# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email yuanjingkun@126.com _publ_contact_author_name 'Jing-kun Yuan' loop_ _publ_author_name 'Hui Wu' 'Jingkun Yuan' 'Ying Bai' 'Guolong Pan' 'Hua Wang' 'Jin Kong' 'Xuyang Fan' 'Hongmei Liu' data_1 _database_code_depnum_ccdc_archive 'CCDC 831425' #TrackingRef 'Complex-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H46 Ag2 N16 O14' _chemical_formula_weight 1406.85 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' Ag Ag -0.8971 1.1015 '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' H H 0.0000 0.0000 '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 8.6538(12) _cell_length_b 13.3823(19) _cell_length_c 13.6460(19) _cell_angle_alpha 67.8070(10) _cell_angle_beta 79.521(2) _cell_angle_gamma 88.5650(10) _cell_volume 1437.2(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 0.764 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.783 _exptl_absorpt_correction_T_max 0.832 _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 'Bruker APEX II area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10975 _diffrn_reflns_av_R_equivalents 0.0197 _diffrn_reflns_av_sigmaI/netI 0.0340 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5573 _reflns_number_gt 4363 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART APEX II' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.6262P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5573 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0543 _refine_ls_R_factor_gt 0.0384 _refine_ls_wR_factor_ref 0.0858 _refine_ls_wR_factor_gt 0.0786 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _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 0.65158(3) 0.072820(19) 0.46076(2) 0.06018(11) Uani 1 1 d . . . N1 N 0.4047(3) 0.07606(18) 0.28237(18) 0.0470(6) Uani 1 1 d . . . N2 N 0.3658(3) 0.3230(2) 0.3128(2) 0.0565(7) Uani 1 1 d . . . H2A H 0.3167 0.3558 0.2609 0.068 Uiso 1 1 calc R . . N3 N 0.5159(3) 0.20693(18) 0.40953(19) 0.0472(6) Uani 1 1 d . . . N4 N 0.0588(3) 0.17646(19) 0.39331(19) 0.0515(6) Uani 1 1 d . . . H4 H 0.0210 0.2151 0.3375 0.062 Uiso 1 1 calc R . . N5 N 0.1958(3) 0.05295(18) 0.49537(18) 0.0448(5) Uani 1 1 d . . . C1 C 0.3218(5) 0.1672(3) -0.1041(3) 0.0778(11) Uani 1 1 d . . . H1 H 0.2894 0.1989 -0.1701 0.093 Uiso 1 1 calc R . . C2 C 0.4513(5) 0.2085(3) -0.0856(3) 0.0840(12) Uani 1 1 d . . . H2 H 0.5076 0.2686 -0.1392 0.101 Uiso 1 1 calc R . . C3 C 0.4989(4) 0.1611(3) 0.0129(3) 0.0698(10) Uani 1 1 d . . . H3 H 0.5887 0.1891 0.0238 0.084 Uiso 1 1 calc R . . C4 C 0.4161(4) 0.0734(2) 0.0951(2) 0.0528(7) Uani 1 1 d . . . C5 C 0.2887(4) 0.0339(3) 0.0731(3) 0.0705(10) Uani 1 1 d . . . H5 H 0.2313 -0.0260 0.1261 0.085 Uiso 1 1 calc R . . C6 C 0.2415(5) 0.0802(4) -0.0261(3) 0.0811(11) Uani 1 1 d . . . H6 H 0.1542 0.0508 -0.0384 0.097 Uiso 1 1 calc R . . C7 C 0.4642(4) 0.0240(3) 0.2040(2) 0.0630(9) Uani 1 1 d . . . H7A H 0.4278 -0.0514 0.2364 0.076 Uiso 1 1 calc R . . H7B H 0.5782 0.0262 0.1930 0.076 Uiso 1 1 calc R . . C8 C 0.4752(4) 0.1867(2) 0.2407(2) 0.0534(7) Uani 1 1 d . . . H8A H 0.4288 0.2312 0.1798 0.064 Uiso 1 1 calc R . . H8B H 0.5869 0.1850 0.2148 0.064 Uiso 1 1 calc R . . C9 C 0.4534(3) 0.2375(2) 0.3217(2) 0.0469(7) Uani 1 1 d . . . C10 C 0.3676(4) 0.3498(2) 0.4006(3) 0.0548(8) Uani 1 1 d . . . C11 C 0.2924(4) 0.4282(3) 0.4337(4) 0.0773(11) Uani 1 1 d . . . H11 H 0.2284 0.4772 0.3928 0.093 Uiso 1 1 calc R . . C12 C 0.3172(5) 0.4295(3) 0.5283(4) 0.0878(13) Uani 1 1 d . . . H12 H 0.2687 0.4808 0.5527 0.105 Uiso 1 1 calc R . . C13 C 0.4119(5) 0.3575(3) 0.5897(3) 0.0831(12) Uani 1 1 d . . . H13 H 0.4259 0.3617 0.6540 0.100 Uiso 1 1 calc R . . C14 C 0.4860(4) 0.2797(3) 0.5582(3) 0.0667(9) Uani 1 1 d . . . H14 H 0.5495 0.2312 0.5999 0.080 Uiso 1 1 calc R . . C15 C 0.4625(3) 0.2763(2) 0.4613(2) 0.0473(7) Uani 1 1 d . . . C16 C 0.2338(3) 0.0737(3) 0.3025(2) 0.0519(7) Uani 1 1 d . . . H16A H 0.1942 0.0023 0.3137 0.062 Uiso 1 1 calc R . . H16B H 0.1994 0.1249 0.2391 0.062 Uiso 1 1 calc R . . C17 C 0.1640(3) 0.1003(2) 0.3976(2) 0.0454(7) Uani 1 1 d . . . C18 C 0.0215(3) 0.1822(2) 0.4937(2) 0.0489(7) Uani 1 1 d . . . C19 C -0.0755(4) 0.2477(3) 0.5331(3) 0.0676(9) Uani 1 1 d . . . H19 H -0.1357 0.2983 0.4903 0.081 Uiso 1 1 calc R . . C20 C -0.0784(4) 0.2343(3) 0.6377(3) 0.0718(10) Uani 1 1 d . . . H20 H -0.1415 0.2773 0.6667 0.086 Uiso 1 1 calc R . . C21 C 0.0101(4) 0.1582(3) 0.7019(3) 0.0659(9) Uani 1 1 d . . . H21 H 0.0057 0.1521 0.7725 0.079 Uiso 1 1 calc R . . C22 C 0.1040(4) 0.0918(3) 0.6636(2) 0.0565(8) Uani 1 1 d . . . H22 H 0.1621 0.0401 0.7072 0.068 Uiso 1 1 calc R . . C23 C 0.1088(3) 0.1048(2) 0.5574(2) 0.0446(7) Uani 1 1 d . . . O1 O 0.8605(2) 0.66396(17) -0.18189(16) 0.0579(5) Uani 1 1 d . . . O2 O 0.6534(5) 0.4993(3) -0.1131(3) 0.1412(16) Uani 1 1 d . . . O3 O 0.6508(4) 0.3811(2) 0.0364(3) 0.1218(12) Uani 1 1 d . . . O4 O 0.8427(5) 0.4375(3) 0.3102(2) 0.1327(14) Uani 1 1 d . . . O5 O 1.0081(5) 0.5694(3) 0.2733(3) 0.1320(14) Uani 1 1 d . . . O6 O 1.1134(3) 0.8444(2) -0.0810(3) 0.0957(9) Uani 1 1 d . . . O7 O 1.1118(3) 0.7921(2) -0.2116(2) 0.0841(8) Uani 1 1 d . . . N6 N 0.6903(3) 0.4698(2) -0.0286(3) 0.0635(7) Uani 1 1 d . . . N7 N 0.9186(6) 0.5205(4) 0.2476(3) 0.0973(12) Uani 1 1 d . . . N8 N 1.0704(3) 0.7817(2) -0.1172(3) 0.0633(7) Uani 1 1 d . . . C24 C 0.8717(3) 0.6336(2) -0.0852(2) 0.0449(7) Uani 1 1 d . . . C25 C 0.7876(3) 0.5383(2) -0.0009(2) 0.0478(7) Uani 1 1 d . . . C26 C 0.8016(4) 0.5038(3) 0.1051(3) 0.0594(8) Uani 1 1 d . . . H26 H 0.7464 0.4416 0.1557 0.071 Uiso 1 1 calc R . . C27 C 0.8975(4) 0.5618(3) 0.1359(3) 0.0634(9) Uani 1 1 d . . . C28 C 0.9802(4) 0.6535(3) 0.0636(3) 0.0613(9) Uani 1 1 d . . . H28 H 1.0428 0.6927 0.0864 0.074 Uiso 1 1 calc R . . C29 C 0.9697(3) 0.6873(2) -0.0437(2) 0.0489(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.05466(16) 0.05508(16) 0.07135(19) -0.02185(13) -0.01910(12) 0.01186(11) N1 0.0509(14) 0.0474(14) 0.0405(13) -0.0135(11) -0.0108(11) 0.0090(11) N2 0.0562(16) 0.0527(15) 0.0603(17) -0.0141(13) -0.0271(13) 0.0054(13) N3 0.0438(13) 0.0497(14) 0.0477(15) -0.0157(12) -0.0142(11) 0.0028(11) N4 0.0543(15) 0.0481(14) 0.0383(14) -0.0016(11) -0.0077(11) 0.0040(12) N5 0.0453(13) 0.0435(13) 0.0384(13) -0.0081(11) -0.0055(11) -0.0015(10) C1 0.091(3) 0.089(3) 0.057(2) -0.029(2) -0.021(2) 0.018(2) C2 0.113(3) 0.079(3) 0.049(2) -0.015(2) -0.007(2) -0.015(2) C3 0.068(2) 0.083(3) 0.059(2) -0.030(2) -0.0043(18) -0.0126(19) C4 0.0587(19) 0.0542(18) 0.0466(18) -0.0229(15) -0.0044(15) 0.0064(15) C5 0.075(2) 0.075(2) 0.056(2) -0.0229(19) 0.0004(18) -0.0123(19) C6 0.067(2) 0.115(3) 0.071(3) -0.046(3) -0.014(2) -0.007(2) C7 0.074(2) 0.063(2) 0.054(2) -0.0261(17) -0.0126(17) 0.0201(17) C8 0.0458(17) 0.066(2) 0.0466(18) -0.0202(16) -0.0048(14) -0.0066(15) C9 0.0376(15) 0.0498(17) 0.0481(18) -0.0132(14) -0.0061(13) -0.0053(13) C10 0.0492(18) 0.0494(18) 0.065(2) -0.0192(16) -0.0129(16) 0.0004(14) C11 0.071(2) 0.063(2) 0.098(3) -0.031(2) -0.015(2) 0.0127(18) C12 0.101(3) 0.073(3) 0.091(3) -0.044(3) 0.008(3) -0.002(2) C13 0.114(3) 0.076(3) 0.059(2) -0.033(2) 0.003(2) -0.019(2) C14 0.078(2) 0.062(2) 0.057(2) -0.0170(18) -0.0141(18) -0.0102(18) C15 0.0427(16) 0.0484(17) 0.0478(18) -0.0146(14) -0.0082(13) -0.0049(13) C16 0.0531(18) 0.0555(18) 0.0430(17) -0.0155(14) -0.0041(14) -0.0099(14) C17 0.0421(16) 0.0429(16) 0.0431(17) -0.0091(13) -0.0030(13) -0.0084(13) C18 0.0491(17) 0.0412(16) 0.0446(18) -0.0061(14) -0.0010(13) -0.0043(13) C19 0.071(2) 0.0508(19) 0.068(2) -0.0120(17) -0.0043(18) 0.0109(17) C20 0.077(2) 0.063(2) 0.076(3) -0.035(2) 0.003(2) 0.0002(19) C21 0.067(2) 0.078(2) 0.054(2) -0.0309(19) 0.0016(17) -0.0169(19) C22 0.0525(18) 0.063(2) 0.0480(19) -0.0140(16) -0.0090(15) -0.0048(15) C23 0.0451(16) 0.0426(16) 0.0399(16) -0.0102(13) -0.0037(13) -0.0073(13) O1 0.0602(13) 0.0565(13) 0.0442(13) -0.0006(10) -0.0177(10) -0.0077(10) O2 0.210(4) 0.103(2) 0.086(2) 0.0151(19) -0.069(3) -0.084(3) O3 0.152(3) 0.0728(19) 0.107(2) 0.0106(18) -0.031(2) -0.054(2) O4 0.224(4) 0.107(3) 0.0471(18) -0.0119(18) -0.018(2) 0.031(3) O5 0.181(4) 0.166(4) 0.081(2) -0.066(2) -0.065(2) 0.038(3) O6 0.090(2) 0.0753(18) 0.132(3) -0.0455(18) -0.0291(18) -0.0141(15) O7 0.0703(17) 0.0926(19) 0.0690(18) -0.0071(15) -0.0103(14) -0.0290(14) N6 0.0613(17) 0.0465(16) 0.0649(19) -0.0027(15) -0.0072(15) -0.0042(13) N7 0.146(4) 0.103(3) 0.050(2) -0.036(2) -0.025(2) 0.045(3) N8 0.0460(16) 0.0584(18) 0.082(2) -0.0177(17) -0.0228(15) 0.0020(13) C24 0.0376(15) 0.0408(15) 0.0490(18) -0.0087(14) -0.0095(13) 0.0090(12) C25 0.0440(16) 0.0406(16) 0.0498(19) -0.0089(14) -0.0056(13) 0.0067(13) C26 0.069(2) 0.0490(18) 0.0446(19) -0.0068(15) 0.0035(16) 0.0134(16) C27 0.087(3) 0.063(2) 0.0400(19) -0.0192(17) -0.0157(17) 0.0280(19) C28 0.066(2) 0.064(2) 0.068(2) -0.0361(19) -0.0240(18) 0.0197(17) C29 0.0429(16) 0.0435(16) 0.0551(19) -0.0114(14) -0.0138(14) 0.0093(13) _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 2.081(2) . ? Ag1 N5 2.086(2) 2_656 ? Ag1 Ag1 3.0799(6) 2_656 ? N1 C16 1.454(4) . ? N1 C8 1.473(4) . ? N1 C7 1.495(4) . ? N2 C9 1.336(4) . ? N2 C10 1.378(4) . ? N2 H2A 0.8600 . ? N3 C9 1.323(3) . ? N3 C15 1.389(4) . ? N4 C17 1.341(4) . ? N4 C18 1.380(4) . ? N4 H4 0.8600 . ? N5 C17 1.320(4) . ? N5 C23 1.397(3) . ? N5 Ag1 2.086(2) 2_656 ? C1 C6 1.344(5) . ? C1 C2 1.366(5) . ? C1 H1 0.9300 . ? C2 C3 1.387(5) . ? C2 H2 0.9300 . ? C3 C4 1.380(4) . ? C3 H3 0.9300 . ? C4 C5 1.362(5) . ? C4 C7 1.513(4) . ? C5 C6 1.391(5) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.485(4) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C10 C15 1.386(4) . ? C10 C11 1.395(4) . ? C11 C12 1.353(5) . ? C11 H11 0.9300 . ? C12 C13 1.380(6) . ? C12 H12 0.9300 . ? C13 C14 1.373(5) . ? C13 H13 0.9300 . ? C14 C15 1.391(4) . ? C14 H14 0.9300 . ? C16 C17 1.494(4) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C18 C23 1.385(4) . ? C18 C19 1.385(4) . ? C19 C20 1.366(5) . ? C19 H19 0.9300 . ? C20 C21 1.385(5) . ? C20 H20 0.9300 . ? C21 C22 1.373(4) . ? C21 H21 0.9300 . ? C22 C23 1.386(4) . ? C22 H22 0.9300 . ? O1 C24 1.248(3) . ? O2 N6 1.171(4) . ? O3 N6 1.195(3) . ? O4 N7 1.229(5) . ? O5 N7 1.204(5) . ? O6 N8 1.219(3) . ? O7 N8 1.227(4) . ? N6 C25 1.452(4) . ? N7 C27 1.457(5) . ? N8 C29 1.463(4) . ? C24 C29 1.439(4) . ? C24 C25 1.453(4) . ? C25 C26 1.370(4) . ? C26 C27 1.368(5) . ? C26 H26 0.9300 . ? C27 C28 1.365(5) . ? C28 C29 1.378(4) . ? C28 H28 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ag1 N5 175.15(9) . 2_656 ? N3 Ag1 Ag1 88.94(6) . 2_656 ? N5 Ag1 Ag1 95.79(6) 2_656 2_656 ? C16 N1 C8 112.4(2) . . ? C16 N1 C7 110.3(2) . . ? C8 N1 C7 109.1(2) . . ? C9 N2 C10 108.5(2) . . ? C9 N2 H2A 125.8 . . ? C10 N2 H2A 125.8 . . ? C9 N3 C15 106.2(2) . . ? C9 N3 Ag1 124.88(19) . . ? C15 N3 Ag1 128.73(19) . . ? C17 N4 C18 108.4(2) . . ? C17 N4 H4 125.8 . . ? C18 N4 H4 125.8 . . ? C17 N5 C23 105.9(2) . . ? C17 N5 Ag1 124.39(19) . 2_656 ? C23 N5 Ag1 129.71(19) . 2_656 ? C6 C1 C2 119.3(4) . . ? C6 C1 H1 120.3 . . ? C2 C1 H1 120.3 . . ? C1 C2 C3 120.2(4) . . ? C1 C2 H2 119.9 . . ? C3 C2 H2 119.9 . . ? C4 C3 C2 121.5(3) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C5 C4 C3 116.5(3) . . ? C5 C4 C7 121.8(3) . . ? C3 C4 C7 121.7(3) . . ? C4 C5 C6 122.3(3) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C1 C6 C5 120.2(4) . . ? C1 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? N1 C7 C4 116.1(2) . . ? N1 C7 H7A 108.3 . . ? C4 C7 H7A 108.3 . . ? N1 C7 H7B 108.3 . . ? C4 C7 H7B 108.3 . . ? H7A C7 H7B 107.4 . . ? N1 C8 C9 113.7(2) . . ? N1 C8 H8A 108.8 . . ? C9 C8 H8A 108.8 . . ? N1 C8 H8B 108.8 . . ? C9 C8 H8B 108.8 . . ? H8A C8 H8B 107.7 . . ? N3 C9 N2 111.3(3) . . ? N3 C9 C8 126.2(3) . . ? N2 C9 C8 122.5(3) . . ? N2 C10 C15 105.4(3) . . ? N2 C10 C11 132.5(3) . . ? C15 C10 C11 122.1(3) . . ? C12 C11 C10 116.6(4) . . ? C12 C11 H11 121.7 . . ? C10 C11 H11 121.7 . . ? C11 C12 C13 122.3(4) . . ? C11 C12 H12 118.9 . . ? C13 C12 H12 118.9 . . ? C14 C13 C12 121.6(4) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C13 C14 C15 117.4(4) . . ? C13 C14 H14 121.3 . . ? C15 C14 H14 121.3 . . ? C10 C15 N3 108.7(3) . . ? C10 C15 C14 120.0(3) . . ? N3 C15 C14 131.4(3) . . ? N1 C16 C17 113.6(2) . . ? N1 C16 H16A 108.9 . . ? C17 C16 H16A 108.9 . . ? N1 C16 H16B 108.9 . . ? C17 C16 H16B 108.9 . . ? H16A C16 H16B 107.7 . . ? N5 C17 N4 111.5(3) . . ? N5 C17 C16 125.3(3) . . ? N4 C17 C16 123.2(3) . . ? N4 C18 C23 105.3(2) . . ? N4 C18 C19 132.6(3) . . ? C23 C18 C19 122.1(3) . . ? C20 C19 C18 116.7(3) . . ? C20 C19 H19 121.7 . . ? C18 C19 H19 121.7 . . ? C19 C20 C21 121.8(3) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C22 C21 C20 121.6(3) . . ? C22 C21 H21 119.2 . . ? C20 C21 H21 119.2 . . ? C21 C22 C23 117.3(3) . . ? C21 C22 H22 121.4 . . ? C23 C22 H22 121.4 . . ? C18 C23 C22 120.6(3) . . ? C18 C23 N5 108.9(2) . . ? C22 C23 N5 130.6(3) . . ? O2 N6 O3 120.3(3) . . ? O2 N6 C25 121.3(3) . . ? O3 N6 C25 118.3(3) . . ? O5 N7 O4 123.9(4) . . ? O5 N7 C27 118.5(5) . . ? O4 N7 C27 117.6(4) . . ? O6 N8 O7 123.0(3) . . ? O6 N8 C29 118.3(3) . . ? O7 N8 C29 118.6(3) . . ? O1 C24 C29 124.5(3) . . ? O1 C24 C25 123.6(3) . . ? C29 C24 C25 111.9(3) . . ? C26 C25 N6 116.4(3) . . ? C26 C25 C24 123.7(3) . . ? N6 C25 C24 119.8(3) . . ? C27 C26 C25 119.4(3) . . ? C27 C26 H26 120.3 . . ? C25 C26 H26 120.3 . . ? C28 C27 C26 121.7(3) . . ? C28 C27 N7 119.5(4) . . ? C26 C27 N7 118.7(4) . . ? C27 C28 C29 119.3(3) . . ? C27 C28 H28 120.4 . . ? C29 C28 H28 120.4 . . ? C28 C29 C24 123.9(3) . . ? C28 C29 N8 116.0(3) . . ? C24 C29 N8 120.0(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N5 Ag1 N3 C9 91.2(11) 2_656 . . . ? Ag1 Ag1 N3 C9 -76.0(2) 2_656 . . . ? N5 Ag1 N3 C15 -94.3(11) 2_656 . . . ? Ag1 Ag1 N3 C15 98.6(2) 2_656 . . . ? C6 C1 C2 C3 -0.1(6) . . . . ? C1 C2 C3 C4 -1.5(6) . . . . ? C2 C3 C4 C5 2.1(5) . . . . ? C2 C3 C4 C7 -177.7(3) . . . . ? C3 C4 C5 C6 -1.2(5) . . . . ? C7 C4 C5 C6 178.6(3) . . . . ? C2 C1 C6 C5 1.0(6) . . . . ? C4 C5 C6 C1 -0.3(6) . . . . ? C16 N1 C7 C4 58.6(4) . . . . ? C8 N1 C7 C4 -65.3(3) . . . . ? C5 C4 C7 N1 -95.2(4) . . . . ? C3 C4 C7 N1 84.6(4) . . . . ? C16 N1 C8 C9 70.3(3) . . . . ? C7 N1 C8 C9 -167.1(2) . . . . ? C15 N3 C9 N2 1.2(3) . . . . ? Ag1 N3 C9 N2 176.73(18) . . . . ? C15 N3 C9 C8 -179.3(3) . . . . ? Ag1 N3 C9 C8 -3.8(4) . . . . ? C10 N2 C9 N3 -1.2(3) . . . . ? C10 N2 C9 C8 179.3(3) . . . . ? N1 C8 C9 N3 66.6(4) . . . . ? N1 C8 C9 N2 -114.0(3) . . . . ? C9 N2 C10 C15 0.7(3) . . . . ? C9 N2 C10 C11 -177.1(3) . . . . ? N2 C10 C11 C12 177.8(4) . . . . ? C15 C10 C11 C12 0.3(5) . . . . ? C10 C11 C12 C13 0.1(6) . . . . ? C11 C12 C13 C14 -0.3(6) . . . . ? C12 C13 C14 C15 0.2(6) . . . . ? N2 C10 C15 N3 0.0(3) . . . . ? C11 C10 C15 N3 178.1(3) . . . . ? N2 C10 C15 C14 -178.5(3) . . . . ? C11 C10 C15 C14 -0.5(5) . . . . ? C9 N3 C15 C10 -0.7(3) . . . . ? Ag1 N3 C15 C10 -176.04(19) . . . . ? C9 N3 C15 C14 177.6(3) . . . . ? Ag1 N3 C15 C14 2.3(5) . . . . ? C13 C14 C15 C10 0.2(5) . . . . ? C13 C14 C15 N3 -178.0(3) . . . . ? C8 N1 C16 C17 -71.4(3) . . . . ? C7 N1 C16 C17 166.6(2) . . . . ? C23 N5 C17 N4 -2.0(3) . . . . ? Ag1 N5 C17 N4 178.30(17) 2_656 . . . ? C23 N5 C17 C16 178.3(3) . . . . ? Ag1 N5 C17 C16 -1.4(4) 2_656 . . . ? C18 N4 C17 N5 1.7(3) . . . . ? C18 N4 C17 C16 -178.6(3) . . . . ? N1 C16 C17 N5 -52.8(4) . . . . ? N1 C16 C17 N4 127.6(3) . . . . ? C17 N4 C18 C23 -0.6(3) . . . . ? C17 N4 C18 C19 177.9(3) . . . . ? N4 C18 C19 C20 -176.7(3) . . . . ? C23 C18 C19 C20 1.5(5) . . . . ? C18 C19 C20 C21 -0.6(5) . . . . ? C19 C20 C21 C22 -0.7(5) . . . . ? C20 C21 C22 C23 0.9(5) . . . . ? N4 C18 C23 C22 177.4(3) . . . . ? C19 C18 C23 C22 -1.3(4) . . . . ? N4 C18 C23 N5 -0.6(3) . . . . ? C19 C18 C23 N5 -179.3(3) . . . . ? C21 C22 C23 C18 0.0(4) . . . . ? C21 C22 C23 N5 177.5(3) . . . . ? C17 N5 C23 C18 1.6(3) . . . . ? Ag1 N5 C23 C18 -178.75(18) 2_656 . . . ? C17 N5 C23 C22 -176.1(3) . . . . ? Ag1 N5 C23 C22 3.5(4) 2_656 . . . ? O2 N6 C25 C26 169.3(4) . . . . ? O3 N6 C25 C26 -12.2(4) . . . . ? O2 N6 C25 C24 -14.7(5) . . . . ? O3 N6 C25 C24 163.8(3) . . . . ? O1 C24 C25 C26 178.9(3) . . . . ? C29 C24 C25 C26 -0.5(4) . . . . ? O1 C24 C25 N6 3.3(4) . . . . ? C29 C24 C25 N6 -176.2(2) . . . . ? N6 C25 C26 C27 176.9(3) . . . . ? C24 C25 C26 C27 1.1(4) . . . . ? C25 C26 C27 C28 0.0(5) . . . . ? C25 C26 C27 N7 -176.3(3) . . . . ? O5 N7 C27 C28 0.7(5) . . . . ? O4 N7 C27 C28 -179.7(3) . . . . ? O5 N7 C27 C26 177.0(4) . . . . ? O4 N7 C27 C26 -3.3(5) . . . . ? C26 C27 C28 C29 -1.5(5) . . . . ? N7 C27 C28 C29 174.7(3) . . . . ? C27 C28 C29 C24 2.1(4) . . . . ? C27 C28 C29 N8 -175.7(3) . . . . ? O1 C24 C29 C28 179.5(3) . . . . ? C25 C24 C29 C28 -1.1(4) . . . . ? O1 C24 C29 N8 -2.8(4) . . . . ? C25 C24 C29 N8 176.6(2) . . . . ? O6 N8 C29 C28 -24.3(4) . . . . ? O7 N8 C29 C28 153.3(3) . . . . ? O6 N8 C29 C24 157.8(3) . . . . ? O7 N8 C29 C24 -24.6(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C19 H19 O4 0.93 2.50 3.325(5) 148.4 1_455 N2 H2A O1 0.86 2.10 2.842(3) 143.7 2_665 N2 H2A O2 0.86 2.19 2.891(4) 139.1 2_665 N4 H4 O1 0.86 2.21 2.839(3) 130.1 2_665 N4 H4 O7 0.86 2.26 3.002(4) 143.9 2_665 C12 H12 O4 0.93 2.54 3.416(5) 156.8 2_666 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.577 _refine_diff_density_min -0.526 _refine_diff_density_rms 0.052 # Attachment 'Complex-2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 831426' #TrackingRef 'Complex-2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H68 Ag2 N18 O16' _chemical_formula_weight 1609.14 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 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 12.4814(17) _cell_length_b 18.698(3) _cell_length_c 16.038(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.682(2) _cell_angle_gamma 90.00 _cell_volume 3477.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.537 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1648 _exptl_absorpt_coefficient_mu 0.645 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.803 _exptl_absorpt_correction_T_max 0.857 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Bruker APEX II area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17486 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_sigmaI/netI 0.0357 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6107 _reflns_number_gt 4711 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART APEX II' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.6756P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6107 _refine_ls_number_parameters 473 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0954 _refine_ls_wR_factor_gt 0.0876 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 0.16806(2) 0.547733(13) 0.177740(17) 0.04620(10) Uani 1 1 d . . . N3 N 0.2471(2) 0.44845(13) 0.17357(16) 0.0368(6) Uani 1 1 d . . . N5 N 0.0656(2) 0.64133(14) 0.16293(17) 0.0410(6) Uani 1 1 d . . . N1 N 0.2038(2) 0.42005(13) -0.05651(16) 0.0372(6) Uani 1 1 d . . . N2 N 0.2826(2) 0.34465(13) 0.12229(17) 0.0390(6) Uani 1 1 d . . . N4 N -0.0721(2) 0.71059(15) 0.17555(18) 0.0467(7) Uani 1 1 d . . . C9 C 0.2265(2) 0.40783(16) 0.1015(2) 0.0359(7) Uani 1 1 d . . . C4 C 0.3675(3) 0.46695(17) -0.0947(2) 0.0415(8) Uani 1 1 d . . . C8 C 0.1486(3) 0.42755(18) 0.0092(2) 0.0413(8) Uani 1 1 d . . . H8A H 0.0807 0.3973 -0.0085 0.050 Uiso 1 1 calc R . . H8B H 0.1237 0.4767 0.0092 0.050 Uiso 1 1 calc R . . C16 C 0.3213(3) 0.40938(16) 0.2459(2) 0.0379(7) Uani 1 1 d . . . C26 C 0.2577(3) 0.6374(2) 0.3770(2) 0.0527(9) Uani 1 1 d . . . C11 C 0.3444(3) 0.34447(16) 0.2137(2) 0.0375(7) Uani 1 1 d . . . C17 C -0.0401(3) 0.64292(17) 0.16421(19) 0.0392(7) Uani 1 1 d . . . C24 C 0.1035(3) 0.71153(17) 0.1721(2) 0.0436(8) Uani 1 1 d . . . C12 C 0.4185(3) 0.29419(18) 0.2695(2) 0.0513(9) Uani 1 1 d . . . H12 H 0.4333 0.2507 0.2478 0.062 Uiso 1 1 calc R . . C10 C 0.2716(3) 0.28330(17) 0.0637(2) 0.0522(9) Uani 1 1 d . . . H10A H 0.2056 0.2896 0.0094 0.078 Uiso 1 1 calc R . . H10B H 0.2624 0.2406 0.0936 0.078 Uiso 1 1 calc R . . H10C H 0.3397 0.2793 0.0496 0.078 Uiso 1 1 calc R . . N8 N 0.4103(3) 0.7279(2) 0.3861(2) 0.0620(8) Uani 1 1 d . . . C1 C 0.5181(3) 0.4518(3) -0.1852(3) 0.0718(12) Uani 1 1 d . . . H1 H 0.5662 0.4461 -0.2172 0.086 Uiso 1 1 calc R . . C28 C 0.2449(3) 0.76413(19) 0.4158(2) 0.0514(9) Uani 1 1 d . . . H28 H 0.2774 0.8096 0.4262 0.062 Uiso 1 1 calc R . . C23 C 0.2061(3) 0.7409(2) 0.1716(2) 0.0616(10) Uani 1 1 d . . . H23 H 0.2636 0.7123 0.1653 0.074 Uiso 1 1 calc R . . O1 O 0.3059(3) 0.58753(16) 0.3544(2) 0.0911(10) Uani 1 1 d . . . C29 C 0.1392(3) 0.75218(19) 0.4228(2) 0.0525(9) Uani 1 1 d . . . C27 C 0.3011(3) 0.70979(18) 0.3939(2) 0.0453(8) Uani 1 1 d . . . C19 C 0.0184(3) 0.75538(19) 0.1803(2) 0.0501(9) Uani 1 1 d . . . C31 C 0.1492(3) 0.63008(18) 0.3898(2) 0.0504(9) Uani 1 1 d . . . C30 C 0.0915(3) 0.6845(2) 0.4108(2) 0.0551(9) Uani 1 1 d . . . H30 H 0.0213 0.6763 0.4169 0.066 Uiso 1 1 calc R . . C14 C 0.4464(3) 0.3771(2) 0.3910(2) 0.0619(10) Uani 1 1 d . . . H14 H 0.4825 0.3873 0.4518 0.074 Uiso 1 1 calc R . . C5 C 0.4275(3) 0.4040(2) -0.0890(3) 0.0592(10) Uani 1 1 d . . . H5 H 0.4181 0.3665 -0.0543 0.071 Uiso 1 1 calc R . . C7 C 0.2884(3) 0.47796(19) -0.0441(2) 0.0478(8) Uani 1 1 d . . . H7A H 0.3346 0.4822 0.0194 0.057 Uiso 1 1 calc R . . H7B H 0.2472 0.5227 -0.0633 0.057 Uiso 1 1 calc R . . O2 O 0.1018(3) 0.51814(17) 0.3254(2) 0.1009(12) Uani 1 1 d . . . C13 C 0.4685(3) 0.3122(2) 0.3583(2) 0.0601(10) Uani 1 1 d . . . H13 H 0.5188 0.2801 0.3980 0.072 Uiso 1 1 calc R . . C15 C 0.3725(3) 0.4266(2) 0.3357(2) 0.0524(9) Uani 1 1 d . . . H15 H 0.3576 0.4699 0.3579 0.063 Uiso 1 1 calc R . . C3 C 0.3866(3) 0.5226(2) -0.1441(3) 0.0570(10) Uani 1 1 d . . . H3 H 0.3477 0.5656 -0.1480 0.068 Uiso 1 1 calc R . . N6 N 0.0953(3) 0.55966(19) 0.3796(3) 0.0783(11) Uani 1 1 d . . . O3 O 0.0508(5) 0.54428(19) 0.4348(4) 0.172(2) Uani 1 1 d . . . C6 C 0.5023(3) 0.3965(2) -0.1351(3) 0.0707(12) Uani 1 1 d . . . H6 H 0.5415 0.3537 -0.1318 0.085 Uiso 1 1 calc R . . O7 O 0.4561(3) 0.6854(2) 0.3547(3) 0.1222(14) Uani 1 1 d . . . C2 C 0.4629(4) 0.5153(3) -0.1879(3) 0.0718(12) Uani 1 1 d . . . H2 H 0.4766 0.5537 -0.2194 0.086 Uiso 1 1 calc R . . O5 O 0.1220(3) 0.86899(18) 0.4590(3) 0.1160(14) Uani 1 1 d . . . C18 C -0.1791(3) 0.7331(2) 0.1848(3) 0.0660(11) Uani 1 1 d . . . H18A H -0.2271 0.6920 0.1806 0.099 Uiso 1 1 calc R . . H18B H -0.2188 0.7663 0.1379 0.099 Uiso 1 1 calc R . . H18C H -0.1618 0.7557 0.2421 0.099 Uiso 1 1 calc R . . C20 C 0.0321(4) 0.8288(2) 0.1914(3) 0.0721(12) Uani 1 1 d . . . H20 H -0.0242 0.8577 0.1992 0.087 Uiso 1 1 calc R . . O6 O 0.4495(3) 0.7865(2) 0.4074(3) 0.1284(16) Uani 1 1 d . . . C21 C 0.1335(5) 0.8564(2) 0.1903(3) 0.0874(15) Uani 1 1 d . . . H21 H 0.1454 0.9055 0.1961 0.105 Uiso 1 1 calc R . . C22 C 0.2184(4) 0.8137(2) 0.1809(3) 0.0803(13) Uani 1 1 d . . . H22 H 0.2859 0.8348 0.1808 0.096 Uiso 1 1 calc R . . O4 O -0.0224(3) 0.7998(2) 0.4348(3) 0.1281(16) Uani 1 1 d . . . N7 N 0.0759(3) 0.8110(2) 0.4396(3) 0.0797(11) Uani 1 1 d . . . N9 N 0.2549(4) 0.4305(3) 0.5745(3) 0.0982(13) Uani 1 1 d . . . O8 O 0.1754(4) 0.3691(3) 0.6568(3) 0.1336(16) Uani 1 1 d . . . C32 C 0.2356(5) 0.4133(4) 0.6454(4) 0.114(2) Uani 1 1 d . . . H32 H 0.2759 0.4403 0.6960 0.137 Uiso 1 1 calc R . . C34 C 0.3341(7) 0.4826(5) 0.5694(5) 0.185(4) Uani 1 1 d . . . H34A H 0.3400 0.5200 0.6119 0.277 Uiso 1 1 calc R . . H34B H 0.3079 0.5024 0.5100 0.277 Uiso 1 1 calc R . . H34C H 0.4084 0.4610 0.5829 0.277 Uiso 1 1 calc R . . C25 C 0.1171(3) 0.42050(18) -0.1480(2) 0.0426(8) Uani 1 1 d . . . H25A H 0.1555 0.4205 -0.1907 0.051 Uiso 1 1 calc R . . H25B H 0.0714 0.4638 -0.1572 0.051 Uiso 1 1 calc R . . C33 C 0.1917(8) 0.3905(4) 0.4922(4) 0.182(4) Uani 1 1 d . . . H33A H 0.1445 0.3548 0.5047 0.273 Uiso 1 1 calc R . . H33B H 0.2455 0.3679 0.4706 0.273 Uiso 1 1 calc R . . H33C H 0.1438 0.4228 0.4473 0.273 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 0.04245(16) 0.04069(17) 0.05757(17) 0.00056(12) 0.02092(12) 0.00841(12) N3 0.0381(14) 0.0349(14) 0.0425(14) 0.0028(12) 0.0207(12) 0.0030(12) N5 0.0384(15) 0.0397(16) 0.0443(15) -0.0011(12) 0.0145(12) 0.0053(12) N1 0.0332(14) 0.0404(15) 0.0400(14) 0.0003(12) 0.0157(11) -0.0012(12) N2 0.0385(14) 0.0342(15) 0.0450(15) -0.0009(12) 0.0163(12) 0.0016(12) N4 0.0422(16) 0.0456(17) 0.0503(16) -0.0057(13) 0.0146(13) 0.0087(14) C9 0.0326(16) 0.0369(18) 0.0447(18) 0.0015(14) 0.0218(14) 0.0011(14) C4 0.0381(17) 0.0405(19) 0.0459(18) -0.0025(14) 0.0154(14) -0.0114(15) C8 0.0348(17) 0.0434(18) 0.0477(18) 0.0036(15) 0.0176(15) 0.0056(14) C16 0.0358(17) 0.0376(18) 0.0441(18) 0.0044(14) 0.0193(14) 0.0024(14) C26 0.050(2) 0.050(2) 0.054(2) -0.0049(17) 0.0148(17) 0.0059(18) C11 0.0376(17) 0.0337(17) 0.0447(18) 0.0049(14) 0.0192(14) -0.0007(14) C17 0.0381(18) 0.0408(19) 0.0354(16) 0.0004(14) 0.0098(14) 0.0066(15) C24 0.0424(19) 0.0407(19) 0.0436(18) -0.0026(15) 0.0112(15) 0.0017(16) C12 0.056(2) 0.041(2) 0.058(2) 0.0066(17) 0.0231(18) 0.0098(17) C10 0.056(2) 0.0380(19) 0.058(2) -0.0060(16) 0.0161(18) 0.0056(17) N8 0.0500(19) 0.068(2) 0.073(2) -0.0056(18) 0.0288(17) -0.0003(18) C1 0.050(2) 0.093(4) 0.087(3) -0.017(3) 0.041(2) -0.025(2) C28 0.053(2) 0.048(2) 0.054(2) -0.0103(17) 0.0202(17) -0.0069(17) C23 0.050(2) 0.067(3) 0.066(2) -0.002(2) 0.0185(19) -0.008(2) O1 0.074(2) 0.0583(19) 0.143(3) -0.0257(19) 0.042(2) 0.0093(16) C29 0.048(2) 0.052(2) 0.063(2) -0.0139(18) 0.0268(18) 0.0022(18) C27 0.0395(18) 0.051(2) 0.0457(19) -0.0047(16) 0.0162(15) -0.0010(16) C19 0.049(2) 0.043(2) 0.050(2) -0.0025(16) 0.0087(16) 0.0031(17) C31 0.052(2) 0.043(2) 0.054(2) 0.0025(16) 0.0175(17) -0.0045(17) C30 0.049(2) 0.063(3) 0.059(2) 0.0008(18) 0.0251(18) -0.0065(19) C14 0.074(3) 0.066(3) 0.0395(19) 0.0011(18) 0.0135(18) 0.008(2) C5 0.054(2) 0.049(2) 0.082(3) 0.0050(19) 0.033(2) -0.0032(18) C7 0.048(2) 0.047(2) 0.050(2) -0.0048(16) 0.0211(16) -0.0079(17) O2 0.167(4) 0.062(2) 0.069(2) -0.0079(17) 0.037(2) -0.039(2) C13 0.062(2) 0.056(2) 0.053(2) 0.0118(18) 0.0103(18) 0.016(2) C15 0.063(2) 0.048(2) 0.046(2) -0.0008(16) 0.0204(17) 0.0092(18) C3 0.048(2) 0.055(2) 0.069(2) 0.0081(19) 0.0225(19) -0.0076(18) N6 0.085(3) 0.052(2) 0.108(3) 0.011(2) 0.047(2) -0.004(2) O3 0.224(5) 0.076(3) 0.315(7) -0.024(3) 0.215(6) -0.041(3) C6 0.050(2) 0.057(3) 0.112(3) -0.017(2) 0.038(2) -0.007(2) O7 0.108(3) 0.092(3) 0.216(4) -0.022(3) 0.118(3) -0.005(2) C2 0.067(3) 0.078(3) 0.083(3) 0.008(2) 0.042(2) -0.019(2) O5 0.124(3) 0.065(2) 0.194(4) -0.048(2) 0.099(3) -0.018(2) C18 0.054(2) 0.068(3) 0.078(3) -0.011(2) 0.028(2) 0.016(2) C20 0.069(3) 0.050(2) 0.083(3) -0.011(2) 0.013(2) 0.006(2) O6 0.076(2) 0.100(3) 0.230(5) -0.067(3) 0.081(3) -0.044(2) C21 0.094(4) 0.045(3) 0.104(4) -0.007(2) 0.013(3) -0.012(3) C22 0.072(3) 0.063(3) 0.098(3) 0.002(2) 0.023(3) -0.021(3) O4 0.077(2) 0.107(3) 0.229(5) -0.068(3) 0.089(3) -0.008(2) N7 0.075(3) 0.067(3) 0.109(3) -0.025(2) 0.047(2) -0.002(2) N9 0.103(3) 0.115(3) 0.064(3) 0.007(2) 0.016(2) -0.011(3) O8 0.132(4) 0.159(4) 0.107(3) -0.007(3) 0.041(3) -0.059(3) C32 0.098(4) 0.160(6) 0.079(4) -0.022(4) 0.027(3) -0.057(4) C34 0.171(7) 0.262(10) 0.105(5) 0.015(6) 0.034(5) -0.112(7) C25 0.0432(19) 0.0463(19) 0.0402(18) 0.0025(15) 0.0175(15) 0.0032(16) C33 0.329(12) 0.113(5) 0.077(4) 0.004(4) 0.042(6) -0.025(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 N3 2.115(2) . ? Ag1 N5 2.128(2) . ? N3 C9 1.326(4) . ? N3 C16 1.394(4) . ? N5 C17 1.327(4) . ? N5 C24 1.385(4) . ? N1 C8 1.464(4) . ? N1 C25 1.467(4) . ? N1 C7 1.473(4) . ? N2 C9 1.351(4) . ? N2 C11 1.381(4) . ? N2 C10 1.457(4) . ? N4 C17 1.359(4) . ? N4 C19 1.386(4) . ? N4 C18 1.459(4) . ? C9 C8 1.486(4) . ? C4 C5 1.379(5) . ? C4 C3 1.381(4) . ? C4 C7 1.506(4) . ? C16 C15 1.380(4) . ? C16 C11 1.391(4) . ? C26 O1 1.235(4) . ? C26 C27 1.446(5) . ? C26 C31 1.450(5) . ? C11 C12 1.389(4) . ? C17 C25 1.488(4) 3_565 ? C24 C19 1.386(5) . ? C24 C23 1.396(5) . ? C12 C13 1.369(5) . ? N8 O7 1.194(4) . ? N8 O6 1.196(4) . ? N8 C27 1.455(4) . ? C1 C2 1.365(6) . ? C1 C6 1.366(6) . ? C28 C27 1.353(5) . ? C28 C29 1.383(5) . ? C23 C22 1.371(6) . ? C29 C30 1.382(5) . ? C29 N7 1.438(5) . ? C19 C20 1.387(5) . ? C31 C30 1.358(5) . ? C31 N6 1.460(5) . ? C14 C15 1.375(5) . ? C14 C13 1.389(5) . ? C5 C6 1.396(5) . ? O2 N6 1.190(5) . ? C3 C2 1.383(5) . ? N6 O3 1.240(5) . ? O5 N7 1.212(4) . ? C20 C21 1.373(6) . ? C21 C22 1.380(7) . ? O4 N7 1.218(4) . ? N9 C32 1.287(7) . ? N9 C34 1.413(7) . ? N9 C33 1.467(7) . ? O8 C32 1.176(6) . ? C25 C17 1.488(4) 3_565 ? 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 N5 170.49(9) . . ? C9 N3 C16 106.3(2) . . ? C9 N3 Ag1 126.0(2) . . ? C16 N3 Ag1 127.4(2) . . ? C17 N5 C24 106.2(3) . . ? C17 N5 Ag1 125.2(2) . . ? C24 N5 Ag1 126.9(2) . . ? C8 N1 C25 110.5(2) . . ? C8 N1 C7 109.7(2) . . ? C25 N1 C7 111.0(2) . . ? C9 N2 C11 107.4(2) . . ? C9 N2 C10 127.8(3) . . ? C11 N2 C10 124.4(3) . . ? C17 N4 C19 107.2(3) . . ? C17 N4 C18 127.4(3) . . ? C19 N4 C18 125.4(3) . . ? N3 C9 N2 111.7(3) . . ? N3 C9 C8 124.8(3) . . ? N2 C9 C8 123.5(3) . . ? C5 C4 C3 118.4(3) . . ? C5 C4 C7 121.9(3) . . ? C3 C4 C7 119.6(3) . . ? N1 C8 C9 112.6(2) . . ? C15 C16 C11 120.8(3) . . ? C15 C16 N3 131.0(3) . . ? C11 C16 N3 108.2(3) . . ? O1 C26 C27 124.9(3) . . ? O1 C26 C31 123.6(3) . . ? C27 C26 C31 111.5(3) . . ? N2 C11 C12 131.6(3) . . ? N2 C11 C16 106.3(3) . . ? C12 C11 C16 122.1(3) . . ? N5 C17 N4 111.5(3) . . ? N5 C17 C25 124.2(3) . 3_565 ? N4 C17 C25 124.2(3) . 3_565 ? N5 C24 C19 109.1(3) . . ? N5 C24 C23 130.6(3) . . ? C19 C24 C23 120.3(3) . . ? C13 C12 C11 116.3(3) . . ? O7 N8 O6 121.4(4) . . ? O7 N8 C27 119.5(4) . . ? O6 N8 C27 119.1(3) . . ? C2 C1 C6 119.7(4) . . ? C27 C28 C29 120.1(3) . . ? C22 C23 C24 117.1(4) . . ? C30 C29 C28 120.8(3) . . ? C30 C29 N7 119.3(3) . . ? C28 C29 N7 119.9(3) . . ? C28 C27 C26 123.9(3) . . ? C28 C27 N8 116.1(3) . . ? C26 C27 N8 120.0(3) . . ? C24 C19 N4 106.0(3) . . ? C24 C19 C20 122.4(4) . . ? N4 C19 C20 131.6(4) . . ? C30 C31 C26 124.9(3) . . ? C30 C31 N6 116.1(3) . . ? C26 C31 N6 119.0(3) . . ? C31 C30 C29 118.7(3) . . ? C15 C14 C13 121.6(3) . . ? C4 C5 C6 120.3(4) . . ? N1 C7 C4 114.0(3) . . ? C12 C13 C14 122.0(3) . . ? C14 C15 C16 117.3(3) . . ? C4 C3 C2 121.0(4) . . ? O2 N6 O3 122.6(4) . . ? O2 N6 C31 121.2(4) . . ? O3 N6 C31 115.9(4) . . ? C1 C6 C5 120.4(4) . . ? C1 C2 C3 120.2(4) . . ? C21 C20 C19 116.1(4) . . ? C20 C21 C22 122.3(4) . . ? C23 C22 C21 121.7(4) . . ? O5 N7 O4 122.8(4) . . ? O5 N7 C29 119.3(4) . . ? O4 N7 C29 117.8(4) . . ? C32 N9 C34 125.9(5) . . ? C32 N9 C33 117.0(5) . . ? C34 N9 C33 117.0(5) . . ? O8 C32 N9 130.7(6) . . ? N1 C25 C17 111.1(3) . 3_565 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N5 Ag1 N3 C9 25.0(7) . . . . ? N5 Ag1 N3 C16 -148.0(5) . . . . ? N3 Ag1 N5 C17 58.5(7) . . . . ? N3 Ag1 N5 C24 -138.4(5) . . . . ? C16 N3 C9 N2 0.0(3) . . . . ? Ag1 N3 C9 N2 -174.19(18) . . . . ? C16 N3 C9 C8 178.2(3) . . . . ? Ag1 N3 C9 C8 4.0(4) . . . . ? C11 N2 C9 N3 -0.6(3) . . . . ? C10 N2 C9 N3 172.6(3) . . . . ? C11 N2 C9 C8 -178.7(3) . . . . ? C10 N2 C9 C8 -5.6(5) . . . . ? C25 N1 C8 C9 164.4(3) . . . . ? C7 N1 C8 C9 -73.0(3) . . . . ? N3 C9 C8 N1 128.5(3) . . . . ? N2 C9 C8 N1 -53.6(4) . . . . ? C9 N3 C16 C15 178.0(3) . . . . ? Ag1 N3 C16 C15 -7.9(5) . . . . ? C9 N3 C16 C11 0.5(3) . . . . ? Ag1 N3 C16 C11 174.63(19) . . . . ? C9 N2 C11 C12 -178.2(3) . . . . ? C10 N2 C11 C12 8.4(5) . . . . ? C9 N2 C11 C16 0.9(3) . . . . ? C10 N2 C11 C16 -172.6(3) . . . . ? C15 C16 C11 N2 -178.7(3) . . . . ? N3 C16 C11 N2 -0.9(3) . . . . ? C15 C16 C11 C12 0.5(5) . . . . ? N3 C16 C11 C12 178.3(3) . . . . ? C24 N5 C17 N4 -1.2(3) . . . . ? Ag1 N5 C17 N4 164.77(19) . . . . ? C24 N5 C17 C25 174.3(3) . . . 3_565 ? Ag1 N5 C17 C25 -19.8(4) . . . 3_565 ? C19 N4 C17 N5 1.1(4) . . . . ? C18 N4 C17 N5 -176.7(3) . . . . ? C19 N4 C17 C25 -174.4(3) . . . 3_565 ? C18 N4 C17 C25 7.9(5) . . . 3_565 ? C17 N5 C24 C19 0.9(3) . . . . ? Ag1 N5 C24 C19 -164.8(2) . . . . ? C17 N5 C24 C23 -177.3(3) . . . . ? Ag1 N5 C24 C23 17.1(5) . . . . ? N2 C11 C12 C13 178.4(3) . . . . ? C16 C11 C12 C13 -0.5(5) . . . . ? N5 C24 C23 C22 178.9(4) . . . . ? C19 C24 C23 C22 1.0(5) . . . . ? C27 C28 C29 C30 2.4(6) . . . . ? C27 C28 C29 N7 -175.5(3) . . . . ? C29 C28 C27 C26 -0.3(5) . . . . ? C29 C28 C27 N8 178.5(3) . . . . ? O1 C26 C27 C28 177.8(4) . . . . ? C31 C26 C27 C28 -2.2(5) . . . . ? O1 C26 C27 N8 -1.1(6) . . . . ? C31 C26 C27 N8 179.0(3) . . . . ? O7 N8 C27 C28 -169.4(4) . . . . ? O6 N8 C27 C28 7.2(5) . . . . ? O7 N8 C27 C26 9.6(5) . . . . ? O6 N8 C27 C26 -173.9(4) . . . . ? N5 C24 C19 N4 -0.2(4) . . . . ? C23 C24 C19 N4 178.1(3) . . . . ? N5 C24 C19 C20 179.3(3) . . . . ? C23 C24 C19 C20 -2.4(5) . . . . ? C17 N4 C19 C24 -0.5(3) . . . . ? C18 N4 C19 C24 177.3(3) . . . . ? C17 N4 C19 C20 -179.9(4) . . . . ? C18 N4 C19 C20 -2.1(6) . . . . ? O1 C26 C31 C30 -176.9(4) . . . . ? C27 C26 C31 C30 3.0(5) . . . . ? O1 C26 C31 N6 2.8(6) . . . . ? C27 C26 C31 N6 -177.2(3) . . . . ? C26 C31 C30 C29 -1.3(6) . . . . ? N6 C31 C30 C29 179.0(3) . . . . ? C28 C29 C30 C31 -1.6(5) . . . . ? N7 C29 C30 C31 176.3(3) . . . . ? C3 C4 C5 C6 -2.4(5) . . . . ? C7 C4 C5 C6 -178.4(3) . . . . ? C8 N1 C7 C4 167.9(3) . . . . ? C25 N1 C7 C4 -69.7(3) . . . . ? C5 C4 C7 N1 -51.0(4) . . . . ? C3 C4 C7 N1 133.1(3) . . . . ? C11 C12 C13 C14 0.1(6) . . . . ? C15 C14 C13 C12 0.3(6) . . . . ? C13 C14 C15 C16 -0.3(6) . . . . ? C11 C16 C15 C14 -0.1(5) . . . . ? N3 C16 C15 C14 -177.3(3) . . . . ? C5 C4 C3 C2 0.9(5) . . . . ? C7 C4 C3 C2 177.0(3) . . . . ? C30 C31 N6 O2 144.6(4) . . . . ? C26 C31 N6 O2 -35.1(6) . . . . ? C30 C31 N6 O3 -40.6(6) . . . . ? C26 C31 N6 O3 139.6(5) . . . . ? C2 C1 C6 C5 1.9(6) . . . . ? C4 C5 C6 C1 1.0(6) . . . . ? C6 C1 C2 C3 -3.4(6) . . . . ? C4 C3 C2 C1 2.0(6) . . . . ? C24 C19 C20 C21 2.6(6) . . . . ? N4 C19 C20 C21 -178.1(4) . . . . ? C19 C20 C21 C22 -1.5(7) . . . . ? C24 C23 C22 C21 0.0(7) . . . . ? C20 C21 C22 C23 0.3(8) . . . . ? C30 C29 N7 O5 172.7(4) . . . . ? C28 C29 N7 O5 -9.4(6) . . . . ? C30 C29 N7 O4 -6.3(6) . . . . ? C28 C29 N7 O4 171.5(4) . . . . ? C34 N9 C32 O8 -176.6(8) . . . . ? C33 N9 C32 O8 1.2(12) . . . . ? C8 N1 C25 C17 -64.9(3) . . . 3_565 ? C7 N1 C25 C17 173.2(3) . . . 3_565 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.703 _refine_diff_density_min -0.482 _refine_diff_density_rms 0.058 # Attachment 'Complex-3.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 831427' #TrackingRef 'Complex-3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H35 Ag N8 O7' _chemical_formula_weight 883.66 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' Ag Ag -0.8971 1.1015 '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' H H 0.0000 0.0000 '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 9.725(9) _cell_length_b 14.739(14) _cell_length_c 16.516(16) _cell_angle_alpha 65.574(9) _cell_angle_beta 81.098(9) _cell_angle_gamma 77.451(9) _cell_volume 2098(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.399 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 904 _exptl_absorpt_coefficient_mu 0.540 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.832 _exptl_absorpt_correction_T_max 0.869 _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 'Bruker APEX II area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15156 _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_av_sigmaI/netI 0.0424 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7666 _reflns_number_gt 5592 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART APEX II' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+0.3427P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7666 _refine_ls_number_parameters 532 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0764 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1587 _refine_ls_wR_factor_gt 0.1359 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.134 _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 Ag Ag 0.88301(4) 0.16580(2) 0.40447(2) 0.05197(16) Uani 1 1 d . . . O1 O 0.7653(3) 0.2466(3) 0.5089(2) 0.0624(9) Uani 1 1 d . . . O7 O 0.7306(5) 0.3390(4) 0.3327(3) 0.1053(15) Uani 1 1 d U . . O6 O 0.5391(6) 0.4238(6) 0.2915(4) 0.166(3) Uani 1 1 d U . . O5 O 0.1767(5) 0.5277(5) 0.4748(5) 0.123(2) Uani 1 1 d . . . O4 O 0.2017(5) 0.4776(4) 0.6146(4) 0.1136(18) Uani 1 1 d . . . O3 O 0.6625(8) 0.2880(5) 0.7252(4) 0.148(2) Uani 1 1 d . . . O2 O 0.6991(6) 0.1563(4) 0.6937(3) 0.124(2) Uani 1 1 d . . . N8 N 0.6118(5) 0.3735(4) 0.3507(3) 0.0695(11) Uani 1 1 d U . . N7 N 0.2420(5) 0.4783(4) 0.5405(5) 0.0796(15) Uani 1 1 d . . . N6 N 0.6541(6) 0.2442(5) 0.6766(3) 0.0901(16) Uani 1 1 d . . . N1 N 0.9850(4) 0.0587(3) 0.2882(2) 0.0459(8) Uani 1 1 d . . . N4 N 1.2238(4) 0.2519(3) 0.1965(2) 0.0488(9) Uani 1 1 d . . . N5 N 1.0483(4) 0.2338(3) 0.3021(2) 0.0455(8) Uani 1 1 d . . . N2 N 0.8398(4) -0.1430(3) 0.4706(2) 0.0493(9) Uani 1 1 d . . . N3 N 0.8227(4) 0.0134(3) 0.4623(2) 0.0460(8) Uani 1 1 d . . . C38 C 0.6477(5) 0.2998(3) 0.5133(3) 0.0502(11) Uani 1 1 d . . . C43 C 0.5622(5) 0.3638(3) 0.4406(3) 0.0518(11) Uani 1 1 d . . . C42 C 0.4306(5) 0.4210(4) 0.4493(4) 0.0592(12) Uani 1 1 d . . . H42 H 0.3793 0.4603 0.3996 0.071 Uiso 1 1 calc R . . C41 C 0.3781(5) 0.4186(4) 0.5315(4) 0.0603(13) Uani 1 1 d . . . C40 C 0.4539(6) 0.3620(4) 0.6045(4) 0.0647(14) Uani 1 1 d . . . H40 H 0.4186 0.3628 0.6599 0.078 Uiso 1 1 calc R . . C39 C 0.5807(5) 0.3047(4) 0.5962(3) 0.0599(12) Uani 1 1 d . . . C3 C 0.8559(8) 0.1706(6) 0.0689(4) 0.104(2) Uani 1 1 d . . . H3 H 0.9001 0.1174 0.0526 0.125 Uiso 1 1 calc R . . C4 C 0.8412(5) 0.1559(4) 0.1579(3) 0.0593(12) Uani 1 1 d . . . C5 C 0.7784(6) 0.2353(4) 0.1793(4) 0.0698(14) Uani 1 1 d . . . H5 H 0.7685 0.2266 0.2389 0.084 Uiso 1 1 calc R . . C7 C 0.8933(6) 0.0528(4) 0.2290(3) 0.0611(13) Uani 1 1 d . . . H7A H 0.8126 0.0232 0.2641 0.073 Uiso 1 1 calc R . . H7B H 0.9447 0.0086 0.2002 0.073 Uiso 1 1 calc R . . C8 C 1.1136(5) 0.0988(3) 0.2412(3) 0.0491(10) Uani 1 1 d . . . H8A H 1.1147 0.1112 0.1787 0.059 Uiso 1 1 calc R . . H8B H 1.1953 0.0482 0.2653 0.059 Uiso 1 1 calc R . . C9 C 1.1257(4) 0.1936(3) 0.2484(3) 0.0435(10) Uani 1 1 d . . . C10 C 1.3247(5) 0.2337(4) 0.1284(3) 0.0608(13) Uani 1 1 d . . . H10A H 1.3337 0.1636 0.1369 0.073 Uiso 1 1 calc R . . H10B H 1.4162 0.2442 0.1360 0.073 Uiso 1 1 calc R . . C11 C 1.2859(5) 0.3001(4) 0.0348(3) 0.0560(12) Uani 1 1 d . . . C12 C 1.3909(7) 0.3137(6) -0.0331(4) 0.092(2) Uani 1 1 d . . . H12 H 1.4840 0.2834 -0.0212 0.110 Uiso 1 1 calc R . . C13 C 1.3550(11) 0.3737(8) -0.1202(5) 0.129(3) Uani 1 1 d . . . H13 H 1.4261 0.3826 -0.1661 0.155 Uiso 1 1 calc R . . C14 C 1.2222(11) 0.4193(6) -0.1407(5) 0.104(2) Uani 1 1 d . . . H14 H 1.2016 0.4581 -0.1997 0.125 Uiso 1 1 calc R . . C16 C 1.1500(6) 0.3484(5) 0.0132(4) 0.0849(18) Uani 1 1 d . . . H16 H 1.0775 0.3407 0.0582 0.102 Uiso 1 1 calc R . . C17 C 1.2069(5) 0.3351(3) 0.2178(3) 0.0508(11) Uani 1 1 d . . . C18 C 1.2775(6) 0.4156(4) 0.1887(4) 0.0629(13) Uani 1 1 d . . . H18 H 1.3517 0.4230 0.1448 0.075 Uiso 1 1 calc R . . C19 C 1.2339(6) 0.4843(4) 0.2271(4) 0.0716(15) Uani 1 1 d . . . H19 H 1.2798 0.5394 0.2090 0.086 Uiso 1 1 calc R . . C20 C 1.1227(6) 0.4739(4) 0.2924(4) 0.0681(14) Uani 1 1 d . . . H20 H 1.0954 0.5225 0.3166 0.082 Uiso 1 1 calc R . . C21 C 1.0511(5) 0.3924(3) 0.3224(3) 0.0559(12) Uani 1 1 d . . . H21 H 0.9765 0.3854 0.3660 0.067 Uiso 1 1 calc R . . C22 C 1.0960(5) 0.3229(3) 0.2846(3) 0.0467(10) Uani 1 1 d . . . C23 C 1.0146(5) -0.0379(3) 0.3647(3) 0.0498(11) Uani 1 1 d . . . H23A H 1.0958 -0.0385 0.3925 0.060 Uiso 1 1 calc R . . H23B H 1.0374 -0.0927 0.3442 0.060 Uiso 1 1 calc R . . C24 C 0.8905(5) -0.0544(3) 0.4318(3) 0.0446(10) Uani 1 1 d . . . C25 C 0.8878(6) -0.2342(3) 0.4506(3) 0.0583(12) Uani 1 1 d . . . H25A H 0.8459 -0.2897 0.4961 0.070 Uiso 1 1 calc R . . H25B H 0.9895 -0.2527 0.4529 0.070 Uiso 1 1 calc R . . C26 C 0.8495(6) -0.2191(3) 0.3613(3) 0.0597(12) Uani 1 1 d . . . C31 C 0.7190(6) -0.1658(4) 0.3292(4) 0.0724(15) Uani 1 1 d . . . H31 H 0.6526 -0.1380 0.3633 0.087 Uiso 1 1 calc R . . C29 C 0.7847(14) -0.1942(7) 0.1952(6) 0.123(3) Uani 1 1 d . . . H29 H 0.7621 -0.1858 0.1395 0.148 Uiso 1 1 calc R . . C27 C 0.9456(8) -0.2596(5) 0.3096(5) 0.095(2) Uani 1 1 d . . . H27 H 1.0328 -0.2962 0.3303 0.114 Uiso 1 1 calc R . . C32 C 0.7289(5) -0.1305(3) 0.5311(3) 0.0484(10) Uani 1 1 d . . . C33 C 0.6405(5) -0.1946(4) 0.5898(3) 0.0602(13) Uani 1 1 d . . . H33 H 0.6470 -0.2600 0.5933 0.072 Uiso 1 1 calc R . . C34 C 0.5423(6) -0.1571(4) 0.6430(4) 0.0661(14) Uani 1 1 d . . . H34 H 0.4802 -0.1977 0.6828 0.079 Uiso 1 1 calc R . . C35 C 0.5345(5) -0.0606(4) 0.6381(4) 0.0651(14) Uani 1 1 d . . . H35 H 0.4686 -0.0384 0.6760 0.078 Uiso 1 1 calc R . . C36 C 0.6212(5) 0.0040(4) 0.5789(3) 0.0547(11) Uani 1 1 d . . . H36 H 0.6135 0.0695 0.5755 0.066 Uiso 1 1 calc R . . C37 C 0.7199(4) -0.0320(3) 0.5250(3) 0.0457(10) Uani 1 1 d . . . C15 C 1.1198(9) 0.4079(6) -0.0744(5) 0.102(2) Uani 1 1 d . . . H15 H 1.0277 0.4402 -0.0874 0.122 Uiso 1 1 calc R . . C28 C 0.9105(13) -0.2451(7) 0.2244(6) 0.129(3) Uani 1 1 d . . . H28 H 0.9756 -0.2713 0.1887 0.154 Uiso 1 1 calc R . . C30 C 0.6894(9) -0.1546(5) 0.2464(6) 0.101(2) Uani 1 1 d . . . H30 H 0.6022 -0.1191 0.2251 0.121 Uiso 1 1 calc R . . C6 C 0.7280(7) 0.3300(5) 0.1148(5) 0.0849(18) Uani 1 1 d . . . H6 H 0.6843 0.3829 0.1316 0.102 Uiso 1 1 calc R . . C1 C 0.7430(9) 0.3438(7) 0.0293(6) 0.115(3) Uani 1 1 d . . . H1 H 0.7118 0.4070 -0.0139 0.137 Uiso 1 1 calc R . . C2 C 0.8060(10) 0.2629(9) 0.0039(5) 0.136(3) Uani 1 1 d . . . H2 H 0.8137 0.2716 -0.0556 0.163 Uiso 1 1 calc R . . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.036 0.000 1.000 234 33 ' ' _platon_squeeze_details ; ; loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag 0.0581(2) 0.0445(2) 0.0523(2) -0.02096(16) 0.00549(16) -0.00942(15) O1 0.0556(19) 0.065(2) 0.060(2) -0.0302(17) 0.0036(16) 0.0081(16) O7 0.113(3) 0.098(3) 0.073(2) -0.030(2) 0.001(2) 0.035(2) O6 0.079(3) 0.266(7) 0.077(3) -0.021(4) -0.008(2) 0.030(4) O5 0.062(3) 0.141(5) 0.191(6) -0.103(5) -0.033(3) 0.026(3) O4 0.084(3) 0.103(4) 0.156(5) -0.078(4) 0.033(3) 0.005(3) O3 0.187(6) 0.168(6) 0.101(4) -0.078(4) -0.036(4) 0.016(5) O2 0.146(5) 0.097(4) 0.080(3) -0.025(3) 0.001(3) 0.051(3) N8 0.060(2) 0.081(3) 0.061(2) -0.025(2) -0.0071(19) -0.005(2) N7 0.048(3) 0.068(3) 0.140(5) -0.063(3) 0.003(3) -0.007(2) N6 0.098(4) 0.094(4) 0.063(3) -0.036(3) 0.009(3) 0.014(3) N1 0.048(2) 0.0448(19) 0.047(2) -0.0199(16) -0.0035(16) -0.0082(16) N4 0.048(2) 0.048(2) 0.045(2) -0.0159(17) 0.0025(16) -0.0062(16) N5 0.046(2) 0.044(2) 0.044(2) -0.0177(16) 0.0000(16) -0.0055(16) N2 0.059(2) 0.0378(19) 0.051(2) -0.0165(17) -0.0076(18) -0.0066(16) N3 0.050(2) 0.0406(19) 0.048(2) -0.0180(16) -0.0019(16) -0.0089(16) C38 0.053(3) 0.038(2) 0.061(3) -0.025(2) 0.003(2) -0.005(2) C43 0.051(3) 0.045(2) 0.066(3) -0.027(2) 0.002(2) -0.015(2) C42 0.046(3) 0.052(3) 0.085(4) -0.030(3) -0.008(2) -0.011(2) C41 0.048(3) 0.047(3) 0.096(4) -0.043(3) 0.012(3) -0.011(2) C40 0.066(3) 0.053(3) 0.080(4) -0.039(3) 0.019(3) -0.012(2) C39 0.063(3) 0.050(3) 0.067(3) -0.029(2) 0.007(2) -0.004(2) C3 0.117(6) 0.125(6) 0.065(4) -0.044(4) -0.018(4) 0.012(5) C4 0.059(3) 0.071(3) 0.050(3) -0.022(2) -0.004(2) -0.017(2) C5 0.072(3) 0.067(3) 0.065(3) -0.021(3) -0.010(3) -0.008(3) C7 0.072(3) 0.055(3) 0.061(3) -0.022(2) -0.012(3) -0.016(2) C8 0.051(3) 0.052(3) 0.048(2) -0.027(2) 0.004(2) -0.006(2) C9 0.043(2) 0.044(2) 0.040(2) -0.0149(19) -0.0010(18) -0.0052(18) C10 0.049(3) 0.060(3) 0.066(3) -0.024(3) 0.010(2) -0.007(2) C11 0.059(3) 0.060(3) 0.053(3) -0.027(2) 0.010(2) -0.020(2) C12 0.080(4) 0.117(5) 0.070(4) -0.033(4) 0.020(3) -0.023(4) C13 0.135(8) 0.173(9) 0.061(5) -0.034(5) 0.031(5) -0.040(7) C14 0.135(7) 0.112(6) 0.058(4) -0.021(4) -0.010(4) -0.031(5) C16 0.065(4) 0.104(5) 0.067(4) -0.020(3) 0.005(3) -0.011(3) C17 0.057(3) 0.042(2) 0.045(2) -0.008(2) -0.008(2) -0.006(2) C18 0.062(3) 0.056(3) 0.064(3) -0.013(3) 0.001(2) -0.019(2) C19 0.079(4) 0.046(3) 0.085(4) -0.015(3) -0.013(3) -0.021(3) C20 0.085(4) 0.046(3) 0.079(4) -0.029(3) -0.019(3) -0.006(3) C21 0.065(3) 0.044(2) 0.057(3) -0.020(2) -0.009(2) -0.001(2) C22 0.046(2) 0.041(2) 0.047(2) -0.0116(19) -0.0065(19) -0.0035(19) C23 0.051(3) 0.046(2) 0.052(3) -0.022(2) -0.005(2) -0.0007(19) C24 0.051(2) 0.036(2) 0.045(2) -0.0128(19) -0.0088(19) -0.0043(18) C25 0.072(3) 0.037(2) 0.065(3) -0.019(2) -0.013(2) -0.005(2) C26 0.076(3) 0.039(2) 0.070(3) -0.023(2) -0.009(3) -0.014(2) C31 0.078(4) 0.063(3) 0.083(4) -0.027(3) -0.023(3) -0.015(3) C29 0.212(11) 0.086(5) 0.082(5) -0.033(4) -0.044(6) -0.023(6) C27 0.120(5) 0.077(4) 0.098(5) -0.053(4) -0.017(4) 0.010(4) C32 0.051(3) 0.042(2) 0.050(3) -0.013(2) -0.013(2) -0.0075(19) C33 0.061(3) 0.048(3) 0.065(3) -0.010(2) -0.015(3) -0.015(2) C34 0.056(3) 0.065(3) 0.063(3) -0.008(3) -0.003(2) -0.017(2) C35 0.052(3) 0.067(3) 0.061(3) -0.016(3) 0.003(2) -0.004(2) C36 0.052(3) 0.052(3) 0.056(3) -0.020(2) -0.004(2) -0.004(2) C37 0.044(2) 0.043(2) 0.049(2) -0.015(2) -0.0078(19) -0.0085(19) C15 0.099(5) 0.112(6) 0.074(5) -0.014(4) -0.025(4) -0.010(4) C28 0.195(10) 0.110(6) 0.091(6) -0.063(5) -0.001(6) -0.006(6) C30 0.120(6) 0.077(4) 0.107(6) -0.019(4) -0.053(5) -0.024(4) C6 0.087(4) 0.076(4) 0.078(4) -0.016(3) -0.019(3) -0.008(3) C1 0.114(6) 0.093(5) 0.092(6) 0.012(5) -0.025(5) -0.014(5) C2 0.144(8) 0.166(9) 0.051(4) -0.004(5) -0.016(4) -0.006(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag N5 2.215(4) . ? Ag N3 2.220(4) . ? Ag O1 2.490(4) . ? Ag O7 2.553(5) . ? O1 C38 1.249(5) . ? O7 N8 1.202(6) . ? O6 N8 1.179(6) . ? O5 N7 1.211(7) . ? O4 N7 1.223(7) . ? O3 N6 1.241(7) . ? O2 N6 1.200(7) . ? N8 C43 1.446(7) . ? N7 C41 1.446(7) . ? N6 C39 1.451(7) . ? N1 C7 1.461(6) . ? N1 C23 1.468(6) . ? N1 C8 1.469(6) . ? N4 C9 1.370(6) . ? N4 C17 1.380(6) . ? N4 C10 1.447(6) . ? N5 C9 1.318(5) . ? N5 C22 1.390(6) . ? N2 C24 1.360(5) . ? N2 C32 1.389(6) . ? N2 C25 1.477(6) . ? N3 C24 1.309(5) . ? N3 C37 1.385(6) . ? C38 C43 1.434(7) . ? C38 C39 1.446(7) . ? C43 C42 1.394(7) . ? C42 C41 1.364(7) . ? C42 H42 0.9300 . ? C41 C40 1.368(8) . ? C40 C39 1.358(7) . ? C40 H40 0.9300 . ? C3 C2 1.381(11) . ? C3 C4 1.382(8) . ? C3 H3 0.9300 . ? C4 C5 1.355(8) . ? C4 C7 1.523(7) . ? C5 C6 1.399(8) . ? C5 H5 0.9300 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.480(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C10 C11 1.503(7) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.375(7) . ? C11 C16 1.382(7) . ? C12 C13 1.393(11) . ? C12 H12 0.9300 . ? C13 C14 1.344(11) . ? C13 H13 0.9300 . ? C14 C15 1.342(10) . ? C14 H14 0.9300 . ? C16 C15 1.385(9) . ? C16 H16 0.9300 . ? C17 C18 1.375(7) . ? C17 C22 1.402(6) . ? C18 C19 1.367(8) . ? C18 H18 0.9300 . ? C19 C20 1.390(8) . ? C19 H19 0.9300 . ? C20 C21 1.391(7) . ? C20 H20 0.9300 . ? C21 C22 1.371(7) . ? C21 H21 0.9300 . ? C23 C24 1.494(6) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C25 C26 1.492(7) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.376(8) . ? C26 C31 1.392(7) . ? C31 C30 1.376(10) . ? C31 H31 0.9300 . ? C29 C28 1.333(13) . ? C29 C30 1.359(12) . ? C29 H29 0.9300 . ? C27 C28 1.418(11) . ? C27 H27 0.9300 . ? C32 C33 1.382(7) . ? C32 C37 1.397(6) . ? C33 C34 1.379(8) . ? C33 H33 0.9300 . ? C34 C35 1.376(8) . ? C34 H34 0.9300 . ? C35 C36 1.377(7) . ? C35 H35 0.9300 . ? C36 C37 1.378(6) . ? C36 H36 0.9300 . ? C15 H15 0.9300 . ? C28 H28 0.9300 . ? C30 H30 0.9300 . ? C6 C1 1.329(11) . ? C6 H6 0.9300 . ? C1 C2 1.410(12) . ? C1 H1 0.9300 . ? C2 H2 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Ag N3 133.16(13) . . ? N5 Ag O1 120.35(14) . . ? N3 Ag O1 104.77(14) . . ? N5 Ag O7 84.25(16) . . ? N3 Ag O7 129.46(17) . . ? O1 Ag O7 64.59(13) . . ? C38 O1 Ag 133.8(3) . . ? N8 O7 Ag 132.2(4) . . ? O6 N8 O7 118.1(5) . . ? O6 N8 C43 119.8(5) . . ? O7 N8 C43 121.7(4) . . ? O5 N7 O4 124.0(5) . . ? O5 N7 C41 118.9(6) . . ? O4 N7 C41 117.1(6) . . ? O2 N6 O3 124.0(6) . . ? O2 N6 C39 119.7(6) . . ? O3 N6 C39 116.3(5) . . ? C7 N1 C23 111.4(4) . . ? C7 N1 C8 113.0(4) . . ? C23 N1 C8 112.8(3) . . ? C9 N4 C17 108.0(4) . . ? C9 N4 C10 127.1(4) . . ? C17 N4 C10 124.8(4) . . ? C9 N5 C22 106.7(4) . . ? C9 N5 Ag 125.6(3) . . ? C22 N5 Ag 127.6(3) . . ? C24 N2 C32 106.7(4) . . ? C24 N2 C25 127.4(4) . . ? C32 N2 C25 125.8(4) . . ? C24 N3 C37 105.9(4) . . ? C24 N3 Ag 118.8(3) . . ? C37 N3 Ag 135.2(3) . . ? O1 C38 C43 126.7(4) . . ? O1 C38 C39 122.4(4) . . ? C43 C38 C39 110.9(4) . . ? C42 C43 C38 124.4(5) . . ? C42 C43 N8 115.5(4) . . ? C38 C43 N8 120.2(4) . . ? C41 C42 C43 119.1(5) . . ? C41 C42 H42 120.4 . . ? C43 C42 H42 120.4 . . ? C42 C41 C40 120.7(4) . . ? C42 C41 N7 119.2(6) . . ? C40 C41 N7 120.1(5) . . ? C39 C40 C41 120.0(5) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C40 C39 C38 124.8(5) . . ? C40 C39 N6 117.4(5) . . ? C38 C39 N6 117.8(4) . . ? C2 C3 C4 121.1(8) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? C5 C4 C3 118.0(6) . . ? C5 C4 C7 121.5(5) . . ? C3 C4 C7 120.4(5) . . ? C4 C5 C6 122.1(6) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? N1 C7 C4 112.4(4) . . ? N1 C7 H7A 109.1 . . ? C4 C7 H7A 109.1 . . ? N1 C7 H7B 109.1 . . ? C4 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? N1 C8 C9 113.4(3) . . ? N1 C8 H8A 108.9 . . ? C9 C8 H8A 108.9 . . ? N1 C8 H8B 108.9 . . ? C9 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? N5 C9 N4 111.1(4) . . ? N5 C9 C8 127.0(4) . . ? N4 C9 C8 121.9(4) . . ? N4 C10 C11 114.0(4) . . ? N4 C10 H10A 108.8 . . ? C11 C10 H10A 108.8 . . ? N4 C10 H10B 108.8 . . ? C11 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C12 C11 C16 118.0(5) . . ? C12 C11 C10 118.5(5) . . ? C16 C11 C10 123.5(4) . . ? C11 C12 C13 118.7(7) . . ? C11 C12 H12 120.6 . . ? C13 C12 H12 120.6 . . ? C14 C13 C12 122.8(7) . . ? C14 C13 H13 118.6 . . ? C12 C13 H13 118.6 . . ? C15 C14 C13 118.7(7) . . ? C15 C14 H14 120.7 . . ? C13 C14 H14 120.7 . . ? C11 C16 C15 121.1(6) . . ? C11 C16 H16 119.4 . . ? C15 C16 H16 119.4 . . ? C18 C17 N4 132.9(5) . . ? C18 C17 C22 121.8(5) . . ? N4 C17 C22 105.3(4) . . ? C19 C18 C17 117.0(5) . . ? C19 C18 H18 121.5 . . ? C17 C18 H18 121.5 . . ? C18 C19 C20 121.7(5) . . ? C18 C19 H19 119.1 . . ? C20 C19 H19 119.1 . . ? C19 C20 C21 121.5(5) . . ? C19 C20 H20 119.2 . . ? C21 C20 H20 119.2 . . ? C22 C21 C20 116.8(5) . . ? C22 C21 H21 121.6 . . ? C20 C21 H21 121.6 . . ? C21 C22 N5 129.9(4) . . ? C21 C22 C17 121.1(4) . . ? N5 C22 C17 109.0(4) . . ? N1 C23 C24 111.1(3) . . ? N1 C23 H23A 109.4 . . ? C24 C23 H23A 109.4 . . ? N1 C23 H23B 109.4 . . ? C24 C23 H23B 109.4 . . ? H23A C23 H23B 108.0 . . ? N3 C24 N2 112.7(4) . . ? N3 C24 C23 123.7(4) . . ? N2 C24 C23 123.5(4) . . ? N2 C25 C26 112.6(4) . . ? N2 C25 H25A 109.1 . . ? C26 C25 H25A 109.1 . . ? N2 C25 H25B 109.1 . . ? C26 C25 H25B 109.1 . . ? H25A C25 H25B 107.8 . . ? C27 C26 C31 119.2(6) . . ? C27 C26 C25 119.0(5) . . ? C31 C26 C25 121.9(5) . . ? C30 C31 C26 119.3(7) . . ? C30 C31 H31 120.4 . . ? C26 C31 H31 120.4 . . ? C28 C29 C30 120.2(8) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C26 C27 C28 119.4(7) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C33 C32 N2 132.6(4) . . ? C33 C32 C37 122.1(5) . . ? N2 C32 C37 105.4(4) . . ? C34 C33 C32 116.9(5) . . ? C34 C33 H33 121.6 . . ? C32 C33 H33 121.6 . . ? C35 C34 C33 121.2(5) . . ? C35 C34 H34 119.4 . . ? C33 C34 H34 119.4 . . ? C34 C35 C36 122.1(5) . . ? C34 C35 H35 118.9 . . ? C36 C35 H35 118.9 . . ? C35 C36 C37 117.5(5) . . ? C35 C36 H36 121.2 . . ? C37 C36 H36 121.2 . . ? C36 C37 N3 130.5(4) . . ? C36 C37 C32 120.2(4) . . ? N3 C37 C32 109.3(4) . . ? C14 C15 C16 120.7(7) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C29 C28 C27 120.4(8) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C29 C30 C31 121.5(7) . . ? C29 C30 H30 119.2 . . ? C31 C30 H30 119.2 . . ? C1 C6 C5 119.6(7) . . ? C1 C6 H6 120.2 . . ? C5 C6 H6 120.2 . . ? C6 C1 C2 120.3(7) . . ? C6 C1 H1 119.8 . . ? C2 C1 H1 119.8 . . ? C3 C2 C1 118.8(7) . . ? C3 C2 H2 120.6 . . ? C1 C2 H2 120.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N5 Ag O1 C38 102.9(4) . . . . ? N3 Ag O1 C38 -90.2(4) . . . . ? O7 Ag O1 C38 36.9(4) . . . . ? N5 Ag O7 N8 -177.1(6) . . . . ? N3 Ag O7 N8 39.0(6) . . . . ? O1 Ag O7 N8 -49.6(5) . . . . ? Ag O7 N8 O6 -138.5(7) . . . . ? Ag O7 N8 C43 48.2(8) . . . . ? N3 Ag N5 C9 11.4(4) . . . . ? O1 Ag N5 C9 174.0(3) . . . . ? O7 Ag N5 C9 -130.0(4) . . . . ? N3 Ag N5 C22 -164.9(3) . . . . ? O1 Ag N5 C22 -2.4(4) . . . . ? O7 Ag N5 C22 53.7(3) . . . . ? N5 Ag N3 C24 -2.3(4) . . . . ? O1 Ag N3 C24 -166.8(3) . . . . ? O7 Ag N3 C24 124.2(3) . . . . ? N5 Ag N3 C37 -178.9(3) . . . . ? O1 Ag N3 C37 16.6(4) . . . . ? O7 Ag N3 C37 -52.5(4) . . . . ? Ag O1 C38 C43 -26.3(7) . . . . ? Ag O1 C38 C39 154.6(4) . . . . ? O1 C38 C43 C42 179.3(5) . . . . ? C39 C38 C43 C42 -1.5(6) . . . . ? O1 C38 C43 N8 -1.6(7) . . . . ? C39 C38 C43 N8 177.6(4) . . . . ? O6 N8 C43 C42 -3.2(8) . . . . ? O7 N8 C43 C42 170.0(5) . . . . ? O6 N8 C43 C38 177.7(7) . . . . ? O7 N8 C43 C38 -9.1(7) . . . . ? C38 C43 C42 C41 1.1(7) . . . . ? N8 C43 C42 C41 -178.0(4) . . . . ? C43 C42 C41 C40 0.9(7) . . . . ? C43 C42 C41 N7 179.7(4) . . . . ? O5 N7 C41 C42 1.3(7) . . . . ? O4 N7 C41 C42 -176.8(5) . . . . ? O5 N7 C41 C40 -179.9(5) . . . . ? O4 N7 C41 C40 2.0(7) . . . . ? C42 C41 C40 C39 -2.3(8) . . . . ? N7 C41 C40 C39 178.9(5) . . . . ? C41 C40 C39 C38 1.8(8) . . . . ? C41 C40 C39 N6 -178.3(5) . . . . ? O1 C38 C39 C40 179.3(5) . . . . ? C43 C38 C39 C40 0.0(7) . . . . ? O1 C38 C39 N6 -0.6(8) . . . . ? C43 C38 C39 N6 -179.9(5) . . . . ? O2 N6 C39 C40 130.5(6) . . . . ? O3 N6 C39 C40 -47.6(8) . . . . ? O2 N6 C39 C38 -49.6(8) . . . . ? O3 N6 C39 C38 132.4(6) . . . . ? C2 C3 C4 C5 -1.1(11) . . . . ? C2 C3 C4 C7 178.4(7) . . . . ? C3 C4 C5 C6 0.5(9) . . . . ? C7 C4 C5 C6 -178.9(5) . . . . ? C23 N1 C7 C4 170.5(4) . . . . ? C8 N1 C7 C4 -61.2(5) . . . . ? C5 C4 C7 N1 -52.1(7) . . . . ? C3 C4 C7 N1 128.5(6) . . . . ? C7 N1 C8 C9 119.0(4) . . . . ? C23 N1 C8 C9 -113.5(4) . . . . ? C22 N5 C9 N4 0.5(5) . . . . ? Ag N5 C9 N4 -176.5(3) . . . . ? C22 N5 C9 C8 -179.1(4) . . . . ? Ag N5 C9 C8 3.9(6) . . . . ? C17 N4 C9 N5 -0.6(5) . . . . ? C10 N4 C9 N5 -178.3(4) . . . . ? C17 N4 C9 C8 179.0(4) . . . . ? C10 N4 C9 C8 1.4(7) . . . . ? N1 C8 C9 N5 11.5(6) . . . . ? N1 C8 C9 N4 -168.1(4) . . . . ? C9 N4 C10 C11 103.8(5) . . . . ? C17 N4 C10 C11 -73.5(6) . . . . ? N4 C10 C11 C12 159.0(5) . . . . ? N4 C10 C11 C16 -21.1(7) . . . . ? C16 C11 C12 C13 -1.0(10) . . . . ? C10 C11 C12 C13 178.9(7) . . . . ? C11 C12 C13 C14 0.2(14) . . . . ? C12 C13 C14 C15 1.0(15) . . . . ? C12 C11 C16 C15 0.6(10) . . . . ? C10 C11 C16 C15 -179.3(6) . . . . ? C9 N4 C17 C18 178.1(5) . . . . ? C10 N4 C17 C18 -4.2(8) . . . . ? C9 N4 C17 C22 0.5(4) . . . . ? C10 N4 C17 C22 178.2(4) . . . . ? N4 C17 C18 C19 -178.0(5) . . . . ? C22 C17 C18 C19 -0.7(7) . . . . ? C17 C18 C19 C20 -0.3(8) . . . . ? C18 C19 C20 C21 0.6(8) . . . . ? C19 C20 C21 C22 0.2(7) . . . . ? C20 C21 C22 N5 178.3(4) . . . . ? C20 C21 C22 C17 -1.2(6) . . . . ? C9 N5 C22 C21 -179.8(4) . . . . ? Ag N5 C22 C21 -2.9(6) . . . . ? C9 N5 C22 C17 -0.2(5) . . . . ? Ag N5 C22 C17 176.7(3) . . . . ? C18 C17 C22 C21 1.5(7) . . . . ? N4 C17 C22 C21 179.4(4) . . . . ? C18 C17 C22 N5 -178.1(4) . . . . ? N4 C17 C22 N5 -0.1(5) . . . . ? C7 N1 C23 C24 -76.0(5) . . . . ? C8 N1 C23 C24 155.6(4) . . . . ? C37 N3 C24 N2 -0.2(5) . . . . ? Ag N3 C24 N2 -177.8(3) . . . . ? C37 N3 C24 C23 -177.6(4) . . . . ? Ag N3 C24 C23 4.9(5) . . . . ? C32 N2 C24 N3 0.3(5) . . . . ? C25 N2 C24 N3 178.0(4) . . . . ? C32 N2 C24 C23 177.6(4) . . . . ? C25 N2 C24 C23 -4.7(7) . . . . ? N1 C23 C24 N3 -49.2(6) . . . . ? N1 C23 C24 N2 133.8(4) . . . . ? C24 N2 C25 C26 -69.8(6) . . . . ? C32 N2 C25 C26 107.4(5) . . . . ? N2 C25 C26 C27 140.0(5) . . . . ? N2 C25 C26 C31 -40.5(7) . . . . ? C27 C26 C31 C30 -0.2(8) . . . . ? C25 C26 C31 C30 -179.7(5) . . . . ? C31 C26 C27 C28 0.8(10) . . . . ? C25 C26 C27 C28 -179.6(6) . . . . ? C24 N2 C32 C33 -178.8(5) . . . . ? C25 N2 C32 C33 3.4(7) . . . . ? C24 N2 C32 C37 -0.2(4) . . . . ? C25 N2 C32 C37 -178.0(4) . . . . ? N2 C32 C33 C34 178.1(5) . . . . ? C37 C32 C33 C34 -0.3(7) . . . . ? C32 C33 C34 C35 -0.7(7) . . . . ? C33 C34 C35 C36 1.6(8) . . . . ? C34 C35 C36 C37 -1.4(7) . . . . ? C35 C36 C37 N3 -177.7(4) . . . . ? C35 C36 C37 C32 0.4(7) . . . . ? C24 N3 C37 C36 178.3(5) . . . . ? Ag N3 C37 C36 -4.8(7) . . . . ? C24 N3 C37 C32 0.1(5) . . . . ? Ag N3 C37 C32 177.0(3) . . . . ? C33 C32 C37 C36 0.5(7) . . . . ? N2 C32 C37 C36 -178.3(4) . . . . ? C33 C32 C37 N3 178.9(4) . . . . ? N2 C32 C37 N3 0.1(5) . . . . ? C13 C14 C15 C16 -1.4(13) . . . . ? C11 C16 C15 C14 0.6(12) . . . . ? C30 C29 C28 C27 0.8(14) . . . . ? C26 C27 C28 C29 -1.1(13) . . . . ? C28 C29 C30 C31 -0.1(13) . . . . ? C26 C31 C30 C29 -0.2(10) . . . . ? C4 C5 C6 C1 -0.8(10) . . . . ? C5 C6 C1 C2 1.6(12) . . . . ? C4 C3 C2 C1 1.9(14) . . . . ? C6 C1 C2 C3 -2.2(14) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.605 _refine_diff_density_min -0.413 _refine_diff_density_rms 0.104