# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Qingjin Meng' 'Changsheng Lu' 'Xian Cheng' _publ_contact_author_name 'Meng, Qingjin' _publ_contact_author_email Mengqj@nju.edu.cn data_81125cm _database_code_depnum_ccdc_archive 'CCDC 761142' #TrackingRef '- 81125Cm.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C17 H8 Ag O8, 3(C14 H14 Ag N4), 0.4(H2 O), 0.3(H2 O), 0.3(H2 O)' _chemical_formula_sum 'C59 H52 Ag4 N12 O9' _chemical_formula_weight 1504.61 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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.5138(11) _cell_length_b 17.2793(13) _cell_length_c 25.1262(16) _cell_angle_alpha 90.00 _cell_angle_beta 107.933(4) _cell_angle_gamma 90.00 _cell_volume 5995.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 3207 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 23.49 _exptl_crystal_description pin _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.667 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3000 _exptl_absorpt_coefficient_mu 1.353 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.71 _exptl_absorpt_correction_T_max 0.76 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31983 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_sigmaI/netI 0.0922 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11740 _reflns_number_gt 7847 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.2200P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11740 _refine_ls_number_parameters 775 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0944 _refine_ls_R_factor_gt 0.0508 _refine_ls_wR_factor_ref 0.0879 _refine_ls_wR_factor_gt 0.0818 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.24430(3) 0.55016(2) 0.773190(16) 0.03403(10) Uani 1 1 d . . . Ag2 Ag 0.24502(3) 0.71294(2) 1.103190(16) 0.03382(10) Uani 1 1 d . . . Ag3 Ag 0.17623(3) 0.77951(2) 0.976000(16) 0.03450(10) Uani 1 1 d . . . Ag4 Ag 0.08451(3) 0.82650(2) 0.843630(17) 0.03598(10) Uani 1 1 d . . . C1 C 0.4314(4) 0.5849(3) 0.7797(3) 0.0439(14) Uani 1 1 d . . . C2 C 0.5376(4) 0.5979(3) 0.7916(2) 0.0366(12) Uani 1 1 d . . . C3 C 0.6032(4) 0.5638(3) 0.8395(2) 0.0359(12) Uani 1 1 d . . . H3 H 0.5779 0.5348 0.8629 0.043 Uiso 1 1 calc R . . C4 C 0.7006(4) 0.5708(3) 0.8533(2) 0.0428(13) Uani 1 1 d . . . C5 C 0.7357(4) 0.6150(3) 0.8153(2) 0.0408(13) Uani 1 1 d . . . H5 H 0.8023 0.6211 0.8237 0.049 Uiso 1 1 calc R . . C6 C 0.6794(4) 0.6479(3) 0.7688(2) 0.0364(12) Uani 1 1 d . . . C7 C 0.5798(4) 0.6410(3) 0.7568(3) 0.0442(14) Uani 1 1 d . . . H7 H 0.5395 0.6652 0.7251 0.053 Uiso 1 1 calc R . . C8 C 0.7674(4) 0.5340(3) 0.9050(2) 0.0418(13) Uani 1 1 d . . . C9 C 0.7220(4) 0.6902(3) 0.7308(2) 0.0441(14) Uani 1 1 d . . . H9A H 0.6703 0.7144 0.7015 0.053 Uiso 1 1 calc R . . H9B H 0.7636 0.7310 0.7517 0.053 Uiso 1 1 calc R . . C10 C 0.7784(4) 0.6409(3) 0.7050(2) 0.0393(13) Uani 1 1 d . . . C11 C 0.8788(4) 0.6365(3) 0.7317(2) 0.0395(13) Uani 1 1 d . . . H11 H 0.9068 0.6669 0.7630 0.047 Uiso 1 1 calc R . . C12 C 0.9384(4) 0.5861(3) 0.7115(2) 0.0426(13) Uani 1 1 d . . . C13 C 0.8962(4) 0.5389(3) 0.6661(2) 0.0425(13) Uani 1 1 d . . . H13 H 0.9349 0.5063 0.6526 0.051 Uiso 1 1 calc R . . C14 C 0.7949(4) 0.5397(3) 0.6400(2) 0.0415(13) Uani 1 1 d . . . C15 C 0.7350(4) 0.5909(3) 0.6619(2) 0.0391(13) Uani 1 1 d . . . H15 H 0.6679 0.5897 0.6468 0.047 Uiso 1 1 calc R . . C16 C 1.0466(4) 0.5814(3) 0.7411(2) 0.0418(13) Uani 1 1 d . . . C17 C 0.7460(4) 0.4868(3) 0.5917(2) 0.0412(13) Uani 1 1 d . . . C18 C 0.4479(4) 0.7513(3) 1.0861(2) 0.0424(13) Uani 1 1 d . . . H18 H 0.4406 0.8042 1.0901 0.051 Uiso 1 1 calc R . . C19 C 0.5241(4) 0.7218(3) 1.0749(2) 0.0397(13) Uani 1 1 d . . . H19 H 0.5766 0.7474 1.0691 0.048 Uiso 1 1 calc R . . C20 C 0.4206(4) 0.6351(3) 1.0827(2) 0.0412(13) Uani 1 1 d . . . H20 H 0.3905 0.5876 1.0827 0.049 Uiso 1 1 calc R . . C21 C 0.5630(4) 0.5813(3) 1.0617(2) 0.0427(14) Uani 1 1 d . . . H21A H 0.5572 0.5836 1.0222 0.051 Uiso 1 1 calc R . . H21B H 0.5359 0.5323 1.0683 0.051 Uiso 1 1 calc R . . C22 C 0.6685(4) 0.5823(3) 1.0946(2) 0.0426(13) Uani 1 1 d . . . C23 C 0.7372(4) 0.5558(3) 1.0726(2) 0.0411(13) Uani 1 1 d . . . H23 H 0.7185 0.5382 1.0358 0.049 Uiso 1 1 calc R . . C24 C 0.8327(4) 0.5543(3) 1.1030(2) 0.0413(13) Uani 1 1 d . . . H24 H 0.8779 0.5352 1.0869 0.050 Uiso 1 1 calc R . . C25 C 0.8628(5) 0.5805(3) 1.1568(3) 0.0433(14) Uani 1 1 d . . . C26 C 0.7954(4) 0.6045(3) 1.1794(3) 0.0471(14) Uani 1 1 d . . . H26 H 0.8150 0.6193 1.2168 0.056 Uiso 1 1 calc R . . C27 C 0.6988(4) 0.6082(3) 1.1499(2) 0.0426(13) Uani 1 1 d . . . H27 H 0.6544 0.6276 1.1664 0.051 Uiso 1 1 calc R . . C28 C 0.9688(5) 0.5759(3) 1.1868(3) 0.0491(15) Uani 1 1 d . . . H28A H 0.9787 0.5770 1.2268 0.059 Uiso 1 1 calc R . . H28B H 0.9931 0.5268 1.1781 0.059 Uiso 1 1 calc R . . C29 C 0.0873(4) 0.7484(4) 1.1617(3) 0.0486(15) Uani 1 1 d . . . H29 H 0.0999 0.8013 1.1631 0.058 Uiso 1 1 calc R . . C30 C 0.0264(5) 0.7132(3) 1.1837(2) 0.0471(14) Uani 1 1 d . . . H30 H -0.0097 0.7373 1.2038 0.057 Uiso 1 1 calc R . . C31 C 0.0902(4) 0.6288(3) 1.1427(2) 0.0435(14) Uani 1 1 d . . . H31 H 0.1043 0.5818 1.1290 0.052 Uiso 1 1 calc R . . C32 C 0.0306(4) 0.8927(3) 1.0118(2) 0.0419(14) Uani 1 1 d . . . H32 H 0.0606 0.9372 1.0044 0.050 Uiso 1 1 calc R . . C33 C -0.0410(4) 0.8937(3) 1.0298(2) 0.0420(13) Uani 1 1 d . . . H33 H -0.0742 0.9369 1.0363 0.050 Uiso 1 1 calc R . . C34 C 0.0024(4) 0.7707(3) 1.0197(2) 0.0394(13) Uani 1 1 d . . . H34 H 0.0032 0.7169 1.0186 0.047 Uiso 1 1 calc R . . C35 C -0.1340(4) 0.7827(3) 1.0597(2) 0.0458(14) Uani 1 1 d . . . H35A H -0.1381 0.8141 1.0909 0.055 Uiso 1 1 calc R . . H35B H -0.1147 0.7309 1.0737 0.055 Uiso 1 1 calc R . . C36 C -0.2328(4) 0.7789(3) 1.0165(2) 0.0448(14) Uani 1 1 d . . . C37 C -0.2903(5) 0.8427(4) 1.0050(3) 0.0544(16) Uani 1 1 d . . . H37 H -0.2684 0.8890 1.0235 0.065 Uiso 1 1 calc R . . C38 C -0.3828(5) 0.8390(3) 0.9653(3) 0.0496(15) Uani 1 1 d . . . H38 H -0.4231 0.8821 0.9593 0.059 Uiso 1 1 calc R . . C39 C -0.4136(4) 0.7738(3) 0.9359(2) 0.0403(13) Uani 1 1 d . . . C40 C -0.3530(4) 0.7090(3) 0.9474(2) 0.0410(13) Uani 1 1 d . . . H40 H -0.3743 0.6631 0.9282 0.049 Uiso 1 1 calc R . . C41 C -0.2627(4) 0.7114(3) 0.9864(2) 0.0455(14) Uani 1 1 d . . . H41 H -0.2223 0.6684 0.9925 0.055 Uiso 1 1 calc R . . C42 C -0.5113(4) 0.7691(3) 0.8925(2) 0.0416(13) Uani 1 1 d . . . H42A H -0.5282 0.8200 0.8762 0.050 Uiso 1 1 calc R . . H42B H -0.5068 0.7346 0.8629 0.050 Uiso 1 1 calc R . . C43 C 0.3855(4) 0.6655(3) 0.9162(2) 0.0443(14) Uani 1 1 d . . . H43A H 0.4140 0.6219 0.9062 0.053 Uiso 1 1 calc R . . C44 C 0.3097(4) 0.6672(3) 0.9372(2) 0.0414(13) Uani 1 1 d . . . H44A H 0.2770 0.6237 0.9437 0.050 Uiso 1 1 calc R . . C45 C 0.3515(4) 0.7853(3) 0.9313(2) 0.0451(14) Uani 1 1 d . . . H45A H 0.3530 0.8391 0.9329 0.054 Uiso 1 1 calc R . . C46 C 0.2415(4) 0.7575(4) 0.7967(2) 0.0455(14) Uani 1 1 d . . . H46 H 0.2317 0.7083 0.8089 0.055 Uiso 1 1 calc R . . C47 C 0.2994(4) 0.7720(3) 0.7677(2) 0.0404(13) Uani 1 1 d . . . H47 H 0.3357 0.7366 0.7547 0.049 Uiso 1 1 calc R . . C48 C 0.2308(4) 0.8777(4) 0.7840(2) 0.0443(14) Uani 1 1 d . . . H48 H 0.2119 0.9291 0.7841 0.053 Uiso 1 1 calc R . . C49 C 0.3517(4) 0.8956(3) 0.7309(3) 0.0454(14) Uani 1 1 d . . . H49A H 0.3213 0.9453 0.7189 0.054 Uiso 1 1 calc R . . H49B H 0.3522 0.8670 0.6978 0.054 Uiso 1 1 calc R . . C50 C 0.4540(4) 0.9083(3) 0.7673(2) 0.0393(13) Uani 1 1 d . . . C51 C 0.5288(4) 0.8700(3) 0.7531(2) 0.0403(13) Uani 1 1 d . . . H51 H 0.5146 0.8388 0.7215 0.048 Uiso 1 1 calc R . . C52 C 0.6234(4) 0.8792(3) 0.7865(2) 0.0443(14) Uani 1 1 d . . . H52 H 0.6724 0.8525 0.7776 0.053 Uiso 1 1 calc R . . C53 C 0.6472(4) 0.9271(3) 0.8328(2) 0.0407(13) Uani 1 1 d . . . C54 C 0.5700(5) 0.9648(3) 0.8471(3) 0.0476(15) Uani 1 1 d . . . H54 H 0.5833 0.9961 0.8787 0.057 Uiso 1 1 calc R . . C55 C 0.4758(4) 0.9543(3) 0.8136(2) 0.0462(14) Uani 1 1 d . . . H55 H 0.4260 0.9792 0.8228 0.055 Uiso 1 1 calc R . . C56 C 0.7471(4) 0.9428(3) 0.8673(3) 0.0490(15) Uani 1 1 d . . . H56A H 0.7677 0.9909 0.8546 0.059 Uiso 1 1 calc R . . H56B H 0.7473 0.9507 0.9056 0.059 Uiso 1 1 calc R . . C57 C -0.1007(4) 0.7775(3) 0.8759(2) 0.0445(14) Uani 1 1 d . . . H57 H -0.0824 0.7259 0.8826 0.053 Uiso 1 1 calc R . . C58 C -0.1792(4) 0.8089(3) 0.8829(3) 0.0480(15) Uani 1 1 d . . . H58 H -0.2246 0.7840 0.8961 0.058 Uiso 1 1 calc R . . C59 C -0.1013(4) 0.8970(3) 0.8523(2) 0.0435(14) Uani 1 1 d . . . H59 H -0.0852 0.9446 0.8403 0.052 Uiso 1 1 calc R . . N1 N 0.3833(3) 0.7009(3) 1.09121(18) 0.0388(11) Uani 1 1 d . . . N2 N 0.5057(4) 0.6427(3) 1.0740(2) 0.0502(13) Uani 1 1 d . . . N3 N 0.1283(4) 0.6942(3) 1.1367(2) 0.0436(11) Uani 1 1 d . . . N4 N 0.0251(4) 0.6385(3) 1.1726(2) 0.0491(13) Uani 1 1 d . . . N5 N 0.0612(3) 0.8166(2) 1.00388(17) 0.0337(10) Uani 1 1 d . . . N6 N -0.0606(4) 0.8147(3) 1.03820(19) 0.0437(11) Uani 1 1 d . . . N7 N 0.2883(3) 0.7414(2) 0.94741(17) 0.0337(10) Uani 1 1 d . . . N8 N 0.4118(3) 0.7424(3) 0.91280(19) 0.0447(11) Uani 1 1 d . . . N9 N 0.1966(3) 0.8220(3) 0.8074(2) 0.0437(11) Uani 1 1 d . . . N10 N 0.2957(3) 0.8535(2) 0.75992(18) 0.0376(10) Uani 1 1 d . . . N11 N -0.0497(3) 0.8338(3) 0.8570(2) 0.0427(11) Uani 1 1 d . . . N12 N -0.1812(3) 0.8832(3) 0.8674(2) 0.0457(12) Uani 1 1 d . . . O1 O 0.3997(3) 0.5521(2) 0.81330(16) 0.0439(9) Uani 1 1 d . . . O2 O 0.3799(3) 0.6139(2) 0.73389(16) 0.0412(9) Uani 1 1 d . . . O3 O 0.7322(3) 0.5027(2) 0.93706(17) 0.0499(10) Uani 1 1 d . . . O4 O 0.8580(3) 0.5355(2) 0.91122(16) 0.0429(9) Uani 1 1 d . . . O5 O 1.0785(3) 0.6156(2) 0.78650(17) 0.0449(9) Uani 1 1 d . . . O6 O 0.0952(3) 0.5420(2) 0.71720(15) 0.0423(9) Uani 1 1 d . . . O7 O 0.8055(3) 0.4536(2) 0.57115(17) 0.0476(10) Uani 1 1 d . . . O8 O 0.6576(3) 0.4821(2) 0.57676(16) 0.0437(9) Uani 1 1 d . . . O10 O 0.1483(7) 0.6116(5) -0.0006(4) 0.041(2) Uani 0.40 1 d P . . H10B H 0.1226 0.5669 -0.0065 0.061 Uiso 0.40 1 d PR . . H10D H 0.1967 0.6105 0.0289 0.061 Uiso 0.40 1 d PR . . O11 O 0.5198(9) 0.0568(7) 0.9617(5) 0.043(3) Uani 0.30 1 d P . . H11A H 0.5084 0.0095 0.9664 0.064 Uiso 0.30 1 d PR . . H11B H 0.5761 0.0611 0.9583 0.064 Uiso 0.30 1 d PR . . O19 O 0.2912(9) 0.9260(6) 0.0365(5) 0.035(3) Uani 0.30 1 d P . . H9C H 0.2912 0.8870 0.0159 0.052 Uiso 0.30 1 d PR . . H9D H 0.3190 0.9638 0.0260 0.052 Uiso 0.30 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 0.0306(2) 0.0343(2) 0.0328(2) -0.00410(17) 0.00330(16) -0.00180(16) Ag2 0.0335(2) 0.03290(19) 0.0325(2) 0.01240(17) 0.00640(17) 0.00390(17) Ag3 0.0267(2) 0.0393(2) 0.0356(2) -0.00790(17) 0.00680(16) 0.00740(16) Ag4 0.0287(2) 0.0403(2) 0.0350(2) 0.01420(18) 0.00400(16) 0.00800(17) C1 0.039(3) 0.046(3) 0.049(4) -0.004(3) 0.016(3) 0.004(3) C2 0.040(3) 0.034(3) 0.038(3) -0.008(2) 0.015(3) 0.000(2) C3 0.044(3) 0.035(3) 0.031(3) -0.009(2) 0.015(2) 0.003(2) C4 0.045(4) 0.042(3) 0.044(3) 0.005(3) 0.016(3) 0.007(3) C5 0.050(4) 0.038(3) 0.034(3) -0.007(2) 0.013(3) -0.008(3) C6 0.049(4) 0.030(3) 0.034(3) -0.009(2) 0.019(3) -0.001(2) C7 0.048(4) 0.041(3) 0.048(4) 0.005(3) 0.022(3) 0.008(3) C8 0.042(4) 0.044(3) 0.038(3) 0.000(3) 0.010(3) -0.010(3) C9 0.050(4) 0.042(3) 0.042(3) 0.002(3) 0.016(3) -0.004(3) C10 0.047(4) 0.040(3) 0.037(3) 0.005(2) 0.021(3) -0.012(3) C11 0.046(4) 0.040(3) 0.035(3) 0.006(2) 0.016(3) -0.010(2) C12 0.047(4) 0.045(3) 0.036(3) 0.005(3) 0.013(3) -0.005(3) C13 0.044(4) 0.046(3) 0.041(3) 0.002(3) 0.019(3) -0.010(3) C14 0.046(4) 0.041(3) 0.039(3) 0.003(3) 0.016(3) -0.005(3) C15 0.043(3) 0.038(3) 0.042(3) 0.004(2) 0.021(3) -0.013(2) C16 0.049(4) 0.042(3) 0.034(3) 0.005(3) 0.013(3) -0.005(3) C17 0.043(4) 0.038(3) 0.040(3) 0.006(2) 0.009(3) 0.005(3) C18 0.037(3) 0.042(3) 0.048(3) 0.011(3) 0.013(3) 0.001(3) C19 0.040(3) 0.044(3) 0.036(3) 0.019(2) 0.013(2) 0.005(2) C20 0.040(3) 0.043(3) 0.042(3) 0.000(3) 0.014(3) -0.002(3) C21 0.042(3) 0.049(3) 0.040(3) -0.015(3) 0.016(3) -0.011(3) C22 0.039(3) 0.052(3) 0.040(3) -0.006(3) 0.016(3) -0.011(3) C23 0.043(3) 0.040(3) 0.044(3) -0.003(3) 0.019(3) -0.007(3) C24 0.043(3) 0.040(3) 0.046(3) -0.003(3) 0.021(3) -0.005(3) C25 0.053(4) 0.036(3) 0.048(4) 0.004(3) 0.026(3) 0.004(3) C26 0.041(4) 0.055(3) 0.043(4) -0.011(3) 0.010(3) 0.005(3) C27 0.041(3) 0.039(3) 0.044(3) -0.012(3) 0.008(3) 0.003(3) C28 0.054(4) 0.049(3) 0.052(4) 0.004(3) 0.028(3) 0.004(3) C29 0.044(4) 0.044(3) 0.059(4) -0.005(3) 0.018(3) 0.004(3) C30 0.053(4) 0.054(4) 0.037(3) -0.010(3) 0.017(3) 0.003(3) C31 0.032(3) 0.049(3) 0.051(4) -0.019(3) 0.016(3) -0.012(3) C32 0.045(3) 0.039(3) 0.047(3) 0.014(3) 0.022(3) 0.020(3) C33 0.038(3) 0.045(3) 0.045(3) -0.011(3) 0.015(3) 0.003(3) C34 0.035(3) 0.042(3) 0.042(3) -0.006(2) 0.012(2) 0.002(2) C35 0.040(3) 0.054(3) 0.046(3) -0.003(3) 0.018(3) 0.002(3) C36 0.047(4) 0.051(3) 0.035(3) 0.002(3) 0.011(3) 0.005(3) C37 0.053(4) 0.056(4) 0.052(4) -0.011(3) 0.012(3) 0.011(3) C38 0.049(4) 0.050(4) 0.050(4) -0.004(3) 0.015(3) 0.014(3) C39 0.050(4) 0.042(3) 0.034(3) 0.011(2) 0.020(3) 0.000(3) C40 0.041(3) 0.042(3) 0.047(3) -0.002(3) 0.023(3) -0.003(3) C41 0.052(4) 0.041(3) 0.042(3) 0.009(3) 0.012(3) 0.001(3) C42 0.046(3) 0.047(3) 0.038(3) 0.013(3) 0.022(3) -0.001(3) C43 0.046(4) 0.052(3) 0.043(3) 0.002(3) 0.025(3) 0.009(3) C44 0.045(3) 0.042(3) 0.045(3) 0.003(3) 0.026(3) 0.010(3) C45 0.043(3) 0.047(3) 0.049(3) 0.003(3) 0.020(3) 0.003(3) C46 0.042(3) 0.052(3) 0.045(3) 0.006(3) 0.017(3) 0.002(3) C47 0.037(3) 0.042(3) 0.043(3) 0.001(3) 0.013(3) 0.000(2) C48 0.047(4) 0.050(3) 0.040(3) -0.002(3) 0.019(3) 0.005(3) C49 0.041(3) 0.047(3) 0.051(4) 0.007(3) 0.018(3) 0.003(3) C50 0.042(3) 0.029(3) 0.047(3) 0.007(2) 0.013(3) 0.005(2) C51 0.041(3) 0.042(3) 0.041(3) 0.006(2) 0.017(3) 0.004(3) C52 0.042(4) 0.046(3) 0.045(3) -0.002(3) 0.014(3) 0.007(3) C53 0.048(4) 0.031(3) 0.049(3) 0.002(2) 0.023(3) -0.010(2) C54 0.052(4) 0.042(3) 0.054(4) -0.011(3) 0.024(3) -0.008(3) C55 0.052(4) 0.037(3) 0.050(4) 0.002(3) 0.016(3) 0.009(3) C56 0.051(4) 0.043(3) 0.056(4) -0.009(3) 0.021(3) -0.010(3) C57 0.052(4) 0.046(3) 0.040(3) 0.004(3) 0.021(3) -0.006(3) C58 0.040(4) 0.056(4) 0.050(4) 0.002(3) 0.017(3) -0.014(3) C59 0.031(3) 0.048(3) 0.054(4) 0.013(3) 0.017(3) 0.002(3) N1 0.032(3) 0.041(2) 0.040(3) 0.005(2) 0.006(2) -0.001(2) N2 0.046(3) 0.046(3) 0.064(3) -0.010(3) 0.024(3) -0.006(2) N3 0.041(3) 0.045(3) 0.047(3) -0.002(2) 0.017(2) 0.000(2) N4 0.054(3) 0.049(3) 0.052(3) 0.004(2) 0.028(3) 0.004(2) N5 0.021(2) 0.041(2) 0.034(2) -0.0060(19) 0.0009(18) 0.0040(18) N6 0.048(3) 0.048(3) 0.041(3) 0.000(2) 0.022(2) 0.006(2) N7 0.027(2) 0.043(2) 0.028(2) -0.0022(19) 0.0046(18) 0.0064(19) N8 0.041(3) 0.056(3) 0.041(3) 0.005(2) 0.019(2) 0.003(2) N9 0.031(3) 0.058(3) 0.040(3) 0.007(2) 0.008(2) 0.006(2) N10 0.035(3) 0.043(2) 0.034(2) 0.008(2) 0.010(2) 0.011(2) N11 0.029(2) 0.050(3) 0.047(3) 0.018(2) 0.009(2) 0.004(2) N12 0.035(3) 0.057(3) 0.049(3) 0.005(2) 0.019(2) -0.002(2) O1 0.032(2) 0.051(2) 0.046(2) -0.0052(19) 0.0076(18) -0.0066(18) O2 0.042(2) 0.039(2) 0.042(2) -0.0131(18) 0.0120(19) 0.0076(17) O3 0.046(2) 0.050(2) 0.052(2) 0.015(2) 0.012(2) -0.0108(19) O4 0.043(2) 0.040(2) 0.044(2) 0.0148(18) 0.0110(18) -0.0058(17) O5 0.044(2) 0.045(2) 0.047(2) -0.0086(18) 0.0165(19) -0.0171(18) O6 0.036(2) 0.043(2) 0.041(2) 0.0018(18) 0.0013(17) -0.0027(18) O7 0.043(2) 0.046(2) 0.052(2) -0.0083(19) 0.0112(19) 0.0008(19) O8 0.046(3) 0.039(2) 0.049(2) -0.0082(18) 0.018(2) -0.0059(18) O10 0.056(6) 0.035(5) 0.033(5) 0.010(4) 0.016(5) 0.008(4) O11 0.044(8) 0.041(7) 0.050(8) 0.006(6) 0.025(6) 0.009(6) O19 0.045(7) 0.032(6) 0.028(6) 0.002(5) 0.012(5) 0.010(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 O1 2.169(4) . ? Ag1 O6 2.193(4) . ? Ag2 N1 2.129(4) . ? Ag2 N3 2.136(5) . ? Ag2 Ag3 3.2509(6) . ? Ag3 N7 2.077(4) . ? Ag3 N5 2.100(4) . ? Ag3 Ag4 3.2813(6) . ? Ag4 N11 2.080(5) . ? Ag4 N9 2.096(5) . ? C1 O1 1.219(7) . ? C1 O2 1.267(7) . ? C1 C2 1.494(8) . ? C2 C3 1.413(7) . ? C2 C7 1.423(7) . ? C3 C4 1.353(8) . ? C3 H3 0.9300 . ? C4 C5 1.433(8) . ? C4 C8 1.502(8) . ? C5 C6 1.330(8) . ? C5 H5 0.9300 . ? C6 C7 1.388(8) . ? C6 C9 1.480(7) . ? C7 H7 0.9300 . ? C8 O3 1.207(6) . ? C8 O4 1.276(7) . ? C9 C10 1.464(8) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C15 1.377(7) . ? C10 C11 1.406(8) . ? C11 C12 1.426(8) . ? C11 H11 0.9300 . ? C12 C13 1.383(8) . ? C12 C16 1.519(8) . ? C13 C14 1.414(8) . ? C13 H13 0.9300 . ? C14 C15 1.461(8) . ? C14 C17 1.511(8) . ? C15 H15 0.9300 . ? C16 O5 1.241(6) . ? C16 O6 1.258(7) 1_655 ? C17 O8 1.224(7) . ? C17 O7 1.271(6) . ? C18 N1 1.314(7) . ? C18 C19 1.324(8) . ? C18 H18 0.9300 . ? C19 N2 1.391(7) . ? C19 H19 0.9300 . ? C20 N1 1.305(7) . ? C20 N2 1.325(7) . ? C20 H20 0.9300 . ? C21 N2 1.439(7) . ? C21 C22 1.500(8) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.360(7) . ? C22 C27 1.396(8) . ? C23 C24 1.361(8) . ? C23 H23 0.9300 . ? C24 C25 1.364(8) . ? C24 H24 0.9300 . ? C25 C26 1.339(8) . ? C25 C28 1.492(9) . ? C26 C27 1.371(8) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 N4 1.464(7) 1_655 ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.326(8) . ? C29 N3 1.362(7) . ? C29 H29 0.9300 . ? C30 N4 1.319(7) . ? C30 H30 0.9300 . ? C31 N3 1.287(7) . ? C31 N4 1.386(7) . ? C31 H31 0.9300 . ? C32 C33 1.255(7) . ? C32 N5 1.421(6) . ? C32 H32 0.9300 . ? C33 N6 1.423(7) . ? C33 H33 0.9300 . ? C34 N5 1.313(7) . ? C34 N6 1.375(7) . ? C34 H34 0.9300 . ? C35 N6 1.445(7) . ? C35 C36 1.510(8) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C37 1.359(8) . ? C36 C41 1.385(8) . ? C37 C38 1.406(9) . ? C37 H37 0.9300 . ? C38 C39 1.346(8) . ? C38 H38 0.9300 . ? C39 C40 1.398(7) . ? C39 C42 1.501(8) . ? C40 C41 1.374(8) . ? C40 H40 0.9300 . ? C41 H41 0.9300 . ? C42 N8 1.439(7) 1_455 ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.359(7) . ? C43 N8 1.392(7) . ? C43 H43A 0.9300 . ? C44 N7 1.362(6) . ? C44 H44A 0.9300 . ? C45 N8 1.335(7) . ? C45 N7 1.345(7) . ? C45 H45A 0.9300 . ? C46 C47 1.295(7) . ? C46 N9 1.359(7) . ? C46 H46 0.9300 . ? C47 N10 1.421(7) . ? C47 H47 0.9300 . ? C48 N9 1.303(7) . ? C48 N10 1.334(7) . ? C48 H48 0.9300 . ? C49 N10 1.444(7) . ? C49 C50 1.501(8) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C55 1.363(8) . ? C50 C51 1.408(7) . ? C51 C52 1.380(8) . ? C51 H51 0.9300 . ? C52 C53 1.382(8) . ? C52 H52 0.9300 . ? C53 C54 1.434(8) . ? C53 C56 1.467(8) . ? C54 C55 1.379(8) . ? C54 H54 0.9300 . ? C55 H55 0.9300 . ? C56 N12 1.464(7) 1_655 ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 C58 1.322(8) . ? C57 N11 1.391(7) . ? C57 H57 0.9300 . ? C58 N12 1.339(7) . ? C58 H58 0.9300 . ? C59 N11 1.309(7) . ? C59 N12 1.348(7) . ? C59 H59 0.9300 . ? N4 C28 1.464(7) 1_455 ? N8 C42 1.439(7) 1_655 ? N12 C56 1.464(7) 1_455 ? O6 C16 1.258(7) 1_455 ? O10 H10B 0.8507 . ? O10 H10D 0.8501 . ? O11 H11A 0.8493 . ? O11 H11B 0.8506 . ? O19 H9C 0.8497 . ? O19 H9D 0.8512 . ? 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 O1 Ag1 O6 168.20(15) . . ? N1 Ag2 N3 159.62(17) . . ? N1 Ag2 Ag3 85.02(12) . . ? N3 Ag2 Ag3 113.60(13) . . ? N7 Ag3 N5 178.94(16) . . ? N7 Ag3 Ag2 101.05(11) . . ? N5 Ag3 Ag2 79.35(11) . . ? N7 Ag3 Ag4 81.05(11) . . ? N5 Ag3 Ag4 98.42(11) . . ? Ag2 Ag3 Ag4 171.867(17) . . ? N11 Ag4 N9 164.39(18) . . ? N11 Ag4 Ag3 87.66(12) . . ? N9 Ag4 Ag3 107.71(13) . . ? O1 C1 O2 124.8(6) . . ? O1 C1 C2 121.2(5) . . ? O2 C1 C2 114.0(5) . . ? C3 C2 C7 115.9(5) . . ? C3 C2 C1 119.4(5) . . ? C7 C2 C1 124.7(5) . . ? C4 C3 C2 123.9(5) . . ? C4 C3 H3 118.1 . . ? C2 C3 H3 118.1 . . ? C3 C4 C5 115.8(5) . . ? C3 C4 C8 121.9(5) . . ? C5 C4 C8 122.3(5) . . ? C6 C5 C4 124.4(6) . . ? C6 C5 H5 117.8 . . ? C4 C5 H5 117.8 . . ? C5 C6 C7 118.1(5) . . ? C5 C6 C9 120.8(5) . . ? C7 C6 C9 121.1(5) . . ? C6 C7 C2 121.9(5) . . ? C6 C7 H7 119.1 . . ? C2 C7 H7 119.1 . . ? O3 C8 O4 124.1(5) . . ? O3 C8 C4 118.3(5) . . ? O4 C8 C4 117.6(5) . . ? C10 C9 C6 113.6(4) . . ? C10 C9 H9A 108.9 . . ? C6 C9 H9A 108.9 . . ? C10 C9 H9B 108.9 . . ? C6 C9 H9B 108.9 . . ? H9A C9 H9B 107.7 . . ? C15 C10 C11 119.8(5) . . ? C15 C10 C9 122.1(5) . . ? C11 C10 C9 117.3(5) . . ? C10 C11 C12 121.1(5) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? C13 C12 C11 119.4(6) . . ? C13 C12 C16 120.1(5) . . ? C11 C12 C16 120.5(5) . . ? C12 C13 C14 120.7(5) . . ? C12 C13 H13 119.7 . . ? C14 C13 H13 119.7 . . ? C13 C14 C15 119.0(5) . . ? C13 C14 C17 122.1(5) . . ? C15 C14 C17 118.8(5) . . ? C10 C15 C14 119.7(5) . . ? C10 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? O5 C16 O6 126.2(6) . 1_655 ? O5 C16 C12 117.5(5) . . ? O6 C16 C12 116.3(5) 1_655 . ? O8 C17 O7 128.7(5) . . ? O8 C17 C14 118.4(5) . . ? O7 C17 C14 112.9(5) . . ? N1 C18 C19 115.7(5) . . ? N1 C18 H18 122.2 . . ? C19 C18 H18 122.2 . . ? C18 C19 N2 102.3(5) . . ? C18 C19 H19 128.9 . . ? N2 C19 H19 128.9 . . ? N1 C20 N2 113.3(5) . . ? N1 C20 H20 123.4 . . ? N2 C20 H20 123.4 . . ? N2 C21 C22 115.6(5) . . ? N2 C21 H21A 108.4 . . ? C22 C21 H21A 108.4 . . ? N2 C21 H21B 108.4 . . ? C22 C21 H21B 108.4 . . ? H21A C21 H21B 107.4 . . ? C23 C22 C27 117.8(6) . . ? C23 C22 C21 121.6(5) . . ? C27 C22 C21 120.5(5) . . ? C22 C23 C24 121.7(6) . . ? C22 C23 H23 119.1 . . ? C24 C23 H23 119.1 . . ? C23 C24 C25 120.7(5) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C26 C25 C24 118.1(6) . . ? C26 C25 C28 125.2(6) . . ? C24 C25 C28 116.7(5) . . ? C25 C26 C27 123.0(6) . . ? C25 C26 H26 118.5 . . ? C27 C26 H26 118.5 . . ? C26 C27 C22 118.7(5) . . ? C26 C27 H27 120.7 . . ? C22 C27 H27 120.7 . . ? N4 C28 C25 113.8(5) 1_655 . ? N4 C28 H28A 108.8 1_655 . ? C25 C28 H28A 108.8 . . ? N4 C28 H28B 108.8 1_655 . ? C25 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C30 C29 N3 108.6(5) . . ? C30 C29 H29 125.7 . . ? N3 C29 H29 125.7 . . ? N4 C30 C29 109.2(5) . . ? N4 C30 H30 125.4 . . ? C29 C30 H30 125.4 . . ? N3 C31 N4 110.3(5) . . ? N3 C31 H31 124.9 . . ? N4 C31 H31 124.9 . . ? C33 C32 N5 113.1(5) . . ? C33 C32 H32 123.5 . . ? N5 C32 H32 123.5 . . ? C32 C33 N6 105.4(5) . . ? C32 C33 H33 127.3 . . ? N6 C33 H33 127.3 . . ? N5 C34 N6 109.3(5) . . ? N5 C34 H34 125.4 . . ? N6 C34 H34 125.4 . . ? N6 C35 C36 113.2(5) . . ? N6 C35 H35A 108.9 . . ? C36 C35 H35A 108.9 . . ? N6 C35 H35B 108.9 . . ? C36 C35 H35B 108.9 . . ? H35A C35 H35B 107.7 . . ? C37 C36 C41 119.9(6) . . ? C37 C36 C35 120.2(6) . . ? C41 C36 C35 119.8(5) . . ? C36 C37 C38 120.2(6) . . ? C36 C37 H37 119.9 . . ? C38 C37 H37 119.9 . . ? C39 C38 C37 120.7(6) . . ? C39 C38 H38 119.6 . . ? C37 C38 H38 119.6 . . ? C38 C39 C40 118.4(6) . . ? C38 C39 C42 121.6(5) . . ? C40 C39 C42 120.0(5) . . ? C41 C40 C39 121.6(6) . . ? C41 C40 H40 119.2 . . ? C39 C40 H40 119.2 . . ? C40 C41 C36 119.0(6) . . ? C40 C41 H41 120.5 . . ? C36 C41 H41 120.5 . . ? N8 C42 C39 115.0(4) 1_455 . ? N8 C42 H42A 108.5 1_455 . ? C39 C42 H42A 108.5 . . ? N8 C42 H42B 108.5 1_455 . ? C39 C42 H42B 108.5 . . ? H42A C42 H42B 107.5 . . ? C44 C43 N8 105.9(5) . . ? C44 C43 H43A 127.1 . . ? N8 C43 H43A 127.1 . . ? C43 C44 N7 110.6(5) . . ? C43 C44 H44A 124.7 . . ? N7 C44 H44A 124.7 . . ? N8 C45 N7 111.9(5) . . ? N8 C45 H45A 124.1 . . ? N7 C45 H45A 124.1 . . ? C47 C46 N9 112.7(5) . . ? C47 C46 H46 123.6 . . ? N9 C46 H46 123.6 . . ? C46 C47 N10 105.4(5) . . ? C46 C47 H47 127.3 . . ? N10 C47 H47 127.3 . . ? N9 C48 N10 113.2(5) . . ? N9 C48 H48 123.4 . . ? N10 C48 H48 123.4 . . ? N10 C49 C50 111.8(5) . . ? N10 C49 H49A 109.3 . . ? C50 C49 H49A 109.3 . . ? N10 C49 H49B 109.3 . . ? C50 C49 H49B 109.3 . . ? H49A C49 H49B 107.9 . . ? C55 C50 C51 119.7(6) . . ? C55 C50 C49 122.1(5) . . ? C51 C50 C49 118.2(5) . . ? C52 C51 C50 119.5(5) . . ? C52 C51 H51 120.3 . . ? C50 C51 H51 120.3 . . ? C51 C52 C53 121.7(5) . . ? C51 C52 H52 119.2 . . ? C53 C52 H52 119.2 . . ? C52 C53 C54 118.1(6) . . ? C52 C53 C56 123.6(5) . . ? C54 C53 C56 118.3(5) . . ? C55 C54 C53 119.4(6) . . ? C55 C54 H54 120.3 . . ? C53 C54 H54 120.3 . . ? C50 C55 C54 121.6(6) . . ? C50 C55 H55 119.2 . . ? C54 C55 H55 119.2 . . ? N12 C56 C53 116.3(5) 1_655 . ? N12 C56 H56A 108.2 1_655 . ? C53 C56 H56A 108.2 . . ? N12 C56 H56B 108.2 1_655 . ? C53 C56 H56B 108.2 . . ? H56A C56 H56B 107.4 . . ? C58 C57 N11 109.2(5) . . ? C58 C57 H57 125.4 . . ? N11 C57 H57 125.4 . . ? C57 C58 N12 107.3(5) . . ? C57 C58 H58 126.4 . . ? N12 C58 H58 126.4 . . ? N11 C59 N12 110.2(5) . . ? N11 C59 H59 124.9 . . ? N12 C59 H59 124.9 . . ? C20 N1 C18 102.5(5) . . ? C20 N1 Ag2 124.4(4) . . ? C18 N1 Ag2 132.9(4) . . ? C20 N2 C19 106.2(5) . . ? C20 N2 C21 126.3(5) . . ? C19 N2 C21 127.4(5) . . ? C31 N3 C29 106.6(5) . . ? C31 N3 Ag2 126.9(4) . . ? C29 N3 Ag2 126.1(4) . . ? C30 N4 C31 105.4(5) . . ? C30 N4 C28 130.1(5) . 1_455 ? C31 N4 C28 124.6(5) . 1_455 ? C34 N5 C32 104.9(4) . . ? C34 N5 Ag3 125.0(3) . . ? C32 N5 Ag3 130.1(4) . . ? C34 N6 C33 107.2(4) . . ? C34 N6 C35 123.9(5) . . ? C33 N6 C35 128.8(5) . . ? C45 N7 C44 105.0(4) . . ? C45 N7 Ag3 127.2(4) . . ? C44 N7 Ag3 127.7(4) . . ? C45 N8 C43 106.7(5) . . ? C45 N8 C42 127.5(5) . 1_655 ? C43 N8 C42 125.8(5) . 1_655 ? C48 N9 C46 104.1(5) . . ? C48 N9 Ag4 128.5(4) . . ? C46 N9 Ag4 126.9(4) . . ? C48 N10 C47 104.5(5) . . ? C48 N10 C49 131.1(5) . . ? C47 N10 C49 124.4(4) . . ? C59 N11 C57 105.3(5) . . ? C59 N11 Ag4 125.1(4) . . ? C57 N11 Ag4 129.5(4) . . ? C58 N12 C59 107.9(5) . . ? C58 N12 C56 128.8(5) . 1_455 ? C59 N12 C56 123.2(5) . 1_455 ? C1 O1 Ag1 104.2(4) . . ? C16 O6 Ag1 104.3(4) 1_455 . ? H10B O10 H10D 109.4 . . ? H11A O11 H11B 109.4 . . ? H9C O19 H9D 109.3 . . ? 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 N1 Ag2 Ag3 N7 16.86(17) . . . . ? N3 Ag2 Ag3 N7 -154.55(18) . . . . ? N1 Ag2 Ag3 N5 -164.15(17) . . . . ? N3 Ag2 Ag3 N5 24.44(18) . . . . ? N1 Ag2 Ag3 Ag4 121.08(17) . . . . ? N3 Ag2 Ag3 Ag4 -50.33(18) . . . . ? N7 Ag3 Ag4 N11 162.39(18) . . . . ? N5 Ag3 Ag4 N11 -16.68(17) . . . . ? Ag2 Ag3 Ag4 N11 56.78(18) . . . . ? N7 Ag3 Ag4 N9 -14.81(19) . . . . ? N5 Ag3 Ag4 N9 166.12(19) . . . . ? Ag2 Ag3 Ag4 N9 -120.42(18) . . . . ? O1 C1 C2 C3 7.5(8) . . . . ? O2 C1 C2 C3 -175.6(4) . . . . ? O1 C1 C2 C7 -174.7(5) . . . . ? O2 C1 C2 C7 2.2(8) . . . . ? C7 C2 C3 C4 0.6(7) . . . . ? C1 C2 C3 C4 178.6(5) . . . . ? C2 C3 C4 C5 -1.0(8) . . . . ? C2 C3 C4 C8 179.4(5) . . . . ? C3 C4 C5 C6 -0.3(8) . . . . ? C8 C4 C5 C6 179.3(5) . . . . ? C4 C5 C6 C7 1.9(8) . . . . ? C4 C5 C6 C9 -177.7(5) . . . . ? C5 C6 C7 C2 -2.2(8) . . . . ? C9 C6 C7 C2 177.4(5) . . . . ? C3 C2 C7 C6 1.1(7) . . . . ? C1 C2 C7 C6 -176.9(5) . . . . ? C3 C4 C8 O3 -6.0(8) . . . . ? C5 C4 C8 O3 174.5(5) . . . . ? C3 C4 C8 O4 171.6(5) . . . . ? C5 C4 C8 O4 -7.9(8) . . . . ? C5 C6 C9 C10 64.4(7) . . . . ? C7 C6 C9 C10 -115.2(6) . . . . ? C6 C9 C10 C15 75.4(7) . . . . ? C6 C9 C10 C11 -94.2(6) . . . . ? C15 C10 C11 C12 6.1(7) . . . . ? C9 C10 C11 C12 176.0(5) . . . . ? C10 C11 C12 C13 -2.2(8) . . . . ? C10 C11 C12 C16 -179.4(5) . . . . ? C11 C12 C13 C14 -0.6(8) . . . . ? C16 C12 C13 C14 176.6(5) . . . . ? C12 C13 C14 C15 -0.4(8) . . . . ? C12 C13 C14 C17 -177.7(5) . . . . ? C11 C10 C15 C14 -7.0(7) . . . . ? C9 C10 C15 C14 -176.3(5) . . . . ? C13 C14 C15 C10 4.2(7) . . . . ? C17 C14 C15 C10 -178.4(5) . . . . ? C13 C12 C16 O5 -168.9(5) . . . . ? C11 C12 C16 O5 8.2(7) . . . . ? C13 C12 C16 O6 10.2(7) . . . 1_655 ? C11 C12 C16 O6 -172.6(5) . . . 1_655 ? C13 C14 C17 O8 169.0(5) . . . . ? C15 C14 C17 O8 -8.3(7) . . . . ? C13 C14 C17 O7 -12.3(7) . . . . ? C15 C14 C17 O7 170.4(5) . . . . ? N1 C18 C19 N2 -1.3(7) . . . . ? N2 C21 C22 C23 -148.3(5) . . . . ? N2 C21 C22 C27 34.0(8) . . . . ? C27 C22 C23 C24 -0.1(8) . . . . ? C21 C22 C23 C24 -177.8(5) . . . . ? C22 C23 C24 C25 -0.8(9) . . . . ? C23 C24 C25 C26 2.8(8) . . . . ? C23 C24 C25 C28 179.5(5) . . . . ? C24 C25 C26 C27 -4.0(9) . . . . ? C28 C25 C26 C27 179.5(6) . . . . ? C25 C26 C27 C22 3.2(9) . . . . ? C23 C22 C27 C26 -1.1(8) . . . . ? C21 C22 C27 C26 176.7(5) . . . . ? C26 C25 C28 N4 -103.7(7) . . . 1_655 ? C24 C25 C28 N4 79.8(6) . . . 1_655 ? N3 C29 C30 N4 -1.4(7) . . . . ? N5 C32 C33 N6 3.1(7) . . . . ? N6 C35 C36 C37 -81.8(7) . . . . ? N6 C35 C36 C41 94.7(6) . . . . ? C41 C36 C37 C38 4.3(9) . . . . ? C35 C36 C37 C38 -179.2(6) . . . . ? C36 C37 C38 C39 -3.8(10) . . . . ? C37 C38 C39 C40 2.5(9) . . . . ? C37 C38 C39 C42 -178.8(5) . . . . ? C38 C39 C40 C41 -2.0(8) . . . . ? C42 C39 C40 C41 179.3(5) . . . . ? C39 C40 C41 C36 2.5(8) . . . . ? C37 C36 C41 C40 -3.7(9) . . . . ? C35 C36 C41 C40 179.8(5) . . . . ? C38 C39 C42 N8 -91.2(6) . . . 1_455 ? C40 C39 C42 N8 87.5(6) . . . 1_455 ? N8 C43 C44 N7 -0.5(7) . . . . ? N9 C46 C47 N10 2.2(7) . . . . ? N10 C49 C50 C55 -66.4(7) . . . . ? N10 C49 C50 C51 112.5(5) . . . . ? C55 C50 C51 C52 0.4(8) . . . . ? C49 C50 C51 C52 -178.6(5) . . . . ? C50 C51 C52 C53 -2.0(8) . . . . ? C51 C52 C53 C54 2.9(8) . . . . ? C51 C52 C53 C56 -175.7(5) . . . . ? C52 C53 C54 C55 -2.1(8) . . . . ? C56 C53 C54 C55 176.5(5) . . . . ? C51 C50 C55 C54 0.3(8) . . . . ? C49 C50 C55 C54 179.2(5) . . . . ? C53 C54 C55 C50 0.6(9) . . . . ? C52 C53 C56 N12 -25.8(8) . . . 1_655 ? C54 C53 C56 N12 155.6(5) . . . 1_655 ? N11 C57 C58 N12 1.8(7) . . . . ? N2 C20 N1 C18 1.5(7) . . . . ? N2 C20 N1 Ag2 177.2(4) . . . . ? C19 C18 N1 C20 0.0(7) . . . . ? C19 C18 N1 Ag2 -175.2(4) . . . . ? N3 Ag2 N1 C20 51.8(7) . . . . ? Ag3 Ag2 N1 C20 -105.1(4) . . . . ? N3 Ag2 N1 C18 -133.9(6) . . . . ? Ag3 Ag2 N1 C18 69.2(5) . . . . ? N1 C20 N2 C19 -2.4(7) . . . . ? N1 C20 N2 C21 -177.9(5) . . . . ? C18 C19 N2 C20 2.1(6) . . . . ? C18 C19 N2 C21 177.5(6) . . . . ? C22 C21 N2 C20 -133.4(6) . . . . ? C22 C21 N2 C19 52.0(8) . . . . ? N4 C31 N3 C29 -1.2(7) . . . . ? N4 C31 N3 Ag2 172.1(4) . . . . ? C30 C29 N3 C31 1.6(7) . . . . ? C30 C29 N3 Ag2 -171.7(4) . . . . ? N1 Ag2 N3 C31 -51.1(8) . . . . ? Ag3 Ag2 N3 C31 103.6(5) . . . . ? N1 Ag2 N3 C29 120.8(6) . . . . ? Ag3 Ag2 N3 C29 -84.5(5) . . . . ? C29 C30 N4 C31 0.7(7) . . . . ? C29 C30 N4 C28 -178.8(6) . . . 1_455 ? N3 C31 N4 C30 0.3(7) . . . . ? N3 C31 N4 C28 179.9(6) . . . 1_455 ? N6 C34 N5 C32 -1.6(6) . . . . ? N6 C34 N5 Ag3 176.7(3) . . . . ? C33 C32 N5 C34 -1.1(7) . . . . ? C33 C32 N5 Ag3 -179.2(4) . . . . ? N7 Ag3 N5 C34 49(10) . . . . ? Ag2 Ag3 N5 C34 -62.3(4) . . . . ? Ag4 Ag3 N5 C34 109.7(4) . . . . ? N7 Ag3 N5 C32 -133(9) . . . . ? Ag2 Ag3 N5 C32 115.5(4) . . . . ? Ag4 Ag3 N5 C32 -72.5(4) . . . . ? N5 C34 N6 C33 3.4(6) . . . . ? N5 C34 N6 C35 -178.8(5) . . . . ? C32 C33 N6 C34 -3.9(6) . . . . ? C32 C33 N6 C35 178.4(6) . . . . ? C36 C35 N6 C34 -97.2(6) . . . . ? C36 C35 N6 C33 80.1(7) . . . . ? N8 C45 N7 C44 -1.2(6) . . . . ? N8 C45 N7 Ag3 -177.2(4) . . . . ? C43 C44 N7 C45 1.1(6) . . . . ? C43 C44 N7 Ag3 176.9(4) . . . . ? N5 Ag3 N7 C45 132(9) . . . . ? Ag2 Ag3 N7 C45 -116.4(4) . . . . ? Ag4 Ag3 N7 C45 71.5(4) . . . . ? N5 Ag3 N7 C44 -43(10) . . . . ? Ag2 Ag3 N7 C44 68.5(4) . . . . ? Ag4 Ag3 N7 C44 -103.5(4) . . . . ? N7 C45 N8 C43 0.9(7) . . . . ? N7 C45 N8 C42 -179.7(5) . . . 1_655 ? C44 C43 N8 C45 -0.3(7) . . . . ? C44 C43 N8 C42 -179.6(5) . . . 1_655 ? N10 C48 N9 C46 -1.1(7) . . . . ? N10 C48 N9 Ag4 -173.5(4) . . . . ? C47 C46 N9 C48 -0.8(7) . . . . ? C47 C46 N9 Ag4 171.8(4) . . . . ? N11 Ag4 N9 C48 71.7(9) . . . . ? Ag3 Ag4 N9 C48 -118.8(5) . . . . ? N11 Ag4 N9 C46 -99.1(8) . . . . ? Ag3 Ag4 N9 C46 70.5(5) . . . . ? N9 C48 N10 C47 2.4(7) . . . . ? N9 C48 N10 C49 -178.6(5) . . . . ? C46 C47 N10 C48 -2.7(6) . . . . ? C46 C47 N10 C49 178.2(5) . . . . ? C50 C49 N10 C48 101.4(7) . . . . ? C50 C49 N10 C47 -79.7(7) . . . . ? N12 C59 N11 C57 0.2(7) . . . . ? N12 C59 N11 Ag4 -175.9(4) . . . . ? C58 C57 N11 C59 -1.3(7) . . . . ? C58 C57 N11 Ag4 174.6(4) . . . . ? N9 Ag4 N11 C59 -73.6(9) . . . . ? Ag3 Ag4 N11 C59 116.4(5) . . . . ? N9 Ag4 N11 C57 111.3(7) . . . . ? Ag3 Ag4 N11 C57 -58.7(5) . . . . ? C57 C58 N12 C59 -1.6(7) . . . . ? C57 C58 N12 C56 -179.9(6) . . . 1_455 ? N11 C59 N12 C58 0.9(7) . . . . ? N11 C59 N12 C56 179.2(5) . . . 1_455 ? O2 C1 O1 Ag1 3.7(7) . . . . ? C2 C1 O1 Ag1 -179.8(4) . . . . ? O6 Ag1 O1 C1 42.3(9) . . . . ? O1 Ag1 O6 C16 -158.3(6) . . . 1_455 ? 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 O10 H10D O3 0.85 2.25 2.785(10) 120.6 3_666 O11 H11A O8 0.85 2.37 2.774(14) 110.1 2_646 O11 H11B O19 0.85 1.90 2.746(18) 170.6 3_666 O19 H9D O11 0.85 2.29 2.746(17) 113.6 3_666 O11 H11A O11 0.85 2.28 2.93(2) 133.1 3_657 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.935 _refine_diff_density_min -0.651 _refine_diff_density_rms 0.099 # Attachment '- 81117A.cif' data_81117a _database_code_depnum_ccdc_archive 'CCDC 761143' #TrackingRef '- 81117A.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '4(C14 H14 Ag N4), 2(C17 H10 O8), H4 O2' _chemical_formula_sum 'C90 H80 Ag4 N16 O18' _chemical_formula_weight 2105.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'Pbcn ' _symmetry_space_group_name_Hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' _cell_length_a 13.8500(12) _cell_length_b 15.0646(13) _cell_length_c 21.0658(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4395.3(7) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 1039 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 23.43 _exptl_crystal_description pin _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.591 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 0.957 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7755 _exptl_absorpt_correction_T_max 0.8171 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(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 Smart Aepex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23087 _diffrn_reflns_av_R_equivalents 0.0823 _diffrn_reflns_av_sigmaI/netI 0.0964 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4325 _reflns_number_gt 2798 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4325 _refine_ls_number_parameters 294 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1074 _refine_ls_R_factor_gt 0.0631 _refine_ls_wR_factor_ref 0.1437 _refine_ls_wR_factor_gt 0.1335 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 0.26771(3) 0.06377(3) 0.91692(2) 0.03077(17) Uani 1 1 d . . . C1 C 0.4347(4) 0.1992(4) 0.9086(3) 0.0290(13) Uani 1 1 d . . . H1 H 0.3925 0.2468 0.9038 0.035 Uiso 1 1 calc R . . C2 C 0.5326(4) 0.2042(4) 0.9103(3) 0.0343(14) Uani 1 1 d . . . H2 H 0.5697 0.2555 0.9070 0.041 Uiso 1 1 calc R . . C3 C 0.4874(4) 0.0655(4) 0.9203(3) 0.0408(16) Uani 1 1 d . . . H3 H 0.4898 0.0041 0.9250 0.049 Uiso 1 1 calc R . . C4 C 0.6679(4) 0.0916(4) 0.9218(3) 0.0373(15) Uani 1 1 d . . . H4A H 0.6711 0.0282 0.9295 0.045 Uiso 1 1 calc R . . H4B H 0.6975 0.1213 0.9577 0.045 Uiso 1 1 calc R . . C5 C 0.7265(4) 0.1136(4) 0.8611(3) 0.0364(15) Uani 1 1 d . . . C6 C 0.6835(4) 0.1441(4) 0.8061(3) 0.0372(15) Uani 1 1 d . . . H6 H 0.6167 0.1495 0.8036 0.045 Uiso 1 1 calc R . . C7 C 0.7399(4) 0.1661(4) 0.7558(4) 0.0392(15) Uani 1 1 d . . . H7 H 0.7120 0.1928 0.7205 0.047 Uiso 1 1 calc R . . C8 C 0.8376(4) 0.1494(4) 0.7562(3) 0.0381(14) Uani 1 1 d . . . H8 H 0.8741 0.1599 0.7199 0.046 Uiso 1 1 calc R . . C9 C 0.8816(5) 0.1169(4) 0.8105(4) 0.0431(16) Uani 1 1 d . . . H9 H 0.9480 0.1081 0.8118 0.052 Uiso 1 1 calc R . . C10 C 0.8241(5) 0.0976(4) 0.8635(3) 0.0369(15) Uani 1 1 d . . . C11 C 0.8695(5) 0.0627(4) 0.9257(3) 0.0394(15) Uani 1 1 d . . . H11A H 0.8716 0.1104 0.9567 0.047 Uiso 1 1 calc R . . H11B H 0.8294 0.0156 0.9428 0.047 Uiso 1 1 calc R . . C12 C -0.0085(5) -0.0473(4) 0.8842(4) 0.0402(16) Uani 1 1 d . . . H12 H -0.0512 -0.0882 0.8668 0.048 Uiso 1 1 calc R . . H13 H 0.1220 -0.0995 0.8662 0.048 Uiso 1 1 d R . . C13 C 0.0866(4) -0.0530(4) 0.8833(3) 0.0366(15) Uani 1 1 d . . . C14 C 0.0469(5) 0.0700(4) 0.9314(4) 0.0421(16) Uani 1 1 d . . . H14 H 0.0503 0.1239 0.9528 0.051 Uiso 1 1 calc R . . C15 C 0.5076(5) 0.9123(3) 0.8087(3) 0.0337(14) Uani 1 1 d . . . C16 C 0.5982(5) 0.8918(4) 0.8354(3) 0.0321(14) Uani 1 1 d . . . H16 H 0.6546 0.9114 0.8160 0.038 Uiso 1 1 calc R . . C17 C 0.6026(5) 0.8412(4) 0.8919(3) 0.0339(14) Uani 1 1 d . . . C18 C 0.5190(4) 0.8087(4) 0.9200(3) 0.0361(14) Uani 1 1 d . . . H18 H 0.5219 0.7760 0.9574 0.043 Uiso 1 1 calc R . . C19 C 0.4286(5) 0.8267(4) 0.8901(3) 0.0344(14) Uani 1 1 d . . . C20 C 0.4251(5) 0.8754(4) 0.8365(3) 0.0380(15) Uani 1 1 d . . . H20 H 0.3655 0.8849 0.8173 0.046 Uiso 1 1 calc R . . C21 C 0.3357(5) 0.7934(4) 0.9198(3) 0.0362(14) Uani 1 1 d . . . C22 C 0.6975(5) 0.8269(4) 0.9253(3) 0.0331(13) Uani 1 1 d . . . C23 C 0.5000 0.9680(5) 0.7500 0.0325(19) Uani 1 2 d S . . H23A H 0.4436 1.0059 0.7532 0.039 Uiso 0.50 1 calc PR . . H23B H 0.5564 1.0059 0.7468 0.039 Uiso 0.50 1 calc PR . . N1 N 0.4081(4) 0.1103(3) 0.9154(3) 0.0420(14) Uani 1 1 d . . . N2 N 0.5669(4) 0.1182(3) 0.9178(3) 0.0388(13) Uani 1 1 d . . . N3 N -0.0334(4) 0.0292(4) 0.9153(3) 0.0370(12) Uani 1 1 d . . . N4 N 0.1245(4) 0.0212(3) 0.9120(3) 0.0435(14) Uani 1 1 d . . . O1 O 0.3453(3) 0.7438(3) 0.9684(2) 0.0354(10) Uani 1 1 d . . . H1C H 0.2820 0.7309 0.9846 0.053 Uiso 1 1 d R . . O2 O 0.2581(3) 0.8198(3) 0.8978(3) 0.0475(12) Uani 1 1 d . . . O3 O 0.7723(3) 0.8664(3) 0.9042(2) 0.0421(11) Uani 1 1 d . . . O4 O 0.6979(3) 0.7730(2) 0.9693(2) 0.0322(9) Uani 1 1 d . . . O5 O 0.9200(6) 0.8415(5) 0.7504(5) 0.041(2) Uani 0.50 1 d P . . H5B H 0.9407 0.8075 0.7796 0.062 Uiso 0.50 1 d PR . . H5C H 0.8978 0.8104 0.7201 0.062 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 0.0295(3) 0.0286(2) 0.0342(3) -0.01159(18) 0.00995(18) -0.00353(17) C1 0.029(3) 0.032(3) 0.027(4) -0.009(2) 0.005(2) -0.002(2) C2 0.029(3) 0.030(3) 0.043(4) -0.017(3) 0.011(3) 0.002(2) C3 0.031(3) 0.032(3) 0.060(5) -0.010(3) -0.002(3) -0.001(2) C4 0.032(3) 0.032(3) 0.047(4) -0.002(3) 0.003(3) 0.001(2) C5 0.032(3) 0.035(3) 0.042(4) -0.007(3) -0.001(3) -0.011(3) C6 0.028(3) 0.045(3) 0.039(4) -0.014(3) 0.000(3) -0.001(3) C7 0.042(3) 0.033(3) 0.043(4) -0.005(3) 0.007(3) 0.011(3) C8 0.035(3) 0.041(3) 0.038(4) 0.001(3) 0.006(3) -0.008(3) C9 0.042(4) 0.045(3) 0.042(5) 0.004(3) 0.010(3) 0.013(3) C10 0.038(4) 0.041(3) 0.032(4) -0.006(3) 0.004(3) 0.009(3) C11 0.050(4) 0.029(3) 0.039(4) 0.000(3) 0.001(3) 0.007(3) C12 0.028(3) 0.036(3) 0.056(5) -0.002(3) -0.011(3) 0.007(2) C13 0.027(3) 0.038(3) 0.045(4) -0.002(3) -0.007(3) -0.001(2) C14 0.032(3) 0.041(3) 0.054(5) -0.004(3) 0.012(3) -0.007(3) C15 0.040(3) 0.030(3) 0.032(4) -0.002(2) 0.006(3) 0.011(3) C16 0.043(4) 0.039(3) 0.015(3) -0.009(2) -0.003(2) -0.001(3) C17 0.041(4) 0.044(3) 0.016(3) -0.005(3) 0.000(2) -0.001(3) C18 0.038(3) 0.030(3) 0.041(4) 0.002(3) 0.005(3) 0.006(2) C19 0.043(4) 0.041(3) 0.019(4) -0.009(3) -0.002(3) -0.006(3) C20 0.043(4) 0.043(3) 0.028(4) -0.002(3) 0.003(3) 0.002(3) C21 0.038(3) 0.053(3) 0.018(3) 0.001(3) -0.003(3) 0.001(3) C22 0.037(3) 0.049(3) 0.013(3) 0.001(2) 0.008(2) 0.005(3) C23 0.037(4) 0.022(3) 0.039(6) 0.000 -0.004(4) 0.000 N1 0.030(3) 0.034(2) 0.062(4) -0.002(3) -0.009(3) -0.002(2) N2 0.031(3) 0.029(2) 0.056(4) -0.017(2) 0.001(3) -0.0003(19) N3 0.032(3) 0.046(3) 0.033(3) -0.003(2) 0.000(2) 0.001(2) N4 0.031(3) 0.036(3) 0.063(4) -0.005(3) 0.003(3) -0.004(2) O1 0.035(2) 0.045(2) 0.026(3) 0.0039(19) -0.0003(18) 0.0075(19) O2 0.044(3) 0.053(3) 0.046(3) 0.022(2) -0.010(2) 0.000(2) O3 0.048(3) 0.038(2) 0.040(3) 0.014(2) -0.011(2) -0.0159(19) O4 0.030(2) 0.036(2) 0.031(3) 0.0047(18) 0.0012(18) -0.0032(16) O5 0.045(5) 0.041(4) 0.037(6) -0.016(4) 0.009(4) 0.002(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.068(5) . ? Ag1 N4 2.088(5) . ? C1 C2 1.360(8) . ? C1 N1 1.396(7) . ? C1 H1 0.9300 . ? C2 N2 1.389(7) . ? C2 H2 0.9300 . ? C3 N1 1.294(8) . ? C3 N2 1.358(8) . ? C3 H3 0.9300 . ? C4 N2 1.458(8) . ? C4 C5 1.550(9) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C10 1.374(9) . ? C5 C6 1.382(9) . ? C6 C7 1.358(9) . ? C6 H6 0.9300 . ? C7 C8 1.376(9) . ? C7 H7 0.9300 . ? C8 C9 1.386(10) . ? C8 H8 0.9300 . ? C9 C10 1.403(10) . ? C9 H9 0.9300 . ? C10 C11 1.545(9) . ? C11 N3 1.454(8) 1_655 ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.320(9) . ? C12 N3 1.369(8) . ? C12 H12 0.9300 . ? C13 N4 1.376(8) . ? C13 H13 0.9275 . ? C14 N3 1.315(8) . ? C14 N4 1.365(8) . ? C14 H14 0.9300 . ? C15 C20 1.399(9) . ? C15 C16 1.408(9) . ? C15 C23 1.499(7) . ? C16 C17 1.416(9) . ? C16 H16 0.9300 . ? C17 C18 1.389(9) . ? C17 C22 1.505(9) . ? C18 C19 1.428(9) . ? C18 H18 0.9300 . ? C19 C20 1.347(9) . ? C19 C21 1.517(9) . ? C20 H20 0.9300 . ? C21 O2 1.237(8) . ? C21 O1 1.273(7) . ? C22 O4 1.233(7) . ? C22 O3 1.275(8) . ? C23 C15 1.499(7) 4_656 ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? N3 C11 1.454(8) 1_455 ? O1 H1C 0.9602 . ? O5 H5B 0.8500 . ? O5 H5C 0.8500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N4 175.8(3) . . ? C2 C1 N1 108.3(5) . . ? C2 C1 H1 125.9 . . ? N1 C1 H1 125.9 . . ? C1 C2 N2 107.0(5) . . ? C1 C2 H2 126.5 . . ? N2 C2 H2 126.5 . . ? N1 C3 N2 112.3(5) . . ? N1 C3 H3 123.8 . . ? N2 C3 H3 123.8 . . ? N2 C4 C5 113.4(5) . . ? N2 C4 H4A 108.9 . . ? C5 C4 H4A 108.9 . . ? N2 C4 H4B 108.9 . . ? C5 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C10 C5 C6 120.9(6) . . ? C10 C5 C4 116.5(6) . . ? C6 C5 C4 122.5(6) . . ? C7 C6 C5 119.2(6) . . ? C7 C6 H6 120.4 . . ? C5 C6 H6 120.4 . . ? C6 C7 C8 121.1(7) . . ? C6 C7 H7 119.4 . . ? C8 C7 H7 119.4 . . ? C7 C8 C9 120.1(6) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C8 C9 C10 118.8(6) . . ? C8 C9 H9 120.6 . . ? C10 C9 H9 120.6 . . ? C5 C10 C9 119.5(6) . . ? C5 C10 C11 119.4(6) . . ? C9 C10 C11 121.0(6) . . ? N3 C11 C10 111.5(5) 1_655 . ? N3 C11 H11A 109.3 1_655 . ? C10 C11 H11A 109.3 . . ? N3 C11 H11B 109.3 1_655 . ? C10 C11 H11B 109.3 . . ? H11A C11 H11B 108.0 . . ? C13 C12 N3 108.3(6) . . ? C13 C12 H12 125.9 . . ? N3 C12 H12 125.9 . . ? C12 C13 N4 108.7(5) . . ? C12 C13 H13 125.7 . . ? N4 C13 H13 125.6 . . ? N3 C14 N4 109.6(6) . . ? N3 C14 H14 125.2 . . ? N4 C14 H14 125.2 . . ? C20 C15 C16 118.3(6) . . ? C20 C15 C23 120.7(5) . . ? C16 C15 C23 120.9(5) . . ? C15 C16 C17 119.4(6) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C18 C17 C16 120.8(6) . . ? C18 C17 C22 118.6(6) . . ? C16 C17 C22 120.5(6) . . ? C17 C18 C19 118.5(6) . . ? C17 C18 H18 120.8 . . ? C19 C18 H18 120.8 . . ? C20 C19 C18 120.3(6) . . ? C20 C19 C21 119.7(6) . . ? C18 C19 C21 119.9(6) . . ? C19 C20 C15 122.5(6) . . ? C19 C20 H20 118.7 . . ? C15 C20 H20 118.7 . . ? O2 C21 O1 125.5(6) . . ? O2 C21 C19 118.4(6) . . ? O1 C21 C19 115.9(6) . . ? O4 C22 O3 124.4(6) . . ? O4 C22 C17 116.7(6) . . ? O3 C22 C17 118.7(5) . . ? C15 C23 C15 111.9(6) 4_656 . ? C15 C23 H23A 109.2 4_656 . ? C15 C23 H23A 109.2 . . ? C15 C23 H23B 109.2 4_656 . ? C15 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? C3 N1 C1 106.6(5) . . ? C3 N1 Ag1 128.3(4) . . ? C1 N1 Ag1 125.1(4) . . ? C3 N2 C2 105.9(5) . . ? C3 N2 C4 128.0(5) . . ? C2 N2 C4 126.2(5) . . ? C14 N3 C12 107.7(5) . . ? C14 N3 C11 125.5(6) . 1_455 ? C12 N3 C11 126.7(5) . 1_455 ? C14 N4 C13 105.7(5) . . ? C14 N4 Ag1 124.6(4) . . ? C13 N4 Ag1 129.4(4) . . ? C21 O1 H1C 108.0 . . ? H5B O5 H5C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 N2 0.2(8) . . . . ? N2 C4 C5 C10 174.5(5) . . . . ? N2 C4 C5 C6 -8.3(8) . . . . ? C10 C5 C6 C7 -6.0(9) . . . . ? C4 C5 C6 C7 176.8(5) . . . . ? C5 C6 C7 C8 7.2(9) . . . . ? C6 C7 C8 C9 -5.8(9) . . . . ? C7 C8 C9 C10 3.1(10) . . . . ? C6 C5 C10 C9 3.4(9) . . . . ? C4 C5 C10 C9 -179.3(6) . . . . ? C6 C5 C10 C11 -179.5(5) . . . . ? C4 C5 C10 C11 -2.2(8) . . . . ? C8 C9 C10 C5 -1.9(9) . . . . ? C8 C9 C10 C11 -179.0(6) . . . . ? C5 C10 C11 N3 165.9(5) . . . 1_655 ? C9 C10 C11 N3 -17.1(8) . . . 1_655 ? N3 C12 C13 N4 -1.9(8) . . . . ? C20 C15 C16 C17 -5.1(8) . . . . ? C23 C15 C16 C17 178.2(5) . . . . ? C15 C16 C17 C18 2.5(9) . . . . ? C15 C16 C17 C22 -173.2(5) . . . . ? C16 C17 C18 C19 0.7(9) . . . . ? C22 C17 C18 C19 176.5(5) . . . . ? C17 C18 C19 C20 -1.2(9) . . . . ? C17 C18 C19 C21 -179.2(6) . . . . ? C18 C19 C20 C15 -1.7(9) . . . . ? C21 C19 C20 C15 176.3(6) . . . . ? C16 C15 C20 C19 4.8(9) . . . . ? C23 C15 C20 C19 -178.5(5) . . . . ? C20 C19 C21 O2 -7.5(9) . . . . ? C18 C19 C21 O2 170.5(6) . . . . ? C20 C19 C21 O1 176.3(6) . . . . ? C18 C19 C21 O1 -5.7(9) . . . . ? C18 C17 C22 O4 13.4(9) . . . . ? C16 C17 C22 O4 -170.9(5) . . . . ? C18 C17 C22 O3 -170.9(6) . . . . ? C16 C17 C22 O3 4.9(9) . . . . ? C20 C15 C23 C15 -81.0(5) . . . 4_656 ? C16 C15 C23 C15 95.6(5) . . . 4_656 ? N2 C3 N1 C1 0.4(8) . . . . ? N2 C3 N1 Ag1 -179.5(5) . . . . ? C2 C1 N1 C3 -0.4(8) . . . . ? C2 C1 N1 Ag1 179.5(5) . . . . ? N4 Ag1 N1 C3 -124(3) . . . . ? N4 Ag1 N1 C1 57(3) . . . . ? N1 C3 N2 C2 -0.3(8) . . . . ? N1 C3 N2 C4 180.0(7) . . . . ? C1 C2 N2 C3 0.0(8) . . . . ? C1 C2 N2 C4 179.7(6) . . . . ? C5 C4 N2 C3 117.7(7) . . . . ? C5 C4 N2 C2 -61.9(8) . . . . ? N4 C14 N3 C12 -0.6(8) . . . . ? N4 C14 N3 C11 -177.3(6) . . . 1_455 ? C13 C12 N3 C14 1.6(8) . . . . ? C13 C12 N3 C11 178.2(6) . . . 1_455 ? N3 C14 N4 C13 -0.5(8) . . . . ? N3 C14 N4 Ag1 172.7(5) . . . . ? C12 C13 N4 C14 1.5(8) . . . . ? C12 C13 N4 Ag1 -171.3(5) . . . . ? N1 Ag1 N4 C14 -87(3) . . . . ? N1 Ag1 N4 C13 85(3) . . . . ? 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 O1 H1C O4 0.96 1.52 2.440(6) 159.3 3_467 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.722 _refine_diff_density_min -1.151 _refine_diff_density_rms 0.121 # Attachment '- 80523B m.cif' data_11 _database_code_depnum_ccdc_archive 'CCDC 761144' #TrackingRef '- 80523B m.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H43 Ag8 N8 O16' _chemical_formula_sum 'C62 H43 Ag8 N8 O16' _chemical_formula_weight 2019.00 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 Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.561(2) _cell_length_b 13.1448(12) _cell_length_c 18.7697(18) _cell_angle_alpha 84.391(2) _cell_angle_beta 83.6660(10) _cell_angle_gamma 76.304(3) _cell_volume 2984.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 7230 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.88 _exptl_crystal_description pin _exptl_crystal_colour colouress _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.247 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1950 _exptl_absorpt_coefficient_mu 2.647 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_T_max 0.56 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16193 _diffrn_reflns_av_R_equivalents 0.0236 _diffrn_reflns_av_sigmaI/netI 0.0647 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11455 _reflns_number_gt 8256 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.55P] 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 11455 _refine_ls_number_parameters 847 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.1287 _refine_ls_wR_factor_gt 0.1224 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _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 -0.45800(5) 0.54994(5) 0.77601(3) 0.03559(15) Uani 1 1 d . . . Ag2 Ag -0.22862(5) 0.57081(5) 0.70518(3) 0.03557(15) Uani 1 1 d . . . Ag3 Ag 0.00895(5) 0.52421(5) 0.78068(3) 0.03447(15) Uani 1 1 d . . . Ag4 Ag 0.20615(5) 0.39735(5) 0.70958(3) 0.03686(15) Uani 1 1 d . . . Ag5 Ag 0.38981(5) 0.19599(5) 0.78256(3) 0.03348(14) Uani 1 1 d . . . Ag6 Ag 0.48451(5) 0.00494(5) 0.71743(3) 0.03902(16) Uani 1 1 d . . . Ag7 Ag 0.62948(5) -0.18715(5) 0.78181(3) 0.03805(15) Uani 1 1 d . . . Ag8 Ag 0.09934(5) 0.18550(5) 1.23994(3) 0.03686(15) Uani 1 1 d . . . C1 C -0.6410(7) 0.7566(6) 0.7676(5) 0.041(2) Uani 1 1 d . . . H1 H -0.5980 0.7959 0.7847 0.049 Uiso 1 1 calc R . . C2 C -0.6894(7) 0.6284(7) 0.7318(5) 0.0421(19) Uani 1 1 d . . . H2 H -0.6888 0.5612 0.7199 0.050 Uiso 1 1 calc R . . C3 C -0.7673(7) 0.7130(6) 0.7211(4) 0.0356(18) Uani 1 1 d . . . H3 H -0.8320 0.7162 0.7003 0.043 Uiso 1 1 calc R . . C4 C -0.8013(7) 0.9042(6) 0.7417(4) 0.0400(19) Uani 1 1 d . . . H4A H -0.7866 0.9390 0.7815 0.048 Uiso 1 1 calc R . . H4B H -0.8788 0.9031 0.7476 0.048 Uiso 1 1 calc R . . C5 C -0.7797(7) 0.9680(7) 0.6732(5) 0.0407(19) Uani 1 1 d . . . C6 C -0.8056(7) 1.0766(7) 0.6751(5) 0.044(2) Uani 1 1 d . . . H6 H -0.8251 1.1068 0.7188 0.053 Uiso 1 1 calc R . . C7 C -0.8022(8) 1.1400(7) 0.6115(5) 0.046(2) Uani 1 1 d . . . H7 H -0.8195 1.2127 0.6127 0.056 Uiso 1 1 calc R . . C8 C -0.7730(7) 1.0949(7) 0.5461(5) 0.045(2) Uani 1 1 d . . . H8 H -0.7707 1.1374 0.5036 0.054 Uiso 1 1 calc R . . C9 C -0.7471(7) 0.9863(7) 0.5443(5) 0.043(2) Uani 1 1 d . . . C10 C -0.7505(6) 0.9228(7) 0.6079(4) 0.0393(18) Uani 1 1 d . . . H10 H -0.7332 0.8502 0.6066 0.047 Uiso 1 1 calc R . . C11 C -0.7113(7) 0.9402(7) 0.4744(5) 0.043(2) Uani 1 1 d . . . H11 H -0.6452 0.8917 0.4650 0.052 Uiso 1 1 calc R . . C12 C -0.7810(7) 1.0491(7) 0.3646(5) 0.046(2) Uani 1 1 d . . . H12 H -0.7175 1.0721 0.3482 0.055 Uiso 1 1 calc R . . C13 C -0.9440(7) 1.0305(6) 0.3748(4) 0.0364(18) Uani 1 1 d . . . H13 H -1.0179 1.0417 0.3673 0.044 Uiso 1 1 calc R . . C14 C -0.8953(7) 0.9650(7) 0.4253(5) 0.0408(19) Uani 1 1 d . . . H14 H -0.9264 0.9184 0.4565 0.049 Uiso 1 1 calc R . . C15 C -0.2467(8) 0.3585(7) 0.7736(5) 0.045(2) Uani 1 1 d . . . H15 H -0.2021 0.3901 0.7963 0.055 Uiso 1 1 calc R . . C16 C -0.3919(8) 0.3254(6) 0.7314(4) 0.0397(19) Uani 1 1 d . . . H16 H -0.4631 0.3300 0.7198 0.048 Uiso 1 1 calc R . . C17 C -0.3022(7) 0.2438(7) 0.7209(5) 0.0424(19) Uani 1 1 d . . . H17 H -0.3027 0.1831 0.6994 0.051 Uiso 1 1 calc R . . C18 C -0.1026(7) 0.1973(7) 0.7386(4) 0.0376(18) Uani 1 1 d . . . H18A H -0.0548 0.2375 0.7106 0.045 Uiso 1 1 calc R . . H18B H -0.1029 0.1377 0.7120 0.045 Uiso 1 1 calc R . . C19 C -0.0561(8) 0.1580(6) 0.8074(5) 0.042(2) Uani 1 1 d . . . C20 C -0.0011(7) 0.2207(6) 0.8422(5) 0.0409(19) Uani 1 1 d . . . H20 H -0.0009 0.2891 0.8241 0.049 Uiso 1 1 calc R . . C21 C 0.0522(7) 0.1781(7) 0.9035(4) 0.0398(19) Uani 1 1 d . . . C22 C 0.0583(8) 0.0775(7) 0.9271(5) 0.047(2) Uani 1 1 d . . . H22 H 0.0940 0.0499 0.9680 0.056 Uiso 1 1 calc R . . C23 C 0.0117(8) 0.0143(7) 0.8910(5) 0.047(2) Uani 1 1 d . . . H23 H 0.0226 -0.0570 0.9047 0.056 Uiso 1 1 calc R . . C24 C -0.0511(7) 0.0571(7) 0.8345(5) 0.044(2) Uani 1 1 d . . . H24 H -0.0903 0.0165 0.8149 0.053 Uiso 1 1 calc R . . C25 C 0.1041(7) 0.2501(7) 0.9388(4) 0.043(2) Uani 1 1 d . . . H25A H 0.0867 0.3202 0.9152 0.052 Uiso 1 1 calc R . . H25B H 0.1834 0.2248 0.9350 0.052 Uiso 1 1 calc R . . C26 C 0.1146(6) 0.2245(6) 1.0738(4) 0.0319(16) Uani 1 1 d . . . H26 H 0.1903 0.1974 1.0712 0.038 Uiso 1 1 calc R . . C27 C -0.0492(7) 0.3002(7) 1.0389(5) 0.041(2) Uani 1 1 d . . . H27 H -0.1052 0.3323 1.0100 0.050 Uiso 1 1 calc R . . C28 C -0.0551(7) 0.2884(6) 1.1157(5) 0.042(2) Uani 1 1 d . . . H28 H -0.1167 0.3089 1.1478 0.050 Uiso 1 1 calc R . . C29 C 0.0396(7) 0.6429(6) 0.5490(4) 0.0380(19) Uani 1 1 d . . . C30 C -0.0114(6) 0.6337(6) 0.4897(4) 0.0338(17) Uani 1 1 d . . . H30 H -0.0877 0.6462 0.4928 0.041 Uiso 1 1 calc R . . C31 C 0.0479(6) 0.6067(6) 0.4266(4) 0.0316(16) Uani 1 1 d . . . C32 C 0.1627(6) 0.5911(6) 0.4206(4) 0.0302(15) Uani 1 1 d . . . H32 H 0.2026 0.5761 0.3766 0.036 Uiso 1 1 calc R . . C33 C 0.2178(7) 0.5981(6) 0.4802(4) 0.0337(17) Uani 1 1 d . . . C34 C 0.3411(7) 0.5663(7) 0.4719(5) 0.0401(19) Uani 1 1 d . . . H34A H 0.3710 0.5955 0.5086 0.048 Uiso 1 1 calc R . . H34B H 0.3686 0.5930 0.4252 0.048 Uiso 1 1 calc R . . C35 C 0.3762(6) 0.4478(6) 0.4790(4) 0.0325(16) Uani 1 1 d . . . C36 C 0.3937(7) 0.3899(6) 0.4175(4) 0.041(2) Uani 1 1 d . . . H36 H 0.3859 0.4266 0.3727 0.049 Uiso 1 1 calc R . . C37 C 0.4225(7) 0.2793(6) 0.4205(4) 0.0361(17) Uani 1 1 d . . . C38 C 0.4429(7) 0.2255(6) 0.4893(4) 0.0353(17) Uani 1 1 d . . . H38 H 0.4691 0.1530 0.4929 0.042 Uiso 1 1 calc R . . C39 C 0.4233(7) 0.2825(7) 0.5534(4) 0.0368(18) Uani 1 1 d . . . C40 C 0.3903(6) 0.3935(6) 0.5443(4) 0.0335(17) Uani 1 1 d . . . H40 H 0.3777 0.4313 0.5849 0.040 Uiso 1 1 calc R . . C41 C -0.0206(7) 0.6590(7) 0.6233(4) 0.042(2) Uani 1 1 d . . . C42 C -0.0106(7) 0.5913(6) 0.3638(4) 0.0342(17) Uani 1 1 d . . . C43 C 0.4297(7) 0.2217(7) 0.3606(4) 0.0394(18) Uani 1 1 d . . . C44 C 0.4362(6) 0.2238(6) 0.6221(4) 0.0349(17) Uani 1 1 d . . . C45 C 0.6396(6) 0.0490(6) 0.9174(4) 0.0353(17) Uani 1 1 d . . . C46 C 0.6380(6) -0.0049(6) 0.9855(4) 0.0338(16) Uani 1 1 d . . . H46 H 0.6420 -0.0768 0.9893 0.041 Uiso 1 1 calc R . . C47 C 0.6305(6) 0.0469(6) 1.0470(4) 0.0327(16) Uani 1 1 d . . . C48 C 0.6217(6) 0.1573(6) 1.0402(4) 0.0318(16) Uani 1 1 d . . . H48 H 0.6182 0.1918 1.0817 0.038 Uiso 1 1 calc R . . C49 C 0.6182(7) 0.2127(6) 0.9778(5) 0.0419(19) Uani 1 1 d . . . C50 C 0.6310(7) 0.1597(6) 0.9123(4) 0.0385(18) Uani 1 1 d . . . H50 H 0.6336 0.1971 0.8677 0.046 Uiso 1 1 calc R . . C51 C 0.5930(6) 0.3330(6) 0.9711(4) 0.0327(16) Uani 1 1 d . . . H51A H 0.6251 0.3583 1.0086 0.039 Uiso 1 1 calc R . . H51B H 0.6238 0.3579 0.9249 0.039 Uiso 1 1 calc R . . C52 C 0.4680(6) 0.3732(6) 0.9783(4) 0.0323(16) Uani 1 1 d . . . C53 C 0.4133(6) 0.3895(6) 1.0440(4) 0.0368(18) Uani 1 1 d . . . H53 H 0.4511 0.3799 1.0850 0.044 Uiso 1 1 calc R . . C54 C 0.2972(6) 0.4213(5) 1.0488(4) 0.0280(15) Uani 1 1 d . . . C55 C 0.2405(7) 0.4402(6) 0.9873(4) 0.0379(18) Uani 1 1 d . . . H55 H 0.1643 0.4632 0.9916 0.045 Uiso 1 1 calc R . . C56 C 0.2972(6) 0.4249(5) 0.9188(4) 0.0285(15) Uani 1 1 d . . . C57 C 0.4137(7) 0.3926(7) 0.9165(5) 0.042(2) Uani 1 1 d . . . H57 H 0.4546 0.3843 0.8721 0.051 Uiso 1 1 calc R . . C58 C 0.6417(7) -0.0030(6) 0.8513(4) 0.0380(18) Uani 1 1 d . . . C59 C 0.6205(7) -0.0116(7) 1.1195(4) 0.0389(18) Uani 1 1 d . . . C60 C 0.2358(7) 0.4331(6) 1.1191(4) 0.0367(18) Uani 1 1 d . . . C61 C 0.2450(6) 0.4378(6) 0.8540(4) 0.0328(16) Uani 1 1 d . . . C84 C 0.1604(7) 0.6232(6) 0.5423(4) 0.0361(17) Uani 1 1 d . . . H84 H 0.1969 0.6284 0.5818 0.043 Uiso 1 1 calc R . . N1 N -0.6112(5) 0.6564(5) 0.7631(3) 0.0315(14) Uani 1 1 d . . . N2 N -0.7367(6) 0.7962(5) 0.7457(3) 0.0336(14) Uani 1 1 d . . . N3 N -0.7898(6) 0.9786(5) 0.4230(3) 0.0351(14) Uani 1 1 d . . . N4 N -0.8722(5) 1.0785(5) 0.3361(4) 0.0369(15) Uani 1 1 d . . . N5 N -0.3536(5) 0.4005(5) 0.7633(3) 0.0364(15) Uani 1 1 d . . . N6 N -0.2142(6) 0.2632(5) 0.7457(4) 0.0386(16) Uani 1 1 d . . . N7 N 0.0598(6) 0.2526(6) 1.0173(4) 0.0393(16) Uani 1 1 d . . . N8 N 0.0549(5) 0.2378(5) 1.1328(4) 0.0361(15) Uani 1 1 d . . . O1 O 0.0270(5) 0.6577(4) 0.6756(3) 0.0371(12) Uani 1 1 d . . . O2 O -0.1243(5) 0.6686(5) 0.6235(3) 0.0388(13) Uani 1 1 d . . . O3 O -0.1153(4) 0.6065(4) 0.3731(3) 0.0369(12) Uani 1 1 d . . . O4 O 0.0442(4) 0.5705(4) 0.3043(3) 0.0336(12) Uani 1 1 d . . . O5 O 0.3859(5) 0.2778(5) 0.3071(3) 0.0470(15) Uani 1 1 d . . . O6 O 0.4586(6) 0.1266(5) 0.3657(4) 0.0554(17) Uani 1 1 d . . . O7 O 0.4679(5) 0.1181(5) 0.6277(3) 0.0444(14) Uani 1 1 d . . . O8 O 0.3952(4) 0.2743(4) 0.6784(3) 0.0340(12) Uani 1 1 d . . . O9 O 0.6266(5) 0.0435(4) 0.7944(3) 0.0381(13) Uani 1 1 d . . . O10 O 0.6620(4) -0.1086(4) 0.8624(3) 0.0366(12) Uani 1 1 d . . . O11 O 0.6156(5) -0.1041(4) 1.1203(3) 0.0380(13) Uani 1 1 d . . . O12 O 0.6018(4) 0.0393(4) 1.1740(3) 0.0334(12) Uani 1 1 d . . . O13 O 0.2874(4) 0.3965(4) 1.1757(3) 0.0313(11) Uani 1 1 d . . . O14 O 0.1329(5) 0.4783(5) 1.1251(3) 0.0457(14) Uani 1 1 d . . . O15 O 0.1413(4) 0.4780(4) 0.8590(3) 0.0323(11) Uani 1 1 d . . . O16 O 0.2959(4) 0.3960(4) 0.7999(3) 0.0375(13) 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 0.0378(3) 0.0312(3) 0.0315(3) 0.0021(2) 0.0004(2) 0.0012(2) Ag2 0.0313(3) 0.0400(3) 0.0290(3) 0.0026(2) 0.0029(2) 0.0000(2) Ag3 0.0282(3) 0.0370(3) 0.0289(3) 0.0067(2) 0.0073(2) 0.0028(2) Ag4 0.0349(3) 0.0357(3) 0.0329(3) 0.0007(2) 0.0031(2) 0.0018(2) Ag5 0.0352(3) 0.0326(3) 0.0286(3) 0.0027(2) -0.0027(2) -0.0017(2) Ag6 0.0373(3) 0.0342(3) 0.0359(3) 0.0043(3) 0.0042(3) 0.0048(3) Ag7 0.0351(3) 0.0365(3) 0.0347(3) -0.0009(2) 0.0060(2) 0.0024(2) Ag8 0.0349(3) 0.0357(3) 0.0329(3) 0.0007(2) 0.0031(2) 0.0018(2) C1 0.035(4) 0.029(4) 0.062(6) -0.011(4) -0.017(4) -0.006(3) C2 0.051(5) 0.035(4) 0.047(5) -0.008(4) -0.011(4) -0.016(4) C3 0.048(5) 0.038(4) 0.027(4) 0.008(3) -0.012(3) -0.022(4) C4 0.033(4) 0.038(4) 0.038(4) -0.001(4) 0.017(3) 0.004(3) C5 0.044(5) 0.044(5) 0.039(4) -0.003(4) 0.001(4) -0.021(4) C6 0.037(4) 0.041(5) 0.049(5) -0.008(4) -0.009(4) 0.005(4) C7 0.048(5) 0.044(5) 0.049(5) -0.006(4) -0.011(4) -0.010(4) C8 0.035(4) 0.052(5) 0.052(5) -0.007(4) 0.016(4) -0.023(4) C9 0.034(4) 0.053(5) 0.037(4) -0.007(4) -0.010(4) 0.003(4) C10 0.028(4) 0.053(5) 0.037(4) -0.008(4) 0.007(3) -0.010(4) C11 0.036(4) 0.054(5) 0.037(4) -0.001(4) 0.005(4) -0.008(4) C12 0.037(5) 0.054(5) 0.039(4) 0.014(4) 0.009(4) -0.009(4) C13 0.033(4) 0.040(4) 0.030(4) -0.015(3) 0.013(3) 0.003(3) C14 0.046(5) 0.042(5) 0.040(4) -0.016(4) 0.005(4) -0.020(4) C15 0.049(5) 0.040(5) 0.044(5) -0.020(4) -0.007(4) 0.005(4) C16 0.050(5) 0.038(4) 0.026(4) -0.002(3) 0.000(3) -0.001(4) C17 0.043(5) 0.036(4) 0.046(5) -0.005(4) 0.002(4) -0.008(4) C18 0.037(4) 0.043(4) 0.033(4) -0.016(3) 0.012(3) -0.011(4) C19 0.057(5) 0.029(4) 0.039(4) -0.011(3) -0.001(4) -0.006(4) C20 0.037(4) 0.030(4) 0.057(5) 0.002(4) -0.017(4) -0.007(3) C21 0.045(5) 0.042(5) 0.023(4) -0.002(3) 0.005(3) 0.002(4) C22 0.050(5) 0.045(5) 0.035(4) 0.007(4) -0.003(4) 0.005(4) C23 0.051(5) 0.042(5) 0.037(5) -0.005(4) 0.013(4) 0.005(4) C24 0.043(5) 0.041(5) 0.056(5) 0.000(4) -0.003(4) -0.024(4) C25 0.039(4) 0.045(5) 0.035(4) -0.015(4) -0.007(4) 0.018(4) C26 0.035(4) 0.033(4) 0.031(4) -0.018(3) 0.000(3) -0.008(3) C27 0.032(4) 0.056(5) 0.042(5) -0.026(4) -0.008(4) -0.009(4) C28 0.039(4) 0.036(4) 0.039(4) -0.003(4) 0.002(4) 0.010(3) C29 0.033(4) 0.032(4) 0.035(4) 0.012(3) -0.005(3) 0.014(3) C30 0.026(4) 0.035(4) 0.036(4) -0.003(3) 0.009(3) -0.003(3) C31 0.029(4) 0.028(4) 0.032(4) 0.003(3) 0.007(3) -0.002(3) C32 0.029(4) 0.032(4) 0.024(3) -0.009(3) 0.007(3) 0.002(3) C33 0.038(4) 0.035(4) 0.021(3) 0.001(3) -0.002(3) 0.003(3) C34 0.036(4) 0.040(4) 0.040(4) 0.000(4) -0.009(4) 0.004(3) C35 0.023(3) 0.036(4) 0.036(4) -0.002(3) 0.000(3) -0.002(3) C36 0.056(5) 0.030(4) 0.029(4) 0.009(3) 0.007(4) -0.004(4) C37 0.040(4) 0.030(4) 0.033(4) -0.002(3) 0.004(3) -0.001(3) C38 0.039(4) 0.031(4) 0.032(4) 0.006(3) -0.004(3) -0.004(3) C39 0.036(4) 0.045(5) 0.027(4) 0.004(3) 0.012(3) -0.013(4) C40 0.023(3) 0.041(4) 0.033(4) -0.007(3) -0.007(3) 0.003(3) C41 0.040(5) 0.053(5) 0.031(4) 0.007(4) 0.005(4) -0.015(4) C42 0.038(4) 0.027(4) 0.036(4) -0.006(3) 0.005(3) -0.007(3) C43 0.044(5) 0.038(5) 0.035(4) 0.001(3) -0.004(4) -0.009(4) C44 0.035(4) 0.037(4) 0.027(4) -0.002(3) -0.007(3) 0.005(3) C45 0.033(4) 0.033(4) 0.030(4) 0.001(3) -0.001(3) 0.010(3) C46 0.035(4) 0.033(4) 0.032(4) -0.005(3) -0.002(3) -0.003(3) C47 0.035(4) 0.032(4) 0.027(4) -0.001(3) 0.001(3) -0.002(3) C48 0.024(3) 0.029(4) 0.037(4) -0.006(3) 0.006(3) 0.003(3) C49 0.047(5) 0.029(4) 0.044(5) -0.001(3) -0.005(4) 0.005(3) C50 0.037(4) 0.036(4) 0.034(4) 0.000(3) 0.007(3) 0.000(3) C51 0.035(4) 0.032(4) 0.027(4) -0.001(3) 0.001(3) -0.002(3) C52 0.024(4) 0.028(4) 0.043(4) -0.008(3) 0.008(3) -0.004(3) C53 0.029(4) 0.036(4) 0.043(5) -0.006(4) 0.007(3) -0.004(3) C54 0.030(4) 0.020(3) 0.035(4) -0.011(3) 0.015(3) -0.011(3) C55 0.033(4) 0.039(4) 0.037(4) 0.004(4) 0.006(3) -0.006(3) C56 0.029(4) 0.016(3) 0.041(4) -0.009(3) 0.004(3) -0.007(3) C57 0.034(4) 0.039(4) 0.046(5) -0.012(4) -0.001(4) 0.012(3) C58 0.042(4) 0.036(4) 0.030(4) -0.001(3) 0.015(3) -0.005(3) C59 0.044(5) 0.036(4) 0.035(4) 0.001(3) -0.014(4) -0.002(4) C60 0.034(4) 0.037(4) 0.034(4) -0.012(3) 0.006(3) 0.001(3) C61 0.026(3) 0.024(4) 0.046(4) -0.012(3) 0.000(3) 0.003(3) C84 0.041(4) 0.040(4) 0.030(4) -0.011(3) 0.000(3) -0.013(3) N1 0.030(3) 0.022(3) 0.042(4) -0.001(3) 0.011(3) -0.012(2) N2 0.043(4) 0.036(3) 0.022(3) -0.013(3) -0.013(3) -0.001(3) N3 0.040(4) 0.038(3) 0.023(3) -0.002(3) 0.009(3) -0.006(3) N4 0.035(4) 0.036(4) 0.033(3) 0.001(3) 0.003(3) 0.002(3) N5 0.038(4) 0.032(3) 0.033(3) 0.004(3) 0.010(3) -0.005(3) N6 0.043(4) 0.027(3) 0.045(4) -0.012(3) 0.014(3) -0.012(3) N7 0.036(4) 0.051(4) 0.036(4) -0.015(3) -0.003(3) -0.014(3) N8 0.035(3) 0.027(3) 0.037(3) -0.016(3) 0.006(3) 0.011(3) O1 0.041(3) 0.035(3) 0.036(3) 0.004(2) 0.000(2) -0.015(2) O2 0.040(3) 0.053(3) 0.024(3) -0.013(2) 0.008(2) -0.012(3) O3 0.035(3) 0.036(3) 0.033(3) 0.001(2) 0.003(2) 0.002(2) O4 0.026(3) 0.039(3) 0.033(3) 0.004(2) 0.002(2) -0.007(2) O5 0.035(3) 0.062(4) 0.035(3) -0.017(3) -0.010(3) 0.017(3) O6 0.061(4) 0.042(4) 0.050(4) -0.019(3) 0.003(3) 0.016(3) O7 0.043(3) 0.041(3) 0.035(3) -0.006(2) 0.002(3) 0.018(3) O8 0.036(3) 0.028(3) 0.025(3) 0.010(2) 0.008(2) 0.008(2) O9 0.039(3) 0.038(3) 0.031(3) -0.003(2) 0.011(2) -0.004(2) O10 0.028(3) 0.031(3) 0.041(3) -0.005(2) 0.004(2) 0.010(2) O11 0.047(3) 0.034(3) 0.037(3) 0.008(2) -0.015(3) -0.017(2) O12 0.037(3) 0.038(3) 0.031(3) -0.002(2) 0.008(2) -0.024(2) O13 0.031(3) 0.024(2) 0.038(3) -0.012(2) -0.004(2) -0.002(2) O14 0.032(3) 0.053(3) 0.039(3) -0.001(3) 0.005(2) 0.012(3) O15 0.026(3) 0.027(3) 0.042(3) -0.003(2) 0.004(2) -0.005(2) O16 0.023(3) 0.037(3) 0.053(3) -0.020(3) -0.002(2) -0.001(2) _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 N5 2.107(7) . ? Ag1 N1 2.117(6) . ? Ag1 Ag2 3.0987(10) . ? Ag2 O13 2.325(5) 2_567 ? Ag2 O2 2.385(6) . ? Ag2 O5 2.463(6) 2_566 ? Ag2 Ag3 3.3445(10) . ? Ag3 O15 2.275(5) . ? Ag3 O4 2.357(6) 2_566 ? Ag3 O14 2.372(6) 2_567 ? Ag3 O1 2.536(5) . ? Ag3 Ag4 2.9063(9) . ? Ag4 O3 2.036(6) 2_566 ? Ag4 O16 2.133(6) . ? Ag4 O8 2.580(5) . ? Ag4 Ag5 3.3617(8) . ? Ag5 O11 2.090(5) 2_657 ? Ag5 O8 2.120(5) . ? Ag5 Ag6 2.8426(9) . ? Ag6 O7 2.129(6) . ? Ag6 O12 2.291(5) 2_657 ? Ag6 O6 2.373(6) 2_656 ? Ag6 O9 2.583(6) . ? Ag6 Ag7 2.9771(9) . ? Ag7 O10 2.040(6) . ? Ag7 O5 2.193(6) 2_656 ? Ag8 N8 2.151(7) . ? Ag8 N4 2.185(6) 1_646 ? C1 N2 1.286(10) . ? C1 N1 1.290(10) . ? C1 H1 0.9300 . ? C2 C3 1.311(12) . ? C2 N1 1.337(10) . ? C2 H2 0.9300 . ? C3 N2 1.376(10) . ? C3 H3 0.9300 . ? C4 N2 1.459(10) . ? C4 C5 1.499(11) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.390(12) . ? C5 C10 1.390(12) . ? C6 C7 1.390(13) . ? C6 H6 0.9300 . ? C7 C8 1.390(13) . ? C7 H7 0.9300 . ? C8 C9 1.390(13) . ? C8 H8 0.9300 . ? C9 C10 1.390(12) . ? C9 C11 1.479(12) . ? C10 H10 0.9300 . ? C11 N3 1.428(11) . ? C11 H11 0.9300 . ? C12 N4 1.277(11) . ? C12 N3 1.376(10) . ? C12 H12 0.9300 . ? C13 C14 1.315(12) . ? C13 N4 1.332(10) . ? C13 H13 0.9300 . ? C14 N3 1.374(11) . ? C14 H14 0.9300 . ? C15 N5 1.353(11) . ? C15 N6 1.360(10) . ? C15 H15 0.9300 . ? C16 C17 1.371(12) . ? C16 N5 1.403(11) . ? C16 H16 0.9300 . ? C17 N6 1.331(11) . ? C17 H17 0.9300 . ? C18 N6 1.463(10) . ? C18 C19 1.472(12) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C24 1.363(12) . ? C19 C20 1.434(12) . ? C20 C21 1.397(11) . ? C20 H20 0.9300 . ? C21 C22 1.340(12) . ? C21 C25 1.506(13) . ? C22 C23 1.386(14) . ? C22 H22 0.9300 . ? C23 C24 1.386(13) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 N7 1.516(10) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 N8 1.268(10) . ? C26 N7 1.304(10) . ? C26 H26 0.9300 . ? C27 N7 1.398(11) . ? C27 C28 1.431(12) . ? C27 H27 0.9300 . ? C28 N8 1.440(10) . ? C28 H28 0.9300 . ? C29 C30 1.373(12) . ? C29 C84 1.471(11) . ? C29 C41 1.521(11) . ? C30 C31 1.358(10) . ? C30 H30 0.9300 . ? C31 C32 1.401(10) . ? C31 C42 1.510(11) . ? C32 C33 1.401(10) . ? C32 H32 0.9300 . ? C33 C84 1.327(11) . ? C33 C34 1.500(11) . ? C34 C35 1.512(11) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C40 1.364(11) . ? C35 C36 1.413(11) . ? C36 C37 1.410(11) . ? C36 H36 0.9300 . ? C37 C43 1.399(11) . ? C37 C38 1.428(10) . ? C38 C39 1.448(11) . ? C38 H38 0.9300 . ? C39 C40 1.418(12) . ? C39 C44 1.441(10) . ? C40 H40 0.9300 . ? C41 O1 1.201(10) . ? C41 O2 1.278(10) . ? C42 O4 1.263(9) . ? C42 O3 1.278(9) . ? C43 O6 1.214(10) . ? C43 O5 1.280(10) . ? C44 O8 1.296(9) . ? C44 O7 1.349(10) . ? C45 C46 1.400(11) . ? C45 C50 1.428(11) . ? C45 C58 1.469(11) . ? C46 C47 1.380(11) . ? C46 H46 0.9300 . ? C47 C48 1.424(11) . ? C47 C59 1.505(11) . ? C48 C49 1.318(11) . ? C48 H48 0.9300 . ? C49 C50 1.446(12) . ? C49 C51 1.532(11) . ? C50 H50 0.9300 . ? C51 C52 1.528(10) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C52 C53 1.355(11) . ? C52 C57 1.383(12) . ? C53 C54 1.414(10) . ? C53 H53 0.9300 . ? C54 C55 1.393(11) . ? C54 C60 1.457(10) . ? C55 C56 1.407(11) . ? C55 H55 0.9300 . ? C56 C57 1.421(11) . ? C56 C61 1.423(11) . ? C57 H57 0.9300 . ? C58 O9 1.188(10) . ? C58 O10 1.350(10) . ? C59 O11 1.230(10) . ? C59 O12 1.247(10) . ? C60 O14 1.286(9) . ? C60 O13 1.297(10) . ? C61 O16 1.242(9) . ? C61 O15 1.281(9) . ? C84 H84 0.9300 . ? N4 Ag8 2.185(6) 1_464 ? O3 Ag4 2.036(6) 2_566 ? O4 Ag3 2.357(6) 2_566 ? O5 Ag7 2.193(6) 2_656 ? O5 Ag2 2.463(6) 2_566 ? O6 Ag6 2.373(6) 2_656 ? O11 Ag5 2.090(5) 2_657 ? O12 Ag6 2.291(5) 2_657 ? O13 Ag2 2.325(5) 2_567 ? O14 Ag3 2.372(6) 2_567 ? 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 Ag1 N1 149.8(3) . . ? N5 Ag1 Ag2 69.53(18) . . ? N1 Ag1 Ag2 127.47(15) . . ? O13 Ag2 O2 126.15(18) 2_567 . ? O13 Ag2 O5 77.82(18) 2_567 2_566 ? O2 Ag2 O5 87.0(2) . 2_566 ? O13 Ag2 Ag1 57.09(13) 2_567 . ? O2 Ag2 Ag1 147.60(14) . . ? O5 Ag2 Ag1 61.35(16) 2_566 . ? O13 Ag2 Ag3 77.68(13) 2_567 . ? O2 Ag2 Ag3 78.16(14) . . ? O5 Ag2 Ag3 135.18(15) 2_566 . ? Ag1 Ag2 Ag3 128.51(2) . . ? O15 Ag3 O4 131.84(18) . 2_566 ? O15 Ag3 O14 91.83(19) . 2_567 ? O4 Ag3 O14 101.2(2) 2_566 2_567 ? O15 Ag3 O1 119.98(18) . . ? O4 Ag3 O1 84.85(18) 2_566 . ? O14 Ag3 O1 131.05(19) 2_567 . ? O15 Ag3 Ag4 71.00(13) . . ? O4 Ag3 Ag4 71.55(12) 2_566 . ? O14 Ag3 Ag4 143.93(15) 2_567 . ? O1 Ag3 Ag4 84.35(13) . . ? O15 Ag3 Ag2 164.02(13) . . ? O4 Ag3 Ag2 50.82(13) 2_566 . ? O14 Ag3 Ag2 72.69(14) 2_567 . ? O1 Ag3 Ag2 74.69(13) . . ? Ag4 Ag3 Ag2 119.46(3) . . ? O3 Ag4 O16 176.7(2) 2_566 . ? O3 Ag4 O8 105.42(19) 2_566 . ? O16 Ag4 O8 75.49(18) . . ? O3 Ag4 Ag3 87.61(15) 2_566 . ? O16 Ag4 Ag3 91.19(14) . . ? O8 Ag4 Ag3 165.81(11) . . ? O3 Ag4 Ag5 126.90(15) 2_566 . ? O16 Ag4 Ag5 52.00(14) . . ? O8 Ag4 Ag5 39.09(10) . . ? Ag3 Ag4 Ag5 127.84(3) . . ? O11 Ag5 O8 173.7(2) 2_657 . ? O11 Ag5 Ag6 86.43(17) 2_657 . ? O8 Ag5 Ag6 87.85(14) . . ? O11 Ag5 Ag4 132.44(17) 2_657 . ? O8 Ag5 Ag4 50.13(13) . . ? Ag6 Ag5 Ag4 124.76(3) . . ? O7 Ag6 O12 142.7(2) . 2_657 ? O7 Ag6 O6 87.7(2) . 2_656 ? O12 Ag6 O6 117.5(2) 2_657 2_656 ? O7 Ag6 O9 107.9(2) . . ? O12 Ag6 O9 84.31(17) 2_657 . ? O6 Ag6 O9 119.5(2) 2_656 . ? O7 Ag6 Ag5 77.21(15) . . ? O12 Ag6 Ag5 73.43(14) 2_657 . ? O6 Ag6 Ag5 163.75(16) 2_656 . ? O9 Ag6 Ag5 71.74(12) . . ? O7 Ag6 Ag7 144.80(15) . . ? O12 Ag6 Ag7 72.53(14) 2_657 . ? O6 Ag6 Ag7 68.65(16) 2_656 . ? O9 Ag6 Ag7 66.23(13) . . ? Ag5 Ag6 Ag7 127.52(3) . . ? O10 Ag7 O5 173.7(2) . 2_656 ? O10 Ag7 Ag6 92.57(14) . . ? O5 Ag7 Ag6 91.33(15) 2_656 . ? N8 Ag8 N4 157.7(3) . 1_646 ? N2 C1 N1 112.5(7) . . ? N2 C1 H1 123.7 . . ? N1 C1 H1 123.7 . . ? C3 C2 N1 107.4(7) . . ? C3 C2 H2 126.3 . . ? N1 C2 H2 126.3 . . ? C2 C3 N2 108.2(7) . . ? C2 C3 H3 125.9 . . ? N2 C3 H3 125.9 . . ? N2 C4 C5 115.0(6) . . ? N2 C4 H4A 108.5 . . ? C5 C4 H4A 108.5 . . ? N2 C4 H4B 108.5 . . ? C5 C4 H4B 108.5 . . ? H4A C4 H4B 107.5 . . ? C6 C5 C10 120.0(8) . . ? C6 C5 C4 117.5(8) . . ? C10 C5 C4 121.8(8) . . ? C5 C6 C7 120.0(8) . . ? C5 C6 H6 120.0 . . ? C7 C6 H6 120.0 . . ? C8 C7 C6 120.0(9) . . ? C8 C7 H7 120.0 . . ? C6 C7 H7 120.0 . . ? C7 C8 C9 120.0(9) . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C10 C9 C8 120.0(8) . . ? C10 C9 C11 121.0(8) . . ? C8 C9 C11 118.9(8) . . ? C9 C10 C5 120.0(8) . . ? C9 C10 H10 120.0 . . ? C5 C10 H10 120.0 . . ? N3 C11 C9 112.3(7) . . ? N3 C11 H11 123.9 . . ? C9 C11 H11 123.9 . . ? N4 C12 N3 110.6(7) . . ? N4 C12 H12 124.7 . . ? N3 C12 H12 124.7 . . ? C14 C13 N4 110.3(8) . . ? C14 C13 H13 124.9 . . ? N4 C13 H13 124.9 . . ? C13 C14 N3 106.9(8) . . ? C13 C14 H14 126.5 . . ? N3 C14 H14 126.5 . . ? N5 C15 N6 109.8(8) . . ? N5 C15 H15 125.1 . . ? N6 C15 H15 125.1 . . ? C17 C16 N5 105.4(8) . . ? C17 C16 H16 127.3 . . ? N5 C16 H16 127.3 . . ? N6 C17 C16 110.8(8) . . ? N6 C17 H17 124.6 . . ? C16 C17 H17 124.6 . . ? N6 C18 C19 114.4(7) . . ? N6 C18 H18A 108.7 . . ? C19 C18 H18A 108.7 . . ? N6 C18 H18B 108.7 . . ? C19 C18 H18B 108.7 . . ? H18A C18 H18B 107.6 . . ? C24 C19 C20 118.1(8) . . ? C24 C19 C18 121.1(8) . . ? C20 C19 C18 120.2(8) . . ? C21 C20 C19 119.5(8) . . ? C21 C20 H20 120.3 . . ? C19 C20 H20 120.3 . . ? C22 C21 C20 120.5(9) . . ? C22 C21 C25 123.0(8) . . ? C20 C21 C25 116.4(8) . . ? C21 C22 C23 120.3(8) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C22 C23 C24 120.3(8) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C19 C24 C23 120.7(9) . . ? C19 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C21 C25 N7 108.6(7) . . ? C21 C25 H25A 110.0 . . ? N7 C25 H25A 110.0 . . ? C21 C25 H25B 110.0 . . ? N7 C25 H25B 110.0 . . ? H25A C25 H25B 108.3 . . ? N8 C26 N7 113.6(7) . . ? N8 C26 H26 123.2 . . ? N7 C26 H26 123.2 . . ? N7 C27 C28 104.2(7) . . ? N7 C27 H27 127.9 . . ? C28 C27 H27 127.9 . . ? C27 C28 N8 105.3(7) . . ? C27 C28 H28 127.4 . . ? N8 C28 H28 127.4 . . ? C30 C29 C84 118.1(7) . . ? C30 C29 C41 123.4(7) . . ? C84 C29 C41 118.0(7) . . ? C31 C30 C29 121.1(7) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? C30 C31 C32 120.0(7) . . ? C30 C31 C42 119.6(7) . . ? C32 C31 C42 120.4(7) . . ? C31 C32 C33 120.5(7) . . ? C31 C32 H32 119.7 . . ? C33 C32 H32 119.7 . . ? C84 C33 C32 119.7(7) . . ? C84 C33 C34 123.0(7) . . ? C32 C33 C34 117.1(7) . . ? C33 C34 C35 108.8(7) . . ? C33 C34 H34A 109.9 . . ? C35 C34 H34A 109.9 . . ? C33 C34 H34B 109.9 . . ? C35 C34 H34B 109.9 . . ? H34A C34 H34B 108.3 . . ? C40 C35 C36 118.0(7) . . ? C40 C35 C34 121.6(7) . . ? C36 C35 C34 120.4(7) . . ? C37 C36 C35 123.4(7) . . ? C37 C36 H36 118.3 . . ? C35 C36 H36 118.3 . . ? C43 C37 C36 123.3(7) . . ? C43 C37 C38 119.8(7) . . ? C36 C37 C38 116.9(7) . . ? C37 C38 C39 120.8(7) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? C40 C39 C44 124.2(7) . . ? C40 C39 C38 117.2(7) . . ? C44 C39 C38 118.5(7) . . ? C35 C40 C39 123.5(7) . . ? C35 C40 H40 118.3 . . ? C39 C40 H40 118.3 . . ? O1 C41 O2 125.2(8) . . ? O1 C41 C29 122.2(8) . . ? O2 C41 C29 112.5(7) . . ? O4 C42 O3 123.4(7) . . ? O4 C42 C31 119.4(7) . . ? O3 C42 C31 117.1(7) . . ? O6 C43 O5 125.8(8) . . ? O6 C43 C37 120.6(8) . . ? O5 C43 C37 112.6(7) . . ? O8 C44 O7 120.2(7) . . ? O8 C44 C39 116.6(7) . . ? O7 C44 C39 121.8(7) . . ? C46 C45 C50 119.0(7) . . ? C46 C45 C58 122.2(7) . . ? C50 C45 C58 118.7(7) . . ? C47 C46 C45 121.0(7) . . ? C47 C46 H46 119.5 . . ? C45 C46 H46 119.5 . . ? C46 C47 C48 118.8(7) . . ? C46 C47 C59 119.7(7) . . ? C48 C47 C59 121.2(7) . . ? C49 C48 C47 122.7(8) . . ? C49 C48 H48 118.6 . . ? C47 C48 H48 118.6 . . ? C48 C49 C50 119.5(7) . . ? C48 C49 C51 122.7(8) . . ? C50 C49 C51 117.6(7) . . ? C45 C50 C49 118.8(7) . . ? C45 C50 H50 120.6 . . ? C49 C50 H50 120.6 . . ? C52 C51 C49 107.9(7) . . ? C52 C51 H51A 110.1 . . ? C49 C51 H51A 110.1 . . ? C52 C51 H51B 110.1 . . ? C49 C51 H51B 110.1 . . ? H51A C51 H51B 108.4 . . ? C53 C52 C57 121.7(7) . . ? C53 C52 C51 120.0(7) . . ? C57 C52 C51 118.3(7) . . ? C52 C53 C54 118.2(8) . . ? C52 C53 H53 120.9 . . ? C54 C53 H53 120.9 . . ? C55 C54 C53 121.1(7) . . ? C55 C54 C60 119.5(7) . . ? C53 C54 C60 119.4(7) . . ? C54 C55 C56 120.8(7) . . ? C54 C55 H55 119.6 . . ? C56 C55 H55 119.6 . . ? C55 C56 C57 116.3(7) . . ? C55 C56 C61 124.1(7) . . ? C57 C56 C61 119.6(7) . . ? C52 C57 C56 121.8(8) . . ? C52 C57 H57 119.1 . . ? C56 C57 H57 119.1 . . ? O9 C58 O10 123.9(8) . . ? O9 C58 C45 123.3(7) . . ? O10 C58 C45 112.8(7) . . ? O11 C59 O12 123.9(8) . . ? O11 C59 C47 116.9(7) . . ? O12 C59 C47 118.4(7) . . ? O14 C60 O13 120.8(7) . . ? O14 C60 C54 120.9(7) . . ? O13 C60 C54 118.3(7) . . ? O16 C61 O15 123.3(7) . . ? O16 C61 C56 119.5(7) . . ? O15 C61 C56 116.2(7) . . ? C33 C84 C29 120.5(8) . . ? C33 C84 H84 119.7 . . ? C29 C84 H84 119.7 . . ? C1 N1 C2 107.0(7) . . ? C1 N1 Ag1 131.0(5) . . ? C2 N1 Ag1 120.6(5) . . ? C1 N2 C3 104.6(7) . . ? C1 N2 C4 130.8(7) . . ? C3 N2 C4 124.5(7) . . ? C14 N3 C12 104.4(7) . . ? C14 N3 C11 128.2(7) . . ? C12 N3 C11 126.8(7) . . ? C12 N4 C13 107.5(7) . . ? C12 N4 Ag8 125.3(6) . 1_464 ? C13 N4 Ag8 127.2(6) . 1_464 ? C15 N5 C16 106.9(7) . . ? C15 N5 Ag1 133.8(6) . . ? C16 N5 Ag1 119.0(5) . . ? C17 N6 C15 107.0(8) . . ? C17 N6 C18 125.7(7) . . ? C15 N6 C18 127.1(7) . . ? C26 N7 C27 109.2(7) . . ? C26 N7 C25 128.1(7) . . ? C27 N7 C25 122.3(7) . . ? C26 N8 C28 107.5(7) . . ? C26 N8 Ag8 128.4(6) . . ? C28 N8 Ag8 124.0(5) . . ? C41 O1 Ag3 119.8(5) . . ? C41 O2 Ag2 124.0(5) . . ? C42 O3 Ag4 121.3(5) . 2_566 ? C42 O4 Ag3 123.4(5) . 2_566 ? C43 O5 Ag7 114.1(5) . 2_656 ? C43 O5 Ag2 134.3(5) . 2_566 ? Ag7 O5 Ag2 101.4(2) 2_656 2_566 ? C43 O6 Ag6 134.8(6) . 2_656 ? C44 O7 Ag6 132.8(5) . . ? C44 O8 Ag5 121.5(5) . . ? C44 O8 Ag4 132.0(5) . . ? Ag5 O8 Ag4 90.78(17) . . ? C58 O9 Ag6 120.2(6) . . ? C58 O10 Ag7 116.3(5) . . ? C59 O11 Ag5 120.5(5) . 2_657 ? C59 O12 Ag6 126.7(5) . 2_657 ? C60 O13 Ag2 127.8(5) . 2_567 ? C60 O14 Ag3 132.7(5) . 2_567 ? C61 O15 Ag3 135.4(5) . . ? C61 O16 Ag4 117.8(5) . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 0.871 _refine_diff_density_min -1.629 _refine_diff_density_rms 0.168