3(5) . . ? O3' Cl1 O2 60.0(6) . . ? O2' Cl1 O2 53.0(6) . . ? O4' Cl1 O2 139.6(6) . . ? O4 Cl1 O2 107.5(5) . . ? O3 Cl1 O1 111.9(6) . . ? O3' Cl1 O1 103.1(9) . . ? O2' Cl1 O1 113.8(8) . . ? O4' Cl1 O1 110.0(8) . . ? O4 Cl1 O1 108.9(6) . . ? O2 Cl1 O1 110.4(6) . . ? O3 Cl1 O1' 116.8(10) . . ? O3' Cl1 O1' 109.9(9) . . ? O2' Cl1 O1' 108.7(9) . . ? O4' Cl1 O1' 108.4(9) . . ? O4 Cl1 O1' 102.1(10) . . ? O2 Cl1 O1' 111.8(10) . . ? O1 Cl1 O1' 7.1(13) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.824 _refine_diff_density_min -0.407 _refine_diff_density_rms 0.075