# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_1 _database_code_depnum_ccdc_archive 'CCDC 875403' #TrackingRef 'cif-LinCheng-120328.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H56 Ag3 B3 F12 N8 O4' _chemical_formula_weight 1248.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1) _chemical_absolute_configuration . loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.402(2) _cell_length_b 18.512(4) _cell_length_c 12.824(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.298(3) _cell_angle_gamma 90.00 _cell_volume 2429.6(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.707 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 1.289 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6832 _exptl_absorpt_correction_T_max 0.8819 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18887 _diffrn_reflns_av_R_equivalents 0.0675 _diffrn_reflns_av_sigmaI/netI 0.1256 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9372 _reflns_number_gt 6320 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ; ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 2009) ; _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0103P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.03(3) _refine_ls_number_reflns 9372 _refine_ls_number_parameters 595 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1107 _refine_ls_R_factor_gt 0.0694 _refine_ls_wR_factor_ref 0.0981 _refine_ls_wR_factor_gt 0.0869 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.12106(7) -0.80012(4) 0.06554(5) 0.0347(2) Uani 1 1 d . . . Ag2 Ag 0.13648(7) -0.94523(4) 0.18774(6) 0.0333(2) Uani 1 1 d . . . Ag3 Ag 0.17116(10) -0.79147(5) -0.32374(6) 0.0621(3) Uani 1 1 d . . . B1 B 0.1059(14) -1.1415(7) 0.0856(10) 0.041(3) Uani 1 1 d . . . B2 B 0.5391(13) -0.7965(11) 0.3343(11) 0.055(4) Uani 1 1 d . . . B3 B -0.5266(14) -0.4476(11) 0.2944(14) 0.070(5) Uani 1 1 d . . . F1 F 0.0525(7) -1.1081(4) 0.1637(6) 0.080(2) Uani 1 1 d . . . F2 F 0.2343(7) -1.1352(4) 0.1022(8) 0.112(4) Uani 1 1 d . . . F3 F 0.0579(9) -1.1059(5) -0.0082(6) 0.114(3) Uani 1 1 d . . . F4 F 0.0677(7) -1.2104(4) 0.0737(6) 0.088(2) Uani 1 1 d . . . F5 F 0.6392(7) -0.8483(4) 0.3470(6) 0.073(2) Uani 1 1 d . . . F6 F 0.5077(6) -0.7810(5) 0.2275(5) 0.086(3) Uani 1 1 d . . . F7 F 0.4313(7) -0.8269(4) 0.3652(6) 0.079(2) Uani 1 1 d . . . F8 F 0.5803(8) -0.7369(4) 0.3900(6) 0.091(3) Uani 1 1 d . . . F9 F -0.6528(6) -0.4397(5) 0.2876(5) 0.086(2) Uani 1 1 d . . . F10 F -0.4767(7) -0.5009(4) 0.3675(5) 0.074(2) Uani 1 1 d . . . F11 F -0.4555(9) -0.3902(5) 0.3220(11) 0.186(6) Uani 1 1 d . . . F12 F -0.5026(7) -0.4749(7) 0.1980(6) 0.144(5) Uani 1 1 d . . . C1 C -0.1217(9) -0.9644(5) 0.0407(7) 0.035(3) Uani 1 1 d . . . H1A H -0.0769 -1.0048 0.0231 0.042 Uiso 1 1 calc R . . C2 C -0.2426(9) -0.9488(6) -0.0217(8) 0.038(3) Uani 1 1 d . . . H2A H -0.2774 -0.9768 -0.0801 0.046 Uiso 1 1 calc R . . C3 C -0.3078(10) -0.8893(5) 0.0084(9) 0.045(3) Uani 1 1 d . . . H3A H -0.3882 -0.8762 -0.0313 0.054 Uiso 1 1 calc R . . C4 C -0.2555(10) -0.8495(5) 0.0958(8) 0.039(3) Uani 1 1 d . . . H4A H -0.3015 -0.8110 0.1177 0.047 Uiso 1 1 calc R . . C5 C -0.1321(9) -0.8679(5) 0.1514(8) 0.033(3) Uani 1 1 d . . . C6 C -0.0629(10) -0.8215(5) 0.2401(7) 0.034(3) Uani 1 1 d . . . H6A H -0.1265 -0.7993 0.2769 0.041 Uiso 1 1 calc R . . H6B H -0.0054 -0.8513 0.2904 0.041 Uiso 1 1 calc R . . C7 C 0.1075(9) -0.7277(5) 0.2808(7) 0.031(2) Uani 1 1 d . . . H7A H 0.1713 -0.7636 0.3137 0.037 Uiso 1 1 calc R . . C8 C 0.0472(10) -0.6937(5) 0.3693(7) 0.039(3) Uani 1 1 d . . . H8A H 0.0090 -0.7313 0.4068 0.047 Uiso 1 1 calc R . . H8B H -0.0222 -0.6610 0.3387 0.047 Uiso 1 1 calc R . . C9 C 0.1507(11) -0.6518(7) 0.4488(8) 0.053(4) Uani 1 1 d . . . H9A H 0.1082 -0.6287 0.5014 0.064 Uiso 1 1 calc R . . H9B H 0.2146 -0.6855 0.4852 0.064 Uiso 1 1 calc R . . C10 C 0.2190(11) -0.5956(6) 0.3948(9) 0.048(3) Uani 1 1 d . . . H10A H 0.1564 -0.5601 0.3614 0.057 Uiso 1 1 calc R . . H10B H 0.2837 -0.5710 0.4466 0.057 Uiso 1 1 calc R . . C11 C 0.2838(10) -0.6307(6) 0.3134(8) 0.041(3) Uani 1 1 d . . . H11A H 0.3493 -0.6645 0.3475 0.049 Uiso 1 1 calc R . . H11B H 0.3273 -0.5943 0.2778 0.049 Uiso 1 1 calc R . . C12 C 0.1811(10) -0.6715(5) 0.2304(8) 0.036(3) Uani 1 1 d . . . H12A H 0.1177 -0.6360 0.1956 0.043 Uiso 1 1 calc R . . C13 C 0.2832(10) -0.6528(6) 0.0707(8) 0.043(3) Uani 1 1 d . . . H13A H 0.3483 -0.6200 0.1079 0.052 Uiso 1 1 calc R . . H13B H 0.2073 -0.6246 0.0397 0.052 Uiso 1 1 calc R . . C14 C 0.3370(11) -0.6905(5) -0.0153(8) 0.033(3) Uani 1 1 d . . . C15 C 0.4706(11) -0.7010(6) -0.0072(10) 0.048(3) Uani 1 1 d . . . H15A H 0.5274 -0.6856 0.0531 0.057 Uiso 1 1 calc R . . C16 C 0.5201(11) -0.7344(6) -0.0891(10) 0.050(3) Uani 1 1 d . . . H16A H 0.6097 -0.7402 -0.0850 0.060 Uiso 1 1 calc R . . C17 C 0.4332(13) -0.7591(6) -0.1771(11) 0.060(4) Uani 1 1 d . . . H17A H 0.4651 -0.7826 -0.2313 0.072 Uiso 1 1 calc R . . C18 C 0.2599(10) -0.7148(6) -0.1069(8) 0.037(3) Uani 1 1 d . . . H18A H 0.1703 -0.7068 -0.1157 0.044 Uiso 1 1 calc R . . C19 C 0.0003(9) -0.8783(5) -0.1401(7) 0.033(3) Uani 1 1 d . . . H19A H -0.0663 -0.8455 -0.1355 0.040 Uiso 1 1 calc R . . C20 C -0.0172(10) -0.9266(5) -0.2217(7) 0.036(3) Uani 1 1 d . . . H20A H -0.0961 -0.9283 -0.2691 0.043 Uiso 1 1 calc R . . C21 C 0.0836(10) -0.9731(5) -0.2333(7) 0.036(3) Uani 1 1 d . . . H21A H 0.0750 -1.0052 -0.2899 0.043 Uiso 1 1 calc R . . C22 C 0.1967(10) -0.9706(5) -0.1594(7) 0.040(3) Uani 1 1 d . . . H22A H 0.2664 -1.0007 -0.1659 0.048 Uiso 1 1 calc R . . C23 C 0.2059(9) -0.9238(5) -0.0763(7) 0.029(2) Uani 1 1 d . . . C24 C 0.3282(9) -0.9247(5) 0.0087(7) 0.032(3) Uani 1 1 d . . . H24A H 0.4018 -0.9417 -0.0216 0.038 Uiso 1 1 calc R . . H24B H 0.3475 -0.8761 0.0353 0.038 Uiso 1 1 calc R . . C25 C 0.4311(9) -0.9824(5) 0.1752(7) 0.032(2) Uani 1 1 d . . . H25A H 0.4677 -0.9343 0.1937 0.038 Uiso 1 1 calc R . . C26 C 0.5342(9) -1.0259(5) 0.1337(7) 0.035(3) Uani 1 1 d . . . H26A H 0.5000 -1.0737 0.1140 0.042 Uiso 1 1 calc R . . H26B H 0.5538 -1.0028 0.0705 0.042 Uiso 1 1 calc R . . C27 C 0.6588(9) -1.0331(6) 0.2141(7) 0.040(3) Uani 1 1 d . . . H27A H 0.6963 -0.9857 0.2314 0.048 Uiso 1 1 calc R . . H27B H 0.7217 -1.0617 0.1845 0.048 Uiso 1 1 calc R . . C28 C 0.6297(10) -1.0693(6) 0.3140(8) 0.043(3) Uani 1 1 d . . . H28A H 0.6004 -1.1184 0.2975 0.052 Uiso 1 1 calc R . . H28B H 0.7092 -1.0715 0.3666 0.052 Uiso 1 1 calc R . . C29 C 0.5279(9) -1.0295(6) 0.3586(8) 0.044(3) Uani 1 1 d . . . H29A H 0.5631 -0.9830 0.3846 0.052 Uiso 1 1 calc R . . H29B H 0.5077 -1.0563 0.4186 0.052 Uiso 1 1 calc R . . C30 C 0.3988(9) -1.0167(5) 0.2779(7) 0.032(2) Uani 1 1 d . . . H30A H 0.3615 -1.0645 0.2583 0.038 Uiso 1 1 calc R . . C31 C 0.2464(10) -1.0130(6) 0.4047(8) 0.038(3) Uani 1 1 d . . . H31A H 0.3179 -1.0235 0.4623 0.046 Uiso 1 1 calc R . . H31B H 0.2073 -1.0585 0.3782 0.046 Uiso 1 1 calc R . . C32 C 0.1456(10) -0.9678(5) 0.4459(8) 0.035(3) Uani 1 1 d . . . C33 C 0.0111(10) -0.9812(5) 0.4166(8) 0.042(3) Uani 1 1 d . . . H33A H -0.0188 -1.0196 0.3720 0.051 Uiso 1 1 calc R . . C34 C -0.0747(10) -0.9373(7) 0.4545(8) 0.044(3) Uani 1 1 d . . . H34A H -0.1642 -0.9457 0.4374 0.053 Uiso 1 1 calc R . . C35 C -0.0269(13) -0.8801(6) 0.5189(8) 0.050(3) Uani 1 1 d . . . H35A H -0.0867 -0.8493 0.5420 0.060 Uiso 1 1 calc R . . C36 C 0.1800(10) -0.9110(6) 0.5126(7) 0.039(3) Uani 1 1 d . . . H36A H 0.2691 -0.9028 0.5339 0.047 Uiso 1 1 calc R . . N1 N -0.0659(7) -0.9251(4) 0.1242(6) 0.032(2) Uani 1 1 d . . . N2 N 0.0132(7) -0.7653(4) 0.1992(6) 0.031(2) Uani 1 1 d . . . H2B H -0.0455 -0.7312 0.1704 0.037 Uiso 1 1 calc R . . N3 N 0.2457(7) -0.7059(4) 0.1467(6) 0.031(2) Uani 1 1 d . . . H3B H 0.3214 -0.7257 0.1812 0.037 Uiso 1 1 calc R . . N4 N 0.3067(10) -0.7497(5) -0.1848(7) 0.047(3) Uani 1 1 d . . . N5 N 0.1104(7) -0.8758(4) -0.0653(6) 0.030(2) Uani 1 1 d . . . N6 N 0.3091(7) -0.9725(4) 0.0965(6) 0.033(2) Uani 1 1 d . . . H6C H 0.2899 -1.0167 0.0668 0.040 Uiso 1 1 calc R . . N7 N 0.2982(8) -0.9752(4) 0.3180(6) 0.033(2) Uani 1 1 d . . . H7B H 0.3360 -0.9334 0.3456 0.040 Uiso 1 1 calc R . . N8 N 0.1008(9) -0.8663(5) 0.5503(7) 0.048(2) Uani 1 1 d . . . O1W O -0.0026(9) -0.6971(5) -0.3307(6) 0.121(4) Uani 1 1 d . . . H1WA H -0.0783 -0.7000 -0.3816 0.145 Uiso 1 1 calc R . . H1WB H 0.0085 -0.6592 -0.2823 0.145 Uiso 1 1 calc R . . O2W O -0.2242(8) -0.6668(4) 0.1433(6) 0.074(3) Uani 1 1 d . . . H2WA H -0.1749 -0.6488 0.1039 0.088 Uiso 1 1 d R . . H2WB H -0.2522 -0.6498 0.1966 0.088 Uiso 1 1 d R . . O3W O -0.3103(12) -0.6108(5) 0.3167(9) 0.147(5) Uani 1 1 d . . . H3WA H -0.3458 -0.5696 0.3180 0.177 Uiso 1 1 d R . . H3WB H -0.3423 -0.6490 0.3388 0.177 Uiso 1 1 d R . . O4W O -0.2743(13) -0.7558(8) -0.3976(11) 0.287(12) Uani 1 1 d . . . H4WA H -0.3495 -0.7506 -0.4356 0.344 Uiso 1 1 d R . . H4WB H -0.2557 -0.7478 -0.3313 0.344 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0439(5) 0.0276(4) 0.0303(4) -0.0039(4) 0.0004(4) -0.0013(5) Ag2 0.0297(4) 0.0342(4) 0.0330(4) 0.0011(4) -0.0023(3) 0.0020(4) Ag3 0.0912(8) 0.0601(7) 0.0360(5) -0.0082(6) 0.0138(5) -0.0052(7) B1 0.052(10) 0.032(8) 0.041(8) -0.005(6) 0.009(7) -0.009(7) B2 0.036(9) 0.059(10) 0.064(10) 0.014(10) -0.006(7) 0.012(10) B3 0.035(9) 0.064(11) 0.098(13) 0.027(12) -0.018(9) -0.037(10) F1 0.111(7) 0.058(5) 0.071(6) 0.004(4) 0.016(5) 0.001(5) F2 0.031(5) 0.065(5) 0.230(11) -0.051(6) -0.003(5) -0.011(4) F3 0.151(9) 0.116(7) 0.082(6) 0.035(6) 0.036(6) 0.072(7) F4 0.111(6) 0.055(5) 0.105(6) -0.021(4) 0.039(5) -0.038(5) F5 0.066(5) 0.063(5) 0.081(6) 0.008(4) -0.012(4) 0.012(4) F6 0.079(5) 0.109(8) 0.067(5) 0.015(5) 0.005(4) 0.043(5) F7 0.067(5) 0.068(5) 0.105(6) -0.011(4) 0.030(5) -0.004(4) F8 0.114(7) 0.048(5) 0.100(6) -0.026(5) -0.008(5) -0.011(5) F9 0.051(4) 0.105(6) 0.091(6) 0.011(5) -0.020(4) -0.003(5) F10 0.069(5) 0.074(5) 0.067(5) 0.018(4) -0.022(4) -0.013(4) F11 0.101(7) 0.109(8) 0.303(15) 0.125(9) -0.088(9) -0.064(6) F12 0.057(5) 0.309(17) 0.064(6) 0.052(8) 0.005(5) 0.030(7) C1 0.034(6) 0.045(7) 0.028(6) 0.002(5) 0.008(5) 0.022(5) C2 0.031(6) 0.023(5) 0.055(7) 0.000(6) -0.009(5) -0.009(6) C3 0.034(7) 0.029(6) 0.065(8) 0.020(6) -0.011(6) -0.007(5) C4 0.040(7) 0.033(6) 0.044(7) -0.010(5) 0.008(6) 0.001(5) C5 0.032(6) 0.026(6) 0.037(6) -0.011(5) -0.002(5) -0.003(5) C6 0.041(7) 0.025(6) 0.036(6) -0.003(5) 0.009(5) 0.004(5) C7 0.031(6) 0.028(6) 0.029(6) 0.000(5) -0.008(5) -0.006(5) C8 0.055(8) 0.033(6) 0.029(6) -0.008(5) 0.006(5) -0.005(6) C9 0.068(9) 0.060(9) 0.027(7) -0.020(6) -0.006(6) 0.002(7) C10 0.043(8) 0.044(8) 0.051(8) -0.018(6) -0.010(6) -0.002(6) C11 0.045(8) 0.040(7) 0.036(7) -0.008(6) 0.000(6) -0.020(6) C12 0.048(7) 0.022(6) 0.042(7) -0.011(5) 0.014(6) -0.005(5) C13 0.044(7) 0.036(7) 0.045(7) -0.011(6) -0.005(6) -0.001(6) C14 0.043(7) 0.028(6) 0.025(6) 0.003(5) 0.001(5) -0.002(5) C15 0.043(9) 0.027(6) 0.069(8) 0.022(6) 0.000(7) -0.003(6) C16 0.033(7) 0.029(7) 0.090(10) 0.017(7) 0.020(7) 0.005(6) C17 0.063(10) 0.034(7) 0.095(12) 0.012(7) 0.046(9) 0.009(7) C18 0.021(6) 0.049(7) 0.041(7) 0.016(6) 0.003(5) 0.005(5) C19 0.034(6) 0.031(6) 0.032(6) 0.010(5) 0.000(5) -0.005(5) C20 0.032(6) 0.036(7) 0.036(6) -0.004(5) -0.001(5) -0.008(5) C21 0.045(7) 0.035(6) 0.026(6) -0.009(5) 0.005(5) 0.002(5) C22 0.041(7) 0.041(7) 0.037(7) -0.016(5) 0.001(5) 0.007(5) C23 0.031(6) 0.028(6) 0.027(6) 0.010(4) 0.006(5) -0.003(5) C24 0.021(6) 0.030(7) 0.040(7) 0.001(5) -0.008(5) 0.004(5) C25 0.038(6) 0.021(5) 0.038(6) -0.003(5) 0.011(5) -0.001(5) C26 0.032(7) 0.034(6) 0.037(6) 0.004(5) 0.005(5) 0.005(5) C27 0.028(7) 0.052(7) 0.041(7) -0.002(5) 0.009(5) -0.004(5) C28 0.031(7) 0.060(8) 0.036(7) 0.007(6) 0.000(5) 0.026(6) C29 0.034(7) 0.055(8) 0.039(7) 0.009(6) -0.002(5) 0.018(6) C30 0.028(6) 0.030(6) 0.035(6) -0.002(5) 0.001(5) -0.007(5) C31 0.049(8) 0.035(7) 0.030(6) 0.003(5) 0.006(6) -0.005(6) C32 0.036(7) 0.036(7) 0.031(6) 0.010(5) 0.004(5) -0.002(5) C33 0.042(8) 0.037(7) 0.043(7) 0.004(5) -0.005(6) -0.009(6) C34 0.029(6) 0.059(8) 0.044(7) 0.009(7) 0.002(5) 0.005(7) C35 0.083(10) 0.045(8) 0.024(6) 0.003(5) 0.014(6) 0.019(7) C36 0.035(7) 0.055(8) 0.025(6) -0.003(5) -0.003(5) 0.012(6) N1 0.036(5) 0.032(6) 0.026(5) -0.003(4) 0.002(4) 0.000(4) N2 0.030(5) 0.023(4) 0.037(5) 0.006(4) -0.003(4) -0.006(4) N3 0.034(5) 0.028(5) 0.031(5) 0.006(4) 0.004(4) 0.001(4) N4 0.069(7) 0.035(6) 0.044(6) 0.006(5) 0.029(5) 0.004(5) N5 0.030(5) 0.023(5) 0.034(5) 0.014(4) 0.001(4) -0.002(4) N6 0.039(5) 0.029(5) 0.024(5) 0.004(4) -0.017(4) 0.006(4) N7 0.035(5) 0.032(5) 0.036(5) -0.001(4) 0.017(4) -0.003(4) N8 0.040(6) 0.064(7) 0.042(6) 0.005(5) 0.008(5) 0.012(6) O1W 0.138(9) 0.167(11) 0.053(6) -0.016(6) 0.006(6) 0.090(9) O2W 0.076(7) 0.058(6) 0.080(7) -0.003(5) -0.003(5) -0.002(5) O3W 0.216(13) 0.057(7) 0.210(13) 0.005(8) 0.147(11) -0.005(8) O4W 0.233(16) 0.26(2) 0.268(17) -0.153(15) -0.226(14) 0.138(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N5 2.174(8) . ? Ag1 N2 2.302(7) . ? Ag1 N3 2.308(7) . ? Ag1 Ag2 3.0997(12) . ? Ag2 N1 2.150(8) . ? Ag2 N7 2.219(8) . ? Ag2 N6 2.366(8) . ? Ag3 N8 2.155(9) 1_554 ? Ag3 N4 2.205(10) . ? Ag3 O1W 2.504(9) . ? B1 F2 1.319(14) . ? B1 F4 1.337(13) . ? B1 F1 1.376(13) . ? B1 F3 1.383(14) . ? B2 F8 1.342(18) . ? B2 F7 1.375(15) . ? B2 F6 1.380(14) . ? B2 F5 1.402(15) . ? B3 F9 1.307(15) . ? B3 F11 1.308(18) . ? B3 F10 1.395(17) . ? B3 F12 1.40(2) . ? C1 N1 1.339(11) . ? C1 C2 1.395(11) . ? C1 H1A 0.9300 . ? C2 C3 1.384(13) . ? C2 H2A 0.9300 . ? C3 C4 1.371(13) . ? C3 H3A 0.9300 . ? C4 C5 1.394(12) . ? C4 H4A 0.9300 . ? C5 N1 1.343(11) . ? C5 C6 1.502(11) . ? C6 N2 1.460(10) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 N2 1.476(10) . ? C7 C12 1.504(12) . ? C7 C8 1.527(12) . ? C7 H7A 0.9800 . ? C8 C9 1.552(13) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.496(14) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.489(13) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.562(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 N3 1.506(11) . ? C12 H12A 0.9800 . ? C13 N3 1.484(12) . ? C13 C14 1.496(13) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C18 1.374(13) . ? C14 C15 1.389(14) . ? C15 C16 1.394(15) . ? C15 H15A 0.9300 . ? C16 C17 1.391(15) . ? C16 H16A 0.9300 . ? C17 N4 1.313(13) . ? C17 H17A 0.9300 . ? C18 N4 1.352(13) . ? C18 H18A 0.9300 . ? C19 N5 1.356(11) . ? C19 C20 1.365(12) . ? C19 H19A 0.9300 . ? C20 C21 1.385(12) . ? C20 H20A 0.9300 . ? C21 C22 1.373(12) . ? C21 H21A 0.9300 . ? C22 C23 1.363(12) . ? C22 H22A 0.9300 . ? C23 N5 1.359(11) . ? C23 C24 1.520(11) . ? C24 N6 1.473(11) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 N6 1.485(10) . ? C25 C26 1.512(12) . ? C25 C30 1.552(12) . ? C25 H25A 0.9800 . ? C26 C27 1.511(12) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.523(13) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.486(12) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.560(12) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 N7 1.464(11) . ? C30 H30A 0.9800 . ? C31 N7 1.494(11) . ? C31 C32 1.510(13) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C36 1.362(13) . ? C32 C33 1.405(13) . ? C33 C34 1.360(13) . ? C33 H33A 0.9300 . ? C34 C35 1.379(14) . ? C34 H34A 0.9300 . ? C35 N8 1.341(13) . ? C35 H35A 0.9300 . ? C36 N8 1.319(12) . ? C36 H36A 0.9300 . ? N2 H2B 0.9100 . ? N3 H3B 0.9100 . ? N6 H6C 0.9100 . ? N7 H7B 0.9100 . ? N8 Ag3 2.155(9) 1_556 ? O1W H1WA 0.9300 . ? O1W H1WB 0.9300 . ? O2W H2WA 0.8500 . ? O2W H2WB 0.8500 . ? O3W H3WA 0.8499 . ? O3W H3WB 0.8500 . ? O4W H4WA 0.8500 . ? O4W H4WB 0.8501 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Ag1 N2 142.2(3) . . ? N5 Ag1 N3 141.5(3) . . ? N2 Ag1 N3 76.2(3) . . ? N5 Ag1 Ag2 79.77(19) . . ? N2 Ag1 Ag2 81.61(18) . . ? N3 Ag1 Ag2 116.95(19) . . ? N1 Ag2 N7 152.6(3) . . ? N1 Ag2 N6 128.9(3) . . ? N7 Ag2 N6 77.2(3) . . ? N1 Ag2 Ag1 72.5(2) . . ? N7 Ag2 Ag1 124.1(2) . . ? N6 Ag2 Ag1 84.84(17) . . ? N8 Ag3 N4 156.0(4) 1_554 . ? N8 Ag3 O1W 106.0(3) 1_554 . ? N4 Ag3 O1W 97.9(3) . . ? F2 B1 F4 112.0(11) . . ? F2 B1 F1 111.8(11) . . ? F4 B1 F1 111.1(11) . . ? F2 B1 F3 107.2(11) . . ? F4 B1 F3 107.6(11) . . ? F1 B1 F3 106.8(10) . . ? F8 B2 F7 112.4(13) . . ? F8 B2 F6 110.7(14) . . ? F7 B2 F6 108.1(10) . . ? F8 B2 F5 109.9(10) . . ? F7 B2 F5 108.3(13) . . ? F6 B2 F5 107.3(12) . . ? F9 B3 F11 116.0(18) . . ? F9 B3 F10 111.9(12) . . ? F11 B3 F10 105.6(11) . . ? F9 B3 F12 108.6(12) . . ? F11 B3 F12 110.5(14) . . ? F10 B3 F12 103.6(15) . . ? N1 C1 C2 124.3(9) . . ? N1 C1 H1A 117.9 . . ? C2 C1 H1A 117.9 . . ? C3 C2 C1 116.2(9) . . ? C3 C2 H2A 121.9 . . ? C1 C2 H2A 121.9 . . ? C4 C3 C2 120.9(10) . . ? C4 C3 H3A 119.6 . . ? C2 C3 H3A 119.6 . . ? C3 C4 C5 118.8(9) . . ? C3 C4 H4A 120.6 . . ? C5 C4 H4A 120.6 . . ? N1 C5 C4 121.8(9) . . ? N1 C5 C6 116.7(8) . . ? C4 C5 C6 121.4(9) . . ? N2 C6 C5 110.6(8) . . ? N2 C6 H6A 109.5 . . ? C5 C6 H6A 109.5 . . ? N2 C6 H6B 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? N2 C7 C12 110.3(8) . . ? N2 C7 C8 114.3(8) . . ? C12 C7 C8 110.1(8) . . ? N2 C7 H7A 107.3 . . ? C12 C7 H7A 107.3 . . ? C8 C7 H7A 107.3 . . ? C7 C8 C9 111.4(9) . . ? C7 C8 H8A 109.4 . . ? C9 C8 H8A 109.4 . . ? C7 C8 H8B 109.4 . . ? C9 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C10 C9 C8 112.0(9) . . ? C10 C9 H9A 109.2 . . ? C8 C9 H9A 109.2 . . ? C10 C9 H9B 109.2 . . ? C8 C9 H9B 109.2 . . ? H9A C9 H9B 107.9 . . ? C11 C10 C9 109.5(9) . . ? C11 C10 H10A 109.8 . . ? C9 C10 H10A 109.8 . . ? C11 C10 H10B 109.8 . . ? C9 C10 H10B 109.8 . . ? H10A C10 H10B 108.2 . . ? C10 C11 C12 110.4(9) . . ? C10 C11 H11A 109.6 . . ? C12 C11 H11A 109.6 . . ? C10 C11 H11B 109.6 . . ? C12 C11 H11B 109.6 . . ? H11A C11 H11B 108.1 . . ? C7 C12 N3 109.9(8) . . ? C7 C12 C11 112.3(8) . . ? N3 C12 C11 110.6(8) . . ? C7 C12 H12A 107.9 . . ? N3 C12 H12A 107.9 . . ? C11 C12 H12A 107.9 . . ? N3 C13 C14 110.6(8) . . ? N3 C13 H13A 109.5 . . ? C14 C13 H13A 109.5 . . ? N3 C13 H13B 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C18 C14 C15 116.2(10) . . ? C18 C14 C13 123.0(10) . . ? C15 C14 C13 120.8(10) . . ? C14 C15 C16 120.3(11) . . ? C14 C15 H15A 119.8 . . ? C16 C15 H15A 119.8 . . ? C17 C16 C15 118.9(11) . . ? C17 C16 H16A 120.6 . . ? C15 C16 H16A 120.6 . . ? N4 C17 C16 121.0(12) . . ? N4 C17 H17A 119.5 . . ? C16 C17 H17A 119.5 . . ? N4 C18 C14 123.8(10) . . ? N4 C18 H18A 118.1 . . ? C14 C18 H18A 118.1 . . ? N5 C19 C20 123.0(10) . . ? N5 C19 H19A 118.5 . . ? C20 C19 H19A 118.5 . . ? C19 C20 C21 119.3(9) . . ? C19 C20 H20A 120.3 . . ? C21 C20 H20A 120.3 . . ? C22 C21 C20 118.5(9) . . ? C22 C21 H21A 120.8 . . ? C20 C21 H21A 120.8 . . ? C23 C22 C21 119.5(10) . . ? C23 C22 H22A 120.2 . . ? C21 C22 H22A 120.2 . . ? N5 C23 C22 123.1(9) . . ? N5 C23 C24 117.8(8) . . ? C22 C23 C24 119.1(9) . . ? N6 C24 C23 110.2(7) . . ? N6 C24 H24A 109.6 . . ? C23 C24 H24A 109.6 . . ? N6 C24 H24B 109.6 . . ? C23 C24 H24B 109.6 . . ? H24A C24 H24B 108.1 . . ? N6 C25 C26 113.6(8) . . ? N6 C25 C30 109.8(7) . . ? C26 C25 C30 110.8(8) . . ? N6 C25 H25A 107.5 . . ? C26 C25 H25A 107.5 . . ? C30 C25 H25A 107.5 . . ? C27 C26 C25 112.5(8) . . ? C27 C26 H26A 109.1 . . ? C25 C26 H26A 109.1 . . ? C27 C26 H26B 109.1 . . ? C25 C26 H26B 109.1 . . ? H26A C26 H26B 107.8 . . ? C26 C27 C28 109.8(8) . . ? C26 C27 H27A 109.7 . . ? C28 C27 H27A 109.7 . . ? C26 C27 H27B 109.7 . . ? C28 C27 H27B 109.7 . . ? H27A C27 H27B 108.2 . . ? C29 C28 C27 111.6(8) . . ? C29 C28 H28A 109.3 . . ? C27 C28 H28A 109.3 . . ? C29 C28 H28B 109.3 . . ? C27 C28 H28B 109.3 . . ? H28A C28 H28B 108.0 . . ? C28 C29 C30 114.1(9) . . ? C28 C29 H29A 108.7 . . ? C30 C29 H29A 108.7 . . ? C28 C29 H29B 108.7 . . ? C30 C29 H29B 108.7 . . ? H29A C29 H29B 107.6 . . ? N7 C30 C25 111.1(8) . . ? N7 C30 C29 115.5(8) . . ? C25 C30 C29 109.5(8) . . ? N7 C30 H30A 106.8 . . ? C25 C30 H30A 106.8 . . ? C29 C30 H30A 106.8 . . ? N7 C31 C32 111.5(8) . . ? N7 C31 H31A 109.3 . . ? C32 C31 H31A 109.3 . . ? N7 C31 H31B 109.3 . . ? C32 C31 H31B 109.3 . . ? H31A C31 H31B 108.0 . . ? C36 C32 C33 116.3(10) . . ? C36 C32 C31 121.8(10) . . ? C33 C32 C31 121.9(10) . . ? C34 C33 C32 118.9(10) . . ? C34 C33 H33A 120.5 . . ? C32 C33 H33A 120.5 . . ? C33 C34 C35 118.9(10) . . ? C33 C34 H34A 120.5 . . ? C35 C34 H34A 120.5 . . ? N8 C35 C34 123.9(11) . . ? N8 C35 H35A 118.1 . . ? C34 C35 H35A 118.1 . . ? N8 C36 C32 127.0(11) . . ? N8 C36 H36A 116.5 . . ? C32 C36 H36A 116.5 . . ? C1 N1 C5 117.9(8) . . ? C1 N1 Ag2 117.6(6) . . ? C5 N1 Ag2 123.5(6) . . ? C6 N2 C7 114.6(7) . . ? C6 N2 Ag1 115.8(5) . . ? C7 N2 Ag1 108.0(6) . . ? C6 N2 H2B 105.8 . . ? C7 N2 H2B 105.8 . . ? Ag1 N2 H2B 105.8 . . ? C13 N3 C12 113.1(7) . . ? C13 N3 Ag1 113.4(5) . . ? C12 N3 Ag1 110.8(5) . . ? C13 N3 H3B 106.3 . . ? C12 N3 H3B 106.3 . . ? Ag1 N3 H3B 106.3 . . ? C17 N4 C18 119.7(11) . . ? C17 N4 Ag3 120.1(8) . . ? C18 N4 Ag3 120.2(8) . . ? C19 N5 C23 116.5(9) . . ? C19 N5 Ag1 119.2(7) . . ? C23 N5 Ag1 124.3(6) . . ? C24 N6 C25 112.2(7) . . ? C24 N6 Ag2 117.9(5) . . ? C25 N6 Ag2 108.8(5) . . ? C24 N6 H6C 105.7 . . ? C25 N6 H6C 105.7 . . ? Ag2 N6 H6C 105.7 . . ? C30 N7 C31 113.0(8) . . ? C30 N7 Ag2 111.1(6) . . ? C31 N7 Ag2 110.6(6) . . ? C30 N7 H7B 107.3 . . ? C31 N7 H7B 107.3 . . ? Ag2 N7 H7B 107.3 . . ? C36 N8 C35 114.9(10) . . ? C36 N8 Ag3 121.8(8) . 1_556 ? C35 N8 Ag3 122.2(8) . 1_556 ? Ag3 O1W H1WA 120.0 . . ? Ag3 O1W H1WB 120.0 . . ? H1WA O1W H1WB 120.0 . . ? H2WA O2W H2WB 131.5 . . ? H3WA O3W H3WB 122.8 . . ? H4WA O4W H4WB 125.0 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2B O2W 0.91 2.18 3.050(11) 159.1 . N3 H3B F6 0.91 2.18 3.070(10) 166.8 . N6 H6C F2 0.91 2.33 3.115(11) 143.9 . N7 H7B F7 0.91 2.20 3.085(11) 163.8 . O1W H1WA O4W 0.93 2.26 3.005(17) 136.6 . O1W H1WB F1 0.93 1.99 2.822(11) 148.2 2 O2W H2WA F3 0.85 2.04 2.888(12) 179.5 2 O2W H2WB O3W 0.85 1.89 2.745(13) 178.5 . O3W H3WA F10 0.85 2.04 2.823(12) 151.8 . O3W H3WB F8 0.85 1.98 2.830(12) 179.0 1_455 O4W H4WA F8 0.85 2.24 2.890(13) 133.4 1_454 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.304 _refine_diff_density_min -0.843 _refine_diff_density_rms 0.118 data_2 _database_code_depnum_ccdc_archive 'CCDC 875404' #TrackingRef 'cif-LinCheng-120328.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C73 H104 Ag5 B4 F16 N17 O6' _chemical_formula_weight 2202.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1) _chemical_absolute_configuration . loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.6526(14) _cell_length_b 17.5146(17) _cell_length_c 19.2169(19) _cell_angle_alpha 90.00 _cell_angle_beta 93.6670(10) _cell_angle_gamma 90.00 _cell_volume 4585.7(8) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2216 _exptl_absorpt_coefficient_mu 1.138 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7641 _exptl_absorpt_correction_T_max 0.8214 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34445 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_av_sigmaI/netI 0.0852 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 26.00 _reflns_number_total 17138 _reflns_number_gt 11779 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ; ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 2009) ; _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(3) _refine_ls_number_reflns 17138 _refine_ls_number_parameters 1099 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0921 _refine_ls_R_factor_gt 0.0572 _refine_ls_wR_factor_ref 0.1448 _refine_ls_wR_factor_gt 0.1241 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.021 _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 -0.03575(5) 0.92256(4) 1.04563(4) 0.0495(2) Uani 1 1 d . . . Ag2 Ag -0.06651(5) 1.09949(4) 1.03561(4) 0.04628(19) Uani 1 1 d . . . Ag3 Ag 0.48770(5) 1.48054(4) 1.42528(4) 0.0491(2) Uani 1 1 d . . . Ag4 Ag 0.59487(5) 1.33268(4) 1.44414(4) 0.0518(2) Uani 1 1 d . . . Ag5 Ag 0.18941(5) 1.29758(5) 1.17819(4) 0.0581(2) Uani 1 1 d . . . B1 B -0.3218(10) 0.9814(9) 1.1909(7) 0.061(4) Uani 1 1 d . . . B2 B 0.1299(9) 1.1857(9) 1.4699(8) 0.065(4) Uani 1 1 d . . . B3 B 0.5978(9) 1.3955(7) 1.1659(8) 0.057(3) Uani 1 1 d . . . B4 B 0.4290(6) 1.6548(6) 1.4764(5) 0.040(3) Uani 1 1 d D . . F1 F -0.4178(12) 0.9959(8) 1.1543(12) 0.263(10) Uani 1 1 d . . . F2 F -0.3243(10) 1.0364(6) 1.2348(6) 0.147(4) Uani 1 1 d . . . F3 F -0.2555(6) 0.9929(4) 1.1457(5) 0.122(3) Uani 1 1 d . . . F4 F -0.3327(6) 0.9114(4) 1.2094(4) 0.092(2) Uani 1 1 d . . . F5 F 0.0922(6) 1.2092(6) 1.5308(4) 0.107(3) Uani 1 1 d . . . F6 F 0.1237(5) 1.2431(4) 1.4207(3) 0.082(2) Uani 1 1 d . . . F7 F 0.0798(6) 1.1227(5) 1.4425(5) 0.109(3) Uani 1 1 d . . . F8 F 0.2279(4) 1.1671(4) 1.4840(4) 0.0766(19) Uani 1 1 d . . . F9 F 0.6450(10) 1.4550(7) 1.1377(7) 0.184(5) Uani 1 1 d . . . F10 F 0.5209(8) 1.4069(7) 1.1997(9) 0.230(9) Uani 1 1 d . . . F11 F 0.5889(10) 1.3353(8) 1.1249(7) 0.187(5) Uani 1 1 d . . . F12 F 0.6630(12) 1.3747(11) 1.2112(8) 0.267(10) Uani 1 1 d . . . F13 F 0.4536(14) 1.7089(8) 1.4327(8) 0.274(10) Uani 1 1 d D . . F14 F 0.3649(8) 1.6838(11) 1.5163(7) 0.250(8) Uani 1 1 d D . . F15 F 0.3852(12) 1.5934(9) 1.4470(10) 0.306(11) Uani 1 1 d D . . F16 F 0.5098(6) 1.6302(5) 1.5090(5) 0.129(3) Uani 1 1 d D . . C1 C 0.1276(8) 1.1004(7) 0.9677(7) 0.072(3) Uani 1 1 d . . . H1A H 0.0865 1.1234 0.9318 0.087 Uiso 1 1 calc R . . C2 C 0.2257(10) 1.0823(7) 0.9564(8) 0.086(4) Uani 1 1 d . . . H2A H 0.2505 1.0890 0.9117 0.104 Uiso 1 1 calc R . . C3 C 0.2850(10) 1.0547(10) 1.0110(11) 0.110(6) Uani 1 1 d . . . H3A H 0.3525 1.0455 1.0051 0.132 Uiso 1 1 calc R . . C4 C 0.2466(9) 1.0404(9) 1.0744(10) 0.107(5) Uani 1 1 d . . . H4A H 0.2877 1.0214 1.1123 0.128 Uiso 1 1 calc R . . C5 C 0.1486(7) 1.0536(7) 1.0828(6) 0.061(3) Uani 1 1 d . . . C6 C 0.1037(8) 1.0366(7) 1.1495(6) 0.063(3) Uani 1 1 d . . . H6A H 0.0518 1.0746 1.1572 0.076 Uiso 1 1 calc R . . H6B H 0.1543 1.0405 1.1886 0.076 Uiso 1 1 calc R . . C7 C 0.0049(7) 0.9401(6) 1.2085(5) 0.054(3) Uani 1 1 d . . . H7A H -0.0462 0.9806 1.2123 0.065 Uiso 1 1 calc R . . C8 C 0.0677(9) 0.9390(9) 1.2764(6) 0.085(4) Uani 1 1 d . . . H8A H 0.0998 0.9894 1.2834 0.101 Uiso 1 1 calc R . . H8B H 0.1199 0.9002 1.2733 0.101 Uiso 1 1 calc R . . C9 C 0.0069(13) 0.9208(13) 1.3409(7) 0.128(6) Uani 1 1 d . . . H9A H 0.0500 0.9209 1.3843 0.154 Uiso 1 1 calc R . . H9B H -0.0455 0.9593 1.3453 0.154 Uiso 1 1 calc R . . C10 C -0.0383(11) 0.8403(10) 1.3273(7) 0.103(5) Uani 1 1 d . . . H10A H 0.0146 0.8025 1.3221 0.124 Uiso 1 1 calc R . . H10B H -0.0759 0.8247 1.3674 0.124 Uiso 1 1 calc R . . C11 C -0.1055(8) 0.8424(7) 1.2616(5) 0.069(3) Uani 1 1 d . . . H11A H -0.1580 0.8805 1.2670 0.083 Uiso 1 1 calc R . . H11B H -0.1369 0.7918 1.2541 0.083 Uiso 1 1 calc R . . C12 C -0.0482(7) 0.8631(6) 1.1978(5) 0.052(3) Uani 1 1 d . . . H12A H 0.0019 0.8225 1.1912 0.063 Uiso 1 1 calc R . . C13 C -0.1613(8) 0.7933(6) 1.1135(5) 0.055(3) Uani 1 1 d . . . H13A H -0.1978 0.7738 1.1527 0.066 Uiso 1 1 calc R . . H13B H -0.1100 0.7557 1.1035 0.066 Uiso 1 1 calc R . . C14 C -0.2306(7) 0.8041(5) 1.0498(5) 0.048(2) Uani 1 1 d . . . C15 C -0.3232(8) 0.8263(7) 1.0538(6) 0.063(3) Uani 1 1 d . . . H15A H -0.3479 0.8346 1.0982 0.076 Uiso 1 1 calc R . . C16 C -0.3850(8) 0.8378(7) 0.9935(6) 0.066(3) Uani 1 1 d . . . H16A H -0.4508 0.8544 0.9967 0.080 Uiso 1 1 calc R . . C17 C -0.3478(7) 0.8245(6) 0.9291(6) 0.057(3) Uani 1 1 d . . . H17A H -0.3887 0.8326 0.8879 0.068 Uiso 1 1 calc R . . C18 C -0.1974(7) 0.7905(6) 0.9842(5) 0.050(2) Uani 1 1 d . . . H18A H -0.1316 0.7738 0.9811 0.060 Uiso 1 1 calc R . . C19 C 0.0761(7) 0.9271(6) 0.9114(6) 0.064(3) Uani 1 1 d . . . H19A H 0.1256 0.9055 0.9425 0.077 Uiso 1 1 calc R . . C20 C 0.0990(9) 0.9430(7) 0.8464(7) 0.077(4) Uani 1 1 d . . . H20A H 0.1620 0.9308 0.8314 0.092 Uiso 1 1 calc R . . C21 C 0.0280(9) 0.9782(8) 0.8006(6) 0.073(3) Uani 1 1 d . . . H21A H 0.0417 0.9908 0.7542 0.088 Uiso 1 1 calc R . . C22 C -0.0595(8) 0.9933(7) 0.8252(5) 0.061(3) Uani 1 1 d . . . H22A H -0.1079 1.0180 0.7954 0.074 Uiso 1 1 calc R . . C23 C -0.0824(7) 0.9749(6) 0.8914(5) 0.048(2) Uani 1 1 d . . . C24 C -0.1837(6) 0.9876(5) 0.9161(5) 0.045(2) Uani 1 1 d . . . H24A H -0.2326 0.9835 0.8760 0.055 Uiso 1 1 calc R . . H24B H -0.1983 0.9474 0.9502 0.055 Uiso 1 1 calc R . . C25 C -0.2888(6) 1.0732(5) 0.9772(5) 0.041(2) Uani 1 1 d . . . H25A H -0.3008 1.0284 1.0077 0.049 Uiso 1 1 calc R . . C26 C -0.3734(6) 1.0773(7) 0.9222(5) 0.058(3) Uani 1 1 d . . . H26A H -0.3613 1.1197 0.8898 0.070 Uiso 1 1 calc R . . H26B H -0.3756 1.0293 0.8950 0.070 Uiso 1 1 calc R . . C27 C -0.4683(7) 1.0890(9) 0.9515(6) 0.076(4) Uani 1 1 d . . . H27A H -0.4847 1.0434 0.9789 0.091 Uiso 1 1 calc R . . H27B H -0.5195 1.0947 0.9130 0.091 Uiso 1 1 calc R . . C28 C -0.4689(7) 1.1566(8) 0.9965(6) 0.077(4) Uani 1 1 d . . . H28A H -0.5327 1.1592 1.0181 0.092 Uiso 1 1 calc R . . H28B H -0.4631 1.2028 0.9673 0.092 Uiso 1 1 calc R . . C29 C -0.3876(6) 1.1571(6) 1.0532(5) 0.053(3) Uani 1 1 d . . . H29A H -0.3992 1.1160 1.0870 0.064 Uiso 1 1 calc R . . H29B H -0.3880 1.2064 1.0783 0.064 Uiso 1 1 calc R . . C30 C -0.2875(6) 1.1454(6) 1.0238(5) 0.042(2) Uani 1 1 d . . . H30A H -0.2726 1.1907 0.9946 0.050 Uiso 1 1 calc R . . C31 C -0.1963(7) 1.2062(6) 1.1249(5) 0.052(3) Uani 1 1 d . . . H31A H -0.2562 1.2139 1.1504 0.062 Uiso 1 1 calc R . . H31B H -0.1878 1.2515 1.0950 0.062 Uiso 1 1 calc R . . C32 C -0.1095(7) 1.1986(5) 1.1757(5) 0.045(2) Uani 1 1 d . . . C33 C -0.1123(7) 1.1546(6) 1.2359(5) 0.054(3) Uani 1 1 d . . . H33A H -0.1697 1.1266 1.2451 0.064 Uiso 1 1 calc R . . C34 C -0.0297(8) 1.1522(7) 1.2826(5) 0.059(3) Uani 1 1 d . . . H34A H -0.0299 1.1236 1.3245 0.071 Uiso 1 1 calc R . . C35 C 0.0517(7) 1.1924(6) 1.2660(5) 0.055(3) Uani 1 1 d . . . H35A H 0.1081 1.1908 1.2976 0.066 Uiso 1 1 calc R . . C36 C -0.0208(7) 1.2364(6) 1.1641(5) 0.046(2) Uani 1 1 d . . . H36A H -0.0169 1.2653 1.1226 0.056 Uiso 1 1 calc R . . C37 C 0.6215(10) 1.3766(8) 1.5953(6) 0.075(4) Uani 1 1 d . . . H37A H 0.5826 1.3318 1.5974 0.090 Uiso 1 1 calc R . . C38 C 0.6450(11) 1.4157(10) 1.6572(6) 0.089(4) Uani 1 1 d . . . H38A H 0.6269 1.3966 1.7009 0.106 Uiso 1 1 calc R . . C39 C 0.6957(10) 1.4830(10) 1.6522(7) 0.086(4) Uani 1 1 d . . . H39A H 0.7103 1.5128 1.6928 0.103 Uiso 1 1 calc R . . C40 C 0.7248(8) 1.5073(7) 1.5902(6) 0.067(3) Uani 1 1 d . . . H40A H 0.7607 1.5535 1.5863 0.081 Uiso 1 1 calc R . . C41 C 0.7001(7) 1.4616(6) 1.5315(6) 0.057(3) Uani 1 1 d . . . C42 C 0.7281(7) 1.4878(7) 1.4591(5) 0.055(3) Uani 1 1 d . . . H42A H 0.7872 1.5206 1.4641 0.066 Uiso 1 1 calc R . . H42B H 0.7440 1.4426 1.4309 0.066 Uiso 1 1 calc R . . C43 C 0.6680(7) 1.5481(6) 1.3501(5) 0.053(3) Uani 1 1 d . . . H43A H 0.6807 1.4988 1.3261 0.063 Uiso 1 1 calc R . . C44 C 0.7568(8) 1.5978(7) 1.3442(6) 0.071(3) Uani 1 1 d . . . H44A H 0.8158 1.5702 1.3632 0.086 Uiso 1 1 calc R . . H44B H 0.7497 1.6445 1.3725 0.086 Uiso 1 1 calc R . . C45 C 0.7709(11) 1.6209(10) 1.2678(7) 0.102(5) Uani 1 1 d . . . H45A H 0.8285 1.6550 1.2664 0.122 Uiso 1 1 calc R . . H45B H 0.7840 1.5746 1.2403 0.122 Uiso 1 1 calc R . . C46 C 0.6840(12) 1.6598(9) 1.2368(7) 0.094(5) Uani 1 1 d . . . H46A H 0.6943 1.6722 1.1875 0.113 Uiso 1 1 calc R . . H46B H 0.6744 1.7083 1.2619 0.113 Uiso 1 1 calc R . . C47 C 0.5901(10) 1.6093(8) 1.2402(5) 0.079(4) Uani 1 1 d . . . H47A H 0.5318 1.6392 1.2233 0.095 Uiso 1 1 calc R . . H47B H 0.5954 1.5645 1.2092 0.095 Uiso 1 1 calc R . . C48 C 0.5770(8) 1.5817(7) 1.3158(5) 0.061(3) Uani 1 1 d . . . H48A H 0.5581 1.6268 1.3439 0.073 Uiso 1 1 calc R . . C49 C 0.3986(8) 1.5552(6) 1.2857(6) 0.062(3) Uani 1 1 d . . . H49A H 0.4026 1.5644 1.2351 0.075 Uiso 1 1 calc R . . H49B H 0.3853 1.6046 1.3082 0.075 Uiso 1 1 calc R . . C50 C 0.3153(8) 1.5005(6) 1.2969(6) 0.056(3) Uani 1 1 d . . . C51 C 0.2495(8) 1.5119(8) 1.3488(6) 0.069(3) Uani 1 1 d . . . H51A H 0.2563 1.5542 1.3797 0.083 Uiso 1 1 calc R . . C52 C 0.1756(8) 1.4605(8) 1.3536(6) 0.070(3) Uani 1 1 d . . . H52A H 0.1283 1.4687 1.3870 0.084 Uiso 1 1 calc R . . C53 C 0.1674(7) 1.3979(7) 1.3120(5) 0.057(3) Uani 1 1 d . . . H53A H 0.1160 1.3625 1.3185 0.069 Uiso 1 1 calc R . . C54 C 0.3036(7) 1.4356(6) 1.2552(5) 0.048(2) Uani 1 1 d . . . H54A H 0.3489 1.4265 1.2207 0.057 Uiso 1 1 calc R . . C55 C 0.4159(8) 1.4637(7) 1.5698(5) 0.064(3) Uani 1 1 d . . . H55A H 0.4480 1.5117 1.5742 0.076 Uiso 1 1 calc R . . C56 C 0.3782(10) 1.4324(8) 1.6261(6) 0.080(4) Uani 1 1 d . . . H56A H 0.3858 1.4570 1.6702 0.097 Uiso 1 1 calc R . . C57 C 0.3272(11) 1.3625(9) 1.6190(7) 0.091(4) Uani 1 1 d . . . H57A H 0.2967 1.3412 1.6575 0.109 Uiso 1 1 calc R . . C58 C 0.3221(8) 1.3260(8) 1.5566(5) 0.066(3) Uani 1 1 d . . . H58A H 0.2925 1.2771 1.5514 0.080 Uiso 1 1 calc R . . C59 C 0.3614(7) 1.3620(6) 1.5006(5) 0.052(3) Uani 1 1 d . . . C60 C 0.3506(7) 1.3271(7) 1.4290(5) 0.055(3) Uani 1 1 d . . . H60A H 0.2910 1.2948 1.4252 0.066 Uiso 1 1 calc R . . H60B H 0.3423 1.3682 1.3937 0.066 Uiso 1 1 calc R . . C61 C 0.4345(6) 1.2557(6) 1.3396(5) 0.044(2) Uani 1 1 d . . . H61A H 0.4243 1.3019 1.3094 0.052 Uiso 1 1 calc R . . C62 C 0.3509(6) 1.1997(6) 1.3229(5) 0.047(2) Uani 1 1 d . . . H62A H 0.2875 1.2250 1.3302 0.056 Uiso 1 1 calc R . . H62B H 0.3577 1.1556 1.3551 0.056 Uiso 1 1 calc R . . C63 C 0.3506(7) 1.1707(6) 1.2465(5) 0.055(3) Uani 1 1 d . . . H63A H 0.2979 1.1323 1.2384 0.066 Uiso 1 1 calc R . . H63B H 0.3361 1.2140 1.2143 0.066 Uiso 1 1 calc R . . C64 C 0.4471(7) 1.1358(7) 1.2309(6) 0.065(3) Uani 1 1 d . . . H64A H 0.4574 1.0883 1.2583 0.078 Uiso 1 1 calc R . . H64B H 0.4462 1.1224 1.1808 0.078 Uiso 1 1 calc R . . C65 C 0.5294(8) 1.1897(6) 1.2485(5) 0.058(3) Uani 1 1 d . . . H65A H 0.5230 1.2341 1.2166 0.069 Uiso 1 1 calc R . . H65B H 0.5921 1.1639 1.2403 0.069 Uiso 1 1 calc R . . C66 C 0.5333(6) 1.2191(6) 1.3250(5) 0.048(2) Uani 1 1 d . . . H66A H 0.5446 1.1745 1.3570 0.058 Uiso 1 1 calc R . . C67 C 0.7134(7) 1.2397(7) 1.3352(6) 0.065(3) Uani 1 1 d . . . H67A H 0.7261 1.2316 1.2856 0.079 Uiso 1 1 calc R . . H67B H 0.7132 1.1891 1.3581 0.079 Uiso 1 1 calc R . . C68 C 0.7942(7) 1.2868(7) 1.3688(7) 0.064(3) Uani 1 1 d . . . C69 C 0.8250(8) 1.2797(7) 1.4357(7) 0.071(3) Uani 1 1 d . . . H69A H 0.7960 1.2430 1.4645 0.085 Uiso 1 1 calc R . . C70 C 0.9000(9) 1.3266(9) 1.4627(8) 0.091(4) Uani 1 1 d . . . H70A H 0.9238 1.3216 1.5101 0.109 Uiso 1 1 calc R . . C71 C 0.9394(9) 1.3797(9) 1.4210(9) 0.091(5) Uani 1 1 d . . . H71A H 0.9894 1.4124 1.4406 0.109 Uiso 1 1 calc R . . C72 C 0.8397(8) 1.3421(8) 1.3304(7) 0.078(4) Uani 1 1 d . . . H72A H 0.8183 1.3479 1.2826 0.093 Uiso 1 1 calc R . . C73 C -0.1653(15) 1.0507(14) 1.4698(14) 0.208(14) Uani 1 1 d . . . H73A H -0.2108 1.0149 1.4901 0.312 Uiso 1 1 calc R . . H73B H -0.1421 1.0289 1.4269 0.312 Uiso 1 1 calc R . . H73C H -0.1991 1.0990 1.4592 0.312 Uiso 1 1 calc R . . N1 N 0.0911(5) 1.0839(4) 1.0330(4) 0.048(2) Uani 1 1 d . . . N2 N 0.0603(6) 0.9578(5) 1.1477(4) 0.055(2) Uani 1 1 d . . . H2B H 0.1135 0.9246 1.1502 0.066 Uiso 1 1 calc R . . N3 N -0.1151(5) 0.8682(5) 1.1328(4) 0.049(2) Uani 1 1 d . . . H3B H -0.1530 0.8996 1.1566 0.058 Uiso 1 1 d R . . N4 N -0.2545(5) 0.8000(5) 0.9237(4) 0.050(2) Uani 1 1 d . . . N5 N -0.0146(5) 0.9402(4) 0.9359(4) 0.047(2) Uani 1 1 d . . . N6 N -0.1921(5) 1.0620(4) 0.9484(4) 0.0448(19) Uani 1 1 d . . . H6C H -0.1933 1.1031 0.9203 0.054 Uiso 1 1 d R . . N7 N -0.2078(5) 1.1375(4) 1.0810(4) 0.0391(17) Uani 1 1 d . . . H7B H -0.2447 1.1168 1.1133 0.047 Uiso 1 1 d R . . N8 N 0.0562(6) 1.2335(5) 1.2081(4) 0.048(2) Uani 1 1 d . . . N9 N 0.6490(6) 1.3974(5) 1.5358(5) 0.057(2) Uani 1 1 d . . . N10 N 0.6484(6) 1.5299(5) 1.4236(4) 0.050(2) Uani 1 1 d . . . H10C H 0.6399 1.5759 1.4432 0.060 Uiso 1 1 d R . . N11 N 0.4939(6) 1.5245(5) 1.3152(4) 0.054(2) Uani 1 1 d . . . H11C H 0.5114 1.4850 1.2887 0.065 Uiso 1 1 d R . . N12 N 0.2288(5) 1.3844(5) 1.2625(4) 0.049(2) Uani 1 1 d . . . N13 N 0.4093(5) 1.4293(5) 1.5085(4) 0.052(2) Uani 1 1 d . . . H13C H 0.3526 1.4563 1.4950 0.062 Uiso 1 1 calc R . . N14 N 0.4381(5) 1.2797(4) 1.4141(4) 0.0433(19) Uani 1 1 d . . . H14A H 0.4346 1.2445 1.4479 0.052 Uiso 1 1 d R . . N15 N 0.6151(5) 1.2756(5) 1.3394(4) 0.052(2) Uani 1 1 d . . . N16 N 0.9116(8) 1.3874(8) 1.3563(7) 0.096(4) Uani 1 1 d . . . N17 N -0.0902(8) 1.2588(8) 0.9358(6) 0.080(3) Uani 1 1 d . . . O1 O -0.1403(9) 1.3133(7) 0.9241(8) 0.146(5) Uani 1 1 d . . . O2 O -0.0443(7) 1.2537(8) 0.9914(6) 0.121(4) Uani 1 1 d . . . O3 O -0.0889(9) 1.2067(6) 0.8946(6) 0.121(4) Uani 1 1 d . . . O4 O -0.0827(13) 1.0641(16) 1.5190(16) 0.36(2) Uani 1 1 d . . . H4B H -0.0346 1.0834 1.4992 0.431 Uiso 1 1 d R . . O1W O -0.0484(19) 1.1402(14) 1.6144(13) 0.162(12) Uani 0.50 1 d P . . H1WA H -0.0759 1.1177 1.5792 0.194 Uiso 0.50 1 d PR . . H1WB H -0.0084 1.1679 1.5934 0.194 Uiso 0.50 1 d PR . . O2W O -0.2120(16) 1.2156(11) 1.6484(10) 0.257(11) Uani 1 1 d . . . H2WA H -0.1965 1.1982 1.6093 0.309 Uiso 1 1 d R . . H2WB H -0.1925 1.2309 1.6889 0.309 Uiso 1 1 d R . . O3W O -0.2308(16) 1.195(4) 1.7933(13) 0.35(4) Uani 0.50 1 d P . . H3WA H -0.1948 1.1683 1.8215 0.419 Uiso 0.50 1 d PR . . H3WB H -0.2896 1.1998 1.8048 0.419 Uiso 0.50 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0540(4) 0.0450(5) 0.0506(5) -0.0040(4) 0.0122(3) -0.0041(3) Ag2 0.0358(3) 0.0455(4) 0.0583(5) -0.0116(4) 0.0088(3) -0.0039(3) Ag3 0.0482(4) 0.0522(5) 0.0486(4) 0.0079(4) 0.0160(3) 0.0028(3) Ag4 0.0438(4) 0.0498(5) 0.0622(5) -0.0099(4) 0.0053(3) -0.0018(3) Ag5 0.0508(4) 0.0653(5) 0.0577(5) 0.0113(4) 0.0001(4) -0.0052(4) B1 0.080(9) 0.045(8) 0.065(8) 0.017(7) 0.044(7) 0.026(7) B2 0.057(7) 0.068(9) 0.070(10) 0.018(8) 0.005(7) -0.003(7) B3 0.045(6) 0.042(7) 0.082(10) -0.015(7) -0.001(6) -0.001(5) B4 0.044(6) 0.046(7) 0.029(6) -0.028(5) -0.009(5) -0.006(5) F1 0.200(15) 0.142(12) 0.46(3) 0.101(16) 0.097(17) 0.047(11) F2 0.220(12) 0.101(8) 0.129(8) 0.001(6) 0.069(8) -0.012(7) F3 0.139(7) 0.083(6) 0.155(8) 0.051(5) 0.092(6) 0.040(5) F4 0.120(6) 0.092(6) 0.066(4) -0.002(4) 0.030(4) -0.021(5) F5 0.096(5) 0.165(8) 0.063(5) 0.023(5) 0.024(4) 0.014(5) F6 0.069(4) 0.119(6) 0.059(4) 0.025(4) 0.001(3) 0.003(4) F7 0.088(5) 0.089(6) 0.149(7) 0.011(5) -0.009(5) -0.020(4) F8 0.064(4) 0.068(4) 0.096(5) 0.018(4) -0.005(3) 0.002(3) F9 0.213(12) 0.153(10) 0.196(12) 0.012(9) 0.103(10) -0.019(9) F10 0.139(9) 0.168(11) 0.40(2) -0.182(13) 0.164(11) -0.072(8) F11 0.182(11) 0.162(11) 0.226(13) -0.073(10) 0.089(10) -0.028(9) F12 0.218(15) 0.32(2) 0.241(16) 0.164(15) -0.132(13) -0.112(14) F13 0.38(3) 0.25(2) 0.205(17) 0.020(15) 0.060(17) 0.09(2) F14 0.105(8) 0.40(3) 0.242(17) -0.030(18) 0.003(10) 0.066(13) F15 0.207(17) 0.34(3) 0.36(3) -0.01(2) -0.069(17) -0.097(19) F16 0.113(7) 0.131(8) 0.143(8) -0.052(6) -0.002(6) 0.000(6) C1 0.075(7) 0.050(7) 0.097(9) -0.022(7) 0.047(6) -0.025(6) C2 0.073(8) 0.071(9) 0.122(12) 0.010(8) 0.060(8) -0.018(7) C3 0.045(7) 0.110(12) 0.181(18) -0.003(12) 0.052(10) -0.002(8) C4 0.041(7) 0.124(14) 0.154(15) -0.017(11) -0.006(8) -0.013(7) C5 0.034(5) 0.073(8) 0.075(8) -0.011(6) 0.006(5) -0.010(5) C6 0.048(6) 0.089(9) 0.051(7) 0.002(6) -0.010(5) -0.006(6) C7 0.061(6) 0.065(7) 0.038(6) 0.005(5) 0.006(5) 0.002(5) C8 0.086(8) 0.101(10) 0.063(8) 0.011(7) -0.028(7) 0.006(8) C9 0.144(14) 0.180(18) 0.054(9) 0.023(11) -0.041(9) -0.008(14) C10 0.118(11) 0.132(14) 0.060(8) 0.028(9) 0.007(8) -0.027(11) C11 0.083(8) 0.081(9) 0.042(6) 0.015(6) -0.001(5) -0.002(7) C12 0.059(6) 0.044(6) 0.053(6) 0.012(5) -0.001(5) 0.008(5) C13 0.075(7) 0.043(6) 0.049(6) 0.006(5) 0.018(5) -0.007(5) C14 0.060(6) 0.036(5) 0.049(6) 0.003(5) 0.015(5) -0.022(5) C15 0.063(7) 0.064(7) 0.066(7) -0.019(6) 0.024(6) -0.014(6) C16 0.050(6) 0.073(8) 0.077(8) -0.010(7) 0.019(6) -0.006(6) C17 0.043(5) 0.066(7) 0.062(7) -0.006(6) 0.007(5) -0.008(5) C18 0.048(5) 0.043(6) 0.058(7) 0.009(5) 0.004(5) -0.001(4) C19 0.052(6) 0.055(7) 0.089(9) -0.026(6) 0.029(6) -0.014(5) C20 0.071(8) 0.081(9) 0.084(9) -0.054(8) 0.052(7) -0.034(7) C21 0.079(8) 0.085(9) 0.059(7) -0.012(7) 0.031(6) -0.028(7) C22 0.064(7) 0.082(9) 0.040(6) -0.011(6) 0.017(5) -0.034(6) C23 0.054(6) 0.054(6) 0.039(5) -0.021(5) 0.016(4) -0.018(5) C24 0.043(5) 0.034(5) 0.060(6) -0.012(5) 0.004(4) -0.008(4) C25 0.041(5) 0.045(6) 0.037(5) -0.005(4) 0.007(4) -0.006(4) C26 0.046(5) 0.079(8) 0.048(6) -0.016(5) -0.003(4) -0.001(5) C27 0.039(5) 0.123(11) 0.064(7) -0.041(8) -0.003(5) 0.009(6) C28 0.042(6) 0.107(11) 0.080(9) -0.001(8) -0.004(6) 0.013(6) C29 0.035(5) 0.071(7) 0.055(6) -0.016(5) 0.006(4) 0.001(5) C30 0.037(5) 0.052(6) 0.038(5) -0.014(4) 0.006(4) -0.007(4) C31 0.049(5) 0.049(6) 0.056(6) -0.022(5) -0.003(5) 0.014(5) C32 0.057(6) 0.039(5) 0.041(6) -0.021(5) 0.014(4) -0.001(4) C33 0.046(5) 0.061(7) 0.057(7) -0.024(6) 0.023(5) -0.006(5) C34 0.067(7) 0.074(8) 0.038(6) -0.003(5) 0.014(5) -0.015(6) C35 0.055(6) 0.069(7) 0.041(6) -0.010(6) -0.004(5) 0.001(5) C36 0.057(6) 0.046(6) 0.036(5) -0.011(4) 0.000(5) 0.007(5) C37 0.094(9) 0.089(9) 0.040(7) 0.005(7) -0.015(6) -0.005(7) C38 0.096(10) 0.124(13) 0.047(8) 0.029(8) 0.007(7) 0.028(10) C39 0.094(10) 0.101(12) 0.059(8) -0.029(8) -0.018(7) 0.023(9) C40 0.065(7) 0.071(8) 0.062(8) -0.012(7) -0.026(6) 0.008(6) C41 0.049(5) 0.062(8) 0.057(7) -0.011(5) -0.013(5) 0.011(5) C42 0.046(5) 0.063(7) 0.057(6) -0.007(6) 0.004(5) -0.004(5) C43 0.064(6) 0.056(7) 0.040(6) -0.018(5) 0.014(5) -0.014(5) C44 0.083(8) 0.068(8) 0.065(7) -0.006(7) 0.014(6) -0.023(7) C45 0.096(10) 0.118(13) 0.094(11) 0.002(10) 0.034(9) -0.055(10) C46 0.127(12) 0.087(10) 0.073(9) -0.005(8) 0.042(9) -0.053(10) C47 0.111(9) 0.087(9) 0.042(6) 0.005(6) 0.025(6) -0.037(8) C48 0.065(6) 0.071(8) 0.049(6) -0.009(6) 0.015(5) -0.016(6) C49 0.076(7) 0.050(7) 0.058(7) 0.017(5) -0.012(6) -0.008(6) C50 0.058(6) 0.050(7) 0.059(7) 0.028(6) -0.004(5) -0.001(5) C51 0.064(7) 0.086(9) 0.055(7) -0.001(7) -0.010(6) 0.009(7) C52 0.065(7) 0.080(9) 0.067(8) 0.015(7) 0.017(6) 0.025(7) C53 0.041(5) 0.076(9) 0.056(7) 0.009(6) 0.016(5) -0.002(5) C54 0.047(5) 0.050(6) 0.046(6) 0.004(5) 0.000(4) 0.001(5) C55 0.070(7) 0.085(9) 0.035(6) 0.010(6) 0.003(5) -0.002(6) C56 0.109(10) 0.083(10) 0.050(7) -0.004(7) 0.013(7) -0.013(8) C57 0.110(11) 0.115(13) 0.052(8) 0.026(8) 0.029(7) 0.008(9) C58 0.070(7) 0.087(9) 0.045(6) 0.002(6) 0.027(5) -0.006(6) C59 0.051(6) 0.066(7) 0.039(6) 0.002(5) 0.007(4) -0.002(5) C60 0.042(5) 0.079(8) 0.044(6) 0.000(6) 0.011(4) 0.010(5) C61 0.037(5) 0.051(6) 0.044(6) 0.001(5) 0.011(4) 0.000(4) C62 0.036(5) 0.057(6) 0.048(6) -0.004(5) 0.007(4) 0.003(4) C63 0.056(6) 0.055(7) 0.051(6) -0.020(5) -0.010(5) 0.013(5) C64 0.059(6) 0.077(8) 0.062(7) -0.016(6) 0.020(5) -0.004(6) C65 0.069(7) 0.044(6) 0.063(7) -0.025(5) 0.028(5) -0.008(5) C66 0.037(5) 0.037(6) 0.070(7) -0.016(5) 0.002(4) 0.004(4) C67 0.051(6) 0.062(7) 0.085(8) -0.032(6) 0.015(6) -0.003(5) C68 0.031(5) 0.071(8) 0.092(9) -0.030(7) 0.013(5) -0.008(5) C69 0.059(7) 0.080(9) 0.074(9) -0.010(7) 0.003(6) 0.000(6) C70 0.065(8) 0.102(11) 0.105(11) -0.026(9) -0.005(7) 0.005(8) C71 0.049(7) 0.106(11) 0.122(13) -0.041(10) 0.038(8) -0.034(7) C72 0.061(7) 0.089(9) 0.087(9) -0.029(8) 0.029(6) -0.016(7) C73 0.089(13) 0.20(2) 0.33(4) 0.16(2) -0.023(17) -0.026(14) N1 0.039(4) 0.036(5) 0.069(6) -0.014(4) 0.013(4) -0.014(4) N2 0.039(4) 0.061(6) 0.064(6) 0.000(4) -0.005(4) -0.003(4) N3 0.046(4) 0.045(5) 0.055(5) 0.002(4) 0.006(4) -0.007(4) N4 0.046(4) 0.042(5) 0.062(5) -0.012(4) 0.007(4) -0.011(4) N5 0.040(4) 0.034(5) 0.070(6) -0.008(4) 0.022(4) -0.010(3) N6 0.047(4) 0.042(5) 0.047(5) -0.007(4) 0.006(4) -0.009(4) N7 0.037(4) 0.043(4) 0.039(4) -0.013(3) 0.009(3) -0.002(3) N8 0.059(5) 0.058(5) 0.026(4) -0.006(4) -0.001(4) -0.005(4) N9 0.057(5) 0.061(6) 0.053(6) 0.001(5) 0.000(4) -0.002(4) N10 0.060(5) 0.050(5) 0.041(5) -0.012(4) 0.009(4) -0.002(4) N11 0.065(5) 0.041(5) 0.058(5) 0.004(4) 0.015(4) -0.008(4) N12 0.035(4) 0.062(5) 0.052(5) -0.001(4) 0.006(4) 0.002(4) N13 0.043(4) 0.072(6) 0.042(5) 0.005(5) 0.010(3) 0.002(4) N14 0.033(4) 0.057(5) 0.041(4) -0.005(4) 0.007(3) 0.001(3) N15 0.034(4) 0.056(5) 0.068(6) -0.017(4) 0.019(4) -0.003(4) N16 0.076(7) 0.120(10) 0.097(9) -0.027(8) 0.046(7) -0.040(7) N17 0.081(7) 0.098(10) 0.059(7) 0.001(7) -0.004(6) -0.040(7) O1 0.132(10) 0.090(9) 0.215(14) 0.074(9) 0.012(9) 0.025(7) O2 0.082(6) 0.194(12) 0.087(7) -0.013(7) 0.002(6) -0.039(7) O3 0.172(11) 0.080(7) 0.119(9) -0.014(7) 0.058(8) -0.040(8) O4 0.125(13) 0.42(4) 0.53(4) 0.33(4) 0.05(2) -0.053(18) O1W 0.17(2) 0.16(2) 0.16(2) -0.017(18) 0.041(18) -0.14(2) O2W 0.33(3) 0.23(2) 0.219(18) -0.094(16) 0.081(17) -0.15(2) O3W 0.067(14) 0.87(12) 0.11(2) -0.13(4) 0.007(14) -0.11(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 N5 2.168(8) . ? Ag1 N3 2.263(8) . ? Ag1 N2 2.371(8) . ? Ag1 Ag2 3.1314(11) . ? Ag2 N1 2.173(7) . ? Ag2 N7 2.267(7) . ? Ag2 N6 2.411(7) . ? Ag3 N13 2.174(8) . ? Ag3 N11 2.257(8) . ? Ag3 N10 2.360(8) . ? Ag3 F15 2.472(18) . ? Ag3 Ag4 2.9852(11) . ? Ag4 N9 2.183(9) . ? Ag4 N15 2.280(8) . ? Ag4 N14 2.369(7) . ? Ag5 N4 2.201(8) 2_557 ? Ag5 N8 2.243(8) . ? Ag5 N12 2.261(8) . ? B1 F2 1.283(16) . ? B1 F4 1.288(14) . ? B1 F3 1.310(13) . ? B1 F1 1.47(2) . ? B2 F5 1.370(16) . ? B2 F6 1.379(14) . ? B2 F7 1.386(16) . ? B2 F8 1.387(14) . ? B3 F12 1.259(16) . ? B3 F10 1.285(15) . ? B3 F11 1.318(16) . ? B3 F9 1.357(16) . ? B4 F14 1.303(8) . ? B4 F16 1.306(8) . ? B4 F13 1.324(9) . ? B4 F15 1.339(9) . ? C1 C2 1.407(16) . ? C1 N1 1.409(13) . ? C1 H1A 0.9500 . ? C2 C3 1.37(2) . ? C2 H2A 0.9500 . ? C3 C4 1.38(2) . ? C3 H3A 0.9500 . ? C4 C5 1.377(16) . ? C4 H4A 0.9500 . ? C5 N1 1.311(13) . ? C5 C6 1.485(16) . ? C6 N2 1.501(14) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 N2 1.465(12) . ? C7 C8 1.515(14) . ? C7 C12 1.538(14) . ? C7 H7A 1.0000 . ? C8 C9 1.57(2) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.56(2) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.513(16) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.540(14) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 N3 1.502(12) . ? C12 H12A 1.0000 . ? C13 N3 1.492(12) . ? C13 C14 1.510(14) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.329(14) . ? C14 C18 1.387(13) . ? C15 C16 1.404(15) . ? C15 H15A 0.9500 . ? C16 C17 1.387(14) . ? C16 H16A 0.9500 . ? C17 N4 1.354(12) . ? C17 H17A 0.9500 . ? C18 N4 1.369(12) . ? C18 H18A 0.9500 . ? C19 C20 1.336(16) . ? C19 N5 1.372(12) . ? C19 H19A 0.9500 . ? C20 C21 1.409(17) . ? C20 H20A 0.9500 . ? C21 C22 1.339(15) . ? C21 H21A 0.9500 . ? C22 C23 1.367(13) . ? C22 H22A 0.9500 . ? C23 N5 1.363(12) . ? C23 C24 1.507(12) . ? C24 N6 1.451(11) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 N6 1.477(11) . ? C25 C26 1.516(12) . ? C25 C30 1.548(12) . ? C25 H25A 1.0000 . ? C26 C27 1.460(13) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.467(17) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.505(14) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.525(12) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 N7 1.503(11) . ? C30 H30A 1.0000 . ? C31 N7 1.473(11) . ? C31 C32 1.493(13) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.393(14) . ? C32 C36 1.409(13) . ? C33 C34 1.396(14) . ? C33 H33A 0.9500 . ? C34 C35 1.370(14) . ? C34 H34A 0.9500 . ? C35 N8 1.330(13) . ? C35 H35A 0.9500 . ? C36 N8 1.307(11) . ? C36 H36A 0.9500 . ? C37 N9 1.280(14) . ? C37 C38 1.391(18) . ? C37 H37A 0.9500 . ? C38 C39 1.37(2) . ? C38 H38A 0.9500 . ? C39 C40 1.349(18) . ? C39 H39A 0.9500 . ? C40 C41 1.407(14) . ? C40 H40A 0.9500 . ? C41 N9 1.328(13) . ? C41 C42 1.537(15) . ? C42 N10 1.449(12) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C48 1.490(15) . ? C43 N10 1.487(12) . ? C43 C44 1.503(14) . ? C43 H43A 1.0000 . ? C44 C45 1.545(17) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.46(2) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.563(16) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.553(14) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 N11 1.512(13) . ? C48 H48A 1.0000 . ? C49 N11 1.487(13) . ? C49 C50 1.513(14) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C54 1.393(14) . ? C50 C51 1.399(15) . ? C51 C52 1.360(17) . ? C51 H51A 0.9500 . ? C52 C53 1.359(16) . ? C52 H52A 0.9500 . ? C53 N12 1.329(12) . ? C53 H53A 0.9500 . ? C54 N12 1.374(12) . ? C54 H54A 0.9500 . ? C55 N13 1.321(13) . ? C55 C56 1.345(15) . ? C55 H55A 0.9500 . ? C56 C57 1.410(19) . ? C56 H56A 0.9500 . ? C57 C58 1.357(17) . ? C57 H57A 0.9500 . ? C58 C59 1.384(14) . ? C58 H58A 0.9500 . ? C59 N13 1.350(13) . ? C59 C60 1.505(14) . ? C60 N14 1.497(12) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 N14 1.491(11) . ? C61 C62 1.525(13) . ? C61 C66 1.536(12) . ? C61 H61A 1.0000 . ? C62 C63 1.552(13) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.501(14) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.490(14) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.556(14) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 N15 1.505(12) . ? C66 H66A 1.0000 . ? C67 N15 1.489(12) . ? C67 C68 1.491(14) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.334(16) . ? C68 C72 1.388(17) . ? C69 C70 1.387(17) . ? C69 H69A 0.9500 . ? C70 C71 1.36(2) . ? C70 H70A 0.9500 . ? C71 N16 1.284(18) . ? C71 H71A 0.9500 . ? C72 N16 1.335(16) . ? C72 H72A 0.9500 . ? C73 O4 1.44(3) . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? N2 H2B 0.9300 . ? N3 H3B 0.9001 . ? N4 Ag5 2.201(8) 2_547 ? N6 H6C 0.9001 . ? N7 H7B 0.9000 . ? N10 H10C 0.8999 . ? N11 H11C 0.9000 . ? N13 H13C 0.9300 . ? N14 H14A 0.8999 . ? N17 O1 1.186(15) . ? N17 O3 1.209(14) . ? N17 O2 1.208(13) . ? O4 H4B 0.8504 . ? O1W H1WA 0.8500 . ? O1W H1WB 0.8499 . ? O2W H2WA 0.8500 . ? O2W H2WB 0.8501 . ? O3W H3WA 0.8501 . ? O3W H3WB 0.8501 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Ag1 N3 151.6(3) . . ? N5 Ag1 N2 131.8(3) . . ? N3 Ag1 N2 76.3(3) . . ? N5 Ag1 Ag2 79.9(2) . . ? N3 Ag1 Ag2 113.2(2) . . ? N2 Ag1 Ag2 81.8(2) . . ? N1 Ag2 N7 156.1(3) . . ? N1 Ag2 N6 127.7(3) . . ? N7 Ag2 N6 76.3(2) . . ? N1 Ag2 Ag1 75.4(2) . . ? N7 Ag2 Ag1 112.39(19) . . ? N6 Ag2 Ag1 81.94(19) . . ? N13 Ag3 N11 151.6(3) . . ? N13 Ag3 N10 131.5(3) . . ? N11 Ag3 N10 76.8(3) . . ? N13 Ag3 F15 84.0(5) . . ? N11 Ag3 F15 86.6(5) . . ? N10 Ag3 F15 104.2(4) . . ? N13 Ag3 Ag4 79.2(2) . . ? N11 Ag3 Ag4 111.2(2) . . ? N10 Ag3 Ag4 82.6(2) . . ? F15 Ag3 Ag4 162.1(5) . . ? N9 Ag4 N15 152.4(3) . . ? N9 Ag4 N14 130.8(3) . . ? N15 Ag4 N14 76.8(3) . . ? N9 Ag4 Ag3 77.6(2) . . ? N15 Ag4 Ag3 111.0(2) . . ? N14 Ag4 Ag3 83.22(19) . . ? N4 Ag5 N8 128.1(3) 2_557 . ? N4 Ag5 N12 122.2(3) 2_557 . ? N8 Ag5 N12 108.2(3) . . ? F2 B1 F4 121.6(11) . . ? F2 B1 F3 111.7(14) . . ? F4 B1 F3 115.2(10) . . ? F2 B1 F1 97.2(12) . . ? F4 B1 F1 100.4(13) . . ? F3 B1 F1 106.9(13) . . ? F5 B2 F6 110.9(11) . . ? F5 B2 F7 111.1(11) . . ? F6 B2 F7 108.3(11) . . ? F5 B2 F8 108.4(11) . . ? F6 B2 F8 108.8(10) . . ? F7 B2 F8 109.4(11) . . ? F12 B3 F10 105.0(17) . . ? F12 B3 F11 102.5(15) . . ? F10 B3 F11 112.3(11) . . ? F12 B3 F9 99.6(13) . . ? F10 B3 F9 120.5(13) . . ? F11 B3 F9 113.9(14) . . ? F14 B4 F16 115.1(9) . . ? F14 B4 F13 107.6(11) . . ? F16 B4 F13 107.4(10) . . ? F14 B4 F15 105.3(10) . . ? F16 B4 F15 106.1(10) . . ? F13 B4 F15 115.6(11) . . ? B4 F15 Ag3 118.2(10) . . ? C2 C1 N1 119.1(13) . . ? C2 C1 H1A 120.5 . . ? N1 C1 H1A 120.5 . . ? C3 C2 C1 118.8(13) . . ? C3 C2 H2A 120.6 . . ? C1 C2 H2A 120.6 . . ? C2 C3 C4 120.1(12) . . ? C2 C3 H3A 120.0 . . ? C4 C3 H3A 120.0 . . ? C5 C4 C3 119.9(15) . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? N1 C5 C4 121.6(12) . . ? N1 C5 C6 116.7(9) . . ? C4 C5 C6 121.7(12) . . ? C5 C6 N2 110.5(9) . . ? C5 C6 H6A 109.6 . . ? N2 C6 H6A 109.6 . . ? C5 C6 H6B 109.6 . . ? N2 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? N2 C7 C8 113.4(9) . . ? N2 C7 C12 110.0(8) . . ? C8 C7 C12 109.9(9) . . ? N2 C7 H7A 107.8 . . ? C8 C7 H7A 107.8 . . ? C12 C7 H7A 107.8 . . ? C7 C8 C9 112.6(10) . . ? C7 C8 H8A 109.1 . . ? C9 C8 H8A 109.1 . . ? C7 C8 H8B 109.1 . . ? C9 C8 H8B 109.1 . . ? H8A C8 H8B 107.8 . . ? C10 C9 C8 106.1(13) . . ? C10 C9 H9A 110.5 . . ? C8 C9 H9A 110.5 . . ? C10 C9 H9B 110.5 . . ? C8 C9 H9B 110.5 . . ? H9A C9 H9B 108.7 . . ? C11 C10 C9 109.3(11) . . ? C11 C10 H10A 109.8 . . ? C9 C10 H10A 109.8 . . ? C11 C10 H10B 109.8 . . ? C9 C10 H10B 109.8 . . ? H10A C10 H10B 108.3 . . ? C10 C11 C12 111.0(10) . . ? C10 C11 H11A 109.4 . . ? C12 C11 H11A 109.4 . . ? C10 C11 H11B 109.4 . . ? C12 C11 H11B 109.4 . . ? H11A C11 H11B 108.0 . . ? N3 C12 C7 108.4(8) . . ? N3 C12 C11 111.3(8) . . ? C7 C12 C11 111.1(9) . . ? N3 C12 H12A 108.7 . . ? C7 C12 H12A 108.7 . . ? C11 C12 H12A 108.7 . . ? N3 C13 C14 109.0(8) . . ? N3 C13 H13A 109.9 . . ? C14 C13 H13A 109.9 . . ? N3 C13 H13B 109.9 . . ? C14 C13 H13B 109.9 . . ? H13A C13 H13B 108.3 . . ? C15 C14 C18 118.0(10) . . ? C15 C14 C13 122.6(9) . . ? C18 C14 C13 119.4(9) . . ? C14 C15 C16 121.2(10) . . ? C14 C15 H15A 119.4 . . ? C16 C15 H15A 119.4 . . ? C17 C16 C15 118.5(10) . . ? C17 C16 H16A 120.7 . . ? C15 C16 H16A 120.8 . . ? N4 C17 C16 121.5(10) . . ? N4 C17 H17A 119.3 . . ? C16 C17 H17A 119.3 . . ? N4 C18 C14 123.3(9) . . ? N4 C18 H18A 118.3 . . ? C14 C18 H18A 118.3 . . ? C20 C19 N5 123.8(12) . . ? C20 C19 H19A 118.1 . . ? N5 C19 H19A 118.1 . . ? C19 C20 C21 118.9(11) . . ? C19 C20 H20A 120.6 . . ? C21 C20 H20A 120.6 . . ? C22 C21 C20 117.4(11) . . ? C22 C21 H21A 121.3 . . ? C20 C21 H21A 121.3 . . ? C21 C22 C23 122.9(12) . . ? C21 C22 H22A 118.5 . . ? C23 C22 H22A 118.5 . . ? N5 C23 C22 120.2(9) . . ? N5 C23 C24 117.9(8) . . ? C22 C23 C24 121.8(10) . . ? N6 C24 C23 111.6(7) . . ? N6 C24 H24A 109.3 . . ? C23 C24 H24A 109.3 . . ? N6 C24 H24B 109.3 . . ? C23 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? N6 C25 C26 113.8(7) . . ? N6 C25 C30 110.4(7) . . ? C26 C25 C30 110.1(8) . . ? N6 C25 H25A 107.4 . . ? C26 C25 H25A 107.4 . . ? C30 C25 H25A 107.4 . . ? C27 C26 C25 113.2(8) . . ? C27 C26 H26A 108.9 . . ? C25 C26 H26A 108.9 . . ? C27 C26 H26B 108.9 . . ? C25 C26 H26B 108.9 . . ? H26A C26 H26B 107.8 . . ? C26 C27 C28 112.2(10) . . ? C26 C27 H27A 109.2 . . ? C28 C27 H27A 109.2 . . ? C26 C27 H27B 109.2 . . ? C28 C27 H27B 109.2 . . ? H27A C27 H27B 107.9 . . ? C27 C28 C29 113.5(10) . . ? C27 C28 H28A 108.9 . . ? C29 C28 H28A 108.9 . . ? C27 C28 H28B 108.9 . . ? C29 C28 H28B 108.9 . . ? H28A C28 H28B 107.7 . . ? C28 C29 C30 111.6(8) . . ? C28 C29 H29A 109.3 . . ? C30 C29 H29A 109.3 . . ? C28 C29 H29B 109.3 . . ? C30 C29 H29B 109.3 . . ? H29A C29 H29B 108.0 . . ? N7 C30 C29 111.4(7) . . ? N7 C30 C25 109.2(7) . . ? C29 C30 C25 110.3(7) . . ? N7 C30 H30A 108.6 . . ? C29 C30 H30A 108.6 . . ? C25 C30 H30A 108.6 . . ? N7 C31 C32 110.7(7) . . ? N7 C31 H31A 109.5 . . ? C32 C31 H31A 109.5 . . ? N7 C31 H31B 109.5 . . ? C32 C31 H31B 109.5 . . ? H31A C31 H31B 108.1 . . ? C33 C32 C36 117.5(9) . . ? C33 C32 C31 122.0(9) . . ? C36 C32 C31 120.6(9) . . ? C32 C33 C34 119.0(9) . . ? C32 C33 H33A 120.5 . . ? C34 C33 H33A 120.5 . . ? C35 C34 C33 118.0(10) . . ? C35 C34 H34A 121.0 . . ? C33 C34 H34A 121.0 . . ? N8 C35 C34 123.6(9) . . ? N8 C35 H35A 118.2 . . ? C34 C35 H35A 118.2 . . ? N8 C36 C32 122.9(10) . . ? N8 C36 H36A 118.6 . . ? C32 C36 H36A 118.6 . . ? N9 C37 C38 124.0(13) . . ? N9 C37 H37A 118.0 . . ? C38 C37 H37A 118.0 . . ? C39 C38 C37 116.8(12) . . ? C39 C38 H38A 121.6 . . ? C37 C38 H38A 121.6 . . ? C40 C39 C38 120.8(12) . . ? C40 C39 H39A 119.6 . . ? C38 C39 H39A 119.6 . . ? C39 C40 C41 117.3(12) . . ? C39 C40 H40A 121.3 . . ? C41 C40 H40A 121.3 . . ? N9 C41 C40 122.2(11) . . ? N9 C41 C42 118.1(9) . . ? C40 C41 C42 119.7(11) . . ? N10 C42 C41 110.8(8) . . ? N10 C42 H42A 109.5 . . ? C41 C42 H42A 109.5 . . ? N10 C42 H42B 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 108.1 . . ? C48 C43 N10 108.0(8) . . ? C48 C43 C44 113.0(9) . . ? N10 C43 C44 113.0(8) . . ? C48 C43 H43A 107.5 . . ? N10 C43 H43A 107.5 . . ? C44 C43 H43A 107.5 . . ? C43 C44 C45 112.0(9) . . ? C43 C44 H44A 109.2 . . ? C45 C44 H44A 109.2 . . ? C43 C44 H44B 109.2 . . ? C45 C44 H44B 109.2 . . ? H44A C44 H44B 107.9 . . ? C46 C45 C44 111.2(12) . . ? C46 C45 H45A 109.4 . . ? C44 C45 H45A 109.4 . . ? C46 C45 H45B 109.4 . . ? C44 C45 H45B 109.4 . . ? H45A C45 H45B 108.0 . . ? C45 C46 C47 111.5(12) . . ? C45 C46 H46A 109.3 . . ? C47 C46 H46A 109.3 . . ? C45 C46 H46B 109.3 . . ? C47 C46 H46B 109.3 . . ? H46A C46 H46B 108.0 . . ? C48 C47 C46 111.1(10) . . ? C48 C47 H47A 109.4 . . ? C46 C47 H47A 109.4 . . ? C48 C47 H47B 109.4 . . ? C46 C47 H47B 109.4 . . ? H47A C47 H47B 108.0 . . ? C43 C48 N11 110.2(9) . . ? C43 C48 C47 113.2(9) . . ? N11 C48 C47 109.3(8) . . ? C43 C48 H48A 108.0 . . ? N11 C48 H48A 108.0 . . ? C47 C48 H48A 108.0 . . ? N11 C49 C50 111.4(8) . . ? N11 C49 H49A 109.4 . . ? C50 C49 H49A 109.4 . . ? N11 C49 H49B 109.4 . . ? C50 C49 H49B 109.4 . . ? H49A C49 H49B 108.0 . . ? C54 C50 C51 118.1(10) . . ? C54 C50 C49 119.7(10) . . ? C51 C50 C49 122.2(11) . . ? C52 C51 C50 117.8(12) . . ? C52 C51 H51A 121.1 . . ? C50 C51 H51A 121.1 . . ? C51 C52 C53 121.9(11) . . ? C51 C52 H52A 119.0 . . ? C53 C52 H52A 119.0 . . ? N12 C53 C52 122.2(10) . . ? N12 C53 H53A 118.9 . . ? C52 C53 H53A 118.9 . . ? N12 C54 C50 122.3(9) . . ? N12 C54 H54A 118.9 . . ? C50 C54 H54A 118.9 . . ? N13 C55 C56 121.6(12) . . ? N13 C55 H55A 119.2 . . ? C56 C55 H55A 119.2 . . ? C55 C56 C57 119.1(12) . . ? C55 C56 H56A 120.4 . . ? C57 C56 H56A 120.4 . . ? C58 C57 C56 119.5(12) . . ? C58 C57 H57A 120.2 . . ? C56 C57 H57A 120.2 . . ? C57 C58 C59 118.1(13) . . ? C57 C58 H58A 121.0 . . ? C59 C58 H58A 121.0 . . ? N13 C59 C58 121.3(10) . . ? N13 C59 C60 118.4(9) . . ? C58 C59 C60 120.3(10) . . ? N14 C60 C59 111.5(8) . . ? N14 C60 H60A 109.3 . . ? C59 C60 H60A 109.3 . . ? N14 C60 H60B 109.3 . . ? C59 C60 H60B 109.3 . . ? H60A C60 H60B 108.0 . . ? N14 C61 C62 111.3(7) . . ? N14 C61 C66 108.5(7) . . ? C62 C61 C66 110.3(8) . . ? N14 C61 H61A 108.9 . . ? C62 C61 H61A 108.9 . . ? C66 C61 H61A 108.9 . . ? C61 C62 C63 111.5(8) . . ? C61 C62 H62A 109.3 . . ? C63 C62 H62A 109.3 . . ? C61 C62 H62B 109.3 . . ? C63 C62 H62B 109.3 . . ? H62A C62 H62B 108.0 . . ? C64 C63 C62 111.9(8) . . ? C64 C63 H63A 109.2 . . ? C62 C63 H63A 109.2 . . ? C64 C63 H63B 109.2 . . ? C62 C63 H63B 109.2 . . ? H63A C63 H63B 107.9 . . ? C65 C64 C63 110.8(9) . . ? C65 C64 H64A 109.5 . . ? C63 C64 H64A 109.5 . . ? C65 C64 H64B 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 108.1 . . ? C64 C65 C66 113.8(8) . . ? C64 C65 H65A 108.8 . . ? C66 C65 H65A 108.8 . . ? C64 C65 H65B 108.8 . . ? C66 C65 H65B 108.8 . . ? H65A C65 H65B 107.7 . . ? N15 C66 C61 110.0(7) . . ? N15 C66 C65 111.8(8) . . ? C61 C66 C65 109.4(8) . . ? N15 C66 H66A 108.5 . . ? C61 C66 H66A 108.5 . . ? C65 C66 H66A 108.5 . . ? N15 C67 C68 112.7(8) . . ? N15 C67 H67A 109.0 . . ? C68 C67 H67A 109.0 . . ? N15 C67 H67B 109.0 . . ? C68 C67 H67B 109.0 . . ? H67A C67 H67B 107.8 . . ? C69 C68 C72 117.0(11) . . ? C69 C68 C67 123.0(12) . . ? C72 C68 C67 119.9(12) . . ? C68 C69 C70 119.0(13) . . ? C68 C69 H69A 120.5 . . ? C70 C69 H69A 120.5 . . ? C71 C70 C69 119.6(14) . . ? C71 C70 H70A 120.2 . . ? C69 C70 H70A 120.2 . . ? N16 C71 C70 122.7(13) . . ? N16 C71 H71A 118.7 . . ? C70 C71 H71A 118.7 . . ? N16 C72 C68 124.1(13) . . ? N16 C72 H72A 118.0 . . ? C68 C72 H72A 118.0 . . ? O4 C73 H73A 109.5 . . ? O4 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? O4 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C5 N1 C1 120.2(9) . . ? C5 N1 Ag2 125.6(7) . . ? C1 N1 Ag2 113.7(7) . . ? C7 N2 C6 113.6(8) . . ? C7 N2 Ag1 108.5(6) . . ? C6 N2 Ag1 117.0(6) . . ? C7 N2 H2B 105.6 . . ? C6 N2 H2B 105.6 . . ? Ag1 N2 H2B 105.6 . . ? C13 N3 C12 112.3(7) . . ? C13 N3 Ag1 113.6(6) . . ? C12 N3 Ag1 110.3(6) . . ? C13 N3 H3B 114.6 . . ? C12 N3 H3B 87.3 . . ? Ag1 N3 H3B 115.9 . . ? C17 N4 C18 117.4(8) . . ? C17 N4 Ag5 120.7(7) . 2_547 ? C18 N4 Ag5 120.8(6) . 2_547 ? C23 N5 C19 116.8(9) . . ? C23 N5 Ag1 123.1(6) . . ? C19 N5 Ag1 119.3(8) . . ? C24 N6 C25 112.2(7) . . ? C24 N6 Ag2 118.0(6) . . ? C25 N6 Ag2 108.4(5) . . ? C24 N6 H6C 117.5 . . ? C25 N6 H6C 97.8 . . ? Ag2 N6 H6C 100.6 . . ? C31 N7 C30 112.9(7) . . ? C31 N7 Ag2 113.5(5) . . ? C30 N7 Ag2 109.9(5) . . ? C31 N7 H7B 88.8 . . ? C30 N7 H7B 97.5 . . ? Ag2 N7 H7B 132.4 . . ? C36 N8 C35 118.9(9) . . ? C36 N8 Ag5 116.6(7) . . ? C35 N8 Ag5 124.5(6) . . ? C37 N9 C41 118.8(10) . . ? C37 N9 Ag4 118.0(8) . . ? C41 N9 Ag4 122.8(7) . . ? C42 N10 C43 112.4(8) . . ? C42 N10 Ag3 118.5(6) . . ? C43 N10 Ag3 108.4(5) . . ? C42 N10 H10C 111.8 . . ? C43 N10 H10C 104.0 . . ? Ag3 N10 H10C 100.2 . . ? C49 N11 C48 113.6(8) . . ? C49 N11 Ag3 113.3(6) . . ? C48 N11 Ag3 107.0(6) . . ? C49 N11 H11C 108.6 . . ? C48 N11 H11C 106.7 . . ? Ag3 N11 H11C 107.2 . . ? C53 N12 C54 117.6(9) . . ? C53 N12 Ag5 120.0(7) . . ? C54 N12 Ag5 120.7(6) . . ? C55 N13 C59 120.2(9) . . ? C55 N13 Ag3 117.3(8) . . ? C59 N13 Ag3 122.4(7) . . ? C55 N13 H13C 91.4 . . ? C59 N13 H13C 91.4 . . ? Ag3 N13 H13C 91.4 . . ? C61 N14 C60 111.2(7) . . ? C61 N14 Ag4 108.6(5) . . ? C60 N14 Ag4 117.1(6) . . ? C61 N14 H14A 120.0 . . ? C60 N14 H14A 99.4 . . ? Ag4 N14 H14A 100.5 . . ? C67 N15 C66 111.9(7) . . ? C67 N15 Ag4 113.2(6) . . ? C66 N15 Ag4 108.6(5) . . ? C71 N16 C72 117.6(13) . . ? O1 N17 O3 121.1(14) . . ? O1 N17 O2 119.2(16) . . ? O3 N17 O2 119.6(16) . . ? C73 O4 H4B 111.5 . . ? H1WA O1W H1WB 98.8 . . ? H2WA O2W H2WB 147.3 . . ? H3WA O3W H3WB 113.8 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2B O1 0.93 2.46 3.114(14) 127.7 2_547 N3 H3B F3 0.90 2.15 2.927(11) 143.7 . N6 H6C O3 0.90 2.38 3.109(13) 138.3 . N7 H7B F3 0.90 2.26 2.913(10) 128.6 . N10 H10C F16 0.90 2.44 3.124(11) 133.2 . N11 H11C F10 0.90 2.20 3.068(13) 161.5 . N14 H14A F16 0.90 2.28 3.068(12) 146.4 2_648 O4 H4B F7 0.85 2.08 2.925(17) 174.0 . O1W H1WA O4 0.85 1.49 2.29(4) 156.1 . O1W H1WB F5 0.85 2.02 2.85(2) 165.7 . O2W H2WA O1W 0.85 2.26 2.71(4) 113.3 . O2W H2WB O3W 0.85 2.20 2.83(3) 131.9 . O3W H3WA O3 0.85 2.06 2.67(3) 127.2 1_556 _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.803 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.104 data_3 _database_code_depnum_ccdc_archive 'CCDC 875405' #TrackingRef 'cif-LinCheng-120328.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H48 Ag2.50 B2.50 F10 N8' _chemical_formula_weight 1079.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2 _chemical_absolute_configuration . loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 23.97(3) _cell_length_b 15.082(16) _cell_length_c 13.040(14) _cell_angle_alpha 90.00 _cell_angle_beta 111.702(10) _cell_angle_gamma 90.00 _cell_volume 4380(8) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.637 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2160 _exptl_absorpt_coefficient_mu 1.190 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7552 _exptl_absorpt_correction_T_max 0.8324 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11300 _diffrn_reflns_av_R_equivalents 0.0571 _diffrn_reflns_av_sigmaI/netI 0.1046 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 25.02 _reflns_number_total 6747 _reflns_number_gt 5220 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ; ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 2009) ; _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0100P)^2^+350.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(10) _refine_ls_number_reflns 6747 _refine_ls_number_parameters 255 _refine_ls_number_restraints 31 _refine_ls_R_factor_all 0.1479 _refine_ls_R_factor_gt 0.1228 _refine_ls_wR_factor_ref 0.2669 _refine_ls_wR_factor_gt 0.2479 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.70854(6) 0.70843(14) 1.41006(12) 0.0342(4) Uani 1 1 d . . . Ag2 Ag 0.73176(7) 0.78983(13) 1.20894(14) 0.0373(4) Uani 1 1 d . . . Ag3 Ag 0.5000 0.51167(19) 1.5000 0.0600(9) Uani 1 2 d S . . C1 C 0.7566(10) 0.5971(15) 1.1797(18) 0.038(2) Uani 1 1 d . . . H1A H 0.7200 0.6066 1.1190 0.045 Uiso 1 1 calc R . . C2 C 0.7867(9) 0.5120(16) 1.1892(17) 0.038(2) Uani 1 1 d . . . H2A H 0.7702 0.4648 1.1389 0.045 Uiso 1 1 calc R . . C3 C 0.8425(9) 0.5045(15) 1.2786(17) 0.038(2) Uani 1 1 d . . . H3A H 0.8666 0.4532 1.2861 0.045 Uiso 1 1 calc R . . C4 C 0.8597(10) 0.5651(15) 1.3469(18) 0.038(2) Uani 1 1 d . . . H4A H 0.8965 0.5582 1.4078 0.045 Uiso 1 1 calc R . . C5 C 0.8264(10) 0.6448(15) 1.3379(17) 0.038(2) Uani 1 1 d . . . C6 C 0.8462(9) 0.7172(16) 1.4279(17) 0.0380(15) Uani 1 1 d . . . H6A H 0.8898 0.7109 1.4707 0.046 Uiso 1 1 calc R . . H6B H 0.8396 0.7761 1.3919 0.046 Uiso 1 1 calc R . . C7 C 0.8299(9) 0.7704(15) 1.5928(18) 0.0380(15) Uani 1 1 d . . . H7A H 0.8306 0.8326 1.5669 0.046 Uiso 1 1 calc R . . C8 C 0.8946(9) 0.7455(14) 1.6815(19) 0.0380(15) Uani 1 1 d . . . H8A H 0.8928 0.6889 1.7187 0.046 Uiso 1 1 calc R . . H8B H 0.9241 0.7390 1.6451 0.046 Uiso 1 1 calc R . . C9 C 0.9128(9) 0.8213(14) 1.7649(19) 0.0380(15) Uani 1 1 d . . . H9A H 0.9541 0.8106 1.8184 0.046 Uiso 1 1 calc R . . H9B H 0.9131 0.8774 1.7258 0.046 Uiso 1 1 calc R . . C10 C 0.8752(9) 0.8296(15) 1.8202(19) 0.0380(15) Uani 1 1 d . . . H10A H 0.8879 0.8818 1.8693 0.046 Uiso 1 1 calc R . . H10B H 0.8801 0.7768 1.8678 0.046 Uiso 1 1 calc R . . C11 C 0.8078(9) 0.8398(15) 1.7494(19) 0.0380(15) Uani 1 1 d . . . H11A H 0.8004 0.8984 1.7127 0.046 Uiso 1 1 calc R . . H11B H 0.7840 0.8362 1.7972 0.046 Uiso 1 1 calc R . . C12 C 0.7881(9) 0.7656(14) 1.6615(18) 0.0380(15) Uani 1 1 d . . . H12A H 0.7902 0.7060 1.6964 0.046 Uiso 1 1 calc R . . C13 C 0.6798(9) 0.7609(14) 1.6390(19) 0.0380(15) Uani 1 1 d . . . H13A H 0.6933 0.7072 1.6853 0.046 Uiso 1 1 calc R . . H13B H 0.6765 0.8105 1.6861 0.046 Uiso 1 1 calc R . . C14 C 0.6192(11) 0.7442(16) 1.5430(18) 0.044(2) Uani 1 1 d . . . C15 C 0.5829(10) 0.8145(17) 1.4750(18) 0.044(2) Uani 1 1 d . . . H15A H 0.5937 0.8755 1.4800 0.053 Uiso 1 1 calc R . . C16 C 0.5271(10) 0.7767(17) 1.3971(18) 0.044(2) Uani 1 1 d . . . H16A H 0.4983 0.8167 1.3500 0.053 Uiso 1 1 calc R . . C17 C 0.5141(10) 0.6953(16) 1.3876(17) 0.044(2) Uani 1 1 d . . . H17A H 0.4771 0.6779 1.3324 0.053 Uiso 1 1 calc R . . C18 C 0.6016(11) 0.6560(17) 1.5227(18) 0.044(2) Uani 1 1 d . . . H18A H 0.6286 0.6110 1.5629 0.053 Uiso 1 1 calc R . . C19 C 0.6077(9) 0.5947(13) 1.2531(17) 0.0318(18) Uani 1 1 d . . . H19A H 0.6365 0.5513 1.2917 0.038 Uiso 1 1 calc R . . C20 C 0.5522(9) 0.5663(13) 1.1851(17) 0.0318(18) Uani 1 1 d . . . H20A H 0.5428 0.5049 1.1772 0.038 Uiso 1 1 calc R . . C21 C 0.5094(9) 0.6299(13) 1.1273(17) 0.0318(18) Uani 1 1 d . . . H21A H 0.4701 0.6132 1.0799 0.038 Uiso 1 1 calc R . . C22 C 0.5279(8) 0.7236(13) 1.1429(16) 0.0318(18) Uani 1 1 d . . . H22A H 0.5017 0.7697 1.1035 0.038 Uiso 1 1 calc R . . C23 C 0.5842(9) 0.7413(13) 1.2165(18) 0.0318(18) Uani 1 1 d . . . C24 C 0.6057(9) 0.8405(15) 1.2303(19) 0.0346(15) Uani 1 1 d . . . H24A H 0.5708 0.8811 1.2101 0.042 Uiso 1 1 calc R . . H24B H 0.6322 0.8524 1.3077 0.042 Uiso 1 1 calc R . . C25 C 0.6387(8) 0.9544(15) 1.1391(19) 0.0346(15) Uani 1 1 d . . . H25A H 0.6475 0.9866 1.2104 0.042 Uiso 1 1 calc R . . C26 C 0.5809(8) 0.9869(14) 1.0516(18) 0.0346(15) Uani 1 1 d . . . H26A H 0.5739 0.9545 0.9819 0.042 Uiso 1 1 calc R . . H26B H 0.5470 0.9742 1.0752 0.042 Uiso 1 1 calc R . . C27 C 0.5832(8) 1.0830(14) 1.0320(19) 0.0346(15) Uani 1 1 d . . . H27A H 0.5899 1.1157 1.1015 0.042 Uiso 1 1 calc R . . H27B H 0.5444 1.1026 0.9765 0.042 Uiso 1 1 calc R . . C28 C 0.6323(8) 1.1036(15) 0.9921(19) 0.0346(15) Uani 1 1 d . . . H28A H 0.6248 1.0719 0.9218 0.042 Uiso 1 1 calc R . . H28B H 0.6322 1.1680 0.9773 0.042 Uiso 1 1 calc R . . C29 C 0.6908(8) 1.0786(14) 1.0708(19) 0.0346(15) Uani 1 1 d . . . H29A H 0.6989 1.1090 1.1422 0.042 Uiso 1 1 calc R . . H29B H 0.7226 1.0950 1.0429 0.042 Uiso 1 1 calc R . . C30 C 0.6891(8) 0.9766(14) 1.0853(19) 0.0346(15) Uani 1 1 d . . . H30A H 0.6769 0.9477 1.0112 0.042 Uiso 1 1 calc R . . C31 C 0.7987(8) 0.9396(15) 1.1168(18) 0.0346(15) Uani 1 1 d . . . H31A H 0.7864 0.9072 1.0459 0.042 Uiso 1 1 calc R . . H31B H 0.8066 1.0020 1.1030 0.042 Uiso 1 1 calc R . . C32 C 0.8521(10) 0.9009(16) 1.194(2) 0.043(2) Uani 1 1 d . . . C33 C 0.8714(9) 0.8211(15) 1.188(2) 0.043(2) Uani 1 1 d . . . H33A H 0.8483 0.7860 1.1259 0.052 Uiso 1 1 calc R . . C34 C 0.9219(9) 0.7838(18) 1.2616(18) 0.043(2) Uani 1 1 d . . . H34A H 0.9313 0.7228 1.2599 0.052 Uiso 1 1 calc R . . C35 C 0.9586(10) 0.8425(15) 1.340(2) 0.043(2) Uani 1 1 d . . . H35A H 0.9967 0.8218 1.3886 0.052 Uiso 1 1 calc R . . C36 C 0.8912(9) 0.9556(16) 1.2682(19) 0.043(2) Uani 1 1 d . . . H36A H 0.8830 1.0174 1.2648 0.052 Uiso 1 1 calc R . . N1 N 0.7774(8) 0.6597(12) 1.2499(14) 0.038(2) Uani 1 1 d . . . N2 N 0.8143(7) 0.7131(14) 1.5031(14) 0.0380(15) Uani 1 1 d . . . H2B H 0.8237 0.6573 1.5351 0.046 Uiso 1 1 calc R . . N3 N 0.7250(7) 0.7849(14) 1.5789(14) 0.0380(15) Uani 1 1 d . . . H3B H 0.7221 0.8455 1.5643 0.046 Uiso 1 1 calc R . . N4 N 0.5491(9) 0.6326(13) 1.4502(15) 0.044(2) Uani 1 1 d . . . N5 N 0.6237(7) 0.6803(10) 1.2687(14) 0.0318(18) Uani 1 1 d . . . N6 N 0.6387(7) 0.8530(12) 1.1553(15) 0.0346(15) Uani 1 1 d . . . H6C H 0.6154 0.8282 1.0876 0.042 Uiso 1 1 calc R . . N7 N 0.7481(7) 0.9363(12) 1.1615(15) 0.0346(15) Uani 1 1 d . . . H7B H 0.7608 0.9693 1.2264 0.042 Uiso 1 1 calc R . . N8 N 0.9439(8) 0.9230(13) 1.3509(16) 0.043(2) Uani 1 1 d . . . B1 B 0.6525(6) 0.7373(9) 0.9005(11) 0.069(2) Uani 1 1 d D . . F1 F 0.6470(7) 0.6683(9) 0.8299(11) 0.069(2) Uani 1 1 d D . . F2 F 0.6202(6) 0.8090(8) 0.8452(11) 0.069(2) Uani 1 1 d D . . F3 F 0.6332(6) 0.7097(11) 0.9811(10) 0.069(2) Uani 1 1 d D . . F4 F 0.7112(5) 0.7639(9) 0.9451(12) 0.069(2) Uani 1 1 d D . . B2 B 0.5355(11) 1.0696(18) 1.350(3) 0.34(2) Uani 1 1 d D . . F5 F 0.5259(14) 1.1532(18) 1.378(3) 0.34(2) Uani 1 1 d D . . F6 F 0.5054(13) 1.014(2) 1.392(3) 0.34(2) Uani 1 1 d D . . F7 F 0.5142(15) 1.063(3) 1.238(3) 0.34(2) Uani 1 1 d D . . F8 F 0.5951(10) 1.051(2) 1.392(3) 0.34(2) Uani 1 1 d D . . B3 B 0.7593(7) 0.4965(8) 1.5654(10) 0.030(2) Uani 0.50 1 d PD . . F9 F 0.7526(8) 0.4108(7) 1.5920(13) 0.030(2) Uani 0.50 1 d PD . . F10 F 0.7412(8) 0.5524(9) 1.6285(12) 0.030(2) Uani 0.50 1 d PD . . F11 F 0.7275(8) 0.5118(10) 1.4567(9) 0.030(2) Uani 0.50 1 d PD . . F12 F 0.8193(6) 0.5101(11) 1.5869(13) 0.030(2) Uani 0.50 1 d PD . . 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 0.0263(7) 0.0462(10) 0.0274(7) -0.0012(8) 0.0068(6) -0.0027(7) Ag2 0.0334(8) 0.0379(9) 0.0444(9) 0.0147(8) 0.0188(7) 0.0110(7) Ag3 0.0412(14) 0.0391(16) 0.072(2) 0.000 -0.0114(13) 0.000 C1 0.040(5) 0.039(5) 0.031(5) 0.011(4) 0.011(4) 0.003(4) C2 0.040(5) 0.039(5) 0.031(5) 0.011(4) 0.011(4) 0.003(4) C3 0.040(5) 0.039(5) 0.031(5) 0.011(4) 0.011(4) 0.003(4) C4 0.040(5) 0.039(5) 0.031(5) 0.011(4) 0.011(4) 0.003(4) C5 0.040(5) 0.039(5) 0.031(5) 0.011(4) 0.011(4) 0.003(4) C6 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) C7 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) C8 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) C9 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) C10 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) C11 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) C12 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) C13 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) C14 0.053(6) 0.050(6) 0.035(5) 0.004(4) 0.024(4) 0.006(4) C15 0.053(6) 0.050(6) 0.035(5) 0.004(4) 0.024(4) 0.006(4) C16 0.053(6) 0.050(6) 0.035(5) 0.004(4) 0.024(4) 0.006(4) C17 0.053(6) 0.050(6) 0.035(5) 0.004(4) 0.024(4) 0.006(4) C18 0.053(6) 0.050(6) 0.035(5) 0.004(4) 0.024(4) 0.006(4) C19 0.031(4) 0.023(4) 0.039(5) 0.001(3) 0.009(3) 0.000(3) C20 0.031(4) 0.023(4) 0.039(5) 0.001(3) 0.009(3) 0.000(3) C21 0.031(4) 0.023(4) 0.039(5) 0.001(3) 0.009(3) 0.000(3) C22 0.031(4) 0.023(4) 0.039(5) 0.001(3) 0.009(3) 0.000(3) C23 0.031(4) 0.023(4) 0.039(5) 0.001(3) 0.009(3) 0.000(3) C24 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) C25 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) C26 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) C27 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) C28 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) C29 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) C30 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) C31 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) C32 0.032(4) 0.043(5) 0.047(5) -0.009(4) 0.006(4) 0.006(4) C33 0.032(4) 0.043(5) 0.047(5) -0.009(4) 0.006(4) 0.006(4) C34 0.032(4) 0.043(5) 0.047(5) -0.009(4) 0.006(4) 0.006(4) C35 0.032(4) 0.043(5) 0.047(5) -0.009(4) 0.006(4) 0.006(4) C36 0.032(4) 0.043(5) 0.047(5) -0.009(4) 0.006(4) 0.006(4) N1 0.040(5) 0.039(5) 0.031(5) 0.011(4) 0.011(4) 0.003(4) N2 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) N3 0.033(3) 0.034(4) 0.045(4) -0.005(3) 0.012(3) 0.002(3) N4 0.053(6) 0.050(6) 0.035(5) 0.004(4) 0.024(4) 0.006(4) N5 0.031(4) 0.023(4) 0.039(5) 0.001(3) 0.009(3) 0.000(3) N6 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) N7 0.021(3) 0.041(4) 0.046(4) 0.003(3) 0.018(3) 0.002(3) N8 0.032(4) 0.043(5) 0.047(5) -0.009(4) 0.006(4) 0.006(4) B1 0.074(5) 0.071(5) 0.066(5) -0.024(4) 0.031(4) -0.014(4) F1 0.074(5) 0.071(5) 0.066(5) -0.024(4) 0.031(4) -0.014(4) F2 0.074(5) 0.071(5) 0.066(5) -0.024(4) 0.031(4) -0.014(4) F3 0.074(5) 0.071(5) 0.066(5) -0.024(4) 0.031(4) -0.014(4) F4 0.074(5) 0.071(5) 0.066(5) -0.024(4) 0.031(4) -0.014(4) B2 0.209(19) 0.29(3) 0.38(3) -0.19(3) -0.06(2) 0.19(2) F5 0.209(19) 0.29(3) 0.38(3) -0.19(3) -0.06(2) 0.19(2) F6 0.209(19) 0.29(3) 0.38(3) -0.19(3) -0.06(2) 0.19(2) F7 0.209(19) 0.29(3) 0.38(3) -0.19(3) -0.06(2) 0.19(2) F8 0.209(19) 0.29(3) 0.38(3) -0.19(3) -0.06(2) 0.19(2) B3 0.064(7) 0.010(5) 0.011(5) -0.001(4) 0.010(5) 0.013(5) F9 0.064(7) 0.010(5) 0.011(5) -0.001(4) 0.010(5) 0.013(5) F10 0.064(7) 0.010(5) 0.011(5) -0.001(4) 0.010(5) 0.013(5) F11 0.064(7) 0.010(5) 0.011(5) -0.001(4) 0.010(5) 0.013(5) F12 0.064(7) 0.010(5) 0.011(5) -0.001(4) 0.010(5) 0.013(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 N5 2.223(16) . ? Ag1 N2 2.372(15) . ? Ag1 N3 2.386(18) . ? Ag1 Ag2 3.126(3) . ? Ag2 N1 2.213(18) . ? Ag2 N6 2.285(16) . ? Ag2 N7 2.365(18) . ? Ag3 N8 2.334(18) 3_445 ? Ag3 N8 2.334(18) 4_648 ? Ag3 N4 2.39(2) . ? Ag3 N4 2.39(2) 2_658 ? C1 N1 1.28(3) . ? C1 C2 1.46(3) . ? C1 H1A 0.9500 . ? C2 C3 1.42(3) . ? C2 H2A 0.9500 . ? C3 C4 1.23(3) . ? C3 H3A 0.9500 . ? C4 C5 1.42(3) . ? C4 H4A 0.9500 . ? C5 N1 1.32(3) . ? C5 C6 1.54(3) . ? C6 N2 1.45(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 N2 1.39(3) . ? C7 C12 1.57(3) . ? C7 C8 1.60(3) . ? C7 H7A 1.0000 . ? C8 C9 1.53(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.35(3) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.54(3) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.55(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 N3 1.53(3) . ? C12 H12A 1.0000 . ? C13 C14 1.55(3) . ? C13 N3 1.59(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C18 1.39(3) . ? C14 C15 1.45(3) . ? C15 C16 1.46(3) . ? C15 H15A 0.9500 . ? C16 C17 1.26(3) . ? C16 H16A 0.9500 . ? C17 N4 1.33(3) . ? C17 H17A 0.9500 . ? C18 N4 1.31(3) . ? C18 H18A 0.9500 . ? C19 N5 1.34(3) . ? C19 C20 1.37(3) . ? C19 H19A 0.9500 . ? C20 C21 1.40(3) . ? C20 H20A 0.9500 . ? C21 C22 1.47(3) . ? C21 H21A 0.9500 . ? C22 C23 1.36(3) . ? C22 H22A 0.9500 . ? C23 N5 1.32(2) . ? C23 C24 1.57(3) . ? C24 N6 1.48(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.51(3) . ? C25 N6 1.55(3) . ? C25 C30 1.64(3) . ? C25 H25A 1.0000 . ? C26 C27 1.48(3) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.49(3) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.45(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.55(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 N7 1.52(3) . ? C30 H30A 1.0000 . ? C31 C32 1.43(3) . ? C31 N7 1.53(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.30(3) . ? C32 C36 1.35(3) . ? C33 C34 1.36(3) . ? C33 H33A 0.9500 . ? C34 C35 1.39(3) . ? C34 H34A 0.9500 . ? C35 N8 1.29(3) . ? C35 H35A 0.9500 . ? C36 N8 1.41(3) . ? C36 H36A 0.9500 . ? N2 H2B 0.9300 . ? N3 H3B 0.9300 . ? N6 H6C 0.9300 . ? N7 H7B 0.9300 . ? N8 Ag3 2.334(18) 3 ? B1 F3 1.361(9) . ? B1 F1 1.363(9) . ? B1 F4 1.369(9) . ? B1 F2 1.369(9) . ? B2 F6 1.354(10) . ? B2 F7 1.355(10) . ? B2 F5 1.357(10) . ? B2 F8 1.359(10) . ? B3 F10 1.357(9) . ? B3 F11 1.357(9) . ? B3 F9 1.363(9) . ? B3 F12 1.375(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Ag1 N2 155.0(6) . . ? N5 Ag1 N3 130.2(6) . . ? N2 Ag1 N3 74.5(6) . . ? N5 Ag1 Ag2 76.8(5) . . ? N2 Ag1 Ag2 85.9(4) . . ? N3 Ag1 Ag2 124.4(5) . . ? N1 Ag2 N6 141.5(7) . . ? N1 Ag2 N7 140.9(6) . . ? N6 Ag2 N7 76.6(6) . . ? N1 Ag2 Ag1 71.0(5) . . ? N6 Ag2 Ag1 87.9(5) . . ? N7 Ag2 Ag1 133.2(5) . . ? N8 Ag3 N8 110.1(10) 3_445 4_648 ? N8 Ag3 N4 113.7(7) 3_445 . ? N8 Ag3 N4 118.3(7) 4_648 . ? N8 Ag3 N4 118.3(6) 3_445 2_658 ? N8 Ag3 N4 113.7(7) 4_648 2_658 ? N4 Ag3 N4 80.4(9) . 2_658 ? N1 C1 C2 123(2) . . ? N1 C1 H1A 118.7 . . ? C2 C1 H1A 118.7 . . ? C3 C2 C1 115(2) . . ? C3 C2 H2A 122.3 . . ? C1 C2 H2A 122.3 . . ? C4 C3 C2 120(2) . . ? C4 C3 H3A 120.1 . . ? C2 C3 H3A 120.1 . . ? C3 C4 C5 123(2) . . ? C3 C4 H4A 118.7 . . ? C5 C4 H4A 118.7 . . ? N1 C5 C4 120(2) . . ? N1 C5 C6 117.6(19) . . ? C4 C5 C6 122.0(18) . . ? N2 C6 C5 113.1(18) . . ? N2 C6 H6A 109.0 . . ? C5 C6 H6A 109.0 . . ? N2 C6 H6B 109.0 . . ? C5 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? N2 C7 C12 114.9(17) . . ? N2 C7 C8 110.5(16) . . ? C12 C7 C8 103.3(17) . . ? N2 C7 H7A 109.3 . . ? C12 C7 H7A 109.3 . . ? C8 C7 H7A 109.3 . . ? C9 C8 C7 106.5(17) . . ? C9 C8 H8A 110.4 . . ? C7 C8 H8A 110.4 . . ? C9 C8 H8B 110.4 . . ? C7 C8 H8B 110.4 . . ? H8A C8 H8B 108.6 . . ? C10 C9 C8 112.2(19) . . ? C10 C9 H9A 109.2 . . ? C8 C9 H9A 109.2 . . ? C10 C9 H9B 109.2 . . ? C8 C9 H9B 109.2 . . ? H9A C9 H9B 107.9 . . ? C9 C10 C11 117(2) . . ? C9 C10 H10A 108.1 . . ? C11 C10 H10A 108.1 . . ? C9 C10 H10B 108.1 . . ? C11 C10 H10B 108.1 . . ? H10A C10 H10B 107.3 . . ? C10 C11 C12 109.6(17) . . ? C10 C11 H11A 109.7 . . ? C12 C11 H11A 109.7 . . ? C10 C11 H11B 109.7 . . ? C12 C11 H11B 109.7 . . ? H11A C11 H11B 108.2 . . ? N3 C12 C11 109.6(16) . . ? N3 C12 C7 105.2(16) . . ? C11 C12 C7 107.7(17) . . ? N3 C12 H12A 111.3 . . ? C11 C12 H12A 111.3 . . ? C7 C12 H12A 111.3 . . ? C14 C13 N3 104.2(17) . . ? C14 C13 H13A 110.9 . . ? N3 C13 H13A 110.9 . . ? C14 C13 H13B 110.9 . . ? N3 C13 H13B 110.9 . . ? H13A C13 H13B 108.9 . . ? C18 C14 C15 121(2) . . ? C18 C14 C13 116(2) . . ? C15 C14 C13 123(2) . . ? C14 C15 C16 109(2) . . ? C14 C15 H15A 125.5 . . ? C16 C15 H15A 125.5 . . ? C17 C16 C15 125(2) . . ? C17 C16 H16A 117.4 . . ? C15 C16 H16A 117.4 . . ? C16 C17 N4 124(2) . . ? C16 C17 H17A 118.1 . . ? N4 C17 H17A 118.1 . . ? N4 C18 C14 122(2) . . ? N4 C18 H18A 118.8 . . ? C14 C18 H18A 118.8 . . ? N5 C19 C20 123.8(19) . . ? N5 C19 H19A 118.1 . . ? C20 C19 H19A 118.1 . . ? C19 C20 C21 118.5(19) . . ? C19 C20 H20A 120.8 . . ? C21 C20 H20A 120.8 . . ? C20 C21 C22 117.4(18) . . ? C20 C21 H21A 121.3 . . ? C22 C21 H21A 121.3 . . ? C23 C22 C21 117.0(17) . . ? C23 C22 H22A 121.5 . . ? C21 C22 H22A 121.5 . . ? N5 C23 C22 124.3(18) . . ? N5 C23 C24 117.7(17) . . ? C22 C23 C24 117.7(17) . . ? N6 C24 C23 106.2(18) . . ? N6 C24 H24A 110.5 . . ? C23 C24 H24A 110.5 . . ? N6 C24 H24B 110.5 . . ? C23 C24 H24B 110.5 . . ? H24A C24 H24B 108.7 . . ? C26 C25 N6 112.2(16) . . ? C26 C25 C30 103.0(17) . . ? N6 C25 C30 107.3(15) . . ? C26 C25 H25A 111.3 . . ? N6 C25 H25A 111.3 . . ? C30 C25 H25A 111.3 . . ? C27 C26 C25 111.5(18) . . ? C27 C26 H26A 109.3 . . ? C25 C26 H26A 109.3 . . ? C27 C26 H26B 109.3 . . ? C25 C26 H26B 109.3 . . ? H26A C26 H26B 108.0 . . ? C26 C27 C28 110.5(18) . . ? C26 C27 H27A 109.5 . . ? C28 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C28 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C29 C28 C27 112.4(19) . . ? C29 C28 H28A 109.1 . . ? C27 C28 H28A 109.1 . . ? C29 C28 H28B 109.1 . . ? C27 C28 H28B 109.1 . . ? H28A C28 H28B 107.8 . . ? C28 C29 C30 106.5(18) . . ? C28 C29 H29A 110.4 . . ? C30 C29 H29A 110.4 . . ? C28 C29 H29B 110.4 . . ? C30 C29 H29B 110.4 . . ? H29A C29 H29B 108.6 . . ? N7 C30 C29 114.6(17) . . ? N7 C30 C25 107.0(16) . . ? C29 C30 C25 108.0(16) . . ? N7 C30 H30A 109.0 . . ? C29 C30 H30A 109.0 . . ? C25 C30 H30A 109.0 . . ? C32 C31 N7 110.5(18) . . ? C32 C31 H31A 109.6 . . ? N7 C31 H31A 109.6 . . ? C32 C31 H31B 109.6 . . ? N7 C31 H31B 109.6 . . ? H31A C31 H31B 108.1 . . ? C33 C32 C36 116(2) . . ? C33 C32 C31 126(2) . . ? C36 C32 C31 117(2) . . ? C32 C33 C34 126(2) . . ? C32 C33 H33A 117.2 . . ? C34 C33 H33A 117.2 . . ? C33 C34 C35 114(2) . . ? C33 C34 H34A 122.8 . . ? C35 C34 H34A 122.8 . . ? N8 C35 C34 124(2) . . ? N8 C35 H35A 118.1 . . ? C34 C35 H35A 118.1 . . ? C32 C36 N8 121(2) . . ? C32 C36 H36A 119.3 . . ? N8 C36 H36A 119.3 . . ? C1 N1 C5 119(2) . . ? C1 N1 Ag2 117.0(14) . . ? C5 N1 Ag2 124.1(15) . . ? C7 N2 C6 119.8(18) . . ? C7 N2 Ag1 110.7(12) . . ? C6 N2 Ag1 112.8(12) . . ? C7 N2 H2B 103.9 . . ? C6 N2 H2B 103.9 . . ? Ag1 N2 H2B 103.9 . . ? C12 N3 C13 106.6(15) . . ? C12 N3 Ag1 110.0(12) . . ? C13 N3 Ag1 115.7(12) . . ? C12 N3 H3B 108.1 . . ? C13 N3 H3B 108.1 . . ? Ag1 N3 H3B 108.1 . . ? C18 N4 C17 118(2) . . ? C18 N4 Ag3 116.5(15) . . ? C17 N4 Ag3 116.7(15) . . ? C23 N5 C19 119.0(17) . . ? C23 N5 Ag1 123.9(13) . . ? C19 N5 Ag1 115.6(13) . . ? C24 N6 C25 104.2(15) . . ? C24 N6 Ag2 116.4(13) . . ? C25 N6 Ag2 113.9(10) . . ? C24 N6 H6C 107.3 . . ? C25 N6 H6C 107.3 . . ? Ag2 N6 H6C 107.3 . . ? C30 N7 C31 114.4(16) . . ? C30 N7 Ag2 109.9(12) . . ? C31 N7 Ag2 111.2(12) . . ? C30 N7 H7B 107.0 . . ? C31 N7 H7B 107.0 . . ? Ag2 N7 H7B 107.0 . . ? C35 N8 C36 116.7(19) . . ? C35 N8 Ag3 122.3(15) . 3 ? C36 N8 Ag3 120.9(14) . 3 ? F3 B1 F1 108.1(11) . . ? F3 B1 F4 110.5(11) . . ? F1 B1 F4 109.8(11) . . ? F3 B1 F2 111.2(11) . . ? F1 B1 F2 110.7(11) . . ? F4 B1 F2 106.6(11) . . ? F6 B2 F7 110.4(15) . . ? F6 B2 F5 107.4(14) . . ? F7 B2 F5 108.9(14) . . ? F6 B2 F8 110.0(14) . . ? F7 B2 F8 109.9(14) . . ? F5 B2 F8 110.2(13) . . ? F10 B3 F11 110.2(9) . . ? F10 B3 F9 109.9(9) . . ? F11 B3 F9 110.7(9) . . ? F10 B3 F12 109.1(9) . . ? F11 B3 F12 109.2(9) . . ? F9 B3 F12 107.6(8) . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 7.635 _refine_diff_density_min -1.806 _refine_diff_density_rms 0.264 data_4 _database_code_depnum_ccdc_archive 'CCDC 875406' #TrackingRef 'cif-LinCheng-120328.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H48 Ag2.50 Cl2.50 N8 O10' _chemical_formula_weight 1111.12 _chemical_absolute_configuration . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 23.966(3) _cell_length_b 15.116(2) _cell_length_c 13.0659(18) _cell_angle_alpha 90.00 _cell_angle_beta 111.7460(10) _cell_angle_gamma 90.00 _cell_volume 4396.5(11) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.679 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2240 _exptl_absorpt_coefficient_mu 1.321 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6772 _exptl_absorpt_correction_T_max 0.7251 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13341 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_sigmaI/netI 0.0568 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 25.05 _reflns_number_total 6451 _reflns_number_gt 5641 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ; ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 2009) ; _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0055P)^2^+188.9285P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(13) _refine_ls_number_reflns 6451 _refine_ls_number_parameters 502 _refine_ls_number_restraints 31 _refine_ls_R_factor_all 0.0935 _refine_ls_R_factor_gt 0.0821 _refine_ls_wR_factor_ref 0.1815 _refine_ls_wR_factor_gt 0.1730 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.910 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.29138(8) 0.70956(18) 0.41004(16) 0.0345(5) Uani 1 1 d . . . Ag2 Ag -0.26807(9) 0.79112(18) 0.20924(18) 0.0382(6) Uani 1 1 d . . . Ag3 Ag -0.5000 0.5132(3) 0.5000 0.0648(12) Uani 1 2 d S . . C1 C -0.2413(13) 0.597(2) 0.178(2) 0.042(7) Uani 1 1 d . . . H1A H -0.2739 0.6082 0.1104 0.050 Uiso 1 1 calc R . . C2 C -0.2163(16) 0.517(2) 0.192(3) 0.075(13) Uani 1 1 d . . . H2A H -0.2373 0.4690 0.1471 0.089 Uiso 1 1 calc R . . C3 C -0.1614(17) 0.504(2) 0.270(3) 0.055(9) Uani 1 1 d . . . H3A H -0.1377 0.4535 0.2685 0.066 Uiso 1 1 calc R . . C4 C -0.1411(12) 0.569(2) 0.354(2) 0.042(7) Uani 1 1 d . . . H4A H -0.1064 0.5584 0.4184 0.050 Uiso 1 1 calc R . . C5 C -0.1732(12) 0.6481(18) 0.340(3) 0.036(7) Uani 1 1 d . . . C6 C -0.1539(10) 0.7209(19) 0.427(2) 0.029(6) Uani 1 1 d . . . H6A H -0.1101 0.7175 0.4701 0.035 Uiso 1 1 calc R . . H6B H -0.1633 0.7799 0.3922 0.035 Uiso 1 1 calc R . . C7 C -0.1682(10) 0.7705(17) 0.593(2) 0.027(6) Uani 1 1 d . . . H7A H -0.1674 0.8308 0.5617 0.033 Uiso 1 1 calc R . . C8 C -0.1049(12) 0.750(2) 0.682(2) 0.046(8) Uani 1 1 d . . . H8A H -0.1063 0.6922 0.7173 0.055 Uiso 1 1 calc R . . H8B H -0.0750 0.7453 0.6468 0.055 Uiso 1 1 calc R . . C9 C -0.0855(14) 0.821(3) 0.770(3) 0.060(10) Uani 1 1 d . . . H9A H -0.0443 0.8087 0.8223 0.072 Uiso 1 1 calc R . . H9B H -0.0852 0.8792 0.7348 0.072 Uiso 1 1 calc R . . C10 C -0.1270(13) 0.825(2) 0.830(3) 0.052(8) Uani 1 1 d . . . H10A H -0.1160 0.8754 0.8818 0.063 Uiso 1 1 calc R . . H10B H -0.1231 0.7700 0.8733 0.063 Uiso 1 1 calc R . . C11 C -0.1928(14) 0.835(2) 0.750(2) 0.050(8) Uani 1 1 d . . . H11A H -0.2195 0.8285 0.7914 0.060 Uiso 1 1 calc R . . H11B H -0.1983 0.8961 0.7191 0.060 Uiso 1 1 calc R . . C12 C -0.2119(11) 0.7713(18) 0.656(2) 0.033(7) Uani 1 1 d . . . H12A H -0.2100 0.7111 0.6890 0.040 Uiso 1 1 calc R . . C13 C -0.3196(11) 0.765(2) 0.628(2) 0.036(7) Uani 1 1 d . . . H13A H -0.3057 0.7137 0.6780 0.044 Uiso 1 1 calc R . . H13B H -0.3235 0.8162 0.6714 0.044 Uiso 1 1 calc R . . C14 C -0.3779(12) 0.745(2) 0.544(2) 0.040(7) Uani 1 1 d . . . C15 C -0.4177(13) 0.812(2) 0.481(2) 0.042(8) Uani 1 1 d . . . H15A H -0.4079 0.8726 0.4944 0.051 Uiso 1 1 calc R . . C16 C -0.4716(12) 0.786(3) 0.398(2) 0.048(8) Uani 1 1 d . . . H16A H -0.4969 0.8278 0.3482 0.058 Uiso 1 1 calc R . . C17 C -0.4867(14) 0.701(3) 0.389(3) 0.053(9) Uani 1 1 d . . . H17A H -0.5253 0.6863 0.3369 0.063 Uiso 1 1 calc R . . C18 C -0.3984(12) 0.658(2) 0.524(2) 0.038(7) Uani 1 1 d . . . H18A H -0.3727 0.6122 0.5657 0.046 Uiso 1 1 calc R . . C19 C -0.3943(13) 0.5959(19) 0.253(2) 0.040(7) Uani 1 1 d . . . H19A H -0.3664 0.5511 0.2905 0.048 Uiso 1 1 calc R . . C20 C -0.4516(13) 0.5700(19) 0.184(2) 0.041(7) Uani 1 1 d . . . H20A H -0.4627 0.5094 0.1759 0.049 Uiso 1 1 calc R . . C21 C -0.4894(12) 0.631(2) 0.132(2) 0.040(7) Uani 1 1 d . . . H21A H -0.5288 0.6146 0.0844 0.048 Uiso 1 1 calc R . . C22 C -0.4737(9) 0.718(2) 0.1439(19) 0.032(6) Uani 1 1 d . . . H22A H -0.5020 0.7624 0.1064 0.038 Uiso 1 1 calc R . . C23 C -0.4145(11) 0.7412(19) 0.213(2) 0.030(6) Uani 1 1 d . . . C24 C -0.3948(11) 0.8377(18) 0.227(2) 0.030(6) Uani 1 1 d . . . H24A H -0.4303 0.8770 0.2082 0.036 Uiso 1 1 calc R . . H24B H -0.3684 0.8493 0.3048 0.036 Uiso 1 1 calc R . . C25 C -0.3586(11) 0.9503(18) 0.133(2) 0.030(6) Uani 1 1 d . . . H25A H -0.3483 0.9817 0.2052 0.036 Uiso 1 1 calc R . . C26 C -0.4193(11) 0.9889(19) 0.052(2) 0.038(7) Uani 1 1 d . . . H26A H -0.4307 0.9569 -0.0192 0.045 Uiso 1 1 calc R . . H26B H -0.4508 0.9775 0.0820 0.045 Uiso 1 1 calc R . . C27 C -0.4178(13) 1.088(2) 0.030(3) 0.051(8) Uani 1 1 d . . . H27A H -0.4566 1.1068 -0.0270 0.061 Uiso 1 1 calc R . . H27B H -0.4118 1.1218 0.0979 0.061 Uiso 1 1 calc R . . C28 C -0.3678(13) 1.108(2) -0.010(3) 0.049(9) Uani 1 1 d . . . H28A H -0.3645 1.1731 -0.0163 0.059 Uiso 1 1 calc R . . H28B H -0.3774 1.0821 -0.0838 0.059 Uiso 1 1 calc R . . C29 C -0.3086(12) 1.0724(19) 0.067(2) 0.037(7) Uani 1 1 d . . . H29A H -0.2772 1.0865 0.0372 0.044 Uiso 1 1 calc R . . H29B H -0.2975 1.1019 0.1395 0.044 Uiso 1 1 calc R . . C30 C -0.3103(12) 0.978(2) 0.082(2) 0.041(8) Uani 1 1 d . . . H30A H -0.3217 0.9490 0.0080 0.050 Uiso 1 1 calc R . . C31 C -0.2047(12) 0.941(2) 0.111(2) 0.038(7) Uani 1 1 d . . . H31A H -0.1992 1.0036 0.0941 0.046 Uiso 1 1 calc R . . H31B H -0.2168 0.9066 0.0422 0.046 Uiso 1 1 calc R . . C32 C -0.1458(11) 0.9049(18) 0.194(2) 0.027(6) Uani 1 1 d . . . C33 C -0.1295(13) 0.8168(19) 0.184(2) 0.040(7) Uani 1 1 d . . . H33A H -0.1541 0.7794 0.1267 0.047 Uiso 1 1 calc R . . C34 C -0.0754(13) 0.787(2) 0.263(3) 0.051(8) Uani 1 1 d . . . H34A H -0.0625 0.7279 0.2595 0.062 Uiso 1 1 calc R . . C35 C -0.0409(11) 0.843(2) 0.344(3) 0.050(9) Uani 1 1 d . . . H35A H -0.0046 0.8203 0.3967 0.060 Uiso 1 1 calc R . . C36 C -0.1077(11) 0.958(2) 0.275(2) 0.036(7) Uani 1 1 d . . . H36A H -0.1176 1.0182 0.2761 0.044 Uiso 1 1 calc R . . N1 N -0.2238(8) 0.6619(15) 0.2507(17) 0.029(5) Uani 1 1 d . . . N2 N -0.1883(8) 0.7062(17) 0.5017(15) 0.030(5) Uani 1 1 d . . . H2B H -0.1792 0.6546 0.5308 0.036 Uiso 1 1 d R . . N3 N -0.2749(8) 0.7848(17) 0.5788(15) 0.029(5) Uani 1 1 d . . . H3B H -0.2784 0.8403 0.5632 0.035 Uiso 1 1 d R . . N4 N -0.4527(10) 0.6335(18) 0.448(2) 0.046(7) Uani 1 1 d . . . N5 N -0.3764(9) 0.6793(14) 0.2694(16) 0.028(5) Uani 1 1 d . . . N6 N -0.3620(9) 0.8548(15) 0.1532(18) 0.030(5) Uani 1 1 d . . . H6C H -0.3828 0.8313 0.0907 0.036 Uiso 1 1 d R . . N7 N -0.2522(9) 0.9352(15) 0.1592(17) 0.029(5) Uani 1 1 d . . . H7B H -0.2405 0.9663 0.2186 0.035 Uiso 1 1 d R . . N8 N -0.0551(9) 0.9262(17) 0.354(2) 0.043(6) Uani 1 1 d . . . Cl1 Cl -0.3479(3) 0.7391(5) -0.0998(6) 0.0407(17) Uani 1 1 d D . . O1 O -0.3838(11) 0.8138(13) -0.155(2) 0.092(9) Uani 1 1 d D . . O2 O -0.3560(11) 0.6692(12) -0.1783(16) 0.067(7) Uani 1 1 d D . . O3 O -0.2859(7) 0.7646(19) -0.052(2) 0.099(11) Uani 1 1 d D . . O4 O -0.3672(10) 0.7089(18) -0.0141(14) 0.069(7) Uani 1 1 d D . . Cl2 Cl -0.0165(5) 0.5420(8) 0.6499(10) 0.090(2) Uani 1 1 d D . . O5 O -0.0082(13) 0.6270(13) 0.610(2) 0.090(2) Uani 1 1 d D . . O6 O -0.0782(8) 0.527(2) 0.638(2) 0.090(2) Uani 1 1 d D . . O7 O -0.0024(12) 0.4805(16) 0.5786(19) 0.090(2) Uani 1 1 d D . . O8 O 0.0213(11) 0.5250(19) 0.7602(14) 0.090(2) Uani 1 1 d D . . Cl3 Cl -0.2642(10) 0.4908(13) 0.5521(17) 0.090(2) Uani 0.50 1 d PD . . O9 O -0.2326(19) 0.411(2) 0.597(3) 0.090(2) Uani 0.50 1 d PD . . O10 O -0.250(2) 0.562(2) 0.630(3) 0.090(2) Uani 0.50 1 d PD . . O11 O -0.257(2) 0.516(3) 0.452(2) 0.090(2) Uani 0.50 1 d PD . . O12 O -0.3281(11) 0.472(3) 0.523(3) 0.090(2) Uani 0.50 1 d PD . . 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 0.0282(10) 0.0454(13) 0.0271(11) 0.0010(10) 0.0069(8) -0.0036(9) Ag2 0.0338(10) 0.0381(12) 0.0435(13) 0.0138(11) 0.0152(9) 0.0113(10) Ag3 0.0439(19) 0.035(2) 0.081(3) 0.000 -0.0167(18) 0.000 C1 0.046(17) 0.046(19) 0.036(17) 0.002(14) 0.017(14) -0.012(14) C2 0.07(2) 0.013(15) 0.11(3) -0.040(19) 0.00(2) 0.006(15) C3 0.09(2) 0.027(18) 0.05(2) 0.008(15) 0.029(19) 0.024(17) C4 0.037(15) 0.05(2) 0.034(17) 0.017(14) 0.010(13) 0.017(13) C5 0.033(14) 0.025(15) 0.06(2) -0.005(14) 0.035(15) -0.006(11) C6 0.027(12) 0.026(15) 0.030(14) -0.001(12) 0.007(10) -0.003(11) C7 0.028(12) 0.025(16) 0.030(15) -0.005(11) 0.014(11) 0.002(10) C8 0.036(15) 0.06(2) 0.038(18) -0.015(15) 0.005(13) -0.001(13) C9 0.047(18) 0.08(3) 0.037(19) -0.032(18) 0.000(15) -0.016(17) C10 0.049(18) 0.05(2) 0.05(2) -0.007(16) 0.009(16) 0.001(15) C11 0.059(19) 0.06(2) 0.031(18) -0.026(15) 0.015(15) -0.011(16) C12 0.035(14) 0.030(17) 0.040(17) 0.005(12) 0.022(13) -0.010(11) C13 0.038(15) 0.05(2) 0.028(16) -0.005(12) 0.017(13) -0.002(12) C14 0.032(14) 0.054(19) 0.041(18) -0.003(14) 0.021(13) 0.004(13) C15 0.062(19) 0.04(2) 0.036(17) -0.006(13) 0.033(15) -0.008(14) C16 0.031(14) 0.09(3) 0.024(16) 0.023(18) 0.005(12) 0.000(18) C17 0.046(17) 0.08(3) 0.048(19) -0.01(2) 0.030(15) -0.027(19) C18 0.038(15) 0.038(18) 0.045(18) 0.005(14) 0.023(14) 0.006(12) C19 0.050(17) 0.019(14) 0.033(17) -0.001(12) -0.004(13) 0.004(12) C20 0.055(18) 0.028(16) 0.024(16) 0.003(12) -0.004(13) -0.010(13) C21 0.031(14) 0.041(18) 0.039(18) 0.008(14) 0.004(13) -0.002(12) C22 0.014(10) 0.047(18) 0.027(14) 0.001(14) 0.000(9) 0.003(12) C23 0.022(12) 0.036(16) 0.027(15) -0.014(12) 0.005(11) 0.003(11) C24 0.027(13) 0.023(14) 0.046(18) 0.008(12) 0.021(13) -0.003(10) C25 0.027(13) 0.034(16) 0.024(15) 0.022(12) 0.004(11) 0.006(11) C26 0.026(13) 0.037(17) 0.051(18) 0.011(13) 0.016(13) 0.002(11) C27 0.038(16) 0.04(2) 0.07(2) 0.020(17) 0.026(16) 0.018(14) C28 0.038(16) 0.039(19) 0.08(2) 0.017(17) 0.036(17) 0.015(13) C29 0.034(14) 0.030(16) 0.049(18) -0.021(13) 0.019(14) -0.003(11) C30 0.031(14) 0.06(2) 0.037(17) -0.035(15) 0.019(13) -0.012(13) C31 0.033(14) 0.048(19) 0.033(17) 0.013(14) 0.013(13) 0.007(13) C32 0.026(12) 0.039(16) 0.016(13) 0.000(11) 0.008(10) -0.005(11) C33 0.043(15) 0.028(17) 0.048(19) -0.018(13) 0.017(14) -0.001(12) C34 0.052(18) 0.036(18) 0.07(2) 0.003(18) 0.029(17) 0.023(16) C35 0.011(12) 0.05(2) 0.08(2) 0.007(17) 0.005(13) 0.014(12) C36 0.025(13) 0.035(16) 0.041(17) -0.006(13) 0.002(12) -0.003(11) N1 0.020(10) 0.040(13) 0.020(12) 0.005(10) 0.000(9) -0.004(9) N2 0.036(11) 0.034(12) 0.019(11) -0.001(11) 0.009(9) 0.007(11) N3 0.028(10) 0.037(13) 0.024(11) 0.011(10) 0.012(8) 0.005(10) N4 0.026(12) 0.051(17) 0.065(18) -0.007(14) 0.020(13) 0.000(11) N5 0.033(11) 0.030(13) 0.017(11) 0.004(9) 0.004(9) -0.008(9) N6 0.035(12) 0.029(13) 0.030(13) -0.001(10) 0.016(10) 0.005(9) N7 0.031(11) 0.035(13) 0.019(12) 0.000(9) 0.008(9) -0.001(9) N8 0.023(11) 0.041(15) 0.049(16) -0.003(12) -0.004(10) 0.007(10) Cl1 0.042(4) 0.042(4) 0.034(4) -0.010(3) 0.009(3) -0.004(3) O1 0.10(2) 0.05(2) 0.09(2) -0.006(15) -0.002(17) 0.019(15) O2 0.11(2) 0.051(16) 0.051(15) -0.025(12) 0.042(15) -0.015(14) O3 0.050(15) 0.10(3) 0.16(3) -0.04(2) 0.051(18) -0.024(15) O4 0.081(16) 0.090(19) 0.040(13) -0.015(15) 0.026(12) -0.021(17) Cl2 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) O5 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) O6 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) O7 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) O8 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) Cl3 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) O9 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) O10 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) O11 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(5) O12 0.101(6) 0.075(6) 0.086(6) -0.007(5) 0.025(5) 0.006(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 N5 2.23(2) . ? Ag1 N2 2.313(19) . ? Ag1 N3 2.38(2) . ? Ag1 Ag2 3.131(3) . ? Ag2 N1 2.19(2) . ? Ag2 N6 2.30(2) . ? Ag2 N7 2.35(2) . ? Ag3 N8 2.29(2) 3_445 ? Ag3 N8 2.29(2) 4_446 ? Ag3 N4 2.37(3) . ? Ag3 N4 2.37(3) 2_456 ? C1 N1 1.32(4) . ? C1 C2 1.33(4) . ? C1 H1A 0.9500 . ? C2 C3 1.35(5) . ? C2 H2A 0.9500 . ? C3 C4 1.42(4) . ? C3 H3A 0.9500 . ? C4 C5 1.40(4) . ? C4 H4A 0.9500 . ? C5 N1 1.35(4) . ? C5 C6 1.53(4) . ? C6 N2 1.50(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 N2 1.47(3) . ? C7 C12 1.56(3) . ? C7 C8 1.57(4) . ? C7 H7A 1.0000 . ? C8 C9 1.51(4) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.48(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.54(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.49(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 N3 1.49(3) . ? C12 H12A 1.0000 . ? C13 C14 1.45(4) . ? C13 N3 1.47(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C18 1.39(4) . ? C14 C15 1.43(4) . ? C15 C16 1.40(4) . ? C15 H15A 0.9500 . ? C16 C17 1.32(5) . ? C16 H16A 0.9500 . ? C17 N4 1.35(5) . ? C17 H17A 0.9500 . ? C18 N4 1.36(4) . ? C18 H18A 0.9500 . ? C19 N5 1.32(3) . ? C19 C20 1.39(4) . ? C19 H19A 0.9500 . ? C20 C21 1.30(4) . ? C20 H20A 0.9500 . ? C21 C22 1.36(4) . ? C21 H21A 0.9500 . ? C22 C23 1.42(3) . ? C22 H22A 0.9500 . ? C23 N5 1.32(3) . ? C23 C24 1.52(4) . ? C24 N6 1.48(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 N6 1.48(3) . ? C25 C26 1.56(3) . ? C25 C30 1.59(4) . ? C25 H25A 1.0000 . ? C26 C27 1.53(4) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.50(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.50(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.45(4) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 N7 1.53(4) . ? C30 H30A 1.0000 . ? C31 N7 1.49(3) . ? C31 C32 1.53(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C36 1.36(4) . ? C32 C33 1.41(4) . ? C33 C34 1.40(4) . ? C33 H33A 0.9500 . ? C34 C35 1.37(5) . ? C34 H34A 0.9500 . ? C35 N8 1.33(4) . ? C35 H35A 0.9500 . ? C36 N8 1.39(3) . ? C36 H36A 0.9500 . ? N2 H2B 0.8600 . ? N3 H3B 0.8600 . ? N6 H6C 0.8600 . ? N7 H7B 0.8600 . ? N8 Ag3 2.29(2) 3 ? Cl1 O3 1.434(13) . ? Cl1 O4 1.435(13) . ? Cl1 O2 1.435(13) . ? Cl1 O1 1.441(14) . ? Cl2 O8 1.412(14) . ? Cl2 O5 1.428(15) . ? Cl2 O7 1.442(14) . ? Cl2 O6 1.446(15) . ? Cl3 O9 1.427(8) . ? Cl3 O10 1.433(8) . ? Cl3 O11 1.434(8) . ? Cl3 O12 1.462(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Ag1 N2 153.9(7) . . ? N5 Ag1 N3 130.5(7) . . ? N2 Ag1 N3 75.6(6) . . ? N5 Ag1 Ag2 77.4(5) . . ? N2 Ag1 Ag2 87.4(5) . . ? N3 Ag1 Ag2 124.6(6) . . ? N1 Ag2 N6 141.0(8) . . ? N1 Ag2 N7 141.5(7) . . ? N6 Ag2 N7 76.3(7) . . ? N1 Ag2 Ag1 70.3(5) . . ? N6 Ag2 Ag1 88.5(5) . . ? N7 Ag2 Ag1 134.2(5) . . ? N8 Ag3 N8 109.9(13) 3_445 4_446 ? N8 Ag3 N4 112.9(9) 3_445 . ? N8 Ag3 N4 119.4(8) 4_446 . ? N8 Ag3 N4 119.4(8) 3_445 2_456 ? N8 Ag3 N4 112.9(9) 4_446 2_456 ? N4 Ag3 N4 80.0(12) . 2_456 ? N1 C1 C2 124(3) . . ? N1 C1 H1A 117.8 . . ? C2 C1 H1A 117.8 . . ? C1 C2 C3 120(3) . . ? C1 C2 H2A 119.8 . . ? C3 C2 H2A 119.8 . . ? C2 C3 C4 116(3) . . ? C2 C3 H3A 121.9 . . ? C4 C3 H3A 121.9 . . ? C5 C4 C3 118(3) . . ? C5 C4 H4A 120.8 . . ? C3 C4 H4A 120.8 . . ? N1 C5 C4 121(3) . . ? N1 C5 C6 117(2) . . ? C4 C5 C6 121(3) . . ? N2 C6 C5 107(2) . . ? N2 C6 H6A 110.4 . . ? C5 C6 H6A 110.4 . . ? N2 C6 H6B 110.4 . . ? C5 C6 H6B 110.4 . . ? H6A C6 H6B 108.6 . . ? N2 C7 C12 110.7(19) . . ? N2 C7 C8 114(2) . . ? C12 C7 C8 105(2) . . ? N2 C7 H7A 109.0 . . ? C12 C7 H7A 109.0 . . ? C8 C7 H7A 109.0 . . ? C9 C8 C7 111(3) . . ? C9 C8 H8A 109.4 . . ? C7 C8 H8A 109.4 . . ? C9 C8 H8B 109.4 . . ? C7 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C10 C9 C8 110(3) . . ? C10 C9 H9A 109.6 . . ? C8 C9 H9A 109.6 . . ? C10 C9 H9B 109.6 . . ? C8 C9 H9B 109.6 . . ? H9A C9 H9B 108.1 . . ? C9 C10 C11 111(3) . . ? C9 C10 H10A 109.4 . . ? C11 C10 H10A 109.4 . . ? C9 C10 H10B 109.4 . . ? C11 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? C12 C11 C10 115(3) . . ? C12 C11 H11A 108.6 . . ? C10 C11 H11A 108.6 . . ? C12 C11 H11B 108.6 . . ? C10 C11 H11B 108.6 . . ? H11A C11 H11B 107.6 . . ? N3 C12 C11 113(2) . . ? N3 C12 C7 111(2) . . ? C11 C12 C7 112(2) . . ? N3 C12 H12A 106.8 . . ? C11 C12 H12A 106.8 . . ? C7 C12 H12A 106.8 . . ? C14 C13 N3 112(2) . . ? C14 C13 H13A 109.3 . . ? N3 C13 H13A 109.3 . . ? C14 C13 H13B 109.3 . . ? N3 C13 H13B 109.3 . . ? H13A C13 H13B 107.9 . . ? C18 C14 C15 117(3) . . ? C18 C14 C13 121(3) . . ? C15 C14 C13 122(3) . . ? C16 C15 C14 118(3) . . ? C16 C15 H15A 120.8 . . ? C14 C15 H15A 120.8 . . ? C17 C16 C15 119(3) . . ? C17 C16 H16A 120.6 . . ? C15 C16 H16A 120.6 . . ? C16 C17 N4 126(3) . . ? C16 C17 H17A 116.8 . . ? N4 C17 H17A 116.8 . . ? N4 C18 C14 124(3) . . ? N4 C18 H18A 117.8 . . ? C14 C18 H18A 117.8 . . ? N5 C19 C20 124(3) . . ? N5 C19 H19A 118.1 . . ? C20 C19 H19A 118.1 . . ? C21 C20 C19 118(3) . . ? C21 C20 H20A 120.9 . . ? C19 C20 H20A 120.9 . . ? C20 C21 C22 121(3) . . ? C20 C21 H21A 119.4 . . ? C22 C21 H21A 119.4 . . ? C21 C22 C23 119(3) . . ? C21 C22 H22A 120.7 . . ? C23 C22 H22A 120.7 . . ? N5 C23 C22 120(3) . . ? N5 C23 C24 119(2) . . ? C22 C23 C24 120(2) . . ? N6 C24 C23 108(2) . . ? N6 C24 H24A 110.2 . . ? C23 C24 H24A 110.2 . . ? N6 C24 H24B 110.2 . . ? C23 C24 H24B 110.2 . . ? H24A C24 H24B 108.5 . . ? N6 C25 C26 113(2) . . ? N6 C25 C30 115(2) . . ? C26 C25 C30 105(2) . . ? N6 C25 H25A 107.9 . . ? C26 C25 H25A 107.9 . . ? C30 C25 H25A 107.9 . . ? C27 C26 C25 114(2) . . ? C27 C26 H26A 108.7 . . ? C25 C26 H26A 108.7 . . ? C27 C26 H26B 108.7 . . ? C25 C26 H26B 108.7 . . ? H26A C26 H26B 107.6 . . ? C28 C27 C26 110(2) . . ? C28 C27 H27A 109.7 . . ? C26 C27 H27A 109.7 . . ? C28 C27 H27B 109.7 . . ? C26 C27 H27B 109.7 . . ? H27A C27 H27B 108.2 . . ? C27 C28 C29 112(3) . . ? C27 C28 H28A 109.2 . . ? C29 C28 H28A 109.2 . . ? C27 C28 H28B 109.2 . . ? C29 C28 H28B 109.2 . . ? H28A C28 H28B 107.9 . . ? C30 C29 C28 112(2) . . ? C30 C29 H29A 109.2 . . ? C28 C29 H29A 109.2 . . ? C30 C29 H29B 109.2 . . ? C28 C29 H29B 109.2 . . ? H29A C29 H29B 107.9 . . ? C29 C30 N7 116(2) . . ? C29 C30 C25 112(2) . . ? N7 C30 C25 104(2) . . ? C29 C30 H30A 108.2 . . ? N7 C30 H30A 108.2 . . ? C25 C30 H30A 108.2 . . ? N7 C31 C32 109(2) . . ? N7 C31 H31A 109.8 . . ? C32 C31 H31A 109.8 . . ? N7 C31 H31B 109.8 . . ? C32 C31 H31B 109.8 . . ? H31A C31 H31B 108.3 . . ? C36 C32 C33 120(3) . . ? C36 C32 C31 121(3) . . ? C33 C32 C31 119(2) . . ? C34 C33 C32 117(3) . . ? C34 C33 H33A 121.6 . . ? C32 C33 H33A 121.6 . . ? C35 C34 C33 120(3) . . ? C35 C34 H34A 120.0 . . ? C33 C34 H34A 120.0 . . ? N8 C35 C34 124(3) . . ? N8 C35 H35A 118.0 . . ? C34 C35 H35A 118.0 . . ? C32 C36 N8 123(3) . . ? C32 C36 H36A 118.6 . . ? N8 C36 H36A 118.6 . . ? C1 N1 C5 117(2) . . ? C1 N1 Ag2 119.1(19) . . ? C5 N1 Ag2 123.2(18) . . ? C7 N2 C6 109(2) . . ? C7 N2 Ag1 111.8(14) . . ? C6 N2 Ag1 113.5(13) . . ? C7 N2 H2B 106.8 . . ? C6 N2 H2B 108.1 . . ? Ag1 N2 H2B 107.1 . . ? C13 N3 C12 113.5(19) . . ? C13 N3 Ag1 114.0(16) . . ? C12 N3 Ag1 110.0(14) . . ? C13 N3 H3B 106.3 . . ? C12 N3 H3B 106.3 . . ? Ag1 N3 H3B 106.1 . . ? C17 N4 C18 115(3) . . ? C17 N4 Ag3 119.3(18) . . ? C18 N4 Ag3 115(2) . . ? C23 N5 C19 118(2) . . ? C23 N5 Ag1 123.0(18) . . ? C19 N5 Ag1 118.2(18) . . ? C25 N6 C24 111.4(19) . . ? C25 N6 Ag2 110.8(14) . . ? C24 N6 Ag2 114.4(16) . . ? C25 N6 H6C 106.6 . . ? C24 N6 H6C 106.7 . . ? Ag2 N6 H6C 106.5 . . ? C31 N7 C30 110(2) . . ? C31 N7 Ag2 113.6(17) . . ? C30 N7 Ag2 111.9(16) . . ? C31 N7 H7B 107.4 . . ? C30 N7 H7B 106.3 . . ? Ag2 N7 H7B 106.8 . . ? C35 N8 C36 117(2) . . ? C35 N8 Ag3 122.6(19) . 3 ? C36 N8 Ag3 120.8(19) . 3 ? O3 Cl1 O4 109.1(14) . . ? O3 Cl1 O2 110.7(14) . . ? O4 Cl1 O2 109.0(13) . . ? O3 Cl1 O1 109.8(15) . . ? O4 Cl1 O1 109.3(15) . . ? O2 Cl1 O1 108.9(13) . . ? O8 Cl2 O5 114.4(16) . . ? O8 Cl2 O7 109.1(15) . . ? O5 Cl2 O7 104.3(15) . . ? O8 Cl2 O6 109.2(16) . . ? O5 Cl2 O6 112.0(19) . . ? O7 Cl2 O6 107.6(16) . . ? O9 Cl3 O10 112.6(12) . . ? O9 Cl3 O11 112.1(12) . . ? O10 Cl3 O11 111.9(12) . . ? O9 Cl3 O12 106.7(12) . . ? O10 Cl3 O12 106.6(12) . . ? O11 Cl3 O12 106.4(12) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3 H3B O9 0.86 2.45 3.05(5) 126.7 4_456 N6 H6C O4 0.86 2.41 3.07(3) 134.3 . _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 5.607 _refine_diff_density_min -1.883 _refine_diff_density_rms 0.207 #===============================END