# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_global _journal_coden_Cambridge 440 _publ_requested_journal 'New Journal of Chemistry' loop_ _publ_author_name 'Wei-Yin, Sun' 'Jian, Fan' 'Jin, Xie' 'Norizaku, Ueyama' 'Taka-aki, Okamura' 'Wen-Xia, Tang' _publ_contact_author_name 'Dr Sun Wei-Yin' _publ_contact_author_address ; Nanjing University Coordination Chemistry Institute Nanjing 210093 CHINA ; _publ_contact_author_email 'SUNWY@NETRA.NJU.EDU.CN' _publ_section_title ; First example of Dumbbell-like ar chitecture containing M3L2 cages and terephthalate anions ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; data_1 _database_code_CSD 168896 _audit_creation_date 'Tue Sep 18 19:12:52 2001' _audit_creation_method SHELXL-97 _chemical_name_systematic ; [Ag3(titmb)2]2[1,4-C6H4(COO)2]3¡¤23H2O (1) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C108 H154 Ag6 N24 O35 ' _chemical_formula_sum 'C108 H154 Ag6 N24 O35' _chemical_formula_weight 2995.77 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 'C 1 2/c 1' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 35.8754(6) _cell_length_b 17.6365(3) _cell_length_c 43.1894(8) _cell_angle_alpha 90.00 _cell_angle_beta 113.5310(10) _cell_angle_gamma 90.00 _cell_volume 25054.3(8) _cell_formula_units_Z 8 _cell_measurement_temperature 200 _cell_measurement_reflns_used 44058 _cell_measurement_theta_min 1.3 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'needle' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.588 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12256 _exptl_absorpt_coefficient_mu 1.006 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.758 _exptl_absorpt_correction_T_max 0.980 _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200 _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 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40657 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_sigmaI/netI 0.1426 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_theta_min 1.03 _diffrn_reflns_theta_max 27.48 _reflns_number_total 24551 _reflns_number_gt 10208 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^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 24551 _refine_ls_number_parameters 1570 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1535 _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.1202 _refine_ls_wR_factor_gt 0.1009 _refine_ls_goodness_of_fit_ref 0.819 _refine_ls_restrained_S_all 0.819 _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 0.704838(14) 0.48779(2) 0.058489(12) 0.04201(13) Uani 1 1 d . . . Ag2 Ag 0.508195(18) 0.50376(3) -0.042711(19) 0.0810(2) Uani 1 1 d . . . Ag3 Ag 0.638541(17) 0.51640(2) -0.117882(13) 0.05126(15) Uani 1 1 d . . . Ag4 Ag 0.278624(15) 0.53038(2) -0.307479(13) 0.04649(14) Uani 1 1 d . . . Ag5 Ag 0.495989(16) 0.50589(3) -0.212935(14) 0.05398(15) Uani 1 1 d . . . Ag6 Ag 0.368133(19) 0.53958(3) -0.130634(14) 0.06244(18) Uani 1 1 d . . . O1 O 0.56907(18) 0.5715(4) -0.07959(16) 0.108(2) Uani 1 1 d . . . O2 O 0.57141(18) 0.4502(4) -0.09344(16) 0.117(2) Uani 1 1 d . . . O3 O 0.37241(16) 0.6060(3) -0.20577(15) 0.0924(19) Uani 1 1 d . . . O4 O 0.37159(16) 0.4775(3) -0.21359(14) 0.0882(17) Uani 1 1 d . . . O5 O 0.83038(17) 0.4814(3) 0.19689(13) 0.0788(15) Uani 1 1 d . . . O6 O 0.89742(18) 0.4685(3) 0.22641(13) 0.0786(16) Uani 1 1 d . . . O7 O 0.79925(14) 0.4502(3) 0.34699(12) 0.0724(15) Uani 1 1 d . . . O8 O 0.86387(14) 0.4751(3) 0.37610(12) 0.0746(15) Uani 1 1 d . . . O9 O 0.75408(12) 0.4894(2) 0.03061(10) 0.0445(10) Uani 1 1 d . . . O10 O 0.79259(11) 0.4853(2) 0.08607(10) 0.0435(10) Uani 1 1 d . . . O11 O 0.92523(12) 0.5062(2) -0.00691(11) 0.0517(11) Uani 1 1 d . . . O12 O 0.96553(12) 0.5047(2) 0.04729(11) 0.0513(11) Uani 1 1 d . . . O13 O 0.52376(12) 0.0722(2) 0.53176(10) 0.0461(11) Uani 1 1 d . . . H109 H 0.5061 0.0426 0.5316 0.055 Uiso 1 1 d . . . H110 H 0.5335 0.0386 0.5241 0.055 Uiso 1 1 d . . . O14 O 0.56707(14) 0.1067(2) 0.59809(11) 0.0595(13) Uani 1 1 d . . . H111 H 0.5569 0.0989 0.5778 0.071 Uiso 1 1 d . . . H112 H 0.5873 0.0779 0.6036 0.071 Uiso 1 1 d . . . O15 O 0.34339(16) 0.0654(2) 0.14589(11) 0.0692(14) Uani 1 1 d . . . H113 H 0.3399 0.0340 0.1585 0.083 Uiso 1 1 d . . . H114 H 0.3356 0.0324 0.1297 0.083 Uiso 1 1 d . . . O16 O 0.13422(16) 0.5487(3) 0.06824(11) 0.0766(15) Uani 1 1 d . . . H115 H 0.1158 0.5309 0.0516 0.092 Uiso 1 1 d . . . H116 H 0.1365 0.5240 0.0842 0.092 Uiso 1 1 d . . . O17 O 0.29008(15) 0.4031(2) 0.02184(12) 0.0752(15) Uani 1 1 d . . . H117 H 0.2866 0.4283 0.0362 0.090 Uiso 1 1 d . . . H118 H 0.2772 0.4253 0.0048 0.090 Uiso 1 1 d . . . O18 O 0.00966(14) 0.4724(3) 0.11487(11) 0.0788(15) Uani 1 1 d . . . H119 H 0.0322 0.4617 0.1160 0.095 Uiso 1 1 d . . . H120 H -0.0074 0.4883 0.0981 0.095 Uiso 1 1 d . . . O19 O 0.78349(16) 0.0978(2) 0.03063(12) 0.0808(16) Uani 1 1 d . . . H121 H 0.8054 0.0879 0.0297 0.097 Uiso 1 1 d . . . H122 H 0.7655 0.0774 0.0150 0.097 Uiso 1 1 d . . . O20 O 0.42910(15) 0.0966(3) 0.16121(12) 0.0761(15) Uani 1 1 d . . . O21 O 0.77517(15) 0.0176(3) 0.57238(13) 0.0874(16) Uani 1 1 d . . . H123 H 0.7523 0.0250 0.5736 0.105 Uiso 1 1 d . . . H124 H 0.7896 0.0380 0.5908 0.105 Uiso 1 1 d . . . O22 O 0.86655(17) 0.0833(3) 0.03666(13) 0.0889(17) Uani 1 1 d . . . O23 O 0.48462(16) 0.9753(3) 0.16597(14) 0.0963(18) Uani 1 1 d . . . O24 O 0.70795(17) 0.3745(3) 0.21354(16) 0.103(2) Uani 1 1 d . . . H125 H 0.7109 0.3809 0.1947 0.124 Uiso 1 1 d . . . H126 H 0.7102 0.4167 0.2257 0.124 Uiso 1 1 d . . . O25 O 0.36797(17) 0.4271(3) 0.02331(15) 0.0981(19) Uani 1 1 d . . . O26 O 0.21123(17) 0.4676(4) 0.09317(14) 0.110(2) Uani 1 1 d . . . H127 H 0.1958 0.5059 0.0876 0.132 Uiso 1 1 d . . . H128 H 0.1988 0.4378 0.1009 0.132 Uiso 1 1 d . . . O27 O 0.52614(19) 0.0028(4) 0.23380(15) 0.116(2) Uani 1 1 d . . . H129 H 0.5163 -0.0243 0.2184 0.139 Uiso 1 1 d . . . H130 H 0.5505 -0.0053 0.2448 0.139 Uiso 1 1 d . . . O28 O 0.4223(2) 0.8970(3) 0.17776(16) 0.118(2) Uani 1 1 d . . . H131 H 0.4100 0.9429 0.1728 0.142 Uiso 1 1 d . . . H132 H 0.4444 0.9153 0.1765 0.142 Uiso 1 1 d . . . O29 O 0.7976(2) 0.3955(3) 0.14168(14) 0.143(3) Uani 1 1 d . . . H133 H 0.8017 0.4137 0.1608 0.171 Uiso 1 1 d . . . H134 H 0.8218 0.3963 0.1393 0.171 Uiso 1 1 d . . . O30 O 0.5500(3) 0.0956(4) 0.0725(2) 0.171(3) Uani 1 1 d . . . O31 O 0.21152(18) 0.0352(4) 0.22843(19) 0.161(4) Uani 1 1 d . . . O32 O 0.7221(2) 0.4205(5) 0.1554(2) 0.177(3) Uani 1 1 d . . . O33 O 0.2446(2) 0.0541(5) 0.1788(2) 0.231(6) Uani 1 1 d . . . O34 O 0.8946(3) 0.0238(8) 0.2278(3) 0.306(8) Uani 1 1 d . . . H135 H 0.8855 0.0669 0.2326 0.367 Uiso 1 1 d . . . H136 H 0.9166 0.0228 0.2448 0.367 Uiso 1 1 d . . . O35 O 0.0971(4) 0.0066(10) 0.0219(4) 0.376(9) Uani 1 1 d . . . N11 N 0.68935(16) 0.2484(3) 0.04084(13) 0.0449(14) Uani 1 1 d . . . N12 N 0.69806(16) 0.3668(3) 0.05779(13) 0.0436(13) Uani 1 1 d . . . N31 N 0.64786(16) 0.2769(3) -0.11377(13) 0.0418(13) Uani 1 1 d . . . N32 N 0.64695(17) 0.3990(3) -0.12244(13) 0.0508(15) Uani 1 1 d . . . N51 N 0.50982(16) 0.2673(3) -0.05855(14) 0.0507(15) Uani 1 1 d . . . N52 N 0.50029(19) 0.3873(3) -0.05173(16) 0.0706(18) Uani 1 1 d . . . N111 N 0.70832(14) 0.7318(2) 0.05371(12) 0.0355(12) Uani 1 1 d . . . N112 N 0.71023(15) 0.6089(3) 0.06464(12) 0.0403(13) Uani 1 1 d . . . N131 N 0.63570(15) 0.7540(2) -0.10578(11) 0.0342(12) Uani 1 1 d . . . N132 N 0.63657(15) 0.6353(3) -0.11999(13) 0.0404(13) Uani 1 1 d . . . N151 N 0.52177(15) 0.7405(3) -0.03048(14) 0.0475(14) Uani 1 1 d . . . N152 N 0.50634(19) 0.6203(3) -0.03663(17) 0.0698(19) Uani 1 1 d . . . N211 N 0.28265(15) 0.2898(3) -0.30289(13) 0.0429(13) Uani 1 1 d . . . N212 N 0.27314(16) 0.4119(3) -0.31339(13) 0.0447(14) Uani 1 1 d . . . N231 N 0.47688(16) 0.2695(3) -0.21687(12) 0.0399(13) Uani 1 1 d . . . N232 N 0.49774(17) 0.3862(3) -0.21262(13) 0.0445(13) Uani 1 1 d . . . N251 N 0.35764(15) 0.3001(3) -0.14505(12) 0.0371(12) Uani 1 1 d . . . N252 N 0.36164(16) 0.4211(3) -0.13239(13) 0.0442(13) Uani 1 1 d . . . N311 N 0.30324(15) 0.7673(3) -0.29519(13) 0.0419(13) Uani 1 1 d . . . N312 N 0.28729(15) 0.6485(3) -0.30709(12) 0.0413(13) Uani 1 1 d . . . N331 N 0.49225(15) 0.7449(3) -0.20453(14) 0.0476(14) Uani 1 1 d . . . N332 N 0.50296(17) 0.6241(3) -0.20670(14) 0.0527(15) Uani 1 1 d . . . N351 N 0.37494(18) 0.7780(3) -0.13467(13) 0.0545(16) Uani 1 1 d . . . N352 N 0.37163(19) 0.6579(3) -0.12384(15) 0.0606(17) Uani 1 1 d . . . C1 C 0.6443(2) 0.1947(3) -0.01503(17) 0.0432(17) Uani 1 1 d . . . C2 C 0.65561(19) 0.2014(3) -0.04212(18) 0.0415(16) Uani 1 1 d . . . C3 C 0.62584(19) 0.2041(3) -0.07474(16) 0.0382(15) Uani 1 1 d . . . C4 C 0.58514(18) 0.2058(3) -0.08002(16) 0.0400(16) Uani 1 1 d . . . C5 C 0.57336(18) 0.2005(3) -0.05316(17) 0.0390(16) Uani 1 1 d . . . C6 C 0.6034(2) 0.1954(3) -0.02028(17) 0.0472(18) Uani 1 1 d . . . C11 C 0.6754(2) 0.1789(3) 0.02031(17) 0.063(2) Uani 1 1 d . . . H1 H 0.6633 0.1441 0.0318 0.076 Uiso 1 1 calc R . . H2 H 0.6991 0.1531 0.0188 0.076 Uiso 1 1 calc R . . C12 C 0.6795(2) 0.3205(3) 0.03273(17) 0.0483(18) Uani 1 1 d . . . H3 H 0.6610 0.3366 0.0110 0.058 Uiso 1 1 calc R . . C13 C 0.7231(2) 0.3204(4) 0.08291(18) 0.069(2) Uani 1 1 d . . . H4 H 0.7418 0.3373 0.1044 0.082 Uiso 1 1 calc R . . C14 C 0.7175(2) 0.2476(4) 0.07289(19) 0.068(2) Uani 1 1 d . . . H5 H 0.7307 0.2043 0.0857 0.081 Uiso 1 1 calc R . . C21 C 0.70015(19) 0.2061(3) -0.03611(18) 0.063(2) Uani 1 1 d . . . H6 H 0.7162 0.2203 -0.0126 0.076 Uiso 1 1 calc R . . H7 H 0.7037 0.2444 -0.0511 0.076 Uiso 1 1 calc R . . H8 H 0.7093 0.1567 -0.0407 0.076 Uiso 1 1 calc R . . C31 C 0.6386(2) 0.2021(3) -0.10387(17) 0.0519(19) Uani 1 1 d . . . H9 H 0.6630 0.1695 -0.0978 0.062 Uiso 1 1 calc R . . H10 H 0.6166 0.1787 -0.1235 0.062 Uiso 1 1 calc R . . C32 C 0.6316(2) 0.3427(3) -0.11077(17) 0.0534(19) Uani 1 1 d . . . H11 H 0.6118 0.3487 -0.1016 0.064 Uiso 1 1 calc R . . C33 C 0.6750(2) 0.3679(4) -0.13185(17) 0.057(2) Uani 1 1 d . . . H12 H 0.6915 0.3946 -0.1407 0.068 Uiso 1 1 calc R . . C34 C 0.6758(2) 0.2917(3) -0.12656(16) 0.0510(18) Uani 1 1 d . . . H13 H 0.6928 0.2559 -0.1310 0.061 Uiso 1 1 calc R . . C41 C 0.5527(2) 0.2132(4) -0.11531(16) 0.062(2) Uani 1 1 d . . . H14 H 0.5646 0.2342 -0.1303 0.074 Uiso 1 1 calc R . . H15 H 0.5311 0.2470 -0.1150 0.074 Uiso 1 1 calc R . . H16 H 0.5411 0.1631 -0.1236 0.074 Uiso 1 1 calc R . . C51 C 0.52918(19) 0.1947(3) -0.05913(19) 0.057(2) Uani 1 1 d . . . H17 H 0.5143 0.1704 -0.0813 0.069 Uiso 1 1 calc R . . H18 H 0.5267 0.1613 -0.0416 0.069 Uiso 1 1 calc R . . C52 C 0.5270(2) 0.3358(4) -0.05023(19) 0.063(2) Uani 1 1 d . . . H19 H 0.5551 0.3456 -0.0440 0.075 Uiso 1 1 calc R . . C53 C 0.4639(2) 0.3503(4) -0.0615(2) 0.084(3) Uani 1 1 d . . . H20 H 0.4385 0.3730 -0.0650 0.101 Uiso 1 1 calc R . . C54 C 0.4700(2) 0.2773(4) -0.0654(2) 0.068(2) Uani 1 1 d . . . H21 H 0.4499 0.2387 -0.0719 0.082 Uiso 1 1 calc R . . C61 C 0.5901(2) 0.1931(4) 0.00935(18) 0.070(2) Uani 1 1 d . . . H22 H 0.5702 0.2335 0.0066 0.084 Uiso 1 1 calc R . . H23 H 0.6138 0.2004 0.0306 0.084 Uiso 1 1 calc R . . H24 H 0.5776 0.1438 0.0097 0.084 Uiso 1 1 calc R . . C101 C 0.65820(19) 0.8029(3) 0.00442(16) 0.0387(15) Uani 1 1 d . . . C102 C 0.66137(17) 0.8035(3) -0.02663(15) 0.0316(14) Uani 1 1 d . . . C103 C 0.62639(19) 0.8101(3) -0.05584(15) 0.0353(15) Uani 1 1 d . . . C104 C 0.58857(18) 0.8108(3) -0.05462(15) 0.0352(15) Uani 1 1 d . . . C105 C 0.58520(19) 0.8080(3) -0.02361(17) 0.0376(15) Uani 1 1 d . . . C106 C 0.6203(2) 0.8050(3) 0.00651(16) 0.0423(16) Uani 1 1 d . . . C111 C 0.6966(2) 0.8059(3) 0.03703(16) 0.0533(19) Uani 1 1 d . . . H25 H 0.7192 0.8257 0.0319 0.064 Uiso 1 1 calc R . . H26 H 0.6921 0.8417 0.0528 0.064 Uiso 1 1 calc R . . C112 C 0.69087(19) 0.6636(3) 0.04369(15) 0.0419(16) Uani 1 1 d . . . H27 H 0.6672 0.6557 0.0237 0.050 Uiso 1 1 calc R . . C113 C 0.74166(19) 0.6446(3) 0.08954(16) 0.0456(17) Uani 1 1 d . . . H28 H 0.7614 0.6202 0.1087 0.055 Uiso 1 1 calc R . . C114 C 0.74075(19) 0.7194(3) 0.08310(15) 0.0441(16) Uani 1 1 d . . . H29 H 0.7593 0.7564 0.0966 0.053 Uiso 1 1 calc R . . C121 C 0.70239(18) 0.7969(3) -0.02836(17) 0.0539(19) Uani 1 1 d . . . H30 H 0.7189 0.7595 -0.0118 0.065 Uiso 1 1 calc R . . H31 H 0.7161 0.8463 -0.0233 0.065 Uiso 1 1 calc R . . H32 H 0.6989 0.7808 -0.0511 0.065 Uiso 1 1 calc R . . C131 C 0.6306(2) 0.8239(3) -0.08890(15) 0.0473(17) Uani 1 1 d . . . H33 H 0.6061 0.8511 -0.1044 0.057 Uiso 1 1 calc R . . H34 H 0.6543 0.8573 -0.0846 0.057 Uiso 1 1 calc R . . C132 C 0.62812(19) 0.6824(3) -0.09989(16) 0.0439(16) Uani 1 1 d . . . H35 H 0.6181 0.6675 -0.0835 0.053 Uiso 1 1 calc R . . C133 C 0.65088(18) 0.6789(3) -0.13912(15) 0.0416(16) Uani 1 1 d . . . H36 H 0.6602 0.6605 -0.1554 0.050 Uiso 1 1 calc R . . C134 C 0.64943(19) 0.7526(3) -0.13088(15) 0.0421(16) Uani 1 1 d . . . H37 H 0.6566 0.7952 -0.1408 0.051 Uiso 1 1 calc R . . C141 C 0.54997(19) 0.8137(4) -0.08699(16) 0.0573(19) Uani 1 1 d . . . H38 H 0.5403 0.8662 -0.0915 0.069 Uiso 1 1 calc R . . H39 H 0.5290 0.7821 -0.0844 0.069 Uiso 1 1 calc R . . H40 H 0.5559 0.7948 -0.1059 0.069 Uiso 1 1 calc R . . C151 C 0.5439(2) 0.8124(3) -0.02204(18) 0.0572(19) Uani 1 1 d . . . H41 H 0.5474 0.8277 0.0010 0.069 Uiso 1 1 calc R . . H42 H 0.5276 0.8520 -0.0379 0.069 Uiso 1 1 calc R . . C152 C 0.5342(2) 0.6710(4) -0.0279(2) 0.067(2) Uani 1 1 d . . . H43 H 0.5622 0.6584 -0.0201 0.081 Uiso 1 1 calc R . . C153 C 0.4719(3) 0.6605(4) -0.0477(3) 0.103(3) Uani 1 1 d . . . H44 H 0.4454 0.6394 -0.0567 0.124 Uiso 1 1 calc R . . C154 C 0.4802(2) 0.7350(4) -0.0443(2) 0.093(3) Uani 1 1 d . . . H45 H 0.4612 0.7755 -0.0502 0.111 Uiso 1 1 calc R . . C161 C 0.6168(2) 0.8057(4) 0.04052(16) 0.065(2) Uani 1 1 d . . . H46 H 0.6441 0.8039 0.0587 0.078 Uiso 1 1 calc R . . H47 H 0.6011 0.7616 0.0422 0.078 Uiso 1 1 calc R . . H48 H 0.6030 0.8522 0.0426 0.078 Uiso 1 1 calc R . . C201 C 0.33661(19) 0.2275(3) -0.25319(16) 0.0408(16) Uani 1 1 d . . . C202 C 0.3748(2) 0.2232(3) -0.25447(16) 0.0375(15) Uani 1 1 d . . . C203 C 0.40871(18) 0.2192(3) -0.22415(17) 0.0358(15) Uani 1 1 d . . . C204 C 0.40524(18) 0.2236(3) -0.19306(17) 0.0410(16) Uani 1 1 d . . . C205 C 0.3662(2) 0.2301(3) -0.19273(16) 0.0394(16) Uani 1 1 d . . . C206 C 0.33157(19) 0.2325(3) -0.22284(17) 0.0397(16) Uani 1 1 d . . . C211 C 0.2987(2) 0.2178(3) -0.28617(17) 0.0528(19) Uani 1 1 d . . . H49 H 0.3056 0.1852 -0.3018 0.063 Uiso 1 1 calc R . . H50 H 0.2773 0.1918 -0.2812 0.063 Uiso 1 1 calc R . . C212 C 0.29453(19) 0.3604(3) -0.29217(17) 0.0458(17) Uani 1 1 d . . . H51 H 0.3163 0.3718 -0.2713 0.055 Uiso 1 1 calc R . . C213 C 0.2444(2) 0.3726(4) -0.33978(17) 0.0515(18) Uani 1 1 d . . . H52 H 0.2241 0.3946 -0.3593 0.062 Uiso 1 1 calc R . . C214 C 0.2500(2) 0.2975(3) -0.33318(17) 0.0471(17) Uani 1 1 d . . . H53 H 0.2343 0.2576 -0.3470 0.056 Uiso 1 1 calc R . . C221 C 0.3783(2) 0.2264(4) -0.28786(17) 0.061(2) Uani 1 1 d . . . H54 H 0.4033 0.2532 -0.2853 0.073 Uiso 1 1 calc R . . H55 H 0.3548 0.2534 -0.3042 0.073 Uiso 1 1 calc R . . H56 H 0.3791 0.1748 -0.2960 0.073 Uiso 1 1 calc R . . C231 C 0.44963(19) 0.2021(3) -0.22457(18) 0.0534(19) Uani 1 1 d . . . H57 H 0.4630 0.1619 -0.2078 0.064 Uiso 1 1 calc R . . H58 H 0.4457 0.1824 -0.2471 0.064 Uiso 1 1 calc R . . C232 C 0.4657(2) 0.3419(3) -0.22248(15) 0.0435(16) Uani 1 1 d . . . H59 H 0.4383 0.3591 -0.2323 0.052 Uiso 1 1 calc R . . C233 C 0.5313(2) 0.3402(4) -0.20057(16) 0.0509(18) Uani 1 1 d . . . H60 H 0.5589 0.3563 -0.1920 0.061 Uiso 1 1 calc R . . C234 C 0.5181(2) 0.2677(4) -0.20311(16) 0.0474(17) Uani 1 1 d . . . H61 H 0.5347 0.2237 -0.1965 0.057 Uiso 1 1 calc R . . C241 C 0.44218(19) 0.2212(4) -0.16036(16) 0.058(2) Uani 1 1 d . . . H62 H 0.4482 0.1685 -0.1528 0.070 Uiso 1 1 calc R . . H63 H 0.4370 0.2505 -0.1432 0.070 Uiso 1 1 calc R . . H64 H 0.4654 0.2430 -0.1637 0.070 Uiso 1 1 calc R . . C251 C 0.3614(2) 0.2257(3) -0.15931(16) 0.0474(17) Uani 1 1 d . . . H65 H 0.3369 0.1952 -0.1626 0.057 Uiso 1 1 calc R . . H66 H 0.3852 0.1987 -0.1427 0.057 Uiso 1 1 calc R . . C252 C 0.3679(2) 0.3690(3) -0.15173(17) 0.0504(18) Uani 1 1 d . . . H67 H 0.3785 0.3792 -0.1683 0.060 Uiso 1 1 calc R . . C253 C 0.3469(2) 0.3840(4) -0.11239(17) 0.061(2) Uani 1 1 d . . . H68 H 0.3396 0.4068 -0.0957 0.073 Uiso 1 1 calc R . . C254 C 0.3442(2) 0.3088(4) -0.12002(17) 0.0557(19) Uani 1 1 d . . . H69 H 0.3348 0.2699 -0.1098 0.067 Uiso 1 1 calc R . . C261 C 0.2905(2) 0.2414(4) -0.22212(18) 0.062(2) Uani 1 1 d . . . H70 H 0.2924 0.2754 -0.2036 0.074 Uiso 1 1 calc R . . H71 H 0.2806 0.1917 -0.2186 0.074 Uiso 1 1 calc R . . H72 H 0.2717 0.2628 -0.2436 0.074 Uiso 1 1 calc R . . C301 C 0.35786(18) 0.8280(3) -0.24464(15) 0.0369(15) Uani 1 1 d . . . C302 C 0.3967(2) 0.8220(3) -0.24394(15) 0.0391(16) Uani 1 1 d . . . C303 C 0.42991(18) 0.8215(3) -0.21271(18) 0.0399(16) Uani 1 1 d . . . C304 C 0.4240(2) 0.8279(3) -0.18289(16) 0.0427(17) Uani 1 1 d . . . C305 C 0.3849(2) 0.8340(3) -0.18401(16) 0.0403(16) Uani 1 1 d . . . C306 C 0.35173(19) 0.8316(3) -0.21474(17) 0.0379(15) Uani 1 1 d . . . C311 C 0.3227(2) 0.8388(3) -0.27776(17) 0.062(2) Uani 1 1 d . . . H73 H 0.3019 0.8698 -0.2740 0.075 Uiso 1 1 calc R . . H74 H 0.3321 0.8678 -0.2929 0.075 Uiso 1 1 calc R . . C312 C 0.3109(2) 0.6951(3) -0.28444(16) 0.0458(17) Uani 1 1 d . . . H75 H 0.3310 0.6802 -0.2632 0.055 Uiso 1 1 calc R . . C313 C 0.26274(19) 0.6921(4) -0.33361(16) 0.0457(17) Uani 1 1 d . . . H76 H 0.2422 0.6734 -0.3538 0.055 Uiso 1 1 calc R . . C314 C 0.27237(19) 0.7661(3) -0.32649(15) 0.0426(16) Uani 1 1 d . . . H77 H 0.2601 0.8085 -0.3404 0.051 Uiso 1 1 calc R . . C321 C 0.4021(2) 0.8161(4) -0.27701(18) 0.072(2) Uani 1 1 d . . . H78 H 0.3762 0.8016 -0.2951 0.086 Uiso 1 1 calc R . . H79 H 0.4227 0.7777 -0.2749 0.086 Uiso 1 1 calc R . . H80 H 0.4108 0.8653 -0.2824 0.086 Uiso 1 1 calc R . . C331 C 0.4728(2) 0.8209(4) -0.2117(2) 0.068(2) Uani 1 1 d . . . H81 H 0.4719 0.8389 -0.2337 0.081 Uiso 1 1 calc R . . H82 H 0.4898 0.8569 -0.1942 0.081 Uiso 1 1 calc R . . C332 C 0.4759(2) 0.6779(4) -0.21667(18) 0.056(2) Uani 1 1 d . . . H83 H 0.4480 0.6703 -0.2308 0.067 Uiso 1 1 calc R . . C333 C 0.5390(2) 0.6583(4) -0.18741(17) 0.0553(19) Uani 1 1 d . . . H84 H 0.5644 0.6332 -0.1767 0.066 Uiso 1 1 calc R . . C334 C 0.53274(19) 0.7332(4) -0.18600(17) 0.0541(19) Uani 1 1 d . . . H85 H 0.5525 0.7704 -0.1744 0.065 Uiso 1 1 calc R . . C341 C 0.4598(2) 0.8281(4) -0.14929(18) 0.077(2) Uani 1 1 d . . . H86 H 0.4522 0.8036 -0.1323 0.093 Uiso 1 1 calc R . . H87 H 0.4682 0.8805 -0.1424 0.093 Uiso 1 1 calc R . . H88 H 0.4824 0.8002 -0.1513 0.093 Uiso 1 1 calc R . . C351 C 0.3789(3) 0.8482(3) -0.15226(18) 0.069(2) Uani 1 1 d . . . H89 H 0.4023 0.8780 -0.1367 0.083 Uiso 1 1 calc R . . H90 H 0.3541 0.8793 -0.1577 0.083 Uiso 1 1 calc R . . C352 C 0.3763(2) 0.7074(3) -0.14479(17) 0.0542(19) Uani 1 1 d . . . H91 H 0.3801 0.6943 -0.1647 0.065 Uiso 1 1 calc R . . C353 C 0.3657(2) 0.7008(4) -0.09983(18) 0.064(2) Uani 1 1 d . . . H92 H 0.3611 0.6810 -0.0812 0.077 Uiso 1 1 calc R . . C354 C 0.3675(2) 0.7753(4) -0.10633(17) 0.061(2) Uani 1 1 d . . . H93 H 0.3641 0.8170 -0.0937 0.074 Uiso 1 1 calc R . . C361 C 0.30872(19) 0.8313(4) -0.2161(2) 0.068(2) Uani 1 1 d . . . H94 H 0.2992 0.8836 -0.2169 0.081 Uiso 1 1 calc R . . H95 H 0.3085 0.8059 -0.1960 0.081 Uiso 1 1 calc R . . H96 H 0.2907 0.8041 -0.2364 0.081 Uiso 1 1 calc R . . C401 C 0.5107(2) 0.5206(4) -0.12293(16) 0.0547(18) Uani 1 1 d . . . C402 C 0.4934(2) 0.5895(5) -0.1292(2) 0.072(2) Uani 1 1 d . . . H97 H 0.5077 0.6331 -0.1175 0.087 Uiso 1 1 calc R . . C403 C 0.4520(3) 0.5955(4) -0.15472(19) 0.070(2) Uani 1 1 d . . . H98 H 0.4387 0.6433 -0.1602 0.084 Uiso 1 1 calc R . . C404 C 0.4329(2) 0.5325(4) -0.17028(17) 0.0546(19) Uani 1 1 d . . . C405 C 0.4494(2) 0.4624(4) -0.16523(18) 0.0543(18) Uani 1 1 d . . . H99 H 0.4350 0.4198 -0.1778 0.065 Uiso 1 1 calc R . . C406 C 0.4919(2) 0.4557(4) -0.13854(19) 0.064(2) Uani 1 1 d . . . H100 H 0.5052 0.4079 -0.1328 0.077 Uiso 1 1 calc R . . C407 C 0.5561(2) 0.5117(5) -0.0956(2) 0.069(2) Uani 1 1 d . . . C408 C 0.3888(3) 0.5404(6) -0.1981(2) 0.076(2) Uani 1 1 d . . . C501 C 0.8543(2) 0.4707(3) 0.25643(17) 0.0526(19) Uani 1 1 d . . . C502 C 0.8159(2) 0.4646(3) 0.25564(18) 0.0535(18) Uani 1 1 d . . . H101 H 0.7935 0.4631 0.2343 0.064 Uiso 1 1 calc R . . C503 C 0.8084(2) 0.4604(3) 0.28508(15) 0.0502(18) Uani 1 1 d . . . H102 H 0.7814 0.4547 0.2837 0.060 Uiso 1 1 calc R . . C504 C 0.84109(19) 0.4648(3) 0.31646(16) 0.0400(15) Uani 1 1 d . . . C505 C 0.8793(2) 0.4730(3) 0.31640(17) 0.0463(16) Uani 1 1 d . . . H103 H 0.9014 0.4775 0.3378 0.056 Uiso 1 1 calc R . . C506 C 0.8883(2) 0.4751(3) 0.28856(15) 0.0437(16) Uani 1 1 d . . . H104 H 0.9154 0.4793 0.2903 0.052 Uiso 1 1 calc R . . C507 C 0.8615(3) 0.4738(3) 0.22497(19) 0.058(2) Uani 1 1 d . . . C508 C 0.8334(2) 0.4636(3) 0.34864(17) 0.0464(16) Uani 1 1 d . . . C601 C 0.82552(16) 0.4941(3) 0.04761(14) 0.0294(13) Uani 1 1 d . . . C602 C 0.82119(17) 0.5051(3) 0.01473(15) 0.0341(14) Uani 1 1 d . . . H105 H 0.7948 0.5100 -0.0027 0.041 Uiso 1 1 calc R . . C603 C 0.85518(17) 0.5089(3) 0.00699(14) 0.0363(14) Uani 1 1 d . . . H106 H 0.8520 0.5176 -0.0156 0.044 Uiso 1 1 calc R . . C604 C 0.89410(17) 0.4999(3) 0.03238(15) 0.0325(13) Uani 1 1 d . . . C605 C 0.89763(17) 0.4897(3) 0.06499(15) 0.0365(14) Uani 1 1 d . . . H107 H 0.9239 0.4847 0.0826 0.044 Uiso 1 1 calc R . . C606 C 0.86374(16) 0.4864(3) 0.07275(14) 0.0292(13) Uani 1 1 d . . . H108 H 0.8669 0.4788 0.0955 0.035 Uiso 1 1 calc R . . C607 C 0.78812(19) 0.4892(3) 0.05562(16) 0.0351(14) Uani 1 1 d . . . C608 C 0.9316(2) 0.5037(3) 0.02361(18) 0.0406(15) 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 0.0437(3) 0.0408(3) 0.0444(3) -0.0003(2) 0.0205(3) -0.0012(2) Ag2 0.0663(4) 0.0449(3) 0.1368(6) -0.0115(3) 0.0457(4) -0.0033(3) Ag3 0.0743(4) 0.0320(3) 0.0518(4) -0.0020(2) 0.0297(3) 0.0002(2) Ag4 0.0471(3) 0.0395(3) 0.0512(4) -0.0025(2) 0.0179(3) -0.0010(2) Ag5 0.0578(3) 0.0454(3) 0.0665(4) -0.0030(3) 0.0330(3) -0.0050(3) Ag6 0.0959(5) 0.0430(3) 0.0560(4) 0.0017(2) 0.0383(4) -0.0023(3) O1 0.087(5) 0.102(5) 0.103(5) -0.004(4) 0.004(4) -0.007(4) O2 0.079(4) 0.122(5) 0.113(6) -0.036(4) 0.000(4) 0.047(4) O3 0.069(4) 0.077(4) 0.113(5) -0.010(3) 0.018(4) 0.019(3) O4 0.067(4) 0.093(4) 0.085(4) 0.009(3) 0.009(3) -0.005(3) O5 0.102(4) 0.087(4) 0.045(4) -0.003(3) 0.027(3) 0.008(3) O6 0.086(4) 0.098(4) 0.064(4) -0.008(3) 0.043(3) -0.003(3) O7 0.040(3) 0.112(4) 0.066(4) 0.001(3) 0.022(3) -0.005(3) O8 0.049(3) 0.127(5) 0.038(3) -0.016(3) 0.008(3) -0.001(3) O9 0.040(3) 0.053(3) 0.042(3) -0.001(2) 0.017(2) 0.000(2) O10 0.042(2) 0.054(3) 0.038(3) 0.003(2) 0.020(2) 0.000(2) O11 0.049(3) 0.074(3) 0.042(3) 0.002(2) 0.028(2) 0.003(2) O12 0.035(3) 0.072(3) 0.051(3) 0.010(2) 0.021(2) 0.011(2) O13 0.043(3) 0.056(3) 0.045(3) -0.011(2) 0.024(2) -0.009(2) O14 0.063(3) 0.061(3) 0.049(3) -0.009(2) 0.016(3) -0.003(2) O15 0.107(4) 0.049(3) 0.050(3) 0.004(2) 0.030(3) -0.017(3) O16 0.112(4) 0.074(3) 0.039(3) 0.009(2) 0.025(3) 0.004(3) O17 0.087(4) 0.055(3) 0.060(4) -0.005(2) 0.004(3) 0.003(3) O18 0.060(3) 0.124(4) 0.047(3) -0.001(3) 0.016(3) 0.019(3) O19 0.088(4) 0.053(3) 0.074(4) -0.005(2) 0.003(3) -0.002(3) O20 0.083(4) 0.069(3) 0.061(4) -0.003(3) 0.012(3) -0.001(3) O21 0.066(3) 0.108(4) 0.089(4) 0.000(3) 0.031(3) 0.006(3) O22 0.096(4) 0.080(4) 0.084(4) 0.010(3) 0.029(4) 0.001(3) O23 0.073(4) 0.139(5) 0.085(4) -0.023(4) 0.040(3) -0.007(4) O24 0.078(4) 0.089(4) 0.132(6) 0.022(4) 0.030(4) 0.006(3) O25 0.081(4) 0.095(4) 0.103(5) -0.021(3) 0.021(4) -0.009(3) O26 0.080(4) 0.188(6) 0.077(4) 0.005(4) 0.047(4) 0.012(4) O27 0.115(5) 0.117(5) 0.090(5) 0.016(4) 0.015(4) 0.004(4) O28 0.169(7) 0.101(5) 0.123(6) -0.045(4) 0.099(5) -0.063(4) O29 0.252(9) 0.072(4) 0.063(4) 0.004(3) 0.020(5) -0.037(5) O30 0.178(8) 0.104(6) 0.224(9) -0.011(5) 0.072(7) 0.003(5) O31 0.065(4) 0.198(7) 0.164(7) -0.125(6) -0.014(4) 0.027(4) O32 0.127(7) 0.254(10) 0.166(8) 0.011(7) 0.077(6) 0.029(7) O33 0.147(7) 0.170(8) 0.238(10) 0.108(7) -0.068(7) -0.063(6) O34 0.177(10) 0.423(18) 0.302(14) 0.182(13) 0.080(10) -0.095(11) O35 0.148(10) 0.56(3) 0.340(19) 0.050(16) 0.012(11) 0.049(13) N11 0.048(4) 0.041(3) 0.034(4) 0.010(2) 0.003(3) 0.004(3) N12 0.047(4) 0.044(3) 0.038(4) 0.006(3) 0.015(3) -0.006(3) N31 0.051(4) 0.032(3) 0.042(4) -0.001(2) 0.017(3) 0.001(3) N32 0.061(4) 0.045(3) 0.058(4) -0.003(3) 0.036(3) -0.004(3) N51 0.045(4) 0.040(3) 0.072(4) -0.006(3) 0.029(3) -0.009(3) N52 0.058(4) 0.054(4) 0.099(6) -0.004(3) 0.029(4) 0.004(3) N111 0.034(3) 0.036(3) 0.029(3) -0.007(2) 0.004(3) -0.003(2) N112 0.035(3) 0.055(3) 0.029(3) 0.003(3) 0.011(3) 0.002(3) N131 0.046(3) 0.032(3) 0.022(3) -0.001(2) 0.011(3) 0.001(2) N132 0.041(3) 0.045(3) 0.038(4) -0.006(2) 0.020(3) -0.001(3) N151 0.033(3) 0.046(3) 0.071(4) -0.010(3) 0.028(3) -0.001(3) N152 0.047(4) 0.051(4) 0.113(6) -0.013(3) 0.034(4) -0.003(3) N211 0.037(3) 0.040(3) 0.047(4) -0.007(2) 0.012(3) -0.002(2) N212 0.052(4) 0.039(3) 0.040(4) 0.008(3) 0.014(3) 0.008(3) N231 0.040(3) 0.047(3) 0.033(3) 0.003(2) 0.016(3) 0.002(3) N232 0.050(4) 0.050(3) 0.038(3) -0.003(3) 0.022(3) -0.003(3) N251 0.043(3) 0.039(3) 0.035(3) 0.007(2) 0.021(3) 0.001(2) N252 0.055(4) 0.044(3) 0.046(4) 0.007(3) 0.033(3) 0.002(3) N311 0.043(3) 0.035(3) 0.040(4) -0.003(2) 0.008(3) -0.003(2) N312 0.035(3) 0.052(3) 0.025(3) -0.006(3) 0.001(3) -0.009(3) N331 0.032(3) 0.042(3) 0.070(4) 0.001(3) 0.022(3) -0.002(3) N332 0.044(4) 0.053(3) 0.056(4) 0.005(3) 0.014(3) -0.002(3) N351 0.092(5) 0.042(3) 0.038(4) 0.000(2) 0.034(3) -0.004(3) N352 0.094(5) 0.049(3) 0.051(4) -0.003(3) 0.041(4) -0.007(3) C1 0.040(4) 0.027(3) 0.042(5) 0.003(3) -0.005(4) 0.005(3) C2 0.039(4) 0.025(3) 0.050(5) 0.003(3) 0.007(4) -0.003(3) C3 0.041(4) 0.025(3) 0.043(4) 0.005(3) 0.011(4) -0.003(3) C4 0.032(4) 0.031(3) 0.046(5) 0.000(3) 0.005(4) -0.003(3) C5 0.032(4) 0.026(3) 0.053(5) 0.006(3) 0.010(4) -0.007(3) C6 0.073(6) 0.027(3) 0.041(5) 0.005(3) 0.022(4) 0.002(3) C11 0.081(6) 0.030(3) 0.057(5) 0.001(3) 0.004(4) -0.004(4) C12 0.056(5) 0.034(3) 0.041(5) 0.014(3) 0.004(4) 0.007(3) C13 0.076(6) 0.075(5) 0.038(5) 0.003(4) 0.005(4) -0.001(5) C14 0.080(6) 0.050(4) 0.056(6) 0.008(4) 0.009(5) 0.007(4) C21 0.041(4) 0.037(4) 0.091(6) -0.005(4) 0.004(4) -0.002(3) C31 0.062(5) 0.035(4) 0.063(5) 0.003(3) 0.028(4) -0.002(3) C32 0.069(5) 0.038(4) 0.071(6) 0.000(3) 0.047(4) -0.006(4) C33 0.081(6) 0.048(4) 0.063(5) 0.009(3) 0.051(5) 0.003(4) C34 0.068(5) 0.045(4) 0.049(5) 0.000(3) 0.033(4) 0.007(4) C41 0.056(5) 0.056(4) 0.051(5) 0.004(3) -0.002(4) -0.011(4) C51 0.042(4) 0.039(4) 0.087(6) 0.004(3) 0.022(4) 0.002(3) C52 0.039(4) 0.046(4) 0.101(7) 0.002(4) 0.026(4) 0.001(4) C53 0.050(5) 0.065(5) 0.131(8) -0.017(5) 0.031(5) 0.005(4) C54 0.036(5) 0.059(5) 0.113(7) -0.011(4) 0.035(5) -0.013(4) C61 0.105(7) 0.051(4) 0.061(6) 0.005(4) 0.042(5) 0.002(4) C101 0.043(4) 0.027(3) 0.035(4) -0.003(3) 0.004(4) -0.001(3) C102 0.032(4) 0.026(3) 0.035(4) -0.005(3) 0.011(3) -0.003(3) C103 0.047(4) 0.031(3) 0.026(4) -0.004(2) 0.012(3) 0.002(3) C104 0.031(4) 0.030(3) 0.031(4) -0.006(3) -0.003(3) 0.008(3) C105 0.041(4) 0.025(3) 0.047(5) -0.003(3) 0.018(4) 0.002(3) C106 0.060(5) 0.032(3) 0.032(4) -0.003(3) 0.015(4) 0.007(3) C111 0.059(5) 0.035(4) 0.048(5) 0.001(3) 0.002(4) -0.011(3) C112 0.040(4) 0.044(4) 0.032(4) 0.001(3) 0.004(3) -0.001(3) C113 0.037(4) 0.058(4) 0.027(4) -0.001(3) -0.002(3) 0.006(3) C114 0.042(4) 0.053(4) 0.025(4) -0.005(3) 0.000(3) -0.006(3) C121 0.039(4) 0.049(4) 0.069(5) -0.001(3) 0.017(4) 0.005(3) C131 0.069(5) 0.024(3) 0.049(5) -0.003(3) 0.023(4) 0.008(3) C132 0.058(5) 0.038(4) 0.042(4) 0.008(3) 0.028(4) 0.002(3) C133 0.041(4) 0.050(4) 0.037(4) -0.011(3) 0.019(3) -0.002(3) C134 0.051(4) 0.038(4) 0.031(4) 0.000(3) 0.010(4) -0.006(3) C141 0.050(5) 0.055(4) 0.048(5) -0.007(3) 0.001(4) 0.000(3) C151 0.056(5) 0.045(4) 0.076(6) -0.014(4) 0.031(4) -0.007(4) C152 0.040(4) 0.049(4) 0.108(7) -0.015(4) 0.024(5) -0.001(4) C153 0.055(6) 0.054(5) 0.209(12) -0.008(6) 0.060(7) -0.011(4) C154 0.060(6) 0.056(5) 0.182(10) 0.000(5) 0.069(6) 0.003(4) C161 0.083(6) 0.066(5) 0.045(5) 0.001(4) 0.024(4) 0.011(4) C201 0.046(4) 0.024(3) 0.049(5) -0.002(3) 0.014(4) 0.000(3) C202 0.048(4) 0.027(3) 0.040(4) -0.004(3) 0.021(4) 0.000(3) C203 0.037(4) 0.029(3) 0.044(5) 0.000(3) 0.020(4) 0.001(3) C204 0.029(4) 0.028(3) 0.053(5) 0.006(3) 0.002(4) 0.004(3) C205 0.048(4) 0.029(3) 0.040(4) 0.001(3) 0.017(4) -0.002(3) C206 0.040(4) 0.029(3) 0.053(5) -0.005(3) 0.021(4) -0.005(3) C211 0.051(5) 0.040(4) 0.061(5) -0.007(3) 0.016(4) -0.004(3) C212 0.040(4) 0.044(4) 0.047(5) -0.011(3) 0.011(4) -0.012(3) C213 0.057(5) 0.057(4) 0.042(5) 0.005(3) 0.020(4) 0.004(4) C214 0.044(4) 0.048(4) 0.047(5) -0.010(3) 0.014(4) -0.007(3) C221 0.064(5) 0.057(4) 0.065(6) -0.010(4) 0.030(4) 0.001(4) C231 0.045(4) 0.039(4) 0.079(6) -0.002(3) 0.028(4) 0.003(3) C232 0.038(4) 0.044(4) 0.046(5) 0.002(3) 0.014(4) -0.001(3) C233 0.038(4) 0.071(5) 0.047(5) 0.003(3) 0.019(4) 0.009(4) C234 0.036(4) 0.060(5) 0.049(5) 0.006(3) 0.021(4) 0.009(3) C241 0.045(5) 0.069(5) 0.054(5) 0.017(4) 0.013(4) 0.005(4) C251 0.060(5) 0.035(3) 0.051(5) 0.007(3) 0.025(4) 0.000(3) C252 0.079(5) 0.036(4) 0.055(5) 0.004(3) 0.046(4) 0.003(3) C253 0.076(6) 0.070(5) 0.049(5) 0.000(4) 0.038(4) -0.005(4) C254 0.075(5) 0.058(5) 0.047(5) 0.004(3) 0.038(4) -0.011(4) C261 0.052(5) 0.058(4) 0.076(6) -0.002(4) 0.026(4) -0.001(4) C301 0.033(4) 0.026(3) 0.035(4) -0.002(3) -0.003(3) -0.004(3) C302 0.057(5) 0.030(3) 0.029(4) 0.001(3) 0.017(4) -0.001(3) C303 0.031(4) 0.031(3) 0.059(5) -0.001(3) 0.019(4) -0.004(3) C304 0.050(5) 0.030(3) 0.033(4) -0.002(3) 0.000(4) -0.005(3) C305 0.060(5) 0.030(3) 0.035(4) -0.003(3) 0.023(4) -0.003(3) C306 0.045(4) 0.025(3) 0.047(5) -0.006(3) 0.021(4) -0.005(3) C311 0.061(5) 0.041(4) 0.056(5) -0.002(3) -0.007(4) -0.013(3) C312 0.048(4) 0.039(4) 0.038(4) -0.002(3) 0.005(4) -0.001(3) C313 0.036(4) 0.061(4) 0.033(4) -0.002(3) 0.007(3) -0.007(3) C314 0.042(4) 0.048(4) 0.026(4) 0.005(3) 0.001(3) 0.004(3) C321 0.104(7) 0.068(5) 0.058(6) 0.007(4) 0.047(5) 0.010(5) C331 0.057(5) 0.047(4) 0.106(7) 0.012(4) 0.042(5) -0.003(4) C332 0.036(4) 0.041(4) 0.076(6) 0.007(4) 0.007(4) -0.008(4) C333 0.037(4) 0.049(4) 0.068(6) -0.003(3) 0.009(4) 0.001(3) C334 0.026(4) 0.063(5) 0.066(5) -0.010(4) 0.011(4) -0.011(3) C341 0.080(6) 0.057(4) 0.060(6) -0.007(4) -0.009(5) -0.004(4) C351 0.124(7) 0.035(4) 0.063(5) -0.004(3) 0.054(5) -0.008(4) C352 0.087(6) 0.035(4) 0.054(5) -0.002(3) 0.044(4) 0.000(4) C353 0.095(6) 0.061(5) 0.050(5) 0.015(4) 0.044(5) 0.008(4) C354 0.094(6) 0.053(4) 0.047(5) -0.003(3) 0.039(5) 0.002(4) C361 0.043(4) 0.057(4) 0.110(7) -0.020(4) 0.038(5) -0.003(4) C401 0.048(4) 0.080(5) 0.034(4) 0.012(4) 0.014(4) 0.005(4) C402 0.049(5) 0.075(5) 0.089(7) -0.006(4) 0.024(5) -0.008(4) C403 0.086(7) 0.060(5) 0.056(5) 0.001(4) 0.020(5) 0.021(5) C404 0.040(4) 0.086(6) 0.044(5) -0.003(4) 0.023(4) -0.018(4) C405 0.041(4) 0.060(4) 0.065(5) -0.003(4) 0.025(4) 0.006(4) C406 0.072(6) 0.058(4) 0.068(6) -0.011(4) 0.033(5) -0.007(4) C407 0.070(6) 0.077(6) 0.076(6) -0.017(5) 0.045(5) -0.015(5) C408 0.077(6) 0.110(7) 0.054(6) -0.006(5) 0.040(5) -0.014(6) C501 0.091(6) 0.024(3) 0.049(5) -0.005(3) 0.035(5) 0.001(3) C502 0.042(4) 0.057(4) 0.051(5) -0.010(3) 0.007(4) 0.000(3) C503 0.064(5) 0.044(4) 0.022(4) -0.006(3) -0.005(4) 0.001(3) C504 0.043(4) 0.033(3) 0.047(4) -0.004(3) 0.022(4) 0.000(3) C505 0.054(4) 0.037(3) 0.052(5) -0.001(3) 0.026(4) 0.001(3) C506 0.063(4) 0.038(3) 0.030(4) -0.004(3) 0.018(4) -0.001(3) C507 0.076(6) 0.038(4) 0.043(5) -0.005(3) 0.007(5) 0.000(4) C508 0.054(5) 0.047(4) 0.045(5) 0.002(3) 0.026(4) 0.008(3) C601 0.035(3) 0.021(3) 0.033(4) 0.004(2) 0.016(3) 0.006(3) C602 0.041(4) 0.030(3) 0.036(4) -0.007(3) 0.020(3) 0.000(3) C603 0.040(4) 0.036(3) 0.032(4) 0.003(3) 0.013(3) 0.007(3) C604 0.042(4) 0.025(3) 0.040(4) -0.002(3) 0.027(3) 0.003(3) C605 0.040(4) 0.031(3) 0.040(4) -0.002(3) 0.017(3) 0.006(3) C606 0.034(3) 0.028(3) 0.028(3) 0.002(2) 0.015(3) 0.001(3) C607 0.046(4) 0.021(3) 0.037(4) 0.000(3) 0.014(4) 0.005(3) C608 0.045(4) 0.036(3) 0.045(4) 0.004(3) 0.023(4) 0.007(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N12 2.147(5) . ? Ag1 N112 2.152(5) . ? Ag1 O9 2.504(4) . ? Ag2 N152 2.077(5) . ? Ag2 N52 2.089(6) . ? Ag3 N132 2.099(5) . ? Ag3 N32 2.112(5) . ? Ag4 N212 2.104(5) . ? Ag4 N312 2.106(5) . ? Ag5 N332 2.104(5) . ? Ag5 N232 2.111(5) . ? Ag5 Ag5 3.3270(11) 2_654 ? Ag6 N252 2.101(5) . ? Ag6 N352 2.105(5) . ? O1 C407 1.246(9) . ? O2 C407 1.202(9) . ? O3 C408 1.279(9) . ? O4 C408 1.314(9) . ? O5 C507 1.285(8) . ? O6 C507 1.270(8) . ? O7 C508 1.223(7) . ? O8 C508 1.267(7) . ? O9 C607 1.267(7) . ? O10 C607 1.261(6) . ? O11 C608 1.246(7) . ? O12 C608 1.239(7) . ? O13 H109 0.8187 . ? O13 H110 0.8229 . ? O14 H111 0.8157 . ? O14 H112 0.8392 . ? O15 H113 0.8218 . ? O15 H114 0.8671 . ? O16 H115 0.8210 . ? O16 H116 0.7912 . ? O17 H117 0.8124 . ? O17 H118 0.7964 . ? O18 H119 0.8137 . ? O18 H120 0.7915 . ? O19 H121 0.8232 . ? O19 H122 0.8081 . ? O21 H123 0.8524 . ? O21 H124 0.8373 . ? O24 H125 0.8688 . ? O24 H126 0.8964 . ? O26 H127 0.8444 . ? O26 H128 0.8402 . ? O27 H129 0.7804 . ? O27 H130 0.8240 . ? O28 H131 0.9071 . ? O28 H132 0.8787 . ? O29 H133 0.8420 . ? O29 H134 0.9148 . ? O34 H135 0.8839 . ? O34 H136 0.8363 . ? N11 C12 1.327(7) . ? N11 C14 1.350(8) . ? N11 C11 1.479(7) . ? N12 C12 1.306(7) . ? N12 C13 1.370(8) . ? N31 C32 1.330(7) . ? N31 C34 1.349(7) . ? N31 C31 1.464(7) . ? N32 C32 1.329(7) . ? N32 C33 1.343(7) . ? N51 C52 1.338(8) . ? N51 C54 1.348(8) . ? N51 C51 1.462(7) . ? N52 C52 1.303(8) . ? N52 C53 1.366(9) . ? N111 C112 1.345(7) . ? N111 C114 1.354(7) . ? N111 C111 1.471(7) . ? N112 C112 1.314(7) . ? N112 C113 1.362(7) . ? N131 C132 1.337(7) . ? N131 C134 1.358(7) . ? N131 C131 1.481(7) . ? N132 C132 1.321(7) . ? N132 C133 1.369(7) . ? N151 C152 1.294(8) . ? N151 C154 1.371(9) . ? N151 C151 1.462(7) . ? N152 C152 1.279(8) . ? N152 C153 1.335(9) . ? N211 C212 1.338(7) . ? N211 C214 1.370(8) . ? N211 C211 1.460(7) . ? N212 C212 1.301(7) . ? N212 C213 1.380(8) . ? N231 C232 1.333(7) . ? N231 C234 1.357(7) . ? N231 C231 1.489(7) . ? N232 C232 1.312(7) . ? N232 C233 1.371(8) . ? N251 C252 1.334(7) . ? N251 C254 1.356(7) . ? N251 C251 1.479(7) . ? N252 C252 1.321(7) . ? N252 C253 1.348(7) . ? N311 C312 1.345(7) . ? N311 C314 1.364(7) . ? N311 C311 1.492(7) . ? N312 C312 1.300(7) . ? N312 C313 1.369(7) . ? N331 C332 1.331(7) . ? N331 C334 1.366(7) . ? N331 C331 1.485(8) . ? N332 C332 1.302(7) . ? N332 C333 1.368(8) . ? N351 C352 1.326(7) . ? N351 C354 1.355(7) . ? N351 C351 1.490(7) . ? N352 C352 1.315(8) . ? N352 C353 1.366(8) . ? C1 C2 1.388(8) . ? C1 C6 1.393(9) . ? C1 C11 1.514(8) . ? C2 C3 1.388(8) . ? C2 C21 1.516(8) . ? C3 C4 1.385(8) . ? C3 C31 1.501(8) . ? C4 C5 1.387(8) . ? C4 C41 1.510(8) . ? C5 C6 1.401(8) . ? C5 C51 1.504(8) . ? C6 C61 1.535(8) . ? C11 H1 0.9900 . ? C11 H2 0.9900 . ? C12 H3 0.9500 . ? C13 C14 1.344(9) . ? C13 H4 0.9500 . ? C14 H5 0.9500 . ? C21 H6 0.9800 . ? C21 H7 0.9800 . ? C21 H8 0.9800 . ? C31 H9 0.9900 . ? C31 H10 0.9900 . ? C32 H11 0.9500 . ? C33 C34 1.361(8) . ? C33 H12 0.9500 . ? C34 H13 0.9500 . ? C41 H14 0.9800 . ? C41 H15 0.9800 . ? C41 H16 0.9800 . ? C51 H17 0.9900 . ? C51 H18 0.9900 . ? C52 H19 0.9500 . ? C53 C54 1.328(9) . ? C53 H20 0.9500 . ? C54 H21 0.9500 . ? C61 H22 0.9800 . ? C61 H23 0.9800 . ? C61 H24 0.9800 . ? C101 C102 1.391(8) . ? C101 C106 1.398(8) . ? C101 C111 1.527(8) . ? C102 C103 1.384(8) . ? C102 C121 1.507(8) . ? C103 C104 1.379(8) . ? C103 C131 1.514(8) . ? C104 C105 1.393(8) . ? C104 C141 1.526(8) . ? C105 C106 1.405(8) . ? C105 C151 1.511(8) . ? C106 C161 1.523(8) . ? C111 H25 0.9900 . ? C111 H26 0.9900 . ? C112 H27 0.9500 . ? C113 C114 1.345(8) . ? C113 H28 0.9500 . ? C114 H29 0.9500 . ? C121 H30 0.9800 . ? C121 H31 0.9800 . ? C121 H32 0.9800 . ? C131 H33 0.9900 . ? C131 H34 0.9900 . ? C132 H35 0.9500 . ? C133 C134 1.355(8) . ? C133 H36 0.9500 . ? C134 H37 0.9500 . ? C141 H38 0.9800 . ? C141 H39 0.9800 . ? C141 H40 0.9800 . ? C151 H41 0.9900 . ? C151 H42 0.9900 . ? C152 H43 0.9500 . ? C153 C154 1.341(10) . ? C153 H44 0.9500 . ? C154 H45 0.9500 . ? C161 H46 0.9800 . ? C161 H47 0.9800 . ? C161 H48 0.9800 . ? C201 C202 1.395(8) . ? C201 C206 1.396(8) . ? C201 C211 1.537(8) . ? C202 C203 1.389(8) . ? C202 C221 1.497(8) . ? C203 C204 1.399(8) . ? C203 C231 1.506(8) . ? C204 C205 1.411(8) . ? C204 C241 1.503(8) . ? C205 C206 1.395(8) . ? C205 C251 1.523(8) . ? C206 C261 1.492(8) . ? C211 H49 0.9900 . ? C211 H50 0.9900 . ? C212 H51 0.9500 . ? C213 C214 1.353(8) . ? C213 H52 0.9500 . ? C214 H53 0.9500 . ? C221 H54 0.9800 . ? C221 H55 0.9800 . ? C221 H56 0.9800 . ? C231 H57 0.9900 . ? C231 H58 0.9900 . ? C232 H59 0.9500 . ? C233 C234 1.352(8) . ? C233 H60 0.9500 . ? C234 H61 0.9500 . ? C241 H62 0.9800 . ? C241 H63 0.9800 . ? C241 H64 0.9800 . ? C251 H65 0.9900 . ? C251 H66 0.9900 . ? C252 H67 0.9500 . ? C253 C254 1.361(8) . ? C253 H68 0.9500 . ? C254 H69 0.9500 . ? C261 H70 0.9800 . ? C261 H71 0.9800 . ? C261 H72 0.9800 . ? C301 C302 1.385(8) . ? C301 C306 1.395(8) . ? C301 C311 1.495(8) . ? C302 C303 1.399(8) . ? C302 C321 1.519(8) . ? C303 C304 1.392(8) . ? C303 C331 1.523(8) . ? C304 C305 1.389(8) . ? C304 C341 1.507(8) . ? C305 C306 1.384(8) . ? C305 C351 1.491(8) . ? C306 C361 1.520(8) . ? C311 H73 0.9900 . ? C311 H74 0.9900 . ? C312 H75 0.9500 . ? C313 C314 1.353(8) . ? C313 H76 0.9500 . ? C314 H77 0.9500 . ? C321 H78 0.9800 . ? C321 H79 0.9800 . ? C321 H80 0.9800 . ? C331 H81 0.9900 . ? C331 H82 0.9900 . ? C332 H83 0.9500 . ? C333 C334 1.345(8) . ? C333 H84 0.9500 . ? C334 H85 0.9500 . ? C341 H86 0.9800 . ? C341 H87 0.9800 . ? C341 H88 0.9800 . ? C351 H89 0.9900 . ? C351 H90 0.9900 . ? C352 H91 0.9500 . ? C353 C354 1.351(9) . ? C353 H92 0.9500 . ? C354 H93 0.9500 . ? C361 H94 0.9800 . ? C361 H95 0.9800 . ? C361 H96 0.9800 . ? C401 C402 1.341(9) . ? C401 C406 1.363(9) . ? C401 C407 1.592(10) . ? C402 C403 1.458(10) . ? C402 H97 0.9500 . ? C403 C404 1.337(9) . ? C403 H98 0.9500 . ? C404 C405 1.349(9) . ? C404 C408 1.567(10) . ? C405 C406 1.505(9) . ? C405 H99 0.9500 . ? C406 H100 0.9500 . ? C501 C502 1.368(9) . ? C501 C506 1.438(9) . ? C501 C507 1.482(9) . ? C502 C503 1.403(9) . ? C502 H101 0.9500 . ? C503 C504 1.396(8) . ? C503 H102 0.9500 . ? C504 C505 1.378(8) . ? C504 C508 1.521(8) . ? C505 C506 1.364(8) . ? C505 H103 0.9500 . ? C506 H104 0.9500 . ? C601 C606 1.374(7) . ? C601 C602 1.379(7) . ? C601 C607 1.516(8) . ? C602 C603 1.389(7) . ? C602 H105 0.9500 . ? C603 C604 1.398(8) . ? C603 H106 0.9500 . ? C604 C605 1.375(7) . ? C604 C608 1.536(8) . ? C605 C606 1.386(7) . ? C605 H107 0.9500 . ? C606 H108 0.9500 . ? 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 N12 Ag1 N112 173.09(18) . . ? N12 Ag1 O9 95.85(16) . . ? N112 Ag1 O9 90.13(15) . . ? N152 Ag2 N52 171.2(2) . . ? N132 Ag3 N32 168.1(2) . . ? N212 Ag4 N312 171.76(19) . . ? N332 Ag5 N232 171.1(2) . . ? N332 Ag5 Ag5 94.11(15) . 2_654 ? N232 Ag5 Ag5 89.57(13) . 2_654 ? N252 Ag6 N352 172.4(2) . . ? C607 O9 Ag1 102.4(4) . . ? H109 O13 H110 89.4 . . ? H111 O14 H112 99.5 . . ? H113 O15 H114 90.1 . . ? H115 O16 H116 108.6 . . ? H117 O17 H118 103.2 . . ? H119 O18 H120 121.7 . . ? H121 O19 H122 109.2 . . ? H123 O21 H124 96.8 . . ? H125 O24 H126 115.2 . . ? H127 O26 H128 102.8 . . ? H129 O27 H130 113.5 . . ? H131 O28 H132 91.3 . . ? H133 O29 H134 107.6 . . ? H135 O34 H136 96.9 . . ? C12 N11 C14 107.0(5) . . ? C12 N11 C11 130.1(6) . . ? C14 N11 C11 122.8(5) . . ? C12 N12 C13 103.8(5) . . ? C12 N12 Ag1 130.6(4) . . ? C13 N12 Ag1 123.2(5) . . ? C32 N31 C34 107.3(5) . . ? C32 N31 C31 126.8(6) . . ? C34 N31 C31 125.9(5) . . ? C32 N32 C33 106.4(5) . . ? C32 N32 Ag3 126.9(5) . . ? C33 N32 Ag3 125.5(4) . . ? C52 N51 C54 105.9(6) . . ? C52 N51 C51 128.6(6) . . ? C54 N51 C51 125.4(5) . . ? C52 N52 C53 106.0(6) . . ? C52 N52 Ag2 129.3(5) . . ? C53 N52 Ag2 124.7(5) . . ? C112 N111 C114 105.8(5) . . ? C112 N111 C111 129.2(5) . . ? C114 N111 C111 125.0(5) . . ? C112 N112 C113 104.4(5) . . ? C112 N112 Ag1 130.2(4) . . ? C113 N112 Ag1 124.1(4) . . ? C132 N131 C134 107.5(5) . . ? C132 N131 C131 128.2(5) . . ? C134 N131 C131 124.3(5) . . ? C132 N132 C133 106.5(5) . . ? C132 N132 Ag3 127.7(4) . . ? C133 N132 Ag3 124.9(4) . . ? C152 N151 C154 104.3(6) . . ? C152 N151 C151 131.7(6) . . ? C154 N151 C151 124.0(6) . . ? C152 N152 C153 103.6(6) . . ? C152 N152 Ag2 131.9(5) . . ? C153 N152 Ag2 123.5(5) . . ? C212 N211 C214 105.7(5) . . ? C212 N211 C211 129.0(6) . . ? C214 N211 C211 125.2(5) . . ? C212 N212 C213 105.5(5) . . ? C212 N212 Ag4 127.4(5) . . ? C213 N212 Ag4 127.0(4) . . ? C232 N231 C234 107.3(5) . . ? C232 N231 C231 126.9(5) . . ? C234 N231 C231 125.7(5) . . ? C232 N232 C233 107.0(5) . . ? C232 N232 Ag5 125.0(4) . . ? C233 N232 Ag5 127.9(5) . . ? C252 N251 C254 106.6(5) . . ? C252 N251 C251 129.7(5) . . ? C254 N251 C251 123.6(5) . . ? C252 N252 C253 106.2(5) . . ? C252 N252 Ag6 132.1(4) . . ? C253 N252 Ag6 121.7(4) . . ? C312 N311 C314 107.5(5) . . ? C312 N311 C311 129.5(5) . . ? C314 N311 C311 123.0(5) . . ? C312 N312 C313 106.5(5) . . ? C312 N312 Ag4 133.0(4) . . ? C313 N312 Ag4 120.4(4) . . ? C332 N331 C334 107.1(5) . . ? C332 N331 C331 128.5(6) . . ? C334 N331 C331 124.1(5) . . ? C332 N332 C333 106.3(5) . . ? C332 N332 Ag5 130.1(5) . . ? C333 N332 Ag5 123.3(4) . . ? C352 N351 C354 108.1(5) . . ? C352 N351 C351 126.1(6) . . ? C354 N351 C351 125.7(5) . . ? C352 N352 C353 104.8(6) . . ? C352 N352 Ag6 125.4(5) . . ? C353 N352 Ag6 129.5(5) . . ? C2 C1 C6 120.4(6) . . ? C2 C1 C11 121.4(6) . . ? C6 C1 C11 118.0(7) . . ? C1 C2 C3 119.6(6) . . ? C1 C2 C21 120.2(6) . . ? C3 C2 C21 120.2(6) . . ? C4 C3 C2 120.1(6) . . ? C4 C3 C31 121.1(6) . . ? C2 C3 C31 118.8(6) . . ? C3 C4 C5 120.9(6) . . ? C3 C4 C41 120.4(6) . . ? C5 C4 C41 118.7(6) . . ? C4 C5 C6 118.9(6) . . ? C4 C5 C51 120.9(6) . . ? C6 C5 C51 120.0(6) . . ? C1 C6 C5 120.0(6) . . ? C1 C6 C61 121.5(6) . . ? C5 C6 C61 118.5(7) . . ? N11 C11 C1 112.9(5) . . ? N11 C11 H1 109.0 . . ? C1 C11 H1 109.0 . . ? N11 C11 H2 109.0 . . ? C1 C11 H2 109.0 . . ? H1 C11 H2 107.8 . . ? N12 C12 N11 112.7(6) . . ? N12 C12 H3 123.6 . . ? N11 C12 H3 123.6 . . ? C14 C13 N12 110.5(7) . . ? C14 C13 H4 124.8 . . ? N12 C13 H4 124.8 . . ? C13 C14 N11 105.9(6) . . ? C13 C14 H5 127.1 . . ? N11 C14 H5 127.1 . . ? C2 C21 H6 109.5 . . ? C2 C21 H7 109.5 . . ? H6 C21 H7 109.5 . . ? C2 C21 H8 109.5 . . ? H6 C21 H8 109.5 . . ? H7 C21 H8 109.5 . . ? N31 C31 C3 113.8(5) . . ? N31 C31 H9 108.8 . . ? C3 C31 H9 108.8 . . ? N31 C31 H10 108.8 . . ? C3 C31 H10 108.8 . . ? H9 C31 H10 107.7 . . ? N32 C32 N31 110.6(6) . . ? N32 C32 H11 124.7 . . ? N31 C32 H11 124.7 . . ? N32 C33 C34 108.7(6) . . ? N32 C33 H12 125.6 . . ? C34 C33 H12 125.6 . . ? N31 C34 C33 106.9(6) . . ? N31 C34 H13 126.5 . . ? C33 C34 H13 126.5 . . ? C4 C41 H14 109.5 . . ? C4 C41 H15 109.5 . . ? H14 C41 H15 109.5 . . ? C4 C41 H16 109.5 . . ? H14 C41 H16 109.5 . . ? H15 C41 H16 109.5 . . ? N51 C51 C5 114.4(5) . . ? N51 C51 H17 108.7 . . ? C5 C51 H17 108.7 . . ? N51 C51 H18 108.7 . . ? C5 C51 H18 108.7 . . ? H17 C51 H18 107.6 . . ? N52 C52 N51 111.4(6) . . ? N52 C52 H19 124.3 . . ? N51 C52 H19 124.3 . . ? C54 C53 N52 108.4(7) . . ? C54 C53 H20 125.8 . . ? N52 C53 H20 125.8 . . ? C53 C54 N51 108.2(6) . . ? C53 C54 H21 125.9 . . ? N51 C54 H21 125.9 . . ? C6 C61 H22 109.5 . . ? C6 C61 H23 109.5 . . ? H22 C61 H23 109.5 . . ? C6 C61 H24 109.5 . . ? H22 C61 H24 109.5 . . ? H23 C61 H24 109.5 . . ? C102 C101 C106 121.2(6) . . ? C102 C101 C111 119.9(6) . . ? C106 C101 C111 118.7(6) . . ? C103 C102 C101 119.1(6) . . ? C103 C102 C121 120.6(6) . . ? C101 C102 C121 120.3(6) . . ? C104 C103 C102 120.9(5) . . ? C104 C103 C131 120.3(6) . . ? C102 C103 C131 118.5(6) . . ? C103 C104 C105 120.1(5) . . ? C103 C104 C141 120.8(6) . . ? C105 C104 C141 119.1(6) . . ? C104 C105 C106 120.1(6) . . ? C104 C105 C151 120.3(6) . . ? C106 C105 C151 119.5(6) . . ? C101 C106 C105 118.5(6) . . ? C101 C106 C161 121.2(6) . . ? C105 C106 C161 120.3(6) . . ? N111 C111 C101 113.4(5) . . ? N111 C111 H25 108.9 . . ? C101 C111 H25 108.9 . . ? N111 C111 H26 108.9 . . ? C101 C111 H26 108.9 . . ? H25 C111 H26 107.7 . . ? N112 C112 N111 112.6(6) . . ? N112 C112 H27 123.7 . . ? N111 C112 H27 123.7 . . ? C114 C113 N112 110.2(6) . . ? C114 C113 H28 124.9 . . ? N112 C113 H28 124.9 . . ? C113 C114 N111 107.0(5) . . ? C113 C114 H29 126.5 . . ? N111 C114 H29 126.5 . . ? C102 C121 H30 109.5 . . ? C102 C121 H31 109.5 . . ? H30 C121 H31 109.5 . . ? C102 C121 H32 109.5 . . ? H30 C121 H32 109.5 . . ? H31 C121 H32 109.5 . . ? N131 C131 C103 114.1(4) . . ? N131 C131 H33 108.7 . . ? C103 C131 H33 108.7 . . ? N131 C131 H34 108.7 . . ? C103 C131 H34 108.7 . . ? H33 C131 H34 107.6 . . ? N132 C132 N131 110.5(5) . . ? N132 C132 H35 124.7 . . ? N131 C132 H35 124.7 . . ? C134 C133 N132 108.5(5) . . ? C134 C133 H36 125.8 . . ? N132 C133 H36 125.8 . . ? C133 C134 N131 106.9(5) . . ? C133 C134 H37 126.5 . . ? N131 C134 H37 126.5 . . ? C104 C141 H38 109.5 . . ? C104 C141 H39 109.5 . . ? H38 C141 H39 109.5 . . ? C104 C141 H40 109.5 . . ? H38 C141 H40 109.5 . . ? H39 C141 H40 109.5 . . ? N151 C151 C105 112.9(5) . . ? N151 C151 H41 109.0 . . ? C105 C151 H41 109.0 . . ? N151 C151 H42 109.0 . . ? C105 C151 H42 109.0 . . ? H41 C151 H42 107.8 . . ? N152 C152 N151 115.8(6) . . ? N152 C152 H43 122.1 . . ? N151 C152 H43 122.1 . . ? N152 C153 C154 110.4(7) . . ? N152 C153 H44 124.8 . . ? C154 C153 H44 124.8 . . ? C153 C154 N151 105.8(7) . . ? C153 C154 H45 127.1 . . ? N151 C154 H45 127.1 . . ? C106 C161 H46 109.5 . . ? C106 C161 H47 109.5 . . ? H46 C161 H47 109.5 . . ? C106 C161 H48 109.5 . . ? H46 C161 H48 109.5 . . ? H47 C161 H48 109.5 . . ? C202 C201 C206 122.6(6) . . ? C202 C201 C211 118.5(6) . . ? C206 C201 C211 118.6(6) . . ? C203 C202 C201 118.0(6) . . ? C203 C202 C221 122.1(6) . . ? C201 C202 C221 119.8(6) . . ? C202 C203 C204 121.5(6) . . ? C202 C203 C231 119.3(6) . . ? C204 C203 C231 118.9(6) . . ? C203 C204 C205 118.9(6) . . ? C203 C204 C241 121.2(6) . . ? C205 C204 C241 120.0(6) . . ? C206 C205 C204 120.8(6) . . ? C206 C205 C251 119.3(6) . . ? C204 C205 C251 119.6(6) . . ? C205 C206 C201 118.2(6) . . ? C205 C206 C261 120.2(6) . . ? C201 C206 C261 121.7(6) . . ? N211 C211 C201 113.0(5) . . ? N211 C211 H49 109.0 . . ? C201 C211 H49 109.0 . . ? N211 C211 H50 109.0 . . ? C201 C211 H50 109.0 . . ? H49 C211 H50 107.8 . . ? N212 C212 N211 112.9(6) . . ? N212 C212 H51 123.5 . . ? N211 C212 H51 123.5 . . ? C214 C213 N212 108.6(6) . . ? C214 C213 H52 125.7 . . ? N212 C213 H52 125.7 . . ? C213 C214 N211 107.3(6) . . ? C213 C214 H53 126.4 . . ? N211 C214 H53 126.4 . . ? C202 C221 H54 109.5 . . ? C202 C221 H55 109.5 . . ? H54 C221 H55 109.5 . . ? C202 C221 H56 109.5 . . ? H54 C221 H56 109.5 . . ? H55 C221 H56 109.5 . . ? N231 C231 C203 113.3(5) . . ? N231 C231 H57 108.9 . . ? C203 C231 H57 108.9 . . ? N231 C231 H58 108.9 . . ? C203 C231 H58 108.9 . . ? H57 C231 H58 107.7 . . ? N232 C232 N231 110.5(6) . . ? N232 C232 H59 124.7 . . ? N231 C232 H59 124.7 . . ? C234 C233 N232 107.7(6) . . ? C234 C233 H60 126.2 . . ? N232 C233 H60 126.2 . . ? C233 C234 N231 107.4(6) . . ? C233 C234 H61 126.3 . . ? N231 C234 H61 126.3 . . ? C204 C241 H62 109.5 . . ? C204 C241 H63 109.5 . . ? H62 C241 H63 109.5 . . ? C204 C241 H64 109.5 . . ? H62 C241 H64 109.5 . . ? H63 C241 H64 109.5 . . ? N251 C251 C205 114.4(5) . . ? N251 C251 H65 108.7 . . ? C205 C251 H65 108.7 . . ? N251 C251 H66 108.7 . . ? C205 C251 H66 108.7 . . ? H65 C251 H66 107.6 . . ? N252 C252 N251 111.4(6) . . ? N252 C252 H67 124.3 . . ? N251 C252 H67 124.3 . . ? N252 C253 C254 108.9(6) . . ? N252 C253 H68 125.5 . . ? C254 C253 H68 125.5 . . ? N251 C254 C253 106.9(6) . . ? N251 C254 H69 126.6 . . ? C253 C254 H69 126.6 . . ? C206 C261 H70 109.5 . . ? C206 C261 H71 109.5 . . ? H70 C261 H71 109.5 . . ? C206 C261 H72 109.5 . . ? H70 C261 H72 109.5 . . ? H71 C261 H72 109.5 . . ? C302 C301 C306 120.8(5) . . ? C302 C301 C311 119.2(6) . . ? C306 C301 C311 119.7(6) . . ? C301 C302 C303 119.0(6) . . ? C301 C302 C321 119.3(6) . . ? C303 C302 C321 121.8(6) . . ? C304 C303 C302 120.3(6) . . ? C304 C303 C331 120.1(6) . . ? C302 C303 C331 119.3(6) . . ? C305 C304 C303 120.0(6) . . ? C305 C304 C341 119.7(7) . . ? C303 C304 C341 120.3(7) . . ? C306 C305 C304 120.0(6) . . ? C306 C305 C351 120.3(7) . . ? C304 C305 C351 119.6(6) . . ? C305 C306 C301 119.8(6) . . ? C305 C306 C361 120.5(6) . . ? C301 C306 C361 119.7(6) . . ? N311 C311 C301 114.9(5) . . ? N311 C311 H73 108.5 . . ? C301 C311 H73 108.5 . . ? N311 C311 H74 108.5 . . ? C301 C311 H74 108.5 . . ? H73 C311 H74 107.5 . . ? N312 C312 N311 110.9(6) . . ? N312 C312 H75 124.6 . . ? N311 C312 H75 124.6 . . ? C314 C313 N312 109.3(6) . . ? C314 C313 H76 125.3 . . ? N312 C313 H76 125.3 . . ? C313 C314 N311 105.8(5) . . ? C313 C314 H77 127.1 . . ? N311 C314 H77 127.1 . . ? C302 C321 H78 109.5 . . ? C302 C321 H79 109.5 . . ? H78 C321 H79 109.5 . . ? C302 C321 H80 109.5 . . ? H78 C321 H80 109.5 . . ? H79 C321 H80 109.5 . . ? N331 C331 C303 113.3(5) . . ? N331 C331 H81 108.9 . . ? C303 C331 H81 108.9 . . ? N331 C331 H82 108.9 . . ? C303 C331 H82 108.9 . . ? H81 C331 H82 107.7 . . ? N332 C332 N331 111.3(6) . . ? N332 C332 H83 124.3 . . ? N331 C332 H83 124.3 . . ? C334 C333 N332 109.0(6) . . ? C334 C333 H84 125.5 . . ? N332 C333 H84 125.5 . . ? C333 C334 N331 106.3(6) . . ? C333 C334 H85 126.8 . . ? N331 C334 H85 126.8 . . ? C304 C341 H86 109.5 . . ? C304 C341 H87 109.5 . . ? H86 C341 H87 109.5 . . ? C304 C341 H88 109.5 . . ? H86 C341 H88 109.5 . . ? H87 C341 H88 109.5 . . ? N351 C351 C305 114.0(5) . . ? N351 C351 H89 108.8 . . ? C305 C351 H89 108.8 . . ? N351 C351 H90 108.8 . . ? C305 C351 H90 108.8 . . ? H89 C351 H90 107.7 . . ? N352 C352 N351 111.4(6) . . ? N352 C352 H91 124.3 . . ? N351 C352 H91 124.3 . . ? C354 C353 N352 110.3(6) . . ? C354 C353 H92 124.9 . . ? N352 C353 H92 124.9 . . ? C353 C354 N351 105.3(6) . . ? C353 C354 H93 127.4 . . ? N351 C354 H93 127.4 . . ? C306 C361 H94 109.5 . . ? C306 C361 H95 109.5 . . ? H94 C361 H95 109.5 . . ? C306 C361 H96 109.5 . . ? H94 C361 H96 109.5 . . ? H95 C361 H96 109.5 . . ? C402 C401 C406 124.4(7) . . ? C402 C401 C407 119.5(7) . . ? C406 C401 C407 116.1(7) . . ? C401 C402 C403 117.8(7) . . ? C401 C402 H97 121.1 . . ? C403 C402 H97 121.1 . . ? C404 C403 C402 118.8(7) . . ? C404 C403 H98 120.6 . . ? C402 C403 H98 120.6 . . ? C403 C404 C405 125.2(7) . . ? C403 C404 C408 117.9(8) . . ? C405 C404 C408 116.8(7) . . ? C404 C405 C406 116.2(6) . . ? C404 C405 H99 121.9 . . ? C406 C405 H99 121.9 . . ? C401 C406 C405 117.5(7) . . ? C401 C406 H100 121.3 . . ? C405 C406 H100 121.3 . . ? O2 C407 O1 131.5(9) . . ? O2 C407 C401 116.6(7) . . ? O1 C407 C401 111.9(7) . . ? O3 C408 O4 123.9(8) . . ? O3 C408 C404 119.9(8) . . ? O4 C408 C404 116.1(8) . . ? C502 C501 C506 119.1(6) . . ? C502 C501 C507 121.4(7) . . ? C506 C501 C507 119.5(7) . . ? C501 C502 C503 122.4(7) . . ? C501 C502 H101 118.8 . . ? C503 C502 H101 118.8 . . ? C504 C503 C502 119.1(7) . . ? C504 C503 H102 120.4 . . ? C502 C503 H102 120.4 . . ? C505 C504 C503 117.0(6) . . ? C505 C504 C508 123.0(6) . . ? C503 C504 C508 119.9(6) . . ? C506 C505 C504 126.1(6) . . ? C506 C505 H103 116.9 . . ? C504 C505 H103 116.9 . . ? C505 C506 C501 116.2(6) . . ? C505 C506 H104 121.9 . . ? C501 C506 H104 121.9 . . ? O6 C507 O5 122.3(7) . . ? O6 C507 C501 119.8(7) . . ? O5 C507 C501 117.8(8) . . ? O7 C508 O8 123.7(6) . . ? O7 C508 C504 119.5(6) . . ? O8 C508 C504 116.8(6) . . ? C606 C601 C602 119.6(5) . . ? C606 C601 C607 120.6(5) . . ? C602 C601 C607 119.8(5) . . ? C601 C602 C603 120.4(5) . . ? C601 C602 H105 119.8 . . ? C603 C602 H105 119.8 . . ? C602 C603 C604 120.3(5) . . ? C602 C603 H106 119.9 . . ? C604 C603 H106 119.9 . . ? C605 C604 C603 118.2(5) . . ? C605 C604 C608 121.8(5) . . ? C603 C604 C608 120.0(5) . . ? C604 C605 C606 121.5(5) . . ? C604 C605 H107 119.2 . . ? C606 C605 H107 119.2 . . ? C601 C606 C605 120.0(5) . . ? C601 C606 H108 120.0 . . ? C605 C606 H108 120.0 . . ? O10 C607 O9 124.6(6) . . ? O10 C607 C601 119.0(5) . . ? O9 C607 C601 116.4(5) . . ? O12 C608 O11 125.2(6) . . ? O12 C608 C604 117.8(6) . . ? O11 C608 C604 117.0(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 N12 Ag1 O9 C607 -93.1(3) . . . . ? N112 Ag1 O9 C607 83.4(3) . . . . ? N112 Ag1 N12 C12 138.2(15) . . . . ? O9 Ag1 N12 C12 -71.9(6) . . . . ? N112 Ag1 N12 C13 -62.3(19) . . . . ? O9 Ag1 N12 C13 87.6(5) . . . . ? N132 Ag3 N32 C32 -173.1(8) . . . . ? N132 Ag3 N32 C33 20.7(14) . . . . ? N152 Ag2 N52 C52 171.2(14) . . . . ? N152 Ag2 N52 C53 -7(2) . . . . ? N12 Ag1 N112 C112 -124.5(16) . . . . ? O9 Ag1 N112 C112 85.5(5) . . . . ? N12 Ag1 N112 C113 70.3(18) . . . . ? O9 Ag1 N112 C113 -79.8(5) . . . . ? N32 Ag3 N132 C132 -164.7(9) . . . . ? N32 Ag3 N132 C133 3.1(13) . . . . ? N52 Ag2 N152 C152 -173.4(14) . . . . ? N52 Ag2 N152 C153 -7(2) . . . . ? N312 Ag4 N212 C212 110.8(14) . . . . ? N312 Ag4 N212 C213 -73.4(16) . . . . ? N332 Ag5 N232 C232 149.1(12) . . . . ? Ag5 Ag5 N232 C232 -96.5(5) 2_654 . . . ? N332 Ag5 N232 C233 -26.6(15) . . . . ? Ag5 Ag5 N232 C233 87.8(5) 2_654 . . . ? N352 Ag6 N252 C252 177.2(15) . . . . ? N352 Ag6 N252 C253 1(2) . . . . ? N212 Ag4 N312 C312 -115.9(14) . . . . ? N212 Ag4 N312 C313 70.2(16) . . . . ? N232 Ag5 N332 C332 -157.8(11) . . . . ? Ag5 Ag5 N332 C332 88.1(6) 2_654 . . . ? N232 Ag5 N332 C333 15.7(16) . . . . ? Ag5 Ag5 N332 C333 -98.4(5) 2_654 . . . ? N252 Ag6 N352 C352 -164.9(15) . . . . ? N252 Ag6 N352 C353 8(2) . . . . ? C6 C1 C2 C3 -3.9(8) . . . . ? C11 C1 C2 C3 170.1(5) . . . . ? C6 C1 C2 C21 175.7(5) . . . . ? C11 C1 C2 C21 -10.3(8) . . . . ? C1 C2 C3 C4 4.7(8) . . . . ? C21 C2 C3 C4 -174.9(5) . . . . ? C1 C2 C3 C31 -172.9(5) . . . . ? C21 C2 C3 C31 7.5(8) . . . . ? C2 C3 C4 C5 -3.6(8) . . . . ? C31 C3 C4 C5 173.9(5) . . . . ? C2 C3 C4 C41 176.6(5) . . . . ? C31 C3 C4 C41 -5.9(8) . . . . ? C3 C4 C5 C6 1.7(8) . . . . ? C41 C4 C5 C6 -178.5(5) . . . . ? C3 C4 C5 C51 -174.0(5) . . . . ? C41 C4 C5 C51 5.7(8) . . . . ? C2 C1 C6 C5 2.1(8) . . . . ? C11 C1 C6 C5 -172.2(5) . . . . ? C2 C1 C6 C61 -176.2(5) . . . . ? C11 C1 C6 C61 9.6(8) . . . . ? C4 C5 C6 C1 -0.9(8) . . . . ? C51 C5 C6 C1 174.9(5) . . . . ? C4 C5 C6 C61 177.4(5) . . . . ? C51 C5 C6 C61 -6.8(8) . . . . ? C12 N11 C11 C1 -1.6(10) . . . . ? C14 N11 C11 C1 -178.8(7) . . . . ? C2 C1 C11 N11 96.5(7) . . . . ? C6 C1 C11 N11 -89.3(7) . . . . ? C13 N12 C12 N11 3.6(8) . . . . ? Ag1 N12 C12 N11 166.0(4) . . . . ? C14 N11 C12 N12 -2.8(8) . . . . ? C11 N11 C12 N12 179.7(6) . . . . ? C12 N12 C13 C14 -3.1(8) . . . . ? Ag1 N12 C13 C14 -167.2(5) . . . . ? N12 C13 C14 N11 1.5(9) . . . . ? C12 N11 C14 C13 0.7(8) . . . . ? C11 N11 C14 C13 178.5(6) . . . . ? C32 N31 C31 C3 -29.6(9) . . . . ? C34 N31 C31 C3 147.7(6) . . . . ? C4 C3 C31 N31 95.2(7) . . . . ? C2 C3 C31 N31 -87.2(7) . . . . ? C33 N32 C32 N31 -2.5(8) . . . . ? Ag3 N32 C32 N31 -170.8(4) . . . . ? C34 N31 C32 N32 2.5(8) . . . . ? C31 N31 C32 N32 -179.7(6) . . . . ? C32 N32 C33 C34 1.5(8) . . . . ? Ag3 N32 C33 C34 170.0(4) . . . . ? C32 N31 C34 C33 -1.5(8) . . . . ? C31 N31 C34 C33 -179.3(6) . . . . ? N32 C33 C34 N31 0.0(8) . . . . ? C52 N51 C51 C5 -7.2(10) . . . . ? C54 N51 C51 C5 175.4(7) . . . . ? C4 C5 C51 N51 -93.6(7) . . . . ? C6 C5 C51 N51 90.7(7) . . . . ? C53 N52 C52 N51 0.0(9) . . . . ? Ag2 N52 C52 N51 -178.6(5) . . . . ? C54 N51 C52 N52 -0.4(9) . . . . ? C51 N51 C52 N52 -178.1(7) . . . . ? C52 N52 C53 C54 0.4(10) . . . . ? Ag2 N52 C53 C54 179.1(6) . . . . ? N52 C53 C54 N51 -0.7(10) . . . . ? C52 N51 C54 C53 0.6(9) . . . . ? C51 N51 C54 C53 178.5(7) . . . . ? C106 C101 C102 C103 3.2(8) . . . . ? C111 C101 C102 C103 -172.1(5) . . . . ? C106 C101 C102 C121 -176.8(5) . . . . ? C111 C101 C102 C121 7.9(7) . . . . ? C101 C102 C103 C104 -4.5(8) . . . . ? C121 C102 C103 C104 175.5(5) . . . . ? C101 C102 C103 C131 169.9(5) . . . . ? C121 C102 C103 C131 -10.1(7) . . . . ? C102 C103 C104 C105 2.7(8) . . . . ? C131 C103 C104 C105 -171.6(5) . . . . ? C102 C103 C104 C141 -176.5(5) . . . . ? C131 C103 C104 C141 9.1(8) . . . . ? C103 C104 C105 C106 0.6(8) . . . . ? C141 C104 C105 C106 179.8(5) . . . . ? C103 C104 C105 C151 177.2(5) . . . . ? C141 C104 C105 C151 -3.6(8) . . . . ? C102 C101 C106 C105 -0.1(8) . . . . ? C111 C101 C106 C105 175.3(5) . . . . ? C102 C101 C106 C161 -178.9(5) . . . . ? C111 C101 C106 C161 -3.5(8) . . . . ? C104 C105 C106 C101 -1.8(8) . . . . ? C151 C105 C106 C101 -178.5(5) . . . . ? C104 C105 C106 C161 177.0(5) . . . . ? C151 C105 C106 C161 0.4(8) . . . . ? C112 N111 C111 C101 2.2(9) . . . . ? C114 N111 C111 C101 -179.1(6) . . . . ? C102 C101 C111 N111 -101.8(6) . . . . ? C106 C101 C111 N111 82.7(7) . . . . ? C113 N112 C112 N111 0.4(7) . . . . ? Ag1 N112 C112 N111 -167.0(4) . . . . ? C114 N111 C112 N112 -0.4(7) . . . . ? C111 N111 C112 N112 178.5(6) . . . . ? C112 N112 C113 C114 -0.3(7) . . . . ? Ag1 N112 C113 C114 168.1(4) . . . . ? N112 C113 C114 N111 0.0(7) . . . . ? C112 N111 C114 C113 0.2(7) . . . . ? C111 N111 C114 C113 -178.8(6) . . . . ? C132 N131 C131 C103 16.4(9) . . . . ? C134 N131 C131 C103 -163.7(6) . . . . ? C104 C103 C131 N131 -100.0(6) . . . . ? C102 C103 C131 N131 85.5(7) . . . . ? C133 N132 C132 N131 1.1(7) . . . . ? Ag3 N132 C132 N131 170.8(4) . . . . ? C134 N131 C132 N132 0.3(7) . . . . ? C131 N131 C132 N132 -179.8(6) . . . . ? C132 N132 C133 C134 -2.1(7) . . . . ? Ag3 N132 C133 C134 -172.1(4) . . . . ? N132 C133 C134 N131 2.3(7) . . . . ? C132 N131 C134 C133 -1.6(7) . . . . ? C131 N131 C134 C133 178.5(5) . . . . ? C152 N151 C151 C105 26.8(11) . . . . ? C154 N151 C151 C105 -152.1(7) . . . . ? C104 C105 C151 N151 78.6(7) . . . . ? C106 C105 C151 N151 -104.7(6) . . . . ? C153 N152 C152 N151 3.4(10) . . . . ? Ag2 N152 C152 N151 172.1(5) . . . . ? C154 N151 C152 N152 -3.3(10) . . . . ? C151 N151 C152 N152 177.6(7) . . . . ? C152 N152 C153 C154 -2.1(11) . . . . ? Ag2 N152 C153 C154 -172.0(6) . . . . ? N152 C153 C154 N151 0.2(11) . . . . ? C152 N151 C154 C153 1.7(10) . . . . ? C151 N151 C154 C153 -179.1(7) . . . . ? C206 C201 C202 C203 3.9(8) . . . . ? C211 C201 C202 C203 -169.3(5) . . . . ? C206 C201 C202 C221 -173.4(5) . . . . ? C211 C201 C202 C221 13.4(8) . . . . ? C201 C202 C203 C204 -3.5(8) . . . . ? C221 C202 C203 C204 173.7(5) . . . . ? C201 C202 C203 C231 170.5(5) . . . . ? C221 C202 C203 C231 -12.3(8) . . . . ? C202 C203 C204 C205 1.8(8) . . . . ? C231 C203 C204 C205 -172.2(5) . . . . ? C202 C203 C204 C241 -178.4(5) . . . . ? C231 C203 C204 C241 7.6(8) . . . . ? C203 C204 C205 C206 -0.3(8) . . . . ? C241 C204 C205 C206 179.9(5) . . . . ? C203 C204 C205 C251 172.8(5) . . . . ? C241 C204 C205 C251 -7.0(8) . . . . ? C204 C205 C206 C201 0.6(8) . . . . ? C251 C205 C206 C201 -172.5(5) . . . . ? C204 C205 C206 C261 -178.5(5) . . . . ? C251 C205 C206 C261 8.4(8) . . . . ? C202 C201 C206 C205 -2.5(8) . . . . ? C211 C201 C206 C205 170.8(5) . . . . ? C202 C201 C206 C261 176.6(5) . . . . ? C211 C201 C206 C261 -10.1(8) . . . . ? C212 N211 C211 C201 -5.5(9) . . . . ? C214 N211 C211 C201 177.6(6) . . . . ? C202 C201 C211 N211 -92.9(6) . . . . ? C206 C201 C211 N211 93.5(6) . . . . ? C213 N212 C212 N211 1.4(7) . . . . ? Ag4 N212 C212 N211 177.9(4) . . . . ? C214 N211 C212 N212 -1.9(7) . . . . ? C211 N211 C212 N212 -179.2(6) . . . . ? C212 N212 C213 C214 -0.2(7) . . . . ? Ag4 N212 C213 C214 -176.8(4) . . . . ? N212 C213 C214 N211 -0.9(7) . . . . ? C212 N211 C214 C213 1.6(7) . . . . ? C211 N211 C214 C213 179.1(6) . . . . ? C232 N231 C231 C203 -27.7(9) . . . . ? C234 N231 C231 C203 153.3(6) . . . . ? C202 C203 C231 N231 106.4(6) . . . . ? C204 C203 C231 N231 -79.4(7) . . . . ? C233 N232 C232 N231 1.1(7) . . . . ? Ag5 N232 C232 N231 -175.4(4) . . . . ? C234 N231 C232 N232 -0.8(7) . . . . ? C231 N231 C232 N232 -179.9(5) . . . . ? C232 N232 C233 C234 -1.0(7) . . . . ? Ag5 N232 C233 C234 175.3(4) . . . . ? N232 C233 C234 N231 0.5(7) . . . . ? C232 N231 C234 C233 0.1(7) . . . . ? C231 N231 C234 C233 179.3(6) . . . . ? C252 N251 C251 C205 -19.2(9) . . . . ? C254 N251 C251 C205 164.8(6) . . . . ? C206 C205 C251 N251 -87.4(7) . . . . ? C204 C205 C251 N251 99.4(6) . . . . ? C253 N252 C252 N251 0.3(8) . . . . ? Ag6 N252 C252 N251 -176.6(4) . . . . ? C254 N251 C252 N252 -0.3(8) . . . . ? C251 N251 C252 N252 -176.8(6) . . . . ? C252 N252 C253 C254 -0.2(8) . . . . ? Ag6 N252 C253 C254 177.1(5) . . . . ? C252 N251 C254 C253 0.1(8) . . . . ? C251 N251 C254 C253 176.9(6) . . . . ? N252 C253 C254 N251 0.1(8) . . . . ? C306 C301 C302 C303 -1.6(8) . . . . ? C311 C301 C302 C303 172.1(5) . . . . ? C306 C301 C302 C321 178.4(5) . . . . ? C311 C301 C302 C321 -8.0(8) . . . . ? C301 C302 C303 C304 -0.9(8) . . . . ? C321 C302 C303 C304 179.2(5) . . . . ? C301 C302 C303 C331 -175.4(5) . . . . ? C321 C302 C303 C331 4.7(8) . . . . ? C302 C303 C304 C305 0.8(8) . . . . ? C331 C303 C304 C305 175.3(5) . . . . ? C302 C303 C304 C341 -179.4(5) . . . . ? C331 C303 C304 C341 -5.0(8) . . . . ? C303 C304 C305 C306 1.7(8) . . . . ? C341 C304 C305 C306 -178.0(5) . . . . ? C303 C304 C305 C351 -174.2(5) . . . . ? C341 C304 C305 C351 6.0(8) . . . . ? C304 C305 C306 C301 -4.1(8) . . . . ? C351 C305 C306 C301 171.8(5) . . . . ? C304 C305 C306 C361 174.7(5) . . . . ? C351 C305 C306 C361 -9.4(8) . . . . ? C302 C301 C306 C305 4.1(8) . . . . ? C311 C301 C306 C305 -169.5(5) . . . . ? C302 C301 C306 C361 -174.7(5) . . . . ? C311 C301 C306 C361 11.6(8) . . . . ? C312 N311 C311 C301 5.0(10) . . . . ? C314 N311 C311 C301 -176.0(6) . . . . ? C302 C301 C311 N311 90.3(7) . . . . ? C306 C301 C311 N311 -95.9(7) . . . . ? C313 N312 C312 N311 -0.7(7) . . . . ? Ag4 N312 C312 N311 -175.3(4) . . . . ? C314 N311 C312 N312 0.8(7) . . . . ? C311 N311 C312 N312 179.9(6) . . . . ? C312 N312 C313 C314 0.4(7) . . . . ? Ag4 N312 C313 C314 175.8(4) . . . . ? N312 C313 C314 N311 0.0(7) . . . . ? C312 N311 C314 C313 -0.5(7) . . . . ? C311 N311 C314 C313 -179.6(6) . . . . ? C332 N331 C331 C303 42.0(10) . . . . ? C334 N331 C331 C303 -144.9(6) . . . . ? C304 C303 C331 N331 83.8(7) . . . . ? C302 C303 C331 N331 -101.7(7) . . . . ? C333 N332 C332 N331 -0.9(8) . . . . ? Ag5 N332 C332 N331 173.4(4) . . . . ? C334 N331 C332 N332 1.1(8) . . . . ? C331 N331 C332 N332 175.2(6) . . . . ? C332 N332 C333 C334 0.4(8) . . . . ? Ag5 N332 C333 C334 -174.4(4) . . . . ? N332 C333 C334 N331 0.3(8) . . . . ? C332 N331 C334 C333 -0.8(8) . . . . ? C331 N331 C334 C333 -175.2(6) . . . . ? C352 N351 C351 C305 0.0(11) . . . . ? C354 N351 C351 C305 -176.7(7) . . . . ? C306 C305 C351 N351 92.8(8) . . . . ? C304 C305 C351 N351 -91.3(8) . . . . ? C353 N352 C352 N351 2.1(9) . . . . ? Ag6 N352 C352 N351 176.2(5) . . . . ? C354 N351 C352 N352 -2.5(9) . . . . ? C351 N351 C352 N352 -179.7(7) . . . . ? C352 N352 C353 C354 -0.9(9) . . . . ? Ag6 N352 C353 C354 -174.7(5) . . . . ? N352 C353 C354 N351 -0.6(9) . . . . ? C352 N351 C354 C353 1.8(9) . . . . ? C351 N351 C354 C353 179.0(7) . . . . ? C406 C401 C402 C403 -0.6(11) . . . . ? C407 C401 C402 C403 179.4(6) . . . . ? C401 C402 C403 C404 0.8(11) . . . . ? C402 C403 C404 C405 -2.3(11) . . . . ? C402 C403 C404 C408 -178.7(6) . . . . ? C403 C404 C405 C406 3.3(10) . . . . ? C408 C404 C405 C406 179.7(6) . . . . ? C402 C401 C406 C405 1.6(11) . . . . ? C407 C401 C406 C405 -178.3(6) . . . . ? C404 C405 C406 C401 -2.8(10) . . . . ? C402 C401 C407 O2 -172.6(8) . . . . ? C406 C401 C407 O2 7.4(10) . . . . ? C402 C401 C407 O1 8.5(10) . . . . ? C406 C401 C407 O1 -171.6(7) . . . . ? C403 C404 C408 O3 1.4(10) . . . . ? C405 C404 C408 O3 -175.3(7) . . . . ? C403 C404 C408 O4 177.9(7) . . . . ? C405 C404 C408 O4 1.2(9) . . . . ? C506 C501 C502 C503 -1.7(9) . . . . ? C507 C501 C502 C503 178.9(5) . . . . ? C501 C502 C503 C504 1.8(9) . . . . ? C502 C503 C504 C505 -0.1(8) . . . . ? C502 C503 C504 C508 177.5(5) . . . . ? C503 C504 C505 C506 -1.9(9) . . . . ? C508 C504 C505 C506 -179.5(5) . . . . ? C504 C505 C506 C501 2.0(8) . . . . ? C502 C501 C506 C505 -0.2(8) . . . . ? C507 C501 C506 C505 179.2(5) . . . . ? C502 C501 C507 O6 -169.9(6) . . . . ? C506 C501 C507 O6 10.7(9) . . . . ? C502 C501 C507 O5 9.8(9) . . . . ? C506 C501 C507 O5 -169.6(5) . . . . ? C505 C504 C508 O7 -174.4(6) . . . . ? C503 C504 C508 O7 8.2(9) . . . . ? C505 C504 C508 O8 4.2(9) . . . . ? C503 C504 C508 O8 -173.3(6) . . . . ? C606 C601 C602 C603 -0.4(7) . . . . ? C607 C601 C602 C603 -179.3(5) . . . . ? C601 C602 C603 C604 1.4(8) . . . . ? C602 C603 C604 C605 -2.0(8) . . . . ? C602 C603 C604 C608 179.6(5) . . . . ? C603 C604 C605 C606 1.5(8) . . . . ? C608 C604 C605 C606 180.0(5) . . . . ? C602 C601 C606 C605 0.0(7) . . . . ? C607 C601 C606 C605 178.9(4) . . . . ? C604 C605 C606 C601 -0.6(8) . . . . ? Ag1 O9 C607 O10 2.9(6) . . . . ? Ag1 O9 C607 C601 -177.0(3) . . . . ? C606 C601 C607 O10 6.9(7) . . . . ? C602 C601 C607 O10 -174.2(4) . . . . ? C606 C601 C607 O9 -173.3(5) . . . . ? C602 C601 C607 O9 5.6(7) . . . . ? C605 C604 C608 O12 -7.0(8) . . . . ? C603 C604 C608 O12 171.4(5) . . . . ? C605 C604 C608 O11 173.8(5) . . . . ? C603 C604 C608 O11 -7.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.855 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.855 _refine_diff_density_max 1.158 _refine_diff_density_min -0.892 _refine_diff_density_rms 0.091 #====END data_2 _database_code_CSD 168897 _audit_creation_method SHELXL-97 _audit_creation_date 'Wed Sep 12 17:50:33 2001' _chemical_name_systematic ; [Ag3(titmb)2][NO3]3¡¤5H2O (2) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H58 Ag3 N15 O14 ' _chemical_formula_sum 'C42 H58 Ag3 N15 O14' _chemical_formula_weight 1320.64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.6892(5) _cell_length_b 21.5676(8) _cell_length_c 16.0239(7) _cell_angle_alpha 90.00 _cell_angle_beta 94.3500(10) _cell_angle_gamma 90.00 _cell_volume 5061.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 200 _cell_measurement_reflns_used 42808 _cell_measurement_theta_min 1.7 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'needle' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.733 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2672 _exptl_absorpt_coefficient_mu 1.229 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.633 _exptl_absorpt_correction_T_max 0.885 _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200 _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 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22055 _diffrn_reflns_av_R_equivalents 0.0428 _diffrn_reflns_av_sigmaI/netI 0.1153 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 27.48 _reflns_number_total 11572 _reflns_number_gt 7512 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SIR92 (Altomare, 1994)' _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^)+(0.0990P)^2^+31.1498P] 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 11572 _refine_ls_number_parameters 671 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1077 _refine_ls_R_factor_gt 0.0742 _refine_ls_wR_factor_ref 0.2238 _refine_ls_wR_factor_gt 0.2116 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _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 0.23225(4) 0.11971(3) 0.76085(4) 0.03771(18) Uani 1 1 d . . . Ag2 Ag 0.24757(4) 0.09463(3) 0.35460(5) 0.0427(2) Uani 1 1 d . . . Ag3 Ag 0.24571(4) 0.36503(3) 0.52234(5) 0.0444(2) Uani 1 1 d . . . O11 O 0.1603(12) 0.2490(6) 0.6918(7) 0.149(6) Uani 1 1 d . . . O12 O 0.2046(7) 0.3380(4) 0.7400(5) 0.078(3) Uani 1 1 d . . . O13 O 0.2877(9) 0.2847(7) 0.6640(7) 0.126(5) Uani 1 1 d . . . O21 O 0.2166(10) 0.4753(5) 0.4070(6) 0.118(5) Uani 1 1 d . . . O22 O 0.2482(5) 0.5641(3) 0.3590(5) 0.067(2) Uani 1 1 d . . . O23 O 0.2518(5) 0.4853(4) 0.2789(5) 0.070(2) Uani 1 1 d . . . O31 O 0.8151(11) 0.4292(7) 0.0362(10) 0.082(5) Uiso 0.652(17) 1 d P . . O31B O 0.7405(16) 0.4771(11) 0.1348(14) 0.056(6) Uiso 0.348(17) 1 d P . . O32 O 0.7892(10) 0.4942(6) 0.1325(8) 0.065(4) Uiso 0.652(17) 1 d P . . O32B O 0.757(2) 0.4000(16) 0.044(2) 0.100(11) Uiso 0.348(17) 1 d P . . O33 O 0.6923(12) 0.4238(8) 0.0998(11) 0.097(6) Uiso 0.652(17) 1 d P . . O33B O 0.8729(19) 0.4643(13) 0.0815(17) 0.082(9) Uiso 0.348(17) 1 d P . . O41 O 0.3530(6) 0.2036(4) 0.5504(6) 0.076(2) Uani 1 1 d . . . O42 O 0.2303(9) 0.2527(5) 0.4171(7) 0.116(4) Uani 1 1 d . . . O43 O 0.1299(5) 0.1867(4) 0.5424(5) 0.067(2) Uani 1 1 d . . . O44 O 0.2478(5) 0.4638(3) 0.7003(5) 0.0577(18) Uani 1 1 d . . . O45 O 0.7370(5) 0.4550(3) 0.4402(4) 0.0549(18) Uani 1 1 d . . . N1 N 0.2158(7) 0.2904(4) 0.6996(5) 0.059(2) Uani 1 1 d . . . N2 N 0.2425(4) 0.5067(4) 0.3497(5) 0.0400(17) Uani 1 1 d . . . N3 N 0.7756(8) 0.4495(4) 0.0895(5) 0.065(3) Uani 1 1 d . . . N11 N 0.5250(5) 0.1230(3) 0.7637(4) 0.0344(15) Uani 1 1 d . . . N12 N 0.3798(4) 0.1148(3) 0.7706(4) 0.0275(13) Uani 1 1 d . . . N31 N 0.5369(4) 0.1068(3) 0.3807(4) 0.0316(14) Uani 1 1 d . . . N32 N 0.3918(4) 0.0976(3) 0.3502(4) 0.0279(13) Uani 1 1 d . . . N51 N 0.5362(4) 0.3601(3) 0.5507(5) 0.0354(15) Uani 1 1 d . . . N52 N 0.3916(5) 0.3755(3) 0.5291(5) 0.0407(17) Uani 1 1 d . . . N101 N -0.0571(5) 0.1200(4) 0.7400(4) 0.0381(16) Uani 1 1 d . . . N102 N 0.0861(4) 0.1141(3) 0.7697(4) 0.0303(14) Uani 1 1 d . . . N301 N -0.0423(4) 0.0943(3) 0.3528(4) 0.0324(14) Uani 1 1 d . . . N302 N 0.1034(5) 0.0879(3) 0.3436(4) 0.0353(15) Uani 1 1 d . . . N501 N -0.0447(4) 0.3522(3) 0.5309(4) 0.0307(14) Uani 1 1 d . . . N502 N 0.1001(4) 0.3697(3) 0.5323(4) 0.0282(13) Uani 1 1 d . . . C1 C 0.6129(5) 0.1685(4) 0.6546(5) 0.0344(18) Uani 1 1 d . . . C2 C 0.6131(5) 0.1300(4) 0.5829(5) 0.0307(16) Uani 1 1 d . . . C3 C 0.6191(5) 0.1572(4) 0.5049(5) 0.0302(16) Uani 1 1 d . . . C4 C 0.6193(5) 0.2220(4) 0.4954(5) 0.0317(16) Uani 1 1 d . . . C5 C 0.6171(5) 0.2594(4) 0.5664(5) 0.0312(16) Uani 1 1 d . . . C6 C 0.6131(5) 0.2333(4) 0.6450(5) 0.0345(18) Uani 1 1 d . . . C10 C -0.1358(5) 0.1614(4) 0.6085(5) 0.0369(19) Uani 1 1 d . . . C11 C 0.6155(6) 0.1410(5) 0.7396(6) 0.045(2) Uani 1 1 d . . . H10 H 0.6555 0.1040 0.7417 0.054 Uiso 1 1 calc R . . H11 H 0.6424 0.1714 0.7806 0.054 Uiso 1 1 calc R . . C12 C 0.4406(6) 0.1380(4) 0.7298(5) 0.0389(19) Uani 1 1 d . . . H1 H 0.4290 0.1631 0.6813 0.047 Uiso 1 1 calc R . . C13 C 0.4196(6) 0.0820(4) 0.8379(6) 0.0397(19) Uani 1 1 d . . . H2 H 0.3887 0.0604 0.8790 0.048 Uiso 1 1 calc R . . C14 C 0.5120(6) 0.0867(4) 0.8338(5) 0.0386(18) Uani 1 1 d . . . H3 H 0.5580 0.0689 0.8713 0.046 Uiso 1 1 calc R . . C20 C -0.1306(5) 0.1224(4) 0.5379(6) 0.0371(18) Uani 1 1 d . . . C21 C 0.6060(7) 0.0616(4) 0.5938(6) 0.048(2) Uani 1 1 d . . . H12 H 0.6059 0.0518 0.6535 0.057 Uiso 1 1 calc R . . H13 H 0.6583 0.0414 0.5707 0.057 Uiso 1 1 calc R . . H14 H 0.5493 0.0467 0.5644 0.057 Uiso 1 1 calc R . . C30 C -0.1287(4) 0.1506(4) 0.4582(5) 0.0301(16) Uani 1 1 d . . . C31 C 0.6241(5) 0.1168(4) 0.4281(5) 0.0371(19) Uani 1 1 d . . . H15 H 0.6667 0.1363 0.3908 0.044 Uiso 1 1 calc R . . H16 H 0.6499 0.0761 0.4457 0.044 Uiso 1 1 calc R . . C32 C 0.4535(5) 0.1130(4) 0.4087(6) 0.042(2) Uani 1 1 d . . . H4 H 0.4415 0.1265 0.4632 0.051 Uiso 1 1 calc R . . C33 C 0.4341(6) 0.0819(5) 0.2814(6) 0.047(2) Uani 1 1 d . . . H5 H 0.4052 0.0694 0.2290 0.057 Uiso 1 1 calc R . . C34 C 0.5249(6) 0.0872(6) 0.3002(7) 0.063(3) Uani 1 1 d . . . H6 H 0.5716 0.0788 0.2639 0.076 Uiso 1 1 calc R . . C40 C -0.1246(4) 0.2153(4) 0.4520(5) 0.0296(16) Uani 1 1 d . . . C41 C 0.6188(6) 0.2502(5) 0.4090(5) 0.043(2) Uani 1 1 d . . . H17 H 0.6810 0.2627 0.3981 0.052 Uiso 1 1 calc R . . H18 H 0.5789 0.2867 0.4057 0.052 Uiso 1 1 calc R . . H19 H 0.5963 0.2197 0.3671 0.052 Uiso 1 1 calc R . . C50 C -0.1285(5) 0.2522(4) 0.5231(5) 0.0318(16) Uani 1 1 d . . . C51 C 0.6248(5) 0.3288(4) 0.5566(7) 0.042(2) Uani 1 1 d . . . H20 H 0.6627 0.3457 0.6050 0.051 Uiso 1 1 calc R . . H21 H 0.6563 0.3379 0.5055 0.051 Uiso 1 1 calc R . . C52 C 0.4534(6) 0.3341(4) 0.5343(7) 0.045(2) Uani 1 1 d . . . H7 H 0.4427 0.2909 0.5275 0.054 Uiso 1 1 calc R . . C53 C 0.4318(6) 0.4315(4) 0.5443(6) 0.043(2) Uani 1 1 d . . . H8 H 0.4010 0.4701 0.5464 0.052 Uiso 1 1 calc R . . C54 C 0.5231(6) 0.4230(4) 0.5560(5) 0.0368(18) Uani 1 1 d . . . H9 H 0.5686 0.4540 0.5659 0.044 Uiso 1 1 calc R . . C60 C -0.1321(5) 0.2244(4) 0.6020(5) 0.0356(18) Uani 1 1 d . . . C61 C 0.6030(7) 0.2751(5) 0.7200(6) 0.052(2) Uani 1 1 d . . . H22 H 0.6590 0.2992 0.7315 0.063 Uiso 1 1 calc R . . H23 H 0.5919 0.2497 0.7689 0.063 Uiso 1 1 calc R . . H24 H 0.5514 0.3033 0.7078 0.063 Uiso 1 1 calc R . . C101 C -0.1455(5) 0.1303(5) 0.6922(5) 0.040(2) Uani 1 1 d . . . H34 H -0.1844 0.1565 0.7258 0.049 Uiso 1 1 calc R . . H35 H -0.1767 0.0900 0.6827 0.049 Uiso 1 1 calc R . . C102 C 0.0243(5) 0.1292(4) 0.7117(5) 0.039(2) Uani 1 1 d . . . H25 H 0.0353 0.1444 0.6577 0.047 Uiso 1 1 calc R . . C103 C 0.0464(6) 0.0934(4) 0.8379(5) 0.0343(17) Uani 1 1 d . . . H26 H 0.0766 0.0792 0.8889 0.041 Uiso 1 1 calc R . . C104 C -0.0458(6) 0.0969(4) 0.8187(5) 0.0384(19) Uani 1 1 d . . . H27 H -0.0925 0.0855 0.8536 0.046 Uiso 1 1 calc R . . C201 C -0.1268(7) 0.0534(4) 0.5460(7) 0.051(2) Uani 1 1 d . . . H36 H -0.0882 0.0421 0.5962 0.061 Uiso 1 1 calc R . . H37 H -0.1012 0.0356 0.4966 0.061 Uiso 1 1 calc R . . H38 H -0.1886 0.0371 0.5504 0.061 Uiso 1 1 calc R . . C301 C -0.1312(5) 0.1110(4) 0.3830(5) 0.0357(18) Uani 1 1 d . . . H39 H -0.1638 0.0722 0.3951 0.043 Uiso 1 1 calc R . . H40 H -0.1676 0.1324 0.3372 0.043 Uiso 1 1 calc R . . C302 C 0.0412(5) 0.1101(4) 0.3867(5) 0.0321(17) Uani 1 1 d . . . H28 H 0.0524 0.1343 0.4359 0.039 Uiso 1 1 calc R . . C303 C 0.0617(6) 0.0547(4) 0.2774(6) 0.043(2) Uani 1 1 d . . . H29 H 0.0910 0.0331 0.2353 0.051 Uiso 1 1 calc R . . C304 C -0.0295(6) 0.0592(5) 0.2845(6) 0.048(2) Uani 1 1 d . . . H30 H -0.0761 0.0410 0.2482 0.058 Uiso 1 1 calc R . . C401 C -0.1153(6) 0.2453(4) 0.3684(6) 0.044(2) Uani 1 1 d . . . H41 H -0.0805 0.2840 0.3762 0.052 Uiso 1 1 calc R . . H42 H -0.1760 0.2545 0.3417 0.052 Uiso 1 1 calc R . . H43 H -0.0832 0.2171 0.3327 0.052 Uiso 1 1 calc R . . C501 C -0.1320(5) 0.3220(4) 0.5157(6) 0.0369(18) Uani 1 1 d . . . H44 H -0.1578 0.3330 0.4587 0.044 Uiso 1 1 calc R . . H45 H -0.1740 0.3382 0.5560 0.044 Uiso 1 1 calc R . . C502 C 0.0393(5) 0.3284(4) 0.5197(6) 0.0376(19) Uani 1 1 d . . . H31 H 0.0507 0.2867 0.5045 0.045 Uiso 1 1 calc R . . C503 C 0.0596(5) 0.4236(4) 0.5546(5) 0.0376(18) Uani 1 1 d . . . H32 H 0.0899 0.4616 0.5681 0.045 Uiso 1 1 calc R . . C504 C -0.0315(6) 0.4132(4) 0.5539(5) 0.0358(18) Uani 1 1 d . . . H33 H -0.0771 0.4422 0.5667 0.043 Uiso 1 1 calc R . . C601 C -0.1302(7) 0.2656(5) 0.6793(6) 0.053(2) Uani 1 1 d . . . H46 H -0.0788 0.2535 0.7186 0.064 Uiso 1 1 calc R . . H47 H -0.1875 0.2607 0.7063 0.064 Uiso 1 1 calc R . . H48 H -0.1231 0.3090 0.6629 0.064 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 0.0278(3) 0.0442(4) 0.0409(4) -0.0041(3) 0.0014(2) -0.0030(3) Ag2 0.0238(3) 0.0489(4) 0.0551(4) -0.0007(3) 0.0019(3) -0.0008(3) Ag3 0.0234(3) 0.0417(4) 0.0686(5) 0.0082(3) 0.0059(3) 0.0010(3) O11 0.259(17) 0.094(8) 0.096(8) -0.012(6) 0.015(9) -0.108(10) O12 0.122(8) 0.061(5) 0.050(5) -0.009(4) 0.011(5) 0.002(5) O13 0.113(9) 0.192(14) 0.075(7) 0.012(8) 0.022(6) 0.057(9) O21 0.192(13) 0.095(8) 0.062(6) 0.031(6) -0.034(7) -0.043(8) O22 0.072(5) 0.042(4) 0.087(6) -0.021(4) -0.004(4) -0.001(4) O23 0.065(5) 0.075(5) 0.074(5) -0.037(4) 0.024(4) -0.011(4) O41 0.080(6) 0.068(5) 0.083(6) 0.006(5) 0.022(5) -0.001(5) O42 0.163(11) 0.092(8) 0.089(7) 0.004(6) -0.027(7) 0.010(8) O43 0.055(4) 0.073(5) 0.071(5) -0.016(4) -0.006(4) 0.005(4) O44 0.061(4) 0.056(4) 0.054(4) 0.001(3) -0.007(3) 0.003(4) O45 0.052(4) 0.057(4) 0.055(4) -0.010(3) 0.002(3) 0.016(3) N1 0.094(7) 0.054(5) 0.029(4) -0.002(4) 0.009(4) 0.001(5) N2 0.020(3) 0.043(4) 0.057(5) -0.004(4) 0.004(3) -0.007(3) N3 0.125(9) 0.039(5) 0.033(5) 0.005(4) 0.014(5) 0.009(5) N11 0.041(4) 0.036(4) 0.025(3) 0.003(3) 0.000(3) -0.001(3) N12 0.028(3) 0.022(3) 0.032(3) -0.007(3) 0.000(2) -0.002(2) N31 0.022(3) 0.042(4) 0.030(3) -0.003(3) -0.006(2) -0.003(3) N32 0.015(3) 0.038(4) 0.031(3) -0.002(3) 0.003(2) -0.003(2) N51 0.027(3) 0.022(3) 0.058(5) -0.002(3) 0.011(3) -0.003(3) N52 0.042(4) 0.029(4) 0.052(5) 0.012(3) 0.006(3) -0.010(3) N101 0.032(3) 0.052(4) 0.030(4) 0.004(3) 0.000(3) -0.002(3) N102 0.033(3) 0.033(3) 0.026(3) -0.001(3) 0.004(3) -0.009(3) N301 0.024(3) 0.034(4) 0.038(4) -0.007(3) -0.002(3) -0.006(3) N302 0.044(4) 0.032(4) 0.029(4) 0.001(3) -0.001(3) -0.004(3) N501 0.030(3) 0.029(3) 0.034(4) 0.000(3) 0.006(3) -0.009(3) N502 0.018(3) 0.028(3) 0.039(4) 0.004(3) 0.005(2) 0.007(2) C1 0.016(3) 0.054(5) 0.033(4) 0.002(4) 0.007(3) 0.001(3) C2 0.021(3) 0.033(4) 0.039(4) 0.001(3) 0.006(3) 0.000(3) C3 0.020(3) 0.038(4) 0.033(4) -0.001(3) 0.002(3) 0.005(3) C4 0.020(3) 0.034(4) 0.041(4) 0.003(3) 0.002(3) 0.005(3) C5 0.018(3) 0.031(4) 0.044(5) -0.002(3) 0.001(3) 0.000(3) C6 0.023(3) 0.041(5) 0.040(5) -0.010(4) 0.002(3) 0.003(3) C10 0.025(4) 0.052(5) 0.033(4) 0.016(4) -0.002(3) -0.003(3) C11 0.031(4) 0.067(6) 0.037(5) 0.001(4) 0.003(3) 0.010(4) C12 0.035(4) 0.050(5) 0.031(4) 0.000(4) 0.000(3) 0.012(4) C13 0.037(4) 0.043(5) 0.039(5) 0.006(4) 0.001(3) -0.002(4) C14 0.045(5) 0.035(4) 0.036(4) 0.006(4) 0.002(4) 0.005(4) C20 0.029(4) 0.034(4) 0.048(5) 0.012(4) 0.005(3) -0.007(3) C21 0.054(5) 0.035(5) 0.054(6) 0.009(4) 0.007(4) 0.004(4) C30 0.015(3) 0.039(4) 0.037(4) 0.008(3) 0.002(3) 0.000(3) C31 0.021(3) 0.049(5) 0.042(5) -0.013(4) 0.006(3) 0.006(3) C32 0.028(4) 0.051(5) 0.048(5) -0.018(4) 0.009(4) 0.000(4) C33 0.034(4) 0.076(7) 0.033(5) -0.004(4) 0.001(3) 0.002(4) C34 0.032(4) 0.111(10) 0.049(6) -0.026(6) 0.018(4) -0.011(5) C40 0.013(3) 0.038(4) 0.039(4) 0.006(3) 0.006(3) -0.002(3) C41 0.039(4) 0.053(6) 0.038(5) 0.011(4) 0.005(4) -0.001(4) C50 0.023(3) 0.033(4) 0.040(4) 0.003(3) 0.009(3) -0.005(3) C51 0.025(4) 0.032(4) 0.071(6) -0.003(4) 0.005(4) 0.002(3) C52 0.031(4) 0.030(4) 0.075(7) -0.001(4) 0.010(4) -0.009(3) C53 0.045(5) 0.029(4) 0.059(6) 0.001(4) 0.017(4) 0.004(4) C54 0.033(4) 0.033(4) 0.045(5) -0.004(4) 0.003(3) -0.004(3) C60 0.027(4) 0.047(5) 0.032(4) 0.002(4) 0.001(3) 0.002(3) C61 0.045(5) 0.060(6) 0.053(6) -0.020(5) 0.009(4) 0.001(5) C101 0.015(3) 0.061(6) 0.045(5) 0.017(4) 0.002(3) -0.010(3) C102 0.025(4) 0.054(5) 0.039(5) 0.012(4) 0.008(3) -0.002(3) C103 0.039(4) 0.032(4) 0.031(4) -0.005(3) -0.002(3) -0.007(3) C104 0.044(4) 0.047(5) 0.026(4) -0.004(3) 0.011(3) -0.011(4) C201 0.050(5) 0.040(5) 0.060(6) 0.010(4) -0.007(4) -0.010(4) C301 0.021(3) 0.044(5) 0.042(5) -0.004(4) -0.001(3) -0.002(3) C302 0.021(3) 0.035(4) 0.038(4) 0.003(3) -0.011(3) -0.005(3) C303 0.032(4) 0.051(5) 0.045(5) -0.009(4) 0.003(4) 0.009(4) C304 0.034(4) 0.063(6) 0.048(6) -0.019(5) 0.001(4) -0.006(4) C401 0.046(5) 0.042(5) 0.043(5) 0.010(4) 0.004(4) -0.003(4) C501 0.024(4) 0.039(5) 0.047(5) 0.006(4) 0.004(3) 0.008(3) C502 0.026(4) 0.035(4) 0.052(5) 0.002(4) 0.007(3) 0.008(3) C503 0.033(4) 0.032(4) 0.047(5) -0.008(4) 0.000(3) -0.003(3) C504 0.037(4) 0.026(4) 0.044(5) -0.006(3) 0.001(3) 0.006(3) C601 0.047(5) 0.068(7) 0.046(6) -0.010(5) 0.012(4) 0.003(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 N12 2.164(6) . ? Ag1 N102 2.165(6) . ? Ag2 N302 2.116(7) . ? Ag2 N32 2.125(6) . ? Ag3 N52 2.150(7) . ? Ag3 N502 2.160(6) . ? O11 N1 1.209(14) . ? O12 N1 1.232(12) . ? O13 N1 1.243(14) . ? O21 N2 1.223(12) . ? O22 N2 1.250(10) . ? O23 N2 1.242(10) . ? O31 O32B 1.07(3) . ? O31 N3 1.154(17) . ? O31 O33B 1.31(3) . ? O31B O32 0.81(2) . ? O31B N3 1.10(2) . ? O31B O33 1.44(3) . ? O32 N3 1.194(16) . ? O32 O33B 1.66(3) . ? O32B N3 1.30(4) . ? O32B O33 1.44(4) . ? O33 N3 1.36(2) . ? O33B N3 1.48(3) . ? N11 C12 1.355(10) . ? N11 C14 1.394(11) . ? N11 C11 1.465(11) . ? N12 C12 1.250(11) . ? N12 C13 1.381(11) . ? N31 C32 1.342(10) . ? N31 C34 1.357(12) . ? N31 C31 1.454(9) . ? N32 C32 1.297(10) . ? N32 C33 1.350(11) . ? N51 C52 1.347(10) . ? N51 C54 1.374(10) . ? N51 C51 1.462(10) . ? N52 C52 1.271(11) . ? N52 C53 1.358(11) . ? N101 C102 1.326(10) . ? N101 C104 1.354(11) . ? N101 C101 1.475(10) . ? N102 C102 1.291(11) . ? N102 C103 1.353(10) . ? N301 C302 1.347(9) . ? N301 C304 1.354(11) . ? N301 C301 1.472(10) . ? N302 C302 1.280(11) . ? N302 C303 1.383(11) . ? N501 C502 1.361(10) . ? N501 C504 1.376(10) . ? N501 C501 1.443(10) . ? N502 C502 1.267(10) . ? N502 C503 1.365(10) . ? C1 C6 1.406(12) . ? C1 C2 1.417(12) . ? C1 C11 1.484(12) . ? C2 C3 1.388(11) . ? C2 C21 1.490(12) . ? C3 C4 1.406(11) . ? C3 C31 1.514(11) . ? C4 C5 1.397(11) . ? C4 C41 1.513(11) . ? C5 C6 1.386(12) . ? C5 C51 1.510(11) . ? C6 C61 1.519(12) . ? C10 C60 1.366(13) . ? C10 C20 1.416(13) . ? C10 C101 1.515(11) . ? C11 H10 0.9900 . ? C11 H11 0.9900 . ? C12 H1 0.9500 . ? C13 C14 1.368(12) . ? C13 H2 0.9500 . ? C14 H3 0.9500 . ? C20 C30 1.417(11) . ? C20 C201 1.496(12) . ? C21 H12 0.9800 . ? C21 H13 0.9800 . ? C21 H14 0.9800 . ? C30 C40 1.401(11) . ? C30 C301 1.476(12) . ? C31 H15 0.9900 . ? C31 H16 0.9900 . ? C32 H4 0.9500 . ? C33 C34 1.351(13) . ? C33 H5 0.9500 . ? C34 H6 0.9500 . ? C40 C50 1.394(11) . ? C40 C401 1.504(11) . ? C41 H17 0.9800 . ? C41 H18 0.9800 . ? C41 H19 0.9800 . ? C50 C60 1.404(11) . ? C50 C501 1.509(11) . ? C51 H20 0.9900 . ? C51 H21 0.9900 . ? C52 H7 0.9500 . ? C53 C54 1.352(12) . ? C53 H8 0.9500 . ? C54 H9 0.9500 . ? C60 C601 1.522(13) . ? C61 H22 0.9800 . ? C61 H23 0.9800 . ? C61 H24 0.9800 . ? C101 H34 0.9900 . ? C101 H35 0.9900 . ? C102 H25 0.9500 . ? C103 C104 1.368(12) . ? C103 H26 0.9500 . ? C104 H27 0.9500 . ? C201 H36 0.9800 . ? C201 H37 0.9800 . ? C201 H38 0.9800 . ? C301 H39 0.9900 . ? C301 H40 0.9900 . ? C302 H28 0.9500 . ? C303 C304 1.356(12) . ? C303 H29 0.9500 . ? C304 H30 0.9500 . ? C401 H41 0.9800 . ? C401 H42 0.9800 . ? C401 H43 0.9800 . ? C501 H44 0.9900 . ? C501 H45 0.9900 . ? C502 H31 0.9500 . ? C503 C504 1.357(11) . ? C503 H32 0.9500 . ? C504 H33 0.9500 . ? C601 H46 0.9800 . ? C601 H47 0.9800 . ? C601 H48 0.9800 . ? 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 N12 Ag1 N102 170.1(2) . . ? N302 Ag2 N32 173.0(3) . . ? N52 Ag3 N502 168.7(3) . . ? O32B O31 N3 72(2) . . ? O32B O31 O33B 139(3) . . ? N3 O31 O33B 73.3(16) . . ? O32 O31B N3 76(2) . . ? O32 O31B O33 139(3) . . ? N3 O31B O33 63.3(15) . . ? O31B O32 N3 63(2) . . ? O31B O32 O33B 123(2) . . ? N3 O32 O33B 59.9(13) . . ? O31 O32B N3 57(2) . . ? O31 O32B O33 116(3) . . ? N3 O32B O33 59.3(17) . . ? N3 O33 O31B 46.0(11) . . ? N3 O33 O32B 55.3(16) . . ? O31B O33 O32B 101(2) . . ? O31 O33B N3 48.3(12) . . ? O31 O33B O32 91.4(18) . . ? N3 O33B O32 44.3(10) . . ? O11 N1 O12 123.6(13) . . ? O11 N1 O13 118.1(13) . . ? O12 N1 O13 118.3(12) . . ? O21 N2 O23 122.8(9) . . ? O21 N2 O22 118.7(10) . . ? O23 N2 O22 117.8(9) . . ? O31B N3 O31 169.3(17) . . ? O31B N3 O32 41.0(12) . . ? O31 N3 O32 131.4(16) . . ? O31B N3 O32B 136(2) . . ? O31 N3 O32B 51.4(15) . . ? O32 N3 O32B 177(2) . . ? O31B N3 O33 70.7(16) . . ? O31 N3 O33 116.2(13) . . ? O32 N3 O33 111.7(13) . . ? O32B N3 O33 65.5(17) . . ? O31B N3 O33B 116.4(19) . . ? O31 N3 O33B 58.4(14) . . ? O32 N3 O33B 75.8(14) . . ? O32B N3 O33B 107(2) . . ? O33 N3 O33B 168.4(15) . . ? C12 N11 C14 106.3(7) . . ? C12 N11 C11 130.7(7) . . ? C14 N11 C11 122.9(7) . . ? C12 N12 C13 109.7(7) . . ? C12 N12 Ag1 133.9(6) . . ? C13 N12 Ag1 116.3(5) . . ? C32 N31 C34 107.0(7) . . ? C32 N31 C31 127.0(7) . . ? C34 N31 C31 126.0(7) . . ? C32 N32 C33 108.3(7) . . ? C32 N32 Ag2 128.9(5) . . ? C33 N32 Ag2 122.8(5) . . ? C52 N51 C54 107.0(7) . . ? C52 N51 C51 127.4(7) . . ? C54 N51 C51 125.4(7) . . ? C52 N52 C53 108.3(7) . . ? C52 N52 Ag3 129.3(6) . . ? C53 N52 Ag3 121.3(6) . . ? C102 N101 C104 108.9(7) . . ? C102 N101 C101 125.5(7) . . ? C104 N101 C101 125.5(7) . . ? C102 N102 C103 110.0(7) . . ? C102 N102 Ag1 125.8(5) . . ? C103 N102 Ag1 124.2(5) . . ? C302 N301 C304 106.8(7) . . ? C302 N301 C301 127.5(7) . . ? C304 N301 C301 125.7(7) . . ? C302 N302 C303 108.3(7) . . ? C302 N302 Ag2 132.9(6) . . ? C303 N302 Ag2 118.8(6) . . ? C502 N501 C504 106.6(7) . . ? C502 N501 C501 127.6(7) . . ? C504 N501 C501 125.6(7) . . ? C502 N502 C503 109.0(6) . . ? C502 N502 Ag3 130.2(5) . . ? C503 N502 Ag3 120.8(5) . . ? C6 C1 C2 119.5(7) . . ? C6 C1 C11 119.8(8) . . ? C2 C1 C11 120.6(8) . . ? C3 C2 C1 119.1(7) . . ? C3 C2 C21 122.2(8) . . ? C1 C2 C21 118.7(8) . . ? C2 C3 C4 121.2(7) . . ? C2 C3 C31 120.0(8) . . ? C4 C3 C31 118.9(7) . . ? C5 C4 C3 119.1(7) . . ? C5 C4 C41 120.9(7) . . ? C3 C4 C41 120.0(8) . . ? C6 C5 C4 120.6(7) . . ? C6 C5 C51 120.5(8) . . ? C4 C5 C51 118.8(8) . . ? C5 C6 C1 120.3(7) . . ? C5 C6 C61 119.4(8) . . ? C1 C6 C61 120.2(8) . . ? C60 C10 C20 121.6(7) . . ? C60 C10 C101 121.0(8) . . ? C20 C10 C101 117.4(8) . . ? N11 C11 C1 112.8(7) . . ? N11 C11 H10 109.0 . . ? C1 C11 H10 109.0 . . ? N11 C11 H11 109.0 . . ? C1 C11 H11 109.0 . . ? H10 C11 H11 107.8 . . ? N12 C12 N11 111.2(8) . . ? N12 C12 H1 124.4 . . ? N11 C12 H1 124.4 . . ? C14 C13 N12 106.7(7) . . ? C14 C13 H2 126.7 . . ? N12 C13 H2 126.7 . . ? C13 C14 N11 106.1(7) . . ? C13 C14 H3 127.0 . . ? N11 C14 H3 127.0 . . ? C10 C20 C30 118.2(8) . . ? C10 C20 C201 121.7(8) . . ? C30 C20 C201 120.1(8) . . ? C2 C21 H12 109.5 . . ? C2 C21 H13 109.5 . . ? H12 C21 H13 109.5 . . ? C2 C21 H14 109.5 . . ? H12 C21 H14 109.5 . . ? H13 C21 H14 109.5 . . ? C40 C30 C20 119.7(8) . . ? C40 C30 C301 121.2(7) . . ? C20 C30 C301 119.1(8) . . ? N31 C31 C3 114.5(6) . . ? N31 C31 H15 108.6 . . ? C3 C31 H15 108.6 . . ? N31 C31 H16 108.6 . . ? C3 C31 H16 108.6 . . ? H15 C31 H16 107.6 . . ? N32 C32 N31 109.9(7) . . ? N32 C32 H4 125.0 . . ? N31 C32 H4 125.0 . . ? N32 C33 C34 107.7(8) . . ? N32 C33 H5 126.1 . . ? C34 C33 H5 126.1 . . ? C33 C34 N31 107.1(8) . . ? C33 C34 H6 126.5 . . ? N31 C34 H6 126.5 . . ? C50 C40 C30 120.4(7) . . ? C50 C40 C401 119.7(7) . . ? C30 C40 C401 120.0(7) . . ? C4 C41 H17 109.5 . . ? C4 C41 H18 109.5 . . ? H17 C41 H18 109.5 . . ? C4 C41 H19 109.5 . . ? H17 C41 H19 109.5 . . ? H18 C41 H19 109.5 . . ? C40 C50 C60 120.0(7) . . ? C40 C50 C501 120.5(7) . . ? C60 C50 C501 119.5(8) . . ? N51 C51 C5 112.9(6) . . ? N51 C51 H20 109.0 . . ? C5 C51 H20 109.0 . . ? N51 C51 H21 109.0 . . ? C5 C51 H21 109.0 . . ? H20 C51 H21 107.8 . . ? N52 C52 N51 110.5(8) . . ? N52 C52 H7 124.7 . . ? N51 C52 H7 124.7 . . ? C54 C53 N52 108.5(8) . . ? C54 C53 H8 125.8 . . ? N52 C53 H8 125.8 . . ? C53 C54 N51 105.6(7) . . ? C53 C54 H9 127.2 . . ? N51 C54 H9 127.2 . . ? C10 C60 C50 119.9(8) . . ? C10 C60 C601 121.1(8) . . ? C50 C60 C601 119.0(8) . . ? C6 C61 H22 109.5 . . ? C6 C61 H23 109.5 . . ? H22 C61 H23 109.5 . . ? C6 C61 H24 109.5 . . ? H22 C61 H24 109.5 . . ? H23 C61 H24 109.5 . . ? N101 C101 C10 112.9(6) . . ? N101 C101 H34 109.0 . . ? C10 C101 H34 109.0 . . ? N101 C101 H35 109.0 . . ? C10 C101 H35 109.0 . . ? H34 C101 H35 107.8 . . ? N102 C102 N101 108.6(7) . . ? N102 C102 H25 125.7 . . ? N101 C102 H25 125.7 . . ? N102 C103 C104 106.3(7) . . ? N102 C103 H26 126.9 . . ? C104 C103 H26 126.9 . . ? N101 C104 C103 106.2(7) . . ? N101 C104 H27 126.9 . . ? C103 C104 H27 126.9 . . ? C20 C201 H36 109.5 . . ? C20 C201 H37 109.5 . . ? H36 C201 H37 109.5 . . ? C20 C201 H38 109.5 . . ? H36 C201 H38 109.5 . . ? H37 C201 H38 109.5 . . ? N301 C301 C30 116.3(6) . . ? N301 C301 H39 108.2 . . ? C30 C301 H39 108.2 . . ? N301 C301 H40 108.2 . . ? C30 C301 H40 108.2 . . ? H39 C301 H40 107.4 . . ? N302 C302 N301 110.7(7) . . ? N302 C302 H28 124.7 . . ? N301 C302 H28 124.7 . . ? C304 C303 N302 106.4(8) . . ? C304 C303 H29 126.8 . . ? N302 C303 H29 126.8 . . ? N301 C304 C303 107.8(8) . . ? N301 C304 H30 126.1 . . ? C303 C304 H30 126.1 . . ? C40 C401 H41 109.5 . . ? C40 C401 H42 109.5 . . ? H41 C401 H42 109.5 . . ? C40 C401 H43 109.5 . . ? H41 C401 H43 109.5 . . ? H42 C401 H43 109.5 . . ? N501 C501 C50 114.3(6) . . ? N501 C501 H44 108.7 . . ? C50 C501 H44 108.7 . . ? N501 C501 H45 108.7 . . ? C50 C501 H45 108.7 . . ? H44 C501 H45 107.6 . . ? N502 C502 N501 110.4(7) . . ? N502 C502 H31 124.8 . . ? N501 C502 H31 124.8 . . ? C504 C503 N502 107.8(7) . . ? C504 C503 H32 126.1 . . ? N502 C503 H32 126.1 . . ? C503 C504 N501 106.2(7) . . ? C503 C504 H33 126.9 . . ? N501 C504 H33 126.9 . . ? C60 C601 H46 109.5 . . ? C60 C601 H47 109.5 . . ? H46 C601 H47 109.5 . . ? C60 C601 H48 109.5 . . ? H46 C601 H48 109.5 . . ? H47 C601 H48 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 O33 O31B O32 N3 2(3) . . . . ? N3 O31B O32 O33B -8(2) . . . . ? O33 O31B O32 O33B -7(5) . . . . ? O33B O31 O32B N3 33(4) . . . . ? N3 O31 O32B O33 9(2) . . . . ? O33B O31 O32B O33 42(5) . . . . ? O32 O31B O33 N3 -2(3) . . . . ? O32 O31B O33 O32B -2(5) . . . . ? N3 O31B O33 O32B -0.3(19) . . . . ? O31 O32B O33 N3 -9(2) . . . . ? O31 O32B O33 O31B -9(3) . . . . ? N3 O32B O33 O31B 0.3(16) . . . . ? O32B O31 O33B N3 -32(4) . . . . ? O32B O31 O33B O32 -44(4) . . . . ? N3 O31 O33B O32 -11.6(11) . . . . ? O31B O32 O33B O31 21(3) . . . . ? N3 O32 O33B O31 12.4(12) . . . . ? O31B O32 O33B N3 9(3) . . . . ? O32 O31B N3 O31 -50(11) . . . . ? O33 O31B N3 O31 132(10) . . . . ? O33 O31B N3 O32 -179(2) . . . . ? O32 O31B N3 O32B 179(3) . . . . ? O33 O31B N3 O32B 1(3) . . . . ? O32 O31B N3 O33 179(2) . . . . ? O32 O31B N3 O33B 9(3) . . . . ? O33 O31B N3 O33B -170.0(17) . . . . ? O32B O31 N3 O31B -138(11) . . . . ? O33B O31 N3 O31B 64(11) . . . . ? O32B O31 N3 O32 -180(2) . . . . ? O33B O31 N3 O32 22(2) . . . . ? O33B O31 N3 O32B -158(3) . . . . ? O32B O31 N3 O33 -10(2) . . . . ? O33B O31 N3 O33 -168.3(17) . . . . ? O32B O31 N3 O33B 158(3) . . . . ? O33B O32 N3 O31B 172(2) . . . . ? O31B O32 N3 O31 169(2) . . . . ? O33B O32 N3 O31 -19.0(19) . . . . ? O31B O32 N3 O32B -9(39) . . . . ? O33B O32 N3 O32B 163(39) . . . . ? O31B O32 N3 O33 -1(2) . . . . ? O33B O32 N3 O33 170.7(16) . . . . ? O31B O32 N3 O33B -172(2) . . . . ? O31 O32B N3 O31B 170(2) . . . . ? O33 O32B N3 O31B -1(3) . . . . ? O33 O32B N3 O31 -170(2) . . . . ? O31 O32B N3 O32 179(100) . . . . ? O33 O32B N3 O32 8(39) . . . . ? O31 O32B N3 O33 170(2) . . . . ? O31 O32B N3 O33B -19(2) . . . . ? O33 O32B N3 O33B 170.6(16) . . . . ? O32B O33 N3 O31B 180(2) . . . . ? O31B O33 N3 O31 -171.1(18) . . . . ? O32B O33 N3 O31 9(2) . . . . ? O31B O33 N3 O32 0.8(16) . . . . ? O32B O33 N3 O32 -179.6(19) . . . . ? O31B O33 N3 O32B -180(2) . . . . ? O31B O33 N3 O33B 130(7) . . . . ? O32B O33 N3 O33B -51(8) . . . . ? O31 O33B N3 O31B -169.3(19) . . . . ? O32 O33B N3 O31B -5.9(18) . . . . ? O32 O33B N3 O31 163.3(16) . . . . ? O31 O33B N3 O32 -163.3(16) . . . . ? O31 O33B N3 O32B 18(2) . . . . ? O32 O33B N3 O32B -179.1(19) . . . . ? O31 O33B N3 O33 65(7) . . . . ? O32 O33B N3 O33 -132(7) . . . . ? N102 Ag1 N12 C12 180(47) . . . . ? N102 Ag1 N12 C13 -4.4(17) . . . . ? N302 Ag2 N32 C32 -179(100) . . . . ? N302 Ag2 N32 C33 0(3) . . . . ? N502 Ag3 N52 C52 138.3(13) . . . . ? N502 Ag3 N52 C53 -28.8(17) . . . . ? N12 Ag1 N102 C102 -163.2(12) . . . . ? N12 Ag1 N102 C103 16.3(17) . . . . ? N32 Ag2 N302 C302 -163.0(18) . . . . ? N32 Ag2 N302 C303 15(2) . . . . ? N52 Ag3 N502 C502 -156.7(12) . . . . ? N52 Ag3 N502 C503 24.0(17) . . . . ? C6 C1 C2 C3 4.0(10) . . . . ? C11 C1 C2 C3 -174.2(7) . . . . ? C6 C1 C2 C21 -175.6(7) . . . . ? C11 C1 C2 C21 6.3(11) . . . . ? C1 C2 C3 C4 -4.0(11) . . . . ? C21 C2 C3 C4 175.6(7) . . . . ? C1 C2 C3 C31 177.0(6) . . . . ? C21 C2 C3 C31 -3.5(11) . . . . ? C2 C3 C4 C5 2.6(11) . . . . ? C31 C3 C4 C5 -178.4(6) . . . . ? C2 C3 C4 C41 -175.4(7) . . . . ? C31 C3 C4 C41 3.6(10) . . . . ? C3 C4 C5 C6 -1.1(11) . . . . ? C41 C4 C5 C6 176.9(7) . . . . ? C3 C4 C5 C51 175.2(7) . . . . ? C41 C4 C5 C51 -6.8(10) . . . . ? C4 C5 C6 C1 1.1(11) . . . . ? C51 C5 C6 C1 -175.1(7) . . . . ? C4 C5 C6 C61 -175.1(7) . . . . ? C51 C5 C6 C61 8.7(11) . . . . ? C2 C1 C6 C5 -2.6(11) . . . . ? C11 C1 C6 C5 175.6(7) . . . . ? C2 C1 C6 C61 173.6(7) . . . . ? C11 C1 C6 C61 -8.3(11) . . . . ? C12 N11 C11 C1 -14.9(14) . . . . ? C14 N11 C11 C1 168.6(8) . . . . ? C6 C1 C11 N11 97.8(9) . . . . ? C2 C1 C11 N11 -84.1(9) . . . . ? C13 N12 C12 N11 1.0(10) . . . . ? Ag1 N12 C12 N11 177.1(5) . . . . ? C14 N11 C12 N12 -0.7(10) . . . . ? C11 N11 C12 N12 -177.7(8) . . . . ? C12 N12 C13 C14 -0.8(10) . . . . ? Ag1 N12 C13 C14 -177.7(5) . . . . ? N12 C13 C14 N11 0.4(10) . . . . ? C12 N11 C14 C13 0.2(10) . . . . ? C11 N11 C14 C13 177.4(8) . . . . ? C60 C10 C20 C30 -5.0(11) . . . . ? C101 C10 C20 C30 175.1(7) . . . . ? C60 C10 C20 C201 174.8(8) . . . . ? C101 C10 C20 C201 -5.1(11) . . . . ? C10 C20 C30 C40 5.1(11) . . . . ? C201 C20 C30 C40 -174.7(7) . . . . ? C10 C20 C30 C301 -174.9(7) . . . . ? C201 C20 C30 C301 5.3(11) . . . . ? C32 N31 C31 C3 -21.0(13) . . . . ? C34 N31 C31 C3 161.5(10) . . . . ? C2 C3 C31 N31 96.3(9) . . . . ? C4 C3 C31 N31 -82.8(9) . . . . ? C33 N32 C32 N31 -1.0(11) . . . . ? Ag2 N32 C32 N31 178.2(5) . . . . ? C34 N31 C32 N32 0.7(11) . . . . ? C31 N31 C32 N32 -177.1(8) . . . . ? C32 N32 C33 C34 1.0(12) . . . . ? Ag2 N32 C33 C34 -178.3(8) . . . . ? N32 C33 C34 N31 -0.6(14) . . . . ? C32 N31 C34 C33 0.0(13) . . . . ? C31 N31 C34 C33 177.8(9) . . . . ? C20 C30 C40 C50 -4.3(10) . . . . ? C301 C30 C40 C50 175.7(6) . . . . ? C20 C30 C40 C401 175.2(7) . . . . ? C301 C30 C40 C401 -4.8(10) . . . . ? C30 C40 C50 C60 3.1(10) . . . . ? C401 C40 C50 C60 -176.4(7) . . . . ? C30 C40 C50 C501 -174.9(6) . . . . ? C401 C40 C50 C501 5.6(10) . . . . ? C52 N51 C51 C5 -16.3(14) . . . . ? C54 N51 C51 C5 168.1(8) . . . . ? C6 C5 C51 N51 -86.4(10) . . . . ? C4 C5 C51 N51 97.3(9) . . . . ? C53 N52 C52 N51 -1.6(11) . . . . ? Ag3 N52 C52 N51 -170.0(6) . . . . ? C54 N51 C52 N52 0.1(11) . . . . ? C51 N51 C52 N52 -176.2(9) . . . . ? C52 N52 C53 C54 2.5(11) . . . . ? Ag3 N52 C53 C54 172.0(6) . . . . ? N52 C53 C54 N51 -2.3(10) . . . . ? C52 N51 C54 C53 1.4(10) . . . . ? C51 N51 C54 C53 177.8(9) . . . . ? C20 C10 C60 C50 3.9(12) . . . . ? C101 C10 C60 C50 -176.2(7) . . . . ? C20 C10 C60 C601 -175.1(8) . . . . ? C101 C10 C60 C601 4.7(12) . . . . ? C40 C50 C60 C10 -2.9(11) . . . . ? C501 C50 C60 C10 175.1(7) . . . . ? C40 C50 C60 C601 176.2(7) . . . . ? C501 C50 C60 C601 -5.8(11) . . . . ? C102 N101 C101 C10 -7.6(14) . . . . ? C104 N101 C101 C10 175.4(8) . . . . ? C60 C10 C101 N101 -86.5(10) . . . . ? C20 C10 C101 N101 93.4(9) . . . . ? C103 N102 C102 N101 1.0(10) . . . . ? Ag1 N102 C102 N101 -179.5(6) . . . . ? C104 N101 C102 N102 -1.2(11) . . . . ? C101 N101 C102 N102 -178.6(8) . . . . ? C102 N102 C103 C104 -0.4(10) . . . . ? Ag1 N102 C103 C104 -179.9(5) . . . . ? C102 N101 C104 C103 0.9(10) . . . . ? C101 N101 C104 C103 178.3(8) . . . . ? N102 C103 C104 N101 -0.3(10) . . . . ? C302 N301 C301 C30 1.4(12) . . . . ? C304 N301 C301 C30 -179.0(9) . . . . ? C40 C30 C301 N301 86.0(9) . . . . ? C20 C30 C301 N301 -94.0(9) . . . . ? C303 N302 C302 N301 -0.6(10) . . . . ? Ag2 N302 C302 N301 177.9(5) . . . . ? C304 N301 C302 N302 0.8(10) . . . . ? C301 N301 C302 N302 -179.5(8) . . . . ? C302 N302 C303 C304 0.2(11) . . . . ? Ag2 N302 C303 C304 -178.6(7) . . . . ? C302 N301 C304 C303 -0.7(11) . . . . ? C301 N301 C304 C303 179.7(8) . . . . ? N302 C303 C304 N301 0.3(11) . . . . ? C502 N501 C501 C50 26.9(12) . . . . ? C504 N501 C501 C50 -158.4(8) . . . . ? C40 C50 C501 N501 -97.0(9) . . . . ? C60 C50 C501 N501 85.0(9) . . . . ? C503 N502 C502 N501 1.2(10) . . . . ? Ag3 N502 C502 N501 -178.1(5) . . . . ? C504 N501 C502 N502 -1.2(10) . . . . ? C501 N501 C502 N502 174.3(7) . . . . ? C502 N502 C503 C504 -0.8(10) . . . . ? Ag3 N502 C503 C504 178.6(6) . . . . ? N502 C503 C504 N501 0.0(10) . . . . ? C502 N501 C504 C503 0.7(9) . . . . ? C501 N501 C504 C503 -175.0(8) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.443 _refine_diff_density_min -0.910 _refine_diff_density_rms 0.168 #====END