# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_up079 _database_code_depnum_ccdc_archive 'CCDC 868624' #TrackingRef 'web_deposit_cif_file_0_EdwardJ.Valente_1329922544.up079.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H52 Ag4 I4 N8' _chemical_formula_sum 'C40 H52 Ag4 I4 N8' _chemical_formula_weight 1583.98 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.4126(3) _cell_length_b 19.1785(4) _cell_length_c 17.1627(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.027(2) _cell_angle_gamma 90.00 _cell_volume 4717.75(18) _cell_formula_units_Z 4 _cell_measurement_temperature 101(2) _cell_measurement_reflns_used 33513 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.230 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2992 _exptl_absorpt_coefficient_mu 4.291 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.2012 _exptl_absorpt_correction_T_max 0.6736 _exptl_absorpt_process_details 'CrysAlis (Oxford Diffraction)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 101(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 'Oxford Diffraction Gemini' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 16.0309 _diffrn_standards_number 2 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2% _diffrn_reflns_number 58341 _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_av_sigmaI/netI 0.0227 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.37 _diffrn_reflns_theta_max 30.57 _reflns_number_total 14474 _reflns_number_gt 12372 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis (Oxford Diffraction)' _computing_cell_refinement 'CrysAlis (Oxford Diffraction)' _computing_data_reduction 'CrysAlis (Oxford Diffraction)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics WinGX _computing_publication_material WinGX _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^)+(0.0250P)^2^+0.9200P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14474 _refine_ls_number_parameters 505 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0189 _refine_ls_wR_factor_ref 0.0463 _refine_ls_wR_factor_gt 0.0453 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.002 _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 C1 C -0.07732(14) 0.25574(10) 0.43601(12) 0.0130(4) Uani 1 1 d . . . H1 H -0.0544 0.2219 0.4024 0.016 Uiso 1 1 calc R . . C2 C -0.10418(14) 0.32177(10) 0.40796(12) 0.0140(4) Uani 1 1 d . . . C3 C -0.13979(15) 0.37084(10) 0.45647(13) 0.0166(4) Uani 1 1 d . . . H3 H -0.1578 0.4157 0.4368 0.020 Uiso 1 1 calc R . . C4 C -0.14877(15) 0.35363(11) 0.53396(13) 0.0177(4) Uani 1 1 d . . . H4 H -0.1741 0.3867 0.5671 0.021 Uiso 1 1 calc R . . C5 C -0.12119(14) 0.28867(11) 0.56340(12) 0.0157(4) Uani 1 1 d . . . H5 H -0.1271 0.2772 0.6165 0.019 Uiso 1 1 calc R . . C6 C -0.08486(14) 0.24054(10) 0.51434(12) 0.0139(4) Uani 1 1 d . . . C7 C -0.02322(14) 0.32339(10) 0.28760(12) 0.0136(4) Uani 1 1 d . . . C8 C -0.13618(15) 0.37924(11) 0.20948(13) 0.0189(4) Uani 1 1 d . . . H8 H -0.1679 0.4005 0.1643 0.023 Uiso 1 1 calc R . . C9 C -0.16729(15) 0.37322(11) 0.28069(13) 0.0188(4) Uani 1 1 d . . . H9 H -0.2251 0.3896 0.2956 0.023 Uiso 1 1 calc R . . C10 C 0.02373(15) 0.13982(10) 0.53329(12) 0.0149(4) Uani 1 1 d . . . C11 C -0.11237(16) 0.13303(11) 0.58882(14) 0.0212(5) Uani 1 1 d . . . H11 H -0.1714 0.1454 0.6046 0.025 Uiso 1 1 calc R . . C12 C -0.06550(17) 0.07312(11) 0.60485(14) 0.0223(5) Uani 1 1 d . . . H12 H -0.0853 0.0347 0.6339 0.027 Uiso 1 1 calc R . . C13 C 0.01106(15) 0.34878(10) 0.15145(12) 0.0153(4) Uani 1 1 d . . . H13A H -0.0274 0.3399 0.1012 0.018 Uiso 1 1 calc R . . H13B H 0.0573 0.3107 0.1599 0.018 Uiso 1 1 calc R . . C14 C 0.0616(2) 0.41734(13) 0.14649(15) 0.0299(6) Uani 1 1 d . . . H14A H 0.0913 0.4303 0.1991 0.036 Uiso 1 1 calc R . . H14B H 0.0162 0.4542 0.1288 0.036 Uiso 1 1 calc R . . C15 C 0.13634(18) 0.41268(15) 0.08945(17) 0.0339(6) Uani 1 1 d . . . H15A H 0.1774 0.4540 0.0968 0.041 Uiso 1 1 calc R . . H15B H 0.1752 0.3708 0.1024 0.041 Uiso 1 1 calc R . . C16 C 0.0970(2) 0.40878(14) 0.00542(16) 0.0322(6) Uani 1 1 d . . . H16A H 0.0544 0.3689 -0.0020 0.039 Uiso 1 1 calc R . . H16B H 0.1479 0.4030 -0.0277 0.039 Uiso 1 1 calc R . . H16C H 0.0629 0.4518 -0.0092 0.039 Uiso 1 1 calc R . . C17 C 0.08771(15) 0.02322(10) 0.57541(13) 0.0172(4) Uani 1 1 d . . . H17A H 0.1277 0.0297 0.5325 0.021 Uiso 1 1 calc R . . H17B H 0.0562 -0.0225 0.5676 0.021 Uiso 1 1 calc R . . C18 C 0.14835(15) 0.02253(11) 0.65269(13) 0.0187(4) Uani 1 1 d . . . H18A H 0.1100 0.0092 0.6949 0.022 Uiso 1 1 calc R . . H18B H 0.1729 0.0700 0.6642 0.022 Uiso 1 1 calc R . . C19 C 0.23027(16) -0.02852(11) 0.65206(15) 0.0208(4) Uani 1 1 d . . . H19A H 0.2699 -0.0135 0.6114 0.025 Uiso 1 1 calc R . . H19B H 0.2687 -0.0260 0.7033 0.025 Uiso 1 1 calc R . . C20 C 0.20120(17) -0.10397(11) 0.63650(15) 0.0231(5) Uani 1 1 d . . . H20A H 0.1562 -0.1177 0.6727 0.028 Uiso 1 1 calc R . . H20B H 0.2562 -0.1342 0.6444 0.028 Uiso 1 1 calc R . . H20C H 0.1725 -0.1086 0.5824 0.028 Uiso 1 1 calc R . . C21 C 0.50730(14) 0.17612(10) 0.32220(13) 0.0155(4) Uani 1 1 d . . . H21 H 0.4716 0.1514 0.3567 0.019 Uiso 1 1 calc R . . C22 C 0.55549(15) 0.23622(11) 0.34715(13) 0.0172(4) Uani 1 1 d . . . C23 C 0.60948(17) 0.27144(12) 0.29728(15) 0.0241(5) Uani 1 1 d . . . H23 H 0.6424 0.3124 0.3148 0.029 Uiso 1 1 calc R . . C24 C 0.61520(17) 0.24680(13) 0.22216(15) 0.0268(5) Uani 1 1 d . . . H24 H 0.6526 0.2706 0.1884 0.032 Uiso 1 1 calc R . . C25 C 0.56660(16) 0.18753(12) 0.19599(14) 0.0215(5) Uani 1 1 d . . . H25 H 0.5703 0.1708 0.1443 0.026 Uiso 1 1 calc R . . C26 C 0.51214(15) 0.15265(11) 0.24606(13) 0.0162(4) Uani 1 1 d . . . C27 C 0.37388(15) 0.07442(10) 0.23406(12) 0.0151(4) Uani 1 1 d . . . C28 C 0.49620(16) 0.04348(12) 0.16729(14) 0.0216(5) Uani 1 1 d . . . H28 H 0.5555 0.0443 0.1478 0.026 Uiso 1 1 calc R . . C29 C 0.42941(17) -0.00425(12) 0.15139(14) 0.0220(5) Uani 1 1 d . . . H29 H 0.4321 -0.0439 0.1185 0.026 Uiso 1 1 calc R . . C30 C 0.47417(15) 0.27083(10) 0.46145(13) 0.0163(4) Uani 1 1 d . . . C31 C 0.60341(17) 0.29941(12) 0.54267(15) 0.0238(5) Uani 1 1 d . . . H31 H 0.6413 0.3146 0.5881 0.029 Uiso 1 1 calc R . . C32 C 0.63254(17) 0.27884(12) 0.47402(15) 0.0238(5) Uani 1 1 d . . . H32 H 0.6952 0.2768 0.4616 0.029 Uiso 1 1 calc R . . C33 C 0.26708(16) -0.02368(11) 0.18990(13) 0.0205(4) Uani 1 1 d . . . H33A H 0.2421 -0.0192 0.2412 0.025 Uiso 1 1 calc R . . H33B H 0.2797 -0.0737 0.1814 0.025 Uiso 1 1 calc R . . C34 C 0.19412(17) 0.00143(12) 0.12614(14) 0.0218(5) Uani 1 1 d . . . H34A H 0.2228 0.0056 0.0764 0.026 Uiso 1 1 calc R . . H34B H 0.1724 0.0483 0.1401 0.026 Uiso 1 1 calc R . . C35 C 0.11017(17) -0.04779(12) 0.11388(14) 0.0231(5) Uani 1 1 d . . . H35A H 0.0670 -0.0299 0.0697 0.028 Uiso 1 1 calc R . . H35B H 0.1324 -0.0941 0.0984 0.028 Uiso 1 1 calc R . . C36 C 0.05635(17) -0.05708(12) 0.18395(16) 0.0265(5) Uani 1 1 d . . . H36A H 0.0962 -0.0797 0.2263 0.032 Uiso 1 1 calc R . . H36B H 0.0014 -0.0862 0.1694 0.032 Uiso 1 1 calc R . . H36C H 0.0365 -0.0114 0.2017 0.032 Uiso 1 1 calc R . . C37 C 0.44730(17) 0.31357(11) 0.59440(13) 0.0198(4) Uani 1 1 d . . . H37A H 0.4825 0.3076 0.6467 0.024 Uiso 1 1 calc R . . H37B H 0.3925 0.2821 0.5913 0.024 Uiso 1 1 calc R . . C38 C 0.41414(17) 0.38842(11) 0.58523(14) 0.0211(4) Uani 1 1 d . . . H38A H 0.3811 0.3948 0.5322 0.025 Uiso 1 1 calc R . . H38B H 0.4689 0.4199 0.5903 0.025 Uiso 1 1 calc R . . C39 C 0.34898(17) 0.40850(12) 0.64616(14) 0.0232(5) Uani 1 1 d . . . H39A H 0.3015 0.3716 0.6490 0.028 Uiso 1 1 calc R . . H39B H 0.3853 0.4122 0.6983 0.028 Uiso 1 1 calc R . . C40 C 0.3005(2) 0.47770(13) 0.62580(16) 0.0327(6) Uani 1 1 d . . . H40A H 0.3474 0.5143 0.6228 0.039 Uiso 1 1 calc R . . H40B H 0.2602 0.4897 0.6664 0.039 Uiso 1 1 calc R . . H40C H 0.2626 0.4736 0.5751 0.039 Uiso 1 1 calc R . . N1 N -0.04909(12) 0.34847(9) 0.21532(10) 0.0139(3) Uani 1 1 d . . . N2 N -0.09825(12) 0.33843(8) 0.32766(10) 0.0140(3) Uani 1 1 d . . . N3 N -0.05728(12) 0.17320(9) 0.54462(10) 0.0151(3) Uani 1 1 d . . . N4 N 0.01701(13) 0.07838(9) 0.57088(11) 0.0161(3) Uani 1 1 d . . . N5 N 0.35519(13) 0.01524(9) 0.19229(11) 0.0172(4) Uani 1 1 d . . . N6 N 0.46216(13) 0.09190(9) 0.21802(10) 0.0158(3) Uani 1 1 d . . . N7 N 0.55306(13) 0.26133(9) 0.42505(11) 0.0170(4) Uani 1 1 d . . . N8 N 0.50742(13) 0.29393(9) 0.53345(11) 0.0175(4) Uani 1 1 d . . . Ag1 Ag 0.106872(11) 0.272625(8) 0.328563(10) 0.01783(4) Uani 1 1 d . . . Ag2 Ag 0.137426(12) 0.175435(8) 0.470080(10) 0.01988(4) Uani 1 1 d . . . Ag3 Ag 0.278159(12) 0.127325(8) 0.302950(10) 0.01915(4) Uani 1 1 d . . . Ag4 Ag 0.328799(12) 0.251214(9) 0.418104(10) 0.01983(4) Uani 1 1 d . . . I1 I 0.080845(9) 0.121042(6) 0.304253(8) 0.01493(3) Uani 1 1 d . . . I2 I 0.175895(10) 0.323420(7) 0.484710(8) 0.01613(3) Uani 1 1 d . . . I3 I 0.274821(9) 0.276843(7) 0.255177(8) 0.01576(3) Uani 1 1 d . . . I4 I 0.311510(9) 0.106039(7) 0.475337(8) 0.01612(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0124(9) 0.0128(8) 0.0141(9) -0.0012(7) 0.0031(7) -0.0010(7) C2 0.0137(9) 0.0158(9) 0.0127(9) 0.0018(7) 0.0024(7) -0.0006(7) C3 0.0180(10) 0.0133(9) 0.0185(10) -0.0004(8) 0.0018(8) 0.0014(8) C4 0.0184(10) 0.0177(9) 0.0174(10) -0.0043(8) 0.0031(8) 0.0027(8) C5 0.0151(10) 0.0193(9) 0.0130(9) -0.0007(8) 0.0025(8) -0.0018(8) C6 0.0120(9) 0.0146(8) 0.0150(9) 0.0017(7) 0.0014(8) 0.0006(7) C7 0.0153(9) 0.0118(8) 0.0140(9) 0.0008(7) 0.0025(8) 0.0008(7) C8 0.0164(10) 0.0230(10) 0.0169(10) 0.0052(8) -0.0006(8) 0.0060(8) C9 0.0161(10) 0.0215(10) 0.0187(10) 0.0033(8) 0.0019(8) 0.0058(8) C10 0.0176(10) 0.0138(9) 0.0131(9) 0.0029(7) 0.0012(8) -0.0011(7) C11 0.0231(11) 0.0206(10) 0.0218(11) 0.0044(9) 0.0109(9) -0.0018(8) C12 0.0276(12) 0.0204(10) 0.0201(11) 0.0069(9) 0.0086(10) -0.0023(9) C13 0.0183(10) 0.0147(9) 0.0135(9) 0.0006(7) 0.0036(8) -0.0015(7) C14 0.0432(15) 0.0247(11) 0.0228(12) -0.0040(10) 0.0079(11) -0.0173(11) C15 0.0245(13) 0.0415(15) 0.0346(15) 0.0169(12) -0.0019(11) -0.0106(11) C16 0.0393(15) 0.0303(12) 0.0289(14) 0.0032(11) 0.0127(12) -0.0056(11) C17 0.0223(11) 0.0138(9) 0.0154(10) 0.0015(8) 0.0013(8) 0.0014(8) C18 0.0205(11) 0.0171(9) 0.0183(10) -0.0013(8) 0.0002(9) -0.0001(8) C19 0.0184(10) 0.0178(9) 0.0257(12) -0.0003(9) 0.0003(9) 0.0012(8) C20 0.0251(12) 0.0175(10) 0.0271(12) 0.0023(9) 0.0041(10) 0.0003(9) C21 0.0139(9) 0.0161(9) 0.0170(10) -0.0002(8) 0.0038(8) 0.0002(7) C22 0.0164(10) 0.0166(9) 0.0188(10) -0.0025(8) 0.0024(8) 0.0002(8) C23 0.0224(11) 0.0255(11) 0.0251(12) -0.0024(9) 0.0065(10) -0.0082(9) C24 0.0248(12) 0.0325(12) 0.0244(12) 0.0021(10) 0.0092(10) -0.0081(10) C25 0.0202(11) 0.0276(11) 0.0174(10) -0.0017(9) 0.0063(9) -0.0015(9) C26 0.0142(9) 0.0179(9) 0.0165(10) -0.0009(8) 0.0020(8) 0.0027(8) C27 0.0202(10) 0.0134(8) 0.0116(9) 0.0014(7) 0.0007(8) 0.0005(8) C28 0.0234(11) 0.0231(10) 0.0189(11) -0.0053(9) 0.0056(9) 0.0060(9) C29 0.0286(12) 0.0197(10) 0.0180(11) -0.0053(8) 0.0042(9) 0.0045(9) C30 0.0213(11) 0.0120(8) 0.0157(10) -0.0009(7) 0.0024(8) -0.0005(7) C31 0.0231(12) 0.0223(11) 0.0248(12) -0.0063(9) -0.0026(10) -0.0034(9) C32 0.0185(11) 0.0253(11) 0.0273(12) -0.0051(10) 0.0004(9) -0.0050(9) C33 0.0277(12) 0.0153(9) 0.0182(10) 0.0006(8) 0.0014(9) -0.0046(8) C34 0.0281(12) 0.0196(10) 0.0174(11) -0.0002(8) 0.0003(9) -0.0021(9) C35 0.0281(12) 0.0210(10) 0.0198(11) -0.0052(9) -0.0007(9) 0.0002(9) C36 0.0262(12) 0.0218(11) 0.0320(13) -0.0028(10) 0.0055(11) -0.0009(9) C37 0.0276(12) 0.0166(9) 0.0148(10) -0.0034(8) 0.0003(9) 0.0029(8) C38 0.0284(12) 0.0157(9) 0.0191(11) -0.0026(8) 0.0016(9) 0.0007(8) C39 0.0292(12) 0.0239(11) 0.0153(10) -0.0035(9) -0.0025(9) 0.0085(9) C40 0.0395(15) 0.0285(12) 0.0290(14) -0.0058(11) -0.0015(12) 0.0141(11) N1 0.0141(8) 0.0152(7) 0.0125(8) 0.0017(6) 0.0021(7) 0.0025(6) N2 0.0153(8) 0.0138(7) 0.0130(8) 0.0024(6) 0.0026(7) 0.0032(6) N3 0.0168(9) 0.0155(8) 0.0137(8) 0.0036(6) 0.0046(7) 0.0004(6) N4 0.0205(9) 0.0134(8) 0.0144(8) 0.0021(6) 0.0022(7) 0.0001(7) N5 0.0236(9) 0.0129(8) 0.0152(8) 0.0005(7) 0.0018(7) 0.0000(7) N6 0.0174(9) 0.0173(8) 0.0130(8) -0.0033(7) 0.0027(7) 0.0011(7) N7 0.0173(9) 0.0163(8) 0.0173(9) -0.0033(7) 0.0020(7) -0.0031(7) N8 0.0220(9) 0.0138(8) 0.0164(9) -0.0024(7) 0.0004(7) -0.0013(7) Ag1 0.01610(8) 0.01989(7) 0.01797(8) 0.00427(6) 0.00395(6) 0.00495(6) Ag2 0.01796(8) 0.02038(8) 0.02223(8) 0.00662(6) 0.00643(7) 0.00257(6) Ag3 0.01835(8) 0.01889(7) 0.02108(8) -0.00328(6) 0.00610(7) -0.00027(6) Ag4 0.01910(8) 0.02144(8) 0.01855(8) -0.00343(6) 0.00004(6) 0.00108(6) I1 0.01453(6) 0.01403(6) 0.01608(6) -0.00066(5) 0.00093(5) -0.00137(5) I2 0.01645(6) 0.01660(6) 0.01553(6) -0.00176(5) 0.00253(5) -0.00114(5) I3 0.01746(7) 0.01591(6) 0.01452(6) 0.00168(5) 0.00464(5) 0.00175(5) I4 0.01545(6) 0.01865(6) 0.01418(6) 0.00345(5) 0.00129(5) 0.00120(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 C1 C6 1.391(3) . ? C1 C2 1.395(3) . ? C2 C3 1.390(3) . ? C2 N2 1.426(3) . ? C3 C4 1.389(3) . ? C4 C5 1.387(3) . ? C5 C6 1.388(3) . ? C6 N3 1.433(3) . ? C7 N1 1.346(3) . ? C7 N2 1.372(2) . ? C7 Ag1 2.164(2) . ? C8 C9 1.350(3) . ? C8 N1 1.381(3) . ? C9 N2 1.384(3) . ? C10 N4 1.352(2) . ? C10 N3 1.363(3) . ? C10 Ag2 2.1684(19) . ? C11 C12 1.347(3) . ? C11 N3 1.388(2) . ? C12 N4 1.382(3) . ? C13 N1 1.467(2) . ? C13 C14 1.510(3) . ? C14 C15 1.532(3) . ? C15 C16 1.495(4) . ? C17 N4 1.465(3) . ? C17 C18 1.510(3) . ? C18 C19 1.535(3) . ? C19 C20 1.522(3) . ? C21 C22 1.390(3) . ? C21 C26 1.391(3) . ? C22 C23 1.391(3) . ? C22 N7 1.425(3) . ? C23 C24 1.384(3) . ? C24 C25 1.385(3) . ? C25 C26 1.394(3) . ? C26 N6 1.427(3) . ? C27 N5 1.354(3) . ? C27 N6 1.371(3) . ? C27 Ag3 2.162(2) . ? C28 C29 1.336(3) . ? C28 N6 1.397(3) . ? C29 N5 1.391(3) . ? C30 N8 1.352(3) . ? C30 N7 1.366(3) . ? C30 Ag4 2.181(2) . ? C31 C32 1.350(3) . ? C31 N8 1.380(3) . ? C32 N7 1.389(3) . ? C33 N5 1.470(3) . ? C33 C34 1.515(3) . ? C34 C35 1.532(3) . ? C35 C36 1.508(3) . ? C37 N8 1.476(3) . ? C37 C38 1.516(3) . ? C38 C39 1.526(3) . ? C39 C40 1.523(3) . ? Ag1 I3 2.8447(2) . ? Ag1 I2 2.9259(2) . ? Ag1 I1 2.9552(2) . ? Ag1 Ag2 3.0566(2) . ? Ag2 I4 2.8332(2) . ? Ag2 I2 2.8976(2) . ? Ag2 I1 3.0604(2) . ? Ag2 Ag4 3.3215(2) . ? Ag3 I1 2.8488(2) . ? Ag3 I4 2.9753(2) . ? Ag3 I3 2.9814(2) . ? Ag3 Ag4 3.1275(2) . ? Ag4 I3 2.8652(2) . ? Ag4 I2 2.9343(2) . ? Ag4 I4 2.9716(2) . ? 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 C6 C1 C2 118.47(18) . . ? C3 C2 C1 120.96(19) . . ? C3 C2 N2 119.38(18) . . ? C1 C2 N2 119.63(17) . . ? C4 C3 C2 119.33(19) . . ? C5 C4 C3 120.68(19) . . ? C4 C5 C6 119.22(19) . . ? C5 C6 C1 121.30(18) . . ? C5 C6 N3 119.16(18) . . ? C1 C6 N3 119.51(17) . . ? N1 C7 N2 103.31(17) . . ? N1 C7 Ag1 127.37(14) . . ? N2 C7 Ag1 129.32(15) . . ? C9 C8 N1 106.46(19) . . ? C8 C9 N2 106.35(18) . . ? N4 C10 N3 103.65(16) . . ? N4 C10 Ag2 127.53(15) . . ? N3 C10 Ag2 128.82(14) . . ? C12 C11 N3 106.37(19) . . ? C11 C12 N4 106.68(18) . . ? N1 C13 C14 111.86(17) . . ? C13 C14 C15 111.2(2) . . ? C16 C15 C14 113.5(2) . . ? N4 C17 C18 112.84(17) . . ? C17 C18 C19 111.97(18) . . ? C20 C19 C18 114.20(19) . . ? C22 C21 C26 119.01(19) . . ? C21 C22 C23 120.5(2) . . ? C21 C22 N7 120.56(18) . . ? C23 C22 N7 118.93(19) . . ? C24 C23 C22 120.0(2) . . ? C23 C24 C25 120.3(2) . . ? C24 C25 C26 119.5(2) . . ? C21 C26 C25 120.7(2) . . ? C21 C26 N6 120.52(18) . . ? C25 C26 N6 118.75(19) . . ? N5 C27 N6 103.64(17) . . ? N5 C27 Ag3 125.45(15) . . ? N6 C27 Ag3 130.83(14) . . ? C29 C28 N6 106.87(19) . . ? C28 C29 N5 106.77(19) . . ? N8 C30 N7 103.26(19) . . ? N8 C30 Ag4 127.14(15) . . ? N7 C30 Ag4 129.57(16) . . ? C32 C31 N8 106.1(2) . . ? C31 C32 N7 106.6(2) . . ? N5 C33 C34 113.02(18) . . ? C33 C34 C35 112.45(19) . . ? C36 C35 C34 115.4(2) . . ? N8 C37 C38 111.74(18) . . ? C37 C38 C39 112.20(18) . . ? C40 C39 C38 111.3(2) . . ? C7 N1 C8 112.41(17) . . ? C7 N1 C13 124.18(17) . . ? C8 N1 C13 123.21(18) . . ? C7 N2 C9 111.46(17) . . ? C7 N2 C2 124.59(17) . . ? C9 N2 C2 123.94(17) . . ? C10 N3 C11 111.41(17) . . ? C10 N3 C6 125.50(16) . . ? C11 N3 C6 123.08(17) . . ? C10 N4 C12 111.89(17) . . ? C10 N4 C17 124.78(17) . . ? C12 N4 C17 123.32(17) . . ? C27 N5 C29 111.82(18) . . ? C27 N5 C33 124.31(18) . . ? C29 N5 C33 123.87(18) . . ? C27 N6 C28 110.90(18) . . ? C27 N6 C26 125.33(16) . . ? C28 N6 C26 123.73(18) . . ? C30 N7 C32 111.37(19) . . ? C30 N7 C22 125.30(19) . . ? C32 N7 C22 123.33(18) . . ? C30 N8 C31 112.62(18) . . ? C30 N8 C37 123.59(19) . . ? C31 N8 C37 123.75(19) . . ? C7 Ag1 I3 126.30(5) . . ? C7 Ag1 I2 110.34(5) . . ? I3 Ag1 I2 99.950(7) . . ? C7 Ag1 I1 107.70(5) . . ? I3 Ag1 I1 93.828(6) . . ? I2 Ag1 I1 118.866(7) . . ? C7 Ag1 Ag2 125.47(5) . . ? I3 Ag1 Ag2 108.112(7) . . ? I2 Ag1 Ag2 57.891(5) . . ? I1 Ag1 Ag2 61.174(5) . . ? C10 Ag2 I4 123.32(5) . . ? C10 Ag2 I2 114.39(5) . . ? I4 Ag2 I2 107.254(7) . . ? C10 Ag2 Ag1 122.43(6) . . ? I4 Ag2 Ag1 111.407(6) . . ? I2 Ag2 Ag1 58.792(5) . . ? C10 Ag2 I1 102.49(6) . . ? I4 Ag2 I1 91.037(6) . . ? I2 Ag2 I1 116.380(6) . . ? Ag1 Ag2 I1 57.779(5) . . ? C10 Ag2 Ag4 164.72(6) . . ? I4 Ag2 Ag4 57.079(5) . . ? I2 Ag2 Ag4 55.804(5) . . ? Ag1 Ag2 Ag4 64.797(5) . . ? I1 Ag2 Ag4 92.699(6) . . ? C27 Ag3 I1 132.79(6) . . ? C27 Ag3 I4 115.71(6) . . ? I1 Ag3 I4 92.497(6) . . ? C27 Ag3 I3 107.09(5) . . ? I1 Ag3 I3 93.184(6) . . ? I4 Ag3 I3 113.684(6) . . ? C27 Ag3 Ag4 125.61(6) . . ? I1 Ag3 Ag4 101.192(6) . . ? I4 Ag3 Ag4 58.213(5) . . ? I3 Ag3 Ag4 55.879(5) . . ? C30 Ag4 I3 117.12(6) . . ? C30 Ag4 I2 121.30(5) . . ? I3 Ag4 I2 99.275(7) . . ? C30 Ag4 I4 99.20(5) . . ? I3 Ag4 I4 117.371(7) . . ? I2 Ag4 I4 102.764(6) . . ? C30 Ag4 Ag3 119.91(5) . . ? I3 Ag4 Ag3 59.480(5) . . ? I2 Ag4 Ag3 118.018(7) . . ? I4 Ag4 Ag3 58.329(5) . . ? C30 Ag4 Ag2 141.16(6) . . ? I3 Ag4 Ag2 100.903(7) . . ? I2 Ag4 Ag2 54.764(5) . . ? I4 Ag4 Ag2 53.161(5) . . ? Ag3 Ag4 Ag2 72.063(6) . . ? Ag3 I1 Ag1 81.227(5) . . ? Ag3 I1 Ag2 79.871(6) . . ? Ag1 I1 Ag2 61.047(5) . . ? Ag2 I2 Ag1 63.318(5) . . ? Ag2 I2 Ag4 69.432(5) . . ? Ag1 I2 Ag4 71.522(6) . . ? Ag1 I3 Ag4 73.709(6) . . ? Ag1 I3 Ag3 80.839(5) . . ? Ag4 I3 Ag3 64.641(5) . . ? Ag2 I4 Ag4 69.760(5) . . ? Ag2 I4 Ag3 81.594(6) . . ? Ag4 I4 Ag3 63.458(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -1.5(3) . . . . ? C6 C1 C2 N2 -179.23(19) . . . . ? C1 C2 C3 C4 -0.1(3) . . . . ? N2 C2 C3 C4 177.6(2) . . . . ? C2 C3 C4 C5 1.1(3) . . . . ? C3 C4 C5 C6 -0.4(3) . . . . ? C4 C5 C6 C1 -1.3(3) . . . . ? C4 C5 C6 N3 -179.37(19) . . . . ? C2 C1 C6 C5 2.2(3) . . . . ? C2 C1 C6 N3 -179.69(18) . . . . ? N1 C8 C9 N2 -0.4(2) . . . . ? N3 C11 C12 N4 0.6(3) . . . . ? N1 C13 C14 C15 170.2(2) . . . . ? C13 C14 C15 C16 71.6(3) . . . . ? N4 C17 C18 C19 -171.95(16) . . . . ? C17 C18 C19 C20 -60.1(3) . . . . ? C26 C21 C22 C23 -1.5(3) . . . . ? C26 C21 C22 N7 -179.23(19) . . . . ? C21 C22 C23 C24 0.2(4) . . . . ? N7 C22 C23 C24 178.0(2) . . . . ? C22 C23 C24 C25 0.7(4) . . . . ? C23 C24 C25 C26 -0.3(4) . . . . ? C22 C21 C26 C25 1.9(3) . . . . ? C22 C21 C26 N6 -178.82(19) . . . . ? C24 C25 C26 C21 -1.0(3) . . . . ? C24 C25 C26 N6 179.7(2) . . . . ? N6 C28 C29 N5 0.1(3) . . . . ? N8 C31 C32 N7 -0.1(3) . . . . ? N5 C33 C34 C35 169.08(18) . . . . ? C33 C34 C35 C36 61.3(3) . . . . ? N8 C37 C38 C39 177.9(2) . . . . ? C37 C38 C39 C40 -167.9(2) . . . . ? N2 C7 N1 C8 0.9(2) . . . . ? Ag1 C7 N1 C8 -178.60(15) . . . . ? N2 C7 N1 C13 175.96(17) . . . . ? Ag1 C7 N1 C13 -3.6(3) . . . . ? C9 C8 N1 C7 -0.3(3) . . . . ? C9 C8 N1 C13 -175.43(19) . . . . ? C14 C13 N1 C7 -94.9(2) . . . . ? C14 C13 N1 C8 79.6(3) . . . . ? N1 C7 N2 C9 -1.2(2) . . . . ? Ag1 C7 N2 C9 178.33(15) . . . . ? N1 C7 N2 C2 179.98(18) . . . . ? Ag1 C7 N2 C2 -0.5(3) . . . . ? C8 C9 N2 C7 1.0(3) . . . . ? C8 C9 N2 C2 179.87(19) . . . . ? C3 C2 N2 C7 136.9(2) . . . . ? C1 C2 N2 C7 -45.3(3) . . . . ? C3 C2 N2 C9 -41.7(3) . . . . ? C1 C2 N2 C9 136.0(2) . . . . ? N4 C10 N3 C11 0.4(2) . . . . ? Ag2 C10 N3 C11 -179.74(16) . . . . ? N4 C10 N3 C6 -178.53(19) . . . . ? Ag2 C10 N3 C6 1.4(3) . . . . ? C12 C11 N3 C10 -0.6(3) . . . . ? C12 C11 N3 C6 178.3(2) . . . . ? C5 C6 N3 C10 -134.6(2) . . . . ? C1 C6 N3 C10 47.3(3) . . . . ? C5 C6 N3 C11 46.6(3) . . . . ? C1 C6 N3 C11 -131.5(2) . . . . ? N3 C10 N4 C12 0.0(2) . . . . ? Ag2 C10 N4 C12 -179.91(16) . . . . ? N3 C10 N4 C17 179.71(19) . . . . ? Ag2 C10 N4 C17 -0.2(3) . . . . ? C11 C12 N4 C10 -0.3(3) . . . . ? C11 C12 N4 C17 179.9(2) . . . . ? C18 C17 N4 C10 100.8(2) . . . . ? C18 C17 N4 C12 -79.5(3) . . . . ? N6 C27 N5 C29 0.2(2) . . . . ? Ag3 C27 N5 C29 177.32(15) . . . . ? N6 C27 N5 C33 -179.45(19) . . . . ? Ag3 C27 N5 C33 -2.4(3) . . . . ? C28 C29 N5 C27 -0.2(3) . . . . ? C28 C29 N5 C33 179.5(2) . . . . ? C34 C33 N5 C27 88.5(3) . . . . ? C34 C33 N5 C29 -91.1(2) . . . . ? N5 C27 N6 C28 -0.2(2) . . . . ? Ag3 C27 N6 C28 -177.06(16) . . . . ? N5 C27 N6 C26 177.30(19) . . . . ? Ag3 C27 N6 C26 0.4(3) . . . . ? C29 C28 N6 C27 0.1(3) . . . . ? C29 C28 N6 C26 -177.4(2) . . . . ? C21 C26 N6 C27 39.5(3) . . . . ? C25 C26 N6 C27 -141.2(2) . . . . ? C21 C26 N6 C28 -143.3(2) . . . . ? C25 C26 N6 C28 36.0(3) . . . . ? N8 C30 N7 C32 -0.4(2) . . . . ? Ag4 C30 N7 C32 -178.64(16) . . . . ? N8 C30 N7 C22 179.12(18) . . . . ? Ag4 C30 N7 C22 0.9(3) . . . . ? C31 C32 N7 C30 0.3(3) . . . . ? C31 C32 N7 C22 -179.22(19) . . . . ? C21 C22 N7 C30 -49.6(3) . . . . ? C23 C22 N7 C30 132.6(2) . . . . ? C21 C22 N7 C32 129.9(2) . . . . ? C23 C22 N7 C32 -47.9(3) . . . . ? N7 C30 N8 C31 0.4(2) . . . . ? Ag4 C30 N8 C31 178.64(15) . . . . ? N7 C30 N8 C37 178.24(18) . . . . ? Ag4 C30 N8 C37 -3.5(3) . . . . ? C32 C31 N8 C30 -0.2(3) . . . . ? C32 C31 N8 C37 -178.05(19) . . . . ? C38 C37 N8 C30 -85.0(2) . . . . ? C38 C37 N8 C31 92.6(3) . . . . ? N1 C7 Ag1 I3 17.4(2) . . . . ? N2 C7 Ag1 I3 -162.04(15) . . . . ? N1 C7 Ag1 I2 137.44(16) . . . . ? N2 C7 Ag1 I2 -41.99(19) . . . . ? N1 C7 Ag1 I1 -91.36(17) . . . . ? N2 C7 Ag1 I1 89.21(18) . . . . ? N1 C7 Ag1 Ag2 -158.16(14) . . . . ? N2 C7 Ag1 Ag2 22.4(2) . . . . ? N4 C10 Ag2 I4 -10.4(2) . . . . ? N3 C10 Ag2 I4 169.70(16) . . . . ? N4 C10 Ag2 I2 -143.90(17) . . . . ? N3 C10 Ag2 I2 36.2(2) . . . . ? N4 C10 Ag2 Ag1 148.81(16) . . . . ? N3 C10 Ag2 Ag1 -31.1(2) . . . . ? N4 C10 Ag2 I1 89.22(19) . . . . ? N3 C10 Ag2 I1 -90.64(19) . . . . ? N4 C10 Ag2 Ag4 -96.9(2) . . . . ? N3 C10 Ag2 Ag4 83.2(3) . . . . ? C7 Ag1 Ag2 C10 7.54(9) . . . . ? I3 Ag1 Ag2 C10 -168.68(6) . . . . ? I2 Ag1 Ag2 C10 100.79(6) . . . . ? I1 Ag1 Ag2 C10 -84.41(6) . . . . ? C7 Ag1 Ag2 I4 169.00(7) . . . . ? I3 Ag1 Ag2 I4 -7.220(10) . . . . ? I2 Ag1 Ag2 I4 -97.758(8) . . . . ? I1 Ag1 Ag2 I4 77.050(7) . . . . ? C7 Ag1 Ag2 I2 -93.25(7) . . . . ? I3 Ag1 Ag2 I2 90.537(7) . . . . ? I1 Ag1 Ag2 I2 174.808(6) . . . . ? C7 Ag1 Ag2 I1 91.95(7) . . . . ? I3 Ag1 Ag2 I1 -84.271(7) . . . . ? I2 Ag1 Ag2 I1 -174.808(6) . . . . ? C7 Ag1 Ag2 Ag4 -157.07(7) . . . . ? I3 Ag1 Ag2 Ag4 26.714(6) . . . . ? I2 Ag1 Ag2 Ag4 -63.823(5) . . . . ? I1 Ag1 Ag2 Ag4 110.985(6) . . . . ? N5 C27 Ag3 I1 -18.0(2) . . . . ? N6 C27 Ag3 I1 158.26(16) . . . . ? N5 C27 Ag3 I4 102.76(18) . . . . ? N6 C27 Ag3 I4 -81.0(2) . . . . ? N5 C27 Ag3 I3 -129.33(17) . . . . ? N6 C27 Ag3 I3 46.9(2) . . . . ? N5 C27 Ag3 Ag4 170.78(15) . . . . ? N6 C27 Ag3 Ag4 -13.0(2) . . . . ? N8 C30 Ag4 I3 146.89(15) . . . . ? N7 C30 Ag4 I3 -35.3(2) . . . . ? N8 C30 Ag4 I2 25.3(2) . . . . ? N7 C30 Ag4 I2 -156.84(16) . . . . ? N8 C30 Ag4 I4 -85.80(17) . . . . ? N7 C30 Ag4 I4 92.03(18) . . . . ? N8 C30 Ag4 Ag3 -144.43(15) . . . . ? N7 C30 Ag4 Ag3 33.4(2) . . . . ? N8 C30 Ag4 Ag2 -45.9(2) . . . . ? N7 C30 Ag4 Ag2 131.91(16) . . . . ? C27 Ag3 Ag4 C30 -18.54(9) . . . . ? I1 Ag3 Ag4 C30 168.02(6) . . . . ? I4 Ag3 Ag4 C30 82.05(6) . . . . ? I3 Ag3 Ag4 C30 -105.75(6) . . . . ? C27 Ag3 Ag4 I3 87.21(7) . . . . ? I1 Ag3 Ag4 I3 -86.235(7) . . . . ? I4 Ag3 Ag4 I3 -172.200(7) . . . . ? C27 Ag3 Ag4 I2 171.37(7) . . . . ? I1 Ag3 Ag4 I2 -2.075(9) . . . . ? I4 Ag3 Ag4 I2 -88.040(8) . . . . ? I3 Ag3 Ag4 I2 84.160(8) . . . . ? C27 Ag3 Ag4 I4 -100.59(7) . . . . ? I1 Ag3 Ag4 I4 85.965(6) . . . . ? I3 Ag3 Ag4 I4 172.200(7) . . . . ? C27 Ag3 Ag4 Ag2 -157.86(7) . . . . ? I1 Ag3 Ag4 Ag2 28.701(6) . . . . ? I4 Ag3 Ag4 Ag2 -57.264(5) . . . . ? I3 Ag3 Ag4 Ag2 114.936(6) . . . . ? C10 Ag2 Ag4 C30 44.2(2) . . . . ? I4 Ag2 Ag4 C30 -52.26(8) . . . . ? I2 Ag2 Ag4 C30 97.87(8) . . . . ? Ag1 Ag2 Ag4 C30 166.00(8) . . . . ? I1 Ag2 Ag4 C30 -141.75(8) . . . . ? C10 Ag2 Ag4 I3 -147.4(2) . . . . ? I4 Ag2 Ag4 I3 116.149(7) . . . . ? I2 Ag2 Ag4 I3 -93.721(7) . . . . ? Ag1 Ag2 Ag4 I3 -25.596(6) . . . . ? I1 Ag2 Ag4 I3 26.661(6) . . . . ? C10 Ag2 Ag4 I2 -53.6(2) . . . . ? I4 Ag2 Ag4 I2 -150.130(8) . . . . ? Ag1 Ag2 Ag4 I2 68.126(6) . . . . ? I1 Ag2 Ag4 I2 120.382(7) . . . . ? C10 Ag2 Ag4 I4 96.5(2) . . . . ? I2 Ag2 Ag4 I4 150.130(8) . . . . ? Ag1 Ag2 Ag4 I4 -141.745(7) . . . . ? I1 Ag2 Ag4 I4 -89.488(6) . . . . ? C10 Ag2 Ag4 Ag3 159.9(2) . . . . ? I4 Ag2 Ag4 Ag3 63.446(6) . . . . ? I2 Ag2 Ag4 Ag3 -146.424(7) . . . . ? Ag1 Ag2 Ag4 Ag3 -78.298(6) . . . . ? I1 Ag2 Ag4 Ag3 -26.042(5) . . . . ? C27 Ag3 I1 Ag1 -141.01(7) . . . . ? I4 Ag3 I1 Ag1 89.790(6) . . . . ? I3 Ag3 I1 Ag1 -24.109(6) . . . . ? Ag4 Ag3 I1 Ag1 31.718(6) . . . . ? C27 Ag3 I1 Ag2 157.02(7) . . . . ? I4 Ag3 I1 Ag2 27.824(5) . . . . ? I3 Ag3 I1 Ag2 -86.074(6) . . . . ? Ag4 Ag3 I1 Ag2 -30.247(6) . . . . ? C7 Ag1 I1 Ag3 155.47(6) . . . . ? I3 Ag1 I1 Ag3 25.366(6) . . . . ? I2 Ag1 I1 Ag3 -78.203(8) . . . . ? Ag2 Ag1 I1 Ag3 -83.224(6) . . . . ? C7 Ag1 I1 Ag2 -121.31(6) . . . . ? I3 Ag1 I1 Ag2 108.591(7) . . . . ? I2 Ag1 I1 Ag2 5.021(6) . . . . ? C10 Ag2 I1 Ag3 -153.85(5) . . . . ? I4 Ag2 I1 Ag3 -29.327(6) . . . . ? I2 Ag2 I1 Ag3 80.557(7) . . . . ? Ag1 Ag2 I1 Ag3 85.513(6) . . . . ? Ag4 Ag2 I1 Ag3 27.763(6) . . . . ? C10 Ag2 I1 Ag1 120.64(5) . . . . ? I4 Ag2 I1 Ag1 -114.840(6) . . . . ? I2 Ag2 I1 Ag1 -4.956(6) . . . . ? Ag4 Ag2 I1 Ag1 -57.750(5) . . . . ? C10 Ag2 I2 Ag1 -114.44(6) . . . . ? I4 Ag2 I2 Ag1 104.992(7) . . . . ? I1 Ag2 I2 Ag1 4.902(6) . . . . ? Ag4 Ag2 I2 Ag1 79.031(6) . . . . ? C10 Ag2 I2 Ag4 166.53(6) . . . . ? I4 Ag2 I2 Ag4 25.961(7) . . . . ? Ag1 Ag2 I2 Ag4 -79.031(6) . . . . ? I1 Ag2 I2 Ag4 -74.129(7) . . . . ? C7 Ag1 I2 Ag2 119.87(5) . . . . ? I3 Ag1 I2 Ag2 -105.220(6) . . . . ? I1 Ag1 I2 Ag2 -5.194(6) . . . . ? C7 Ag1 I2 Ag4 -164.41(5) . . . . ? I3 Ag1 I2 Ag4 -29.498(6) . . . . ? I1 Ag1 I2 Ag4 70.529(7) . . . . ? Ag2 Ag1 I2 Ag4 75.722(6) . . . . ? C30 Ag4 I2 Ag2 -133.36(6) . . . . ? I3 Ag4 I2 Ag2 96.850(7) . . . . ? I4 Ag4 I2 Ag2 -24.123(6) . . . . ? Ag3 Ag4 I2 Ag2 36.585(8) . . . . ? C30 Ag4 I2 Ag1 158.99(6) . . . . ? I3 Ag4 I2 Ag1 29.202(6) . . . . ? I4 Ag4 I2 Ag1 -91.771(7) . . . . ? Ag3 Ag4 I2 Ag1 -31.063(7) . . . . ? Ag2 Ag4 I2 Ag1 -67.648(6) . . . . ? C7 Ag1 I3 Ag4 154.40(7) . . . . ? I2 Ag1 I3 Ag4 29.886(6) . . . . ? I1 Ag1 I3 Ag4 -90.310(6) . . . . ? Ag2 Ag1 I3 Ag4 -29.423(7) . . . . ? C7 Ag1 I3 Ag3 -139.48(7) . . . . ? I2 Ag1 I3 Ag3 96.005(6) . . . . ? I1 Ag1 I3 Ag3 -24.191(6) . . . . ? Ag2 Ag1 I3 Ag3 36.696(7) . . . . ? C30 Ag4 I3 Ag1 -162.19(6) . . . . ? I2 Ag4 I3 Ag1 -29.726(6) . . . . ? I4 Ag4 I3 Ag1 79.945(7) . . . . ? Ag3 Ag4 I3 Ag1 87.419(6) . . . . ? Ag2 Ag4 I3 Ag1 25.949(6) . . . . ? C30 Ag4 I3 Ag3 110.39(6) . . . . ? I2 Ag4 I3 Ag3 -117.145(7) . . . . ? I4 Ag4 I3 Ag3 -7.473(6) . . . . ? Ag2 Ag4 I3 Ag3 -61.469(6) . . . . ? C27 Ag3 I3 Ag1 161.93(6) . . . . ? I1 Ag3 I3 Ag1 25.138(6) . . . . ? I4 Ag3 I3 Ag1 -68.994(7) . . . . ? Ag4 Ag3 I3 Ag1 -76.231(6) . . . . ? C27 Ag3 I3 Ag4 -121.84(6) . . . . ? I1 Ag3 I3 Ag4 101.369(6) . . . . ? I4 Ag3 I3 Ag4 7.237(6) . . . . ? C10 Ag2 I4 Ag4 -161.74(7) . . . . ? I2 Ag2 I4 Ag4 -25.553(6) . . . . ? Ag1 Ag2 I4 Ag4 36.994(7) . . . . ? I1 Ag2 I4 Ag4 92.544(6) . . . . ? C10 Ag2 I4 Ag3 133.53(7) . . . . ? I2 Ag2 I4 Ag3 -90.279(7) . . . . ? Ag1 Ag2 I4 Ag3 -27.731(7) . . . . ? I1 Ag2 I4 Ag3 27.818(5) . . . . ? Ag4 Ag2 I4 Ag3 -64.726(5) . . . . ? C30 Ag4 I4 Ag2 149.84(5) . . . . ? I3 Ag4 I4 Ag2 -83.009(8) . . . . ? I2 Ag4 I4 Ag2 24.652(6) . . . . ? Ag3 Ag4 I4 Ag2 -90.574(7) . . . . ? C30 Ag4 I4 Ag3 -119.58(5) . . . . ? I3 Ag4 I4 Ag3 7.565(6) . . . . ? I2 Ag4 I4 Ag3 115.225(7) . . . . ? Ag2 Ag4 I4 Ag3 90.574(7) . . . . ? C27 Ag3 I4 Ag2 -170.98(6) . . . . ? I1 Ag3 I4 Ag2 -30.114(6) . . . . ? I3 Ag3 I4 Ag2 64.466(7) . . . . ? Ag4 Ag3 I4 Ag2 71.513(6) . . . . ? C27 Ag3 I4 Ag4 117.51(6) . . . . ? I1 Ag3 I4 Ag4 -101.627(6) . . . . ? I3 Ag3 I4 Ag4 -7.047(6) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.57 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.812 _refine_diff_density_min -1.126 _refine_diff_density_rms 0.101 data_mpd_1_202_0m _database_code_depnum_ccdc_archive 'CCDC 912930' #TrackingRef '15742_web_deposit_cif_file_0_HenryU.Valle_1354054595.MPD_1_202_0m - OLEXed-NUMBERED-CORRECTLY.cif' _audit_creation_date 2012-11-23 _audit_creation_method ; Olex2 1.2 (compiled Nov 5 2012 18:22:26, GUI svn.r4372) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C36 H46 Ag4 Br4 N12' _chemical_formula_sum 'C36 H46 Ag4 Br4 N12' _chemical_formula_weight 1397.97 _chemical_absolute_configuration unk _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_H-M_alt 'P 21 c n' _space_group_name_Hall 'P -2n 2a' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 'x+1/2, -y, -z' 3 'x, -y+1/2, z+1/2' 4 'x+1/2, y+1/2, -z+1/2' _cell_length_a 16.1580(4) _cell_length_b 16.9023(4) _cell_length_c 17.5083(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4781.6(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_temperature 100(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _exptl_absorpt_coefficient_mu 17.178 _exptl_absorpt_correction_T_max 0.4255 _exptl_absorpt_correction_T_min 0.1480 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.942 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 2696 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0697 _diffrn_reflns_av_unetI/netI 0.0619 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 40231 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 69.49 _diffrn_reflns_theta_min 3.63 _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source 'fine-focus sealed tube' _reflns_number_gt 6076 _reflns_number_total 7437 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _refine_diff_density_max 0.931 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.106 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.008(9) _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 509 _refine_ls_number_reflns 7437 _refine_ls_number_restraints 31 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0453 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 1.917 _refine_ls_shift/su_mean 0.048 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.2670P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1162 _refine_ls_wR_factor_ref 0.1258 _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. ; _olex2_refinement_description ; 1. Others Fixed Uiso: H17A(0.105) H17B(0.105) H18(0.201) H19(0.359) H20A(0.385) H20B(0.385) H20C(0.385) H21A(0.107) H21B(0.107) H22A(0.168) H22B(0.168) H23A(0.295) H23B(0.295) H24A(0.367) H24B(0.367) H24C(0.367) H17C(0.142) H17D(0.142) H18A(0.258) H18B(0.258) H19A(0.411) H19B(0.411) H20D(0.716) H20E(0.716) H20F(0.716) H21C(0.111) H21D(0.111) H22C(0.142) H22D(0.142) H23C(0.234) H23D(0.234) H24D(0.476) H24E(0.476) H24F(0.476) H3(0.137) H7(0.081) H9(0.141) H10(0.26) H11(0.17) H14(0.174) H3'(0.137) H7'(0.086) H9'(0.125) H10'(0.144) H11'(0.134) H14'(0.159) Fixed X: H17A(0.3766) H17B(0.299) H18(0.3831) H19(0.446) H20A(0.5498) H20B(0.4937) H20C(0.472) H21A(0.3011) H21B(0.3758) H22A(0.4154) H22B(0.3423) H23A(0.4031) H23B(0.4555) H24A(0.5474) H24B(0.5274) H24C(0.4908) H17C(-0.1098) H17D(-0.156) H18A(-0.221) H18B(-0.2667) H19A(-0.2785) H19B(-0.2301) H20D(- 0.3415) H20E(-0.3482) H20F(-0.3874) H21C(-0.1901) H21D(-0.1177) H22C(-0.2673) H22D(-0.1946) H23C(-0.2797) H23D(-0.2113) H24D(-0.3157) H24E(-0.3083) H24F(- 0.3715) H3(0.373) H7(0.0786) H9(-0.0052) H10(0.1033) H11(0.2038) H14(-0.2012) H3'(-0.1801) H7'(0.0856) H9'(0.1403) H10'(0.0287) H11'(-0.0611) H14'(0.3621) Fixed Y: H17A(0.7613) H17B(0.8173) H18(0.918) H19(0.8226) H20A(0.9195) H20B(0.9481) H20C(0.9759) H21A(1.1817) H21B(1.2376) H22A(1.1064) H22B(1.0856) H23A(1.1372) H23B(1.1969) H24A(1.1102) H24B(1.105) H24C(1.04) H17C(0.9078) H17D(0.8979) H18A(0.9811) H18B(0.9749) H19A(0.8409) H19B(0.8454) H20D(0.9401) H20E(0.8475) H20F(0.8825) H21C(1.044) H21D(1.06) H22C(0.9809) H22D(0.9953) H23C(1.1192) H23D(1.1308) H24D(1.045) H24E(1.1391) H24F(1.1015) H3(0.6769) H7(0.8298) H9(0.7453) H10(0.659) H11(0.6614) H14(0.8937) H3'(1.0323) H7'(1.1359) H9'(1.3594) H10'(1.3583) H11'(1.252) H14'(1.3109) Fixed Z: H17A(0.7047) H17B(0.6878) H18(0.7206) H19(0.8446) H20A(0.8041) H20B(0.8741) H20C(0.7891) H21A(0.8111) H21B(0.7846) H22A(0.7843) H22B(0.7264) H23A(0.6308) H23B(0.6817) H24A(0.7052) H24B(0.6158) H24C(0.673) H17C(0.5869) H17D(0.5064) H18A(0.6339) H18B(0.5531) H19A(0.5673) H19B(0.647) H20D(0.6724) H20E(0.6904) H20F(0.6136) H21C(1.0115) H21D(0.951) H22C(0.918) H22D(0.8574) H23C(0.9326) H23D(0.8677) H24D(0.8028) H24E(0.7948) H24F(0.8551) H3(0.8236) H7(0.8955) H9(1.0945) H10(1.0985) H11(1.0039) H14(1.0635) H3'(0.4259) H7'(0.5988) H9'(0.5349) H10'(0.4551) H11'(0.448) H14'(0.6611) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 C17 C 0.3395(8) 0.8014(7) 0.7274(6) 0.087(3) Uani 1 1 d D . . H17A H 0.3766 0.7613 0.7047 0.105 Uiso 1 1 calc R . . H17B H 0.2990 0.8173 0.6878 0.105 Uiso 1 1 calc R . . C18 C 0.3884(16) 0.8703(14) 0.7489(10) 0.168(11) Uani 1 1 d D . . H18 H 0.3831 0.9180 0.7206 0.201 Uiso 1 1 calc R . . C19 C 0.443(3) 0.867(2) 0.8112(19) 0.30(3) Uani 1 1 d D . . H19 H 0.4460 0.8226 0.8446 0.359 Uiso 1 1 calc R . . C20 C 0.493(2) 0.9323(19) 0.8203(18) 0.26(2) Uani 1 1 d D . . H20A H 0.5498 0.9195 0.8041 0.385 Uiso 1 1 calc R . . H20B H 0.4937 0.9481 0.8741 0.385 Uiso 1 1 calc R . . H20C H 0.4720 0.9759 0.7891 0.385 Uiso 1 1 calc R . . C21' C 0.3365(8) 1.1964(7) 0.7672(7) 0.089(4) Uani 1 1 d D . . H21A H 0.3011 1.1817 0.8111 0.107 Uiso 1 1 calc R . . H21B H 0.3758 1.2376 0.7846 0.107 Uiso 1 1 calc R . . C22' C 0.3824(13) 1.1271(11) 0.7411(10) 0.140(8) Uani 1 1 d D . . H22A H 0.4154 1.1064 0.7843 0.168 Uiso 1 1 calc R . . H22B H 0.3423 1.0856 0.7264 0.168 Uiso 1 1 calc R . . C23' C 0.4368(19) 1.141(2) 0.6779(17) 0.25(2) Uani 1 1 d D . . H23A H 0.4031 1.1372 0.6308 0.295 Uiso 1 1 calc R . . H23B H 0.4555 1.1969 0.6817 0.295 Uiso 1 1 calc R . . C24' C 0.5054(17) 1.0959(19) 0.667(2) 0.245(19) Uani 1 1 d D . . H24A H 0.5474 1.1102 0.7052 0.367 Uiso 1 1 calc R . . H24B H 0.5274 1.1050 0.6158 0.367 Uiso 1 1 calc R . . H24C H 0.4908 1.0400 0.6730 0.367 Uiso 1 1 calc R . . C17' C -0.1484(9) 0.9336(10) 0.5507(10) 0.118(5) Uani 1 1 d D . . H17C H -0.1098 0.9078 0.5869 0.142 Uiso 1 1 calc R . . H17D H -0.1560 0.8979 0.5064 0.142 Uiso 1 1 calc R . . C18' C -0.2293(15) 0.9467(15) 0.5887(19) 0.215(16) Uani 1 1 d D . . H18A H -0.2210 0.9811 0.6339 0.258 Uiso 1 1 calc R . . H18B H -0.2667 0.9749 0.5531 0.258 Uiso 1 1 calc R . . C19' C -0.2682(19) 0.8745(18) 0.613(3) 0.34(3) Uani 1 1 d D . . H19A H -0.2785 0.8409 0.5673 0.411 Uiso 1 1 calc R . . H19B H -0.2301 0.8454 0.6470 0.411 Uiso 1 1 calc R . . C20' C -0.3415(18) 0.887(3) 0.650(3) 0.48(5) Uani 1 1 d D . . H20D H -0.3415 0.9401 0.6724 0.716 Uiso 1 1 calc R . . H20E H -0.3482 0.8475 0.6904 0.716 Uiso 1 1 calc R . . H20F H -0.3874 0.8825 0.6136 0.716 Uiso 1 1 calc R . . C21 C -0.1621(8) 1.0225(7) 0.9657(7) 0.092(4) Uani 1 1 d D . . H21C H -0.1901 1.0440 1.0115 0.111 Uiso 1 1 calc R . . H21D H -0.1177 1.0600 0.9510 0.111 Uiso 1 1 calc R . . C22 C -0.2220(10) 1.0173(9) 0.9033(11) 0.118(5) Uani 1 1 d D . . H22C H -0.2673 0.9809 0.9180 0.142 Uiso 1 1 calc R . . H22D H -0.1946 0.9953 0.8574 0.142 Uiso 1 1 calc R . . C23 C -0.2567(16) 1.0959(12) 0.8852(18) 0.195(14) Uani 1 1 d D . . H23C H -0.2797 1.1192 0.9326 0.234 Uiso 1 1 calc R . . H23D H -0.2113 1.1308 0.8677 0.234 Uiso 1 1 calc R . . C24 C -0.317(2) 1.095(2) 0.831(2) 0.32(3) Uani 1 1 d D . . H24D H -0.3157 1.0450 0.8028 0.476 Uiso 1 1 calc R . . H24E H -0.3083 1.1391 0.7948 0.476 Uiso 1 1 calc R . . H24F H -0.3715 1.1015 0.8551 0.476 Uiso 1 1 calc R . . Ag2 Ag 0.15715(6) 0.89163(6) 0.77708(5) 0.0932(3) Uani 1 1 d . . . Ag1 Ag 0.02093(7) 0.97761(5) 0.87417(7) 0.1031(4) Uani 1 1 d . . . Ag3 Ag 0.00730(6) 1.01220(5) 0.66197(5) 0.0862(3) Uani 1 1 d . . . Ag4 Ag 0.13548(7) 1.12110(5) 0.74831(4) 0.0838(3) Uani 1 1 d . . . Br1 Br -0.01226(8) 0.87555(6) 0.74114(6) 0.0710(3) Uani 1 1 d . . . Br2 Br 0.17660(7) 1.02775(6) 0.87338(5) 0.0705(3) Uani 1 1 d . . . Br3 Br -0.02380(7) 1.11058(6) 0.78916(6) 0.0701(3) Uani 1 1 d . . . Br4 Br 0.17945(7) 0.98342(6) 0.65233(5) 0.0651(2) Uani 1 1 d . . . N1 N 0.2140(6) 0.7446(5) 0.8840(5) 0.069(2) Uani 1 1 d . . . N2 N 0.2732(8) 0.6867(7) 0.8892(6) 0.104(4) Uani 1 1 d . . . C3 C 0.3227(10) 0.7040(9) 0.8336(9) 0.114(6) Uani 1 1 d . . . H3 H 0.3730 0.6769 0.8236 0.137 Uiso 1 1 calc R . . N4 N 0.2945(6) 0.7652(5) 0.7917(4) 0.072(2) Uani 1 1 d . . . C10 C 0.2233(6) 0.7927(5) 0.8247(5) 0.065(2) Uani 1 1 d . . . C6 C 0.1517(7) 0.7462(6) 0.9408(6) 0.070(2) Uani 1 1 d . . . C16 C 0.0860(7) 0.7960(6) 0.9383(5) 0.068(2) Uani 1 1 d . . . H7 H 0.0786 0.8298 0.8955 0.081 Uiso 1 1 calc R . . C8 C 0.0295(7) 0.7980(6) 0.9980(6) 0.074(3) Uani 1 1 d . . . C9 C 0.0355(12) 0.7462(9) 1.0554(8) 0.117(6) Uani 1 1 d . . . H9 H -0.0052 0.7453 1.0945 0.141 Uiso 1 1 calc R . . C5 C 0.0989(15) 0.6957(14) 1.0576(12) 0.217(16) Uani 1 1 d . . . H10 H 0.1033 0.6590 1.0985 0.260 Uiso 1 1 calc R . . C11 C 0.1579(12) 0.6965(9) 1.0008(8) 0.141(9) Uani 1 1 d . . . H11 H 0.2038 0.6614 1.0039 0.170 Uiso 1 1 calc R . . N12 N -0.0398(6) 0.8509(6) 0.9975(5) 0.079(2) Uani 1 1 d . . . N13 N -0.1073(7) 0.8283(9) 1.0428(7) 0.117(5) Uani 1 1 d . . . C14 C -0.1511(11) 0.8874(11) 1.0358(9) 0.145(9) Uani 1 1 d . . . H14 H -0.2012 0.8937 1.0635 0.174 Uiso 1 1 calc R . . N15 N -0.1233(7) 0.9433(7) 0.9856(6) 0.096(3) Uani 1 1 d . . . C7 C -0.0482(6) 0.9200(6) 0.9609(5) 0.067(2) Uani 1 1 d . . . N1' N -0.0479(6) 1.1155(6) 0.5152(4) 0.074(2) Uani 1 1 d . . . N2' N -0.1029(8) 1.1136(8) 0.4544(6) 0.101(3) Uani 1 1 d . . . C3' C -0.1392(10) 1.0504(11) 0.4607(9) 0.114(5) Uani 1 1 d . . . H3' H -0.1801 1.0323 0.4259 0.137 Uiso 1 1 calc R . . N4' N -0.1136(7) 1.0078(7) 0.5252(6) 0.090(3) Uani 1 1 d . . . C27 C -0.0537(6) 1.0512(7) 0.5592(5) 0.068(2) Uani 1 1 d . . . C6' C 0.0037(7) 1.1818(6) 0.5231(6) 0.070(2) Uani 1 1 d . . . C7' C 0.0721(7) 1.1819(6) 0.5701(6) 0.072(3) Uani 1 1 d . . . H7' H 0.0856 1.1359 0.5988 0.086 Uiso 1 1 calc R . . C8' C 0.1209(8) 1.2484(6) 0.5756(6) 0.077(3) Uani 1 1 d . . . C9' C 0.1054(11) 1.3143(8) 0.5322(8) 0.104(5) Uani 1 1 d . . . H9' H 0.1403 1.3594 0.5349 0.125 Uiso 1 1 calc R . . C10' C 0.0393(12) 1.3130(9) 0.4858(9) 0.120(6) Uani 1 1 d . . . H10' H 0.0287 1.3583 0.4551 0.144 Uiso 1 1 calc R . . C11' C -0.0138(11) 1.2497(8) 0.4802(9) 0.111(5) Uani 1 1 d . . . H11' H -0.0611 1.2520 0.4480 0.134 Uiso 1 1 calc R . . N12' N 0.1923(7) 1.2484(5) 0.6227(5) 0.085(3) Uani 1 1 d . . . N13' N 0.2569(9) 1.2977(8) 0.6017(8) 0.135(6) Uani 1 1 d . . . C14' C 0.3108(11) 1.2838(11) 0.6569(10) 0.133(7) Uani 1 1 d . . . H14' H 0.3621 1.3109 0.6611 0.159 Uiso 1 1 calc R . . N15' N 0.2861(8) 1.2273(6) 0.7069(6) 0.092(3) Uani 1 1 d . . . C30 C 0.2086(7) 1.2058(6) 0.6868(5) 0.069(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C17 0.088(8) 0.092(8) 0.082(6) 0.019(5) 0.030(6) 0.032(7) C18 0.18(2) 0.21(2) 0.112(12) 0.052(14) -0.010(13) -0.09(2) C19 0.35(6) 0.31(5) 0.23(3) 0.10(3) -0.13(4) -0.21(4) C20 0.27(5) 0.30(5) 0.20(3) 0.07(3) -0.03(3) -0.09(4) C21' 0.080(8) 0.089(8) 0.099(7) 0.018(6) -0.031(6) -0.025(7) C22' 0.144(18) 0.140(15) 0.137(14) 0.008(12) -0.066(14) 0.004(14) C23' 0.17(3) 0.34(5) 0.23(4) -0.05(4) 0.04(3) 0.08(3) C24' 0.16(3) 0.27(4) 0.31(5) 0.11(3) 0.02(3) -0.04(3) C17' 0.096(11) 0.128(12) 0.131(12) 0.001(10) -0.032(9) -0.040(10) C18' 0.14(2) 0.22(3) 0.28(4) 0.11(3) 0.01(2) -0.04(2) C19' 0.15(3) 0.36(6) 0.52(9) 0.21(6) 0.06(4) 0.00(4) C20' 0.10(2) 0.91(15) 0.42(8) 0.09(9) -0.01(4) -0.03(5) C21 0.080(8) 0.099(8) 0.098(7) 0.018(6) 0.026(7) 0.030(7) C22 0.070(8) 0.125(12) 0.160(16) 0.012(10) -0.007(9) 0.004(8) C23 0.16(2) 0.126(16) 0.30(4) 0.05(2) -0.05(2) 0.054(16) C24 0.14(3) 0.26(4) 0.55(8) 0.12(5) -0.10(4) 0.03(3) Ag2 0.0945(7) 0.0897(5) 0.0955(5) 0.0367(4) 0.0333(5) 0.0390(5) Ag1 0.1058(8) 0.0680(4) 0.1357(8) 0.0220(4) 0.0651(7) 0.0143(5) Ag3 0.0910(6) 0.0861(5) 0.0814(4) 0.0161(4) -0.0287(4) -0.0208(5) Ag4 0.0942(6) 0.0890(5) 0.0682(3) 0.0158(3) -0.0100(4) -0.0305(5) Br1 0.0718(7) 0.0667(5) 0.0747(5) 0.0007(4) 0.0072(5) -0.0185(5) Br2 0.0679(6) 0.0774(6) 0.0664(5) 0.0104(4) -0.0165(5) -0.0109(5) Br3 0.0673(6) 0.0718(6) 0.0711(5) 0.0024(4) -0.0018(4) 0.0192(5) Br4 0.0638(5) 0.0642(5) 0.0671(4) 0.0087(3) 0.0179(4) 0.0047(4) N1 0.079(5) 0.055(4) 0.074(4) 0.015(3) 0.010(4) 0.022(4) N2 0.111(8) 0.106(7) 0.096(6) 0.032(6) 0.036(6) 0.062(7) C3 0.110(11) 0.106(9) 0.126(10) 0.061(8) 0.057(9) 0.056(8) N4 0.078(5) 0.071(5) 0.066(4) 0.012(3) 0.021(4) 0.029(4) C10 0.066(6) 0.058(5) 0.070(5) 0.009(4) 0.012(4) 0.012(4) C6 0.074(7) 0.062(5) 0.074(5) 0.014(4) 0.020(5) 0.011(5) C16 0.075(6) 0.077(6) 0.052(4) 0.025(4) 0.012(4) 0.011(5) C8 0.066(6) 0.082(6) 0.073(5) 0.024(4) 0.023(5) 0.009(5) C9 0.137(13) 0.120(11) 0.096(9) 0.052(8) 0.056(9) 0.032(10) C5 0.24(3) 0.22(2) 0.19(2) 0.152(19) 0.15(2) 0.14(2) C11 0.162(17) 0.129(12) 0.133(11) 0.079(10) 0.075(12) 0.092(13) N12 0.069(5) 0.089(6) 0.078(5) 0.024(4) 0.032(4) 0.013(5) N13 0.079(7) 0.166(12) 0.107(8) 0.062(8) 0.045(6) 0.041(8) C14 0.135(14) 0.169(15) 0.133(12) 0.075(11) 0.091(11) 0.081(13) N15 0.077(6) 0.114(8) 0.097(7) 0.031(6) 0.032(5) 0.023(6) C7 0.058(5) 0.086(6) 0.056(4) 0.001(4) 0.014(4) 0.001(5) N1' 0.065(5) 0.111(7) 0.047(3) 0.002(4) -0.020(3) 0.000(5) N2' 0.092(8) 0.132(9) 0.079(6) 0.008(6) -0.039(6) -0.005(7) C3' 0.086(9) 0.157(14) 0.100(9) 0.002(9) -0.044(8) -0.014(10) N4' 0.075(6) 0.121(8) 0.075(5) -0.014(5) -0.017(5) -0.018(6) C27 0.056(5) 0.092(7) 0.056(4) -0.007(4) -0.008(4) -0.006(5) C6' 0.065(6) 0.075(6) 0.069(5) 0.007(4) -0.019(4) 0.005(5) C7' 0.080(7) 0.071(6) 0.064(5) 0.019(4) -0.023(4) -0.008(5) C8' 0.093(8) 0.063(5) 0.074(5) 0.021(4) -0.021(5) -0.007(5) C9' 0.134(13) 0.078(7) 0.101(8) 0.030(6) -0.036(9) -0.013(8) C10' 0.149(14) 0.092(9) 0.118(10) 0.049(8) -0.051(11) -0.019(10) C11' 0.116(12) 0.094(9) 0.124(10) 0.039(8) -0.047(9) 0.015(8) N12' 0.089(7) 0.075(5) 0.090(6) 0.041(4) -0.028(5) -0.025(5) N13' 0.112(9) 0.140(10) 0.152(11) 0.086(9) -0.062(9) -0.075(9) C14' 0.127(13) 0.131(12) 0.141(12) 0.064(10) -0.053(11) -0.077(11) N15' 0.106(8) 0.079(6) 0.092(6) 0.025(5) -0.043(6) -0.034(6) C30 0.078(6) 0.062(5) 0.068(5) 0.013(4) -0.015(5) -0.019(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 C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.456(19) . ? C17 N4 1.473(13) . ? C18 H18 0.9500 . ? C18 C19 1.41(2) . ? C19 H19 0.9500 . ? C19 C20 1.38(3) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21' H21A 0.9900 . ? C21' H21B 0.9900 . ? C21' C22' 1.460(18) . ? C21' N15' 1.433(14) . ? C22' H22A 0.9900 . ? C22' H22B 0.9900 . ? C22' C23' 1.43(2) . ? C23' H23A 0.9900 . ? C23' H23B 0.9900 . ? C23' C24' 1.36(3) . ? C24' H24A 0.9800 . ? C24' H24B 0.9800 . ? C24' H24C 0.9800 . ? C17' H17C 0.9900 . ? C17' H17D 0.9900 . ? C17' C18' 1.48(2) . ? C17' N4' 1.447(19) . ? C18' H18A 0.9900 . ? C18' H18B 0.9900 . ? C18' C19' 1.44(2) . ? C19' H19A 0.9900 . ? C19' H19B 0.9900 . ? C19' C20' 1.37(3) . ? C20' H20D 1.0458 . ? C20' H20E 1.0460 . ? C20' H20F 1.0428 . ? C21 H21C 0.9900 . ? C21 H21D 0.9900 . ? C21 C22 1.461(18) . ? C21 N15 1.520(15) . ? C22 H22C 0.9900 . ? C22 H22D 0.9900 . ? C22 C23 1.478(19) . ? C23 H23C 0.9900 . ? C23 H23D 0.9900 . ? C23 C24 1.37(3) . ? C24 H24D 0.9810 . ? C24 H24E 0.9810 . ? C24 H24F 0.9810 . ? Ag2 Ag1 3.1379(12) . ? Ag2 Br1 2.8218(17) . ? Ag2 Br2 2.8697(16) . ? Ag2 Br4 2.7032(11) . ? Ag2 C10 2.153(9) . ? Ag1 Br1 2.9475(16) . ? Ag1 Br2 2.6543(15) . ? Ag1 Br3 2.7908(14) . ? Ag1 C7 2.122(9) . ? Ag3 Ag4 3.1564(12) . ? Ag3 Br1 2.7121(13) . ? Ag3 Br3 2.8243(14) . ? Ag3 Br4 2.8287(14) . ? Ag3 C27 2.156(9) . ? Ag4 Br2 2.7795(12) . ? Ag4 Br3 2.6770(16) . ? Ag4 Br4 2.9571(14) . ? Ag4 C30 2.147(10) . ? N1 N2 1.371(12) . ? N1 C10 1.326(12) . ? N1 C6 1.416(12) . ? N2 C3 1.293(16) . ? C3 H3 0.9500 . ? C3 N4 1.348(14) . ? N4 C10 1.368(12) . ? C6 C16 1.356(14) . ? C6 C11 1.348(15) . ? C16 H7 0.9500 . ? C16 C8 1.388(13) . ? C8 C9 1.337(15) . ? C8 N12 1.432(14) . ? C9 H9 0.9500 . ? C9 C5 1.33(2) . ? C5 H10 0.9500 . ? C5 C11 1.38(2) . ? C11 H11 0.9500 . ? N12 N13 1.402(13) . ? N12 C7 1.340(14) . ? N13 C14 1.229(18) . ? C14 H14 0.9500 . ? C14 N15 1.366(17) . ? N15 C7 1.347(15) . ? N1' N2' 1.388(12) . ? N1' C27 1.334(14) . ? N1' C6' 1.403(14) . ? N2' C3' 1.223(19) . ? C3' H3' 0.9500 . ? C3' N4' 1.402(18) . ? N4' C27 1.352(13) . ? C6' C7' 1.379(13) . ? C6' C11' 1.401(15) . ? C7' H7' 0.9500 . ? C7' C8' 1.376(15) . ? C8' C9' 1.372(15) . ? C8' N12' 1.419(15) . ? C9' H9' 0.9500 . ? C9' C10' 1.34(2) . ? C10' H10' 0.9500 . ? C10' C11' 1.37(2) . ? C11' H11' 0.9500 . ? N12' N13' 1.385(14) . ? N12' C30 1.358(12) . ? N13' C14' 1.323(19) . ? C14' H14' 0.9500 . ? C14' N15' 1.356(16) . ? N15' C30 1.350(15) . ? 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 H17A C17 H17B 107.7 . . ? C18 C17 H17A 108.8 . . ? C18 C17 H17B 108.8 . . ? C18 C17 N4 113.8(12) . . ? N4 C17 H17A 108.8 . . ? N4 C17 H17B 108.8 . . ? C17 C18 H18 119.7 . . ? C19 C18 C17 120.6(19) . . ? C19 C18 H18 119.7 . . ? C18 C19 H19 122.5 . . ? C20 C19 C18 115(2) . . ? C20 C19 H19 122.3 . . ? C19 C20 H20A 109.6 . . ? C19 C20 H20B 109.4 . . ? C19 C20 H20C 109.4 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? H21A C21' H21B 108.1 . . ? C22' C21' H21A 109.6 . . ? C22' C21' H21B 109.5 . . ? N15' C21' H21A 109.5 . . ? N15' C21' H21B 109.5 . . ? N15' C21' C22' 110.5(12) . . ? C21' C22' H22A 108.6 . . ? C21' C22' H22B 108.5 . . ? H22A C22' H22B 107.6 . . ? C23' C22' C21' 114.8(18) . . ? C23' C22' H22A 108.6 . . ? C23' C22' H22B 108.5 . . ? C22' C23' H23A 107.1 . . ? C22' C23' H23B 107.1 . . ? H23A C23' H23B 106.8 . . ? C24' C23' C22' 121(3) . . ? C24' C23' H23A 107.1 . . ? C24' C23' H23B 107.3 . . ? C23' C24' H24A 109.4 . . ? C23' C24' H24B 109.4 . . ? C23' C24' H24C 109.6 . . ? H24A C24' H24B 109.5 . . ? H24A C24' H24C 109.5 . . ? H24B C24' H24C 109.5 . . ? H17C C17' H17D 108.1 . . ? C18' C17' H17C 109.3 . . ? C18' C17' H17D 109.7 . . ? N4' C17' H17C 109.5 . . ? N4' C17' H17D 109.6 . . ? N4' C17' C18' 110.6(15) . . ? C17' C18' H18A 109.1 . . ? C17' C18' H18B 108.7 . . ? H18A C18' H18B 107.8 . . ? C19' C18' C17' 113(2) . . ? C19' C18' H18A 109.4 . . ? C19' C18' H18B 108.9 . . ? C18' C19' H19A 109.4 . . ? C18' C19' H19B 108.8 . . ? H19A C19' H19B 107.7 . . ? C20' C19' C18' 113(3) . . ? C20' C19' H19A 109.0 . . ? C20' C19' H19B 109.1 . . ? C19' C20' H20D 117.0 . . ? C19' C20' H20E 117.0 . . ? C19' C20' H20F 116.4 . . ? H20D C20' H20E 101.2 . . ? H20D C20' H20F 101.5 . . ? H20E C20' H20F 101.2 . . ? H21C C21 H21D 107.8 . . ? C22 C21 H21C 108.9 . . ? C22 C21 H21D 109.0 . . ? C22 C21 N15 113.1(12) . . ? N15 C21 H21C 109.0 . . ? N15 C21 H21D 109.0 . . ? C21 C22 H22C 109.5 . . ? C21 C22 H22D 109.4 . . ? C21 C22 C23 111.0(15) . . ? H22C C22 H22D 108.0 . . ? C23 C22 H22C 109.6 . . ? C23 C22 H22D 109.3 . . ? C22 C23 H23C 108.4 . . ? C22 C23 H23D 108.7 . . ? H23C C23 H23D 107.5 . . ? C24 C23 C22 115(2) . . ? C24 C23 H23C 108.6 . . ? C24 C23 H23D 108.8 . . ? C23 C24 H24D 109.9 . . ? C23 C24 H24E 109.3 . . ? C23 C24 H24F 109.6 . . ? H24D C24 H24E 109.3 . . ? H24D C24 H24F 109.4 . . ? H24E C24 H24F 109.4 . . ? Br1 Ag2 Ag1 59.00(4) . . ? Br1 Ag2 Br2 108.33(4) . . ? Br2 Ag2 Ag1 52.21(4) . . ? Br4 Ag2 Ag1 105.39(4) . . ? Br4 Ag2 Br1 90.25(4) . . ? Br4 Ag2 Br2 90.00(4) . . ? C10 Ag2 Ag1 119.9(2) . . ? C10 Ag2 Br1 119.5(3) . . ? C10 Ag2 Br2 109.9(3) . . ? C10 Ag2 Br4 133.9(2) . . ? Br1 Ag1 Ag2 55.14(4) . . ? Br2 Ag1 Ag2 58.69(4) . . ? Br2 Ag1 Br1 110.80(4) . . ? Br2 Ag1 Br3 89.17(4) . . ? Br3 Ag1 Ag2 105.41(4) . . ? Br3 Ag1 Br1 90.16(5) . . ? C7 Ag1 Ag2 123.0(3) . . ? C7 Ag1 Br1 101.6(3) . . ? C7 Ag1 Br2 130.5(3) . . ? C7 Ag1 Br3 127.9(3) . . ? Br1 Ag3 Ag4 109.17(4) . . ? Br1 Ag3 Br3 94.45(4) . . ? Br1 Ag3 Br4 89.92(4) . . ? Br3 Ag3 Ag4 52.83(4) . . ? Br3 Ag3 Br4 108.86(4) . . ? Br4 Ag3 Ag4 58.91(3) . . ? C27 Ag3 Ag4 121.4(3) . . ? C27 Ag3 Br1 129.3(3) . . ? C27 Ag3 Br3 113.4(3) . . ? C27 Ag3 Br4 116.9(3) . . ? Br2 Ag4 Ag3 101.72(3) . . ? Br2 Ag4 Br4 86.76(4) . . ? Br3 Ag4 Ag3 57.21(4) . . ? Br3 Ag4 Br2 88.95(4) . . ? Br3 Ag4 Br4 109.30(4) . . ? Br4 Ag4 Ag3 55.01(3) . . ? C30 Ag4 Ag3 120.7(3) . . ? C30 Ag4 Br2 130.0(3) . . ? C30 Ag4 Br3 135.0(3) . . ? C30 Ag4 Br4 96.2(3) . . ? Ag2 Br1 Ag1 65.86(4) . . ? Ag3 Br1 Ag2 85.35(4) . . ? Ag3 Br1 Ag1 83.35(4) . . ? Ag1 Br2 Ag2 69.10(4) . . ? Ag1 Br2 Ag4 87.64(4) . . ? Ag4 Br2 Ag2 88.06(4) . . ? Ag1 Br3 Ag3 84.28(4) . . ? Ag4 Br3 Ag1 86.96(4) . . ? Ag4 Br3 Ag3 69.97(4) . . ? Ag2 Br4 Ag3 85.38(4) . . ? Ag2 Br4 Ag4 87.74(4) . . ? Ag3 Br4 Ag4 66.08(3) . . ? N2 N1 C6 117.5(8) . . ? C10 N1 N2 114.3(9) . . ? C10 N1 C6 128.2(8) . . ? C3 N2 N1 102.7(9) . . ? N2 C3 H3 124.0 . . ? N2 C3 N4 111.9(11) . . ? N4 C3 H3 124.0 . . ? C3 N4 C17 124.6(10) . . ? C3 N4 C10 108.4(9) . . ? C10 N4 C17 126.6(8) . . ? N1 C10 Ag2 136.3(7) . . ? N1 C10 N4 102.6(8) . . ? N4 C10 Ag2 121.1(6) . . ? C16 C6 N1 123.1(8) . . ? C11 C6 N1 118.9(10) . . ? C11 C6 C16 118.1(10) . . ? C6 C16 H7 119.8 . . ? C6 C16 C8 120.4(8) . . ? C8 C16 H7 119.8 . . ? C16 C8 N12 121.6(8) . . ? C9 C8 C16 120.1(11) . . ? C9 C8 N12 118.1(10) . . ? C8 C9 H9 120.1 . . ? C8 C9 C5 119.8(13) . . ? C5 C9 H9 120.1 . . ? C9 C5 H10 119.9 . . ? C9 C5 C11 120.3(12) . . ? C11 C5 H10 119.8 . . ? C6 C11 C5 121.1(13) . . ? C6 C11 H11 119.4 . . ? C5 C11 H11 119.5 . . ? N13 N12 C8 115.8(9) . . ? C7 N12 C8 128.9(8) . . ? C7 N12 N13 115.3(9) . . ? C14 N13 N12 99.9(11) . . ? N13 C14 H14 122.1 . . ? N13 C14 N15 115.9(12) . . ? N15 C14 H14 122.0 . . ? C14 N15 C21 128.5(11) . . ? C7 N15 C21 123.7(10) . . ? C7 N15 C14 107.5(11) . . ? N12 C7 Ag1 133.5(7) . . ? N12 C7 N15 101.1(9) . . ? N15 C7 Ag1 124.8(8) . . ? N2' N1' C6' 118.3(10) . . ? C27 N1' N2' 112.2(10) . . ? C27 N1' C6' 129.5(8) . . ? C3' N2' N1' 105.0(11) . . ? N2' C3' H3' 123.8 . . ? N2' C3' N4' 112.3(12) . . ? N4' C3' H3' 123.9 . . ? C3' N4' C17' 125.4(11) . . ? C27 N4' C17' 127.8(11) . . ? C27 N4' C3' 106.7(11) . . ? N1' C27 Ag3 134.3(7) . . ? N1' C27 N4' 103.8(9) . . ? N4' C27 Ag3 121.9(8) . . ? C7' C6' N1' 122.4(9) . . ? C7' C6' C11' 118.7(11) . . ? C11' C6' N1' 118.9(10) . . ? C6' C7' H7' 120.0 . . ? C8' C7' C6' 120.1(9) . . ? C8' C7' H7' 119.9 . . ? C7' C8' N12' 120.4(8) . . ? C9' C8' C7' 121.3(11) . . ? C9' C8' N12' 118.1(11) . . ? C8' C9' H9' 121.1 . . ? C10' C9' C8' 117.9(13) . . ? C10' C9' H9' 121.0 . . ? C9' C10' H10' 118.2 . . ? C9' C10' C11' 123.5(11) . . ? C11' C10' H10' 118.3 . . ? C6' C11' H11' 120.9 . . ? C10' C11' C6' 118.3(12) . . ? C10' C11' H11' 120.8 . . ? N13' N12' C8' 117.2(8) . . ? C30 N12' C8' 129.6(9) . . ? C30 N12' N13' 113.2(9) . . ? C14' N13' N12' 101.2(10) . . ? N13' C14' H14' 123.1 . . ? N13' C14' N15' 113.8(12) . . ? N15' C14' H14' 123.1 . . ? C14' N15' C21' 124.4(12) . . ? C30 N15' C21' 128.5(10) . . ? C30 N15' C14' 107.1(10) . . ? N12' C30 Ag4 131.4(8) . . ? N15' C30 Ag4 124.0(7) . . ? N15' C30 N12' 104.6(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C17 C18 C19 C20 173(3) . . . . ? C17 N4 C10 Ag2 6.6(16) . . . . ? C17 N4 C10 N1 -173.4(11) . . . . ? C18 C17 N4 C3 -95(2) . . . . ? C18 C17 N4 C10 77.0(19) . . . . ? C21' C22' C23' C24' 153(3) . . . . ? C21' N15' C30 Ag4 5(2) . . . . ? C21' N15' C30 N12' -175.0(13) . . . . ? C22' C21' N15' C14' -91(2) . . . . ? C22' C21' N15' C30 86.5(19) . . . . ? C17' C18' C19' C20' 178(4) . . . . ? C17' N4' C27 Ag3 2.5(19) . . . . ? C17' N4' C27 N1' -176.7(13) . . . . ? C18' C17' N4' C3' -76(2) . . . . ? C18' C17' N4' C27 101(2) . . . . ? C21 C22 C23 C24 -176(3) . . . . ? C21 N15 C7 Ag1 -11.9(18) . . . . ? C21 N15 C7 N12 175.7(12) . . . . ? C22 C21 N15 C14 -88(2) . . . . ? C22 C21 N15 C7 99.1(17) . . . . ? Ag2 Ag1 Br1 Ag3 -87.87(4) . . . . ? Ag2 Ag1 Br2 Ag4 88.82(4) . . . . ? Ag2 Ag1 Br3 Ag3 33.69(6) . . . . ? Ag2 Ag1 Br3 Ag4 -36.47(5) . . . . ? Ag2 Ag1 C7 N12 13.4(13) . . . . ? Ag2 Ag1 C7 N15 -156.3(9) . . . . ? Ag1 Ag2 Br1 Ag3 84.79(4) . . . . ? Ag1 Ag2 Br2 Ag4 -88.22(4) . . . . ? Ag1 Ag2 Br4 Ag3 -35.71(5) . . . . ? Ag1 Ag2 Br4 Ag4 30.47(6) . . . . ? Ag1 Ag2 C10 N1 14.7(13) . . . . ? Ag1 Ag2 C10 N4 -165.3(7) . . . . ? Ag3 Ag4 Br2 Ag2 33.72(5) . . . . ? Ag3 Ag4 Br2 Ag1 -35.43(5) . . . . ? Ag3 Ag4 Br3 Ag1 85.01(4) . . . . ? Ag3 Ag4 Br4 Ag2 -85.95(4) . . . . ? Ag3 Ag4 C30 N12' 31.4(13) . . . . ? Ag3 Ag4 C30 N15' -148.0(9) . . . . ? Ag4 Ag3 Br1 Ag2 -34.83(5) . . . . ? Ag4 Ag3 Br1 Ag1 31.36(6) . . . . ? Ag4 Ag3 Br3 Ag1 -88.85(4) . . . . ? Ag4 Ag3 Br4 Ag2 89.57(4) . . . . ? Ag4 Ag3 C27 N1' 4.4(12) . . . . ? Ag4 Ag3 C27 N4' -174.5(8) . . . . ? Br1 Ag2 Ag1 Br2 -158.46(4) . . . . ? Br1 Ag2 Ag1 Br3 -79.14(5) . . . . ? Br1 Ag2 Ag1 C7 80.8(3) . . . . ? Br1 Ag2 Br2 Ag1 19.36(4) . . . . ? Br1 Ag2 Br2 Ag4 -68.85(5) . . . . ? Br1 Ag2 Br4 Ag3 22.08(4) . . . . ? Br1 Ag2 Br4 Ag4 88.26(4) . . . . ? Br1 Ag2 C10 N1 -54.4(12) . . . . ? Br1 Ag2 C10 N4 125.6(8) . . . . ? Br1 Ag1 Br2 Ag2 -18.80(4) . . . . ? Br1 Ag1 Br2 Ag4 70.02(5) . . . . ? Br1 Ag1 Br3 Ag3 -20.01(4) . . . . ? Br1 Ag1 Br3 Ag4 -90.16(4) . . . . ? Br1 Ag1 C7 N12 69.2(11) . . . . ? Br1 Ag1 C7 N15 -100.5(10) . . . . ? Br1 Ag3 Ag4 Br2 0.26(7) . . . . ? Br1 Ag3 Ag4 Br3 -80.77(5) . . . . ? Br1 Ag3 Ag4 Br4 77.81(5) . . . . ? Br1 Ag3 Ag4 C30 152.6(4) . . . . ? Br1 Ag3 Br3 Ag1 21.90(5) . . . . ? Br1 Ag3 Br3 Ag4 110.74(5) . . . . ? Br1 Ag3 Br4 Ag2 -23.02(4) . . . . ? Br1 Ag3 Br4 Ag4 -112.59(4) . . . . ? Br1 Ag3 C27 N1' -178.5(9) . . . . ? Br1 Ag3 C27 N4' 2.6(11) . . . . ? Br2 Ag2 Ag1 Br1 158.46(4) . . . . ? Br2 Ag2 Ag1 Br3 79.32(5) . . . . ? Br2 Ag2 Ag1 C7 -120.8(3) . . . . ? Br2 Ag2 Br1 Ag1 -17.80(4) . . . . ? Br2 Ag2 Br1 Ag3 67.00(4) . . . . ? Br2 Ag2 Br4 Ag3 -86.25(4) . . . . ? Br2 Ag2 Br4 Ag4 -20.07(5) . . . . ? Br2 Ag2 C10 N1 71.8(12) . . . . ? Br2 Ag2 C10 N4 -108.2(8) . . . . ? Br2 Ag1 Br1 Ag2 19.61(4) . . . . ? Br2 Ag1 Br1 Ag3 -68.26(5) . . . . ? Br2 Ag1 Br3 Ag3 90.79(4) . . . . ? Br2 Ag1 Br3 Ag4 20.64(4) . . . . ? Br2 Ag1 C7 N12 -61.5(12) . . . . ? Br2 Ag1 C7 N15 128.8(10) . . . . ? Br2 Ag4 Br3 Ag1 -19.67(4) . . . . ? Br2 Ag4 Br3 Ag3 -104.68(4) . . . . ? Br2 Ag4 Br4 Ag2 20.79(5) . . . . ? Br2 Ag4 Br4 Ag3 106.74(4) . . . . ? Br2 Ag4 C30 N12' 175.0(10) . . . . ? Br2 Ag4 C30 N15' -4.4(13) . . . . ? Br3 Ag1 Br1 Ag2 108.78(4) . . . . ? Br3 Ag1 Br1 Ag3 20.91(5) . . . . ? Br3 Ag1 Br2 Ag2 -108.65(4) . . . . ? Br3 Ag1 Br2 Ag4 -19.83(4) . . . . ? Br3 Ag1 C7 N12 168.6(10) . . . . ? Br3 Ag1 C7 N15 -1.1(12) . . . . ? Br3 Ag3 Ag4 Br2 81.03(5) . . . . ? Br3 Ag3 Ag4 Br4 158.58(4) . . . . ? Br3 Ag3 Ag4 C30 -126.6(4) . . . . ? Br3 Ag3 Br1 Ag2 -86.91(4) . . . . ? Br3 Ag3 Br1 Ag1 -20.72(5) . . . . ? Br3 Ag3 Br4 Ag2 71.66(4) . . . . ? Br3 Ag3 Br4 Ag4 -17.91(4) . . . . ? Br3 Ag3 C27 N1' 63.9(11) . . . . ? Br3 Ag3 C27 N4' -115.0(9) . . . . ? Br3 Ag4 Br2 Ag2 89.87(4) . . . . ? Br3 Ag4 Br2 Ag1 20.72(4) . . . . ? Br3 Ag4 Br4 Ag2 -66.96(5) . . . . ? Br3 Ag4 Br4 Ag3 18.99(4) . . . . ? Br3 Ag4 C30 N12' -41.3(13) . . . . ? Br3 Ag4 C30 N15' 139.3(9) . . . . ? Br4 Ag2 Ag1 Br1 80.79(5) . . . . ? Br4 Ag2 Ag1 Br2 -77.67(5) . . . . ? Br4 Ag2 Ag1 Br3 1.65(7) . . . . ? Br4 Ag2 Ag1 C7 161.6(3) . . . . ? Br4 Ag2 Br1 Ag1 -107.88(4) . . . . ? Br4 Ag2 Br1 Ag3 -23.08(4) . . . . ? Br4 Ag2 Br2 Ag1 109.62(5) . . . . ? Br4 Ag2 Br2 Ag4 21.41(5) . . . . ? Br4 Ag2 C10 N1 -177.8(9) . . . . ? Br4 Ag2 C10 N4 2.2(11) . . . . ? Br4 Ag3 Ag4 Br2 -77.55(5) . . . . ? Br4 Ag3 Ag4 Br3 -158.58(4) . . . . ? Br4 Ag3 Ag4 C30 74.8(4) . . . . ? Br4 Ag3 Br1 Ag2 22.00(4) . . . . ? Br4 Ag3 Br1 Ag1 88.20(4) . . . . ? Br4 Ag3 Br3 Ag1 -69.54(5) . . . . ? Br4 Ag3 Br3 Ag4 19.30(4) . . . . ? Br4 Ag3 C27 N1' -64.0(11) . . . . ? Br4 Ag3 C27 N4' 117.1(9) . . . . ? Br4 Ag4 Br2 Ag2 -19.52(4) . . . . ? Br4 Ag4 Br2 Ag1 -88.68(4) . . . . ? Br4 Ag4 Br3 Ag1 66.53(5) . . . . ? Br4 Ag4 Br3 Ag3 -18.48(4) . . . . ? Br4 Ag4 C30 N12' 84.1(12) . . . . ? Br4 Ag4 C30 N15' -95.4(11) . . . . ? N1 N2 C3 N4 -4(2) . . . . ? N1 C6 C16 C8 -176.2(11) . . . . ? N1 C6 C11 C5 180(2) . . . . ? N2 N1 C10 Ag2 177.9(10) . . . . ? N2 N1 C10 N4 -2.1(14) . . . . ? N2 N1 C6 C16 -174.2(12) . . . . ? N2 N1 C6 C11 7(2) . . . . ? N2 C3 N4 C17 176.3(14) . . . . ? N2 C3 N4 C10 3(2) . . . . ? C3 N4 C10 Ag2 179.4(11) . . . . ? C3 N4 C10 N1 -0.6(15) . . . . ? N4 C17 C18 C19 50(4) . . . . ? C10 Ag2 Ag1 Br1 -108.5(3) . . . . ? C10 Ag2 Ag1 Br2 93.0(3) . . . . ? C10 Ag2 Ag1 Br3 172.3(3) . . . . ? C10 Ag2 Ag1 C7 -27.8(5) . . . . ? C10 Ag2 Br1 Ag1 109.1(3) . . . . ? C10 Ag2 Br1 Ag3 -166.1(3) . . . . ? C10 Ag2 Br2 Ag1 -112.9(3) . . . . ? C10 Ag2 Br2 Ag4 158.9(3) . . . . ? C10 Ag2 Br4 Ag3 155.5(4) . . . . ? C10 Ag2 Br4 Ag4 -138.3(4) . . . . ? C10 N1 N2 C3 4.1(18) . . . . ? C10 N1 C6 C16 5.7(19) . . . . ? C10 N1 C6 C11 -173.6(15) . . . . ? C6 N1 N2 C3 -176.0(13) . . . . ? C6 N1 C10 Ag2 -2.0(19) . . . . ? C6 N1 C10 N4 178.0(11) . . . . ? C6 C16 C8 C9 -6(2) . . . . ? C6 C16 C8 N12 179.0(11) . . . . ? C16 C6 C11 C5 1(3) . . . . ? C16 C8 C9 C5 4(3) . . . . ? C16 C8 N12 N13 156.5(13) . . . . ? C16 C8 N12 C7 -25(2) . . . . ? C8 C9 C5 C11 0(4) . . . . ? C8 N12 N13 C14 174.1(15) . . . . ? C8 N12 C7 Ag1 12(2) . . . . ? C8 N12 C7 N15 -176.7(12) . . . . ? C9 C8 N12 N13 -19(2) . . . . ? C9 C8 N12 C7 159.4(14) . . . . ? C9 C5 C11 C6 -2(5) . . . . ? C11 C6 C16 C8 3(2) . . . . ? N12 C8 C9 C5 180(2) . . . . ? N12 N13 C14 N15 6(2) . . . . ? N13 N12 C7 Ag1 -169.8(10) . . . . ? N13 N12 C7 N15 1.7(15) . . . . ? N13 C14 N15 C21 -178.8(17) . . . . ? N13 C14 N15 C7 -5(3) . . . . ? C14 N15 C7 Ag1 174.1(12) . . . . ? C14 N15 C7 N12 1.6(16) . . . . ? N15 C21 C22 C23 -179.0(17) . . . . ? C7 Ag1 Br1 Ag2 -122.3(3) . . . . ? C7 Ag1 Br1 Ag3 149.8(3) . . . . ? C7 Ag1 Br2 Ag2 108.6(4) . . . . ? C7 Ag1 Br2 Ag4 -162.6(4) . . . . ? C7 Ag1 Br3 Ag3 -124.9(4) . . . . ? C7 Ag1 Br3 Ag4 165.0(4) . . . . ? C7 N12 N13 C14 -4(2) . . . . ? N1' N2' C3' N4' 2(2) . . . . ? N1' C6' C7' C8' 179.7(11) . . . . ? N1' C6' C11' C10' -177.1(15) . . . . ? N2' N1' C27 Ag3 -178.9(9) . . . . ? N2' N1' C27 N4' 0.2(13) . . . . ? N2' N1' C6' C7' -165.0(11) . . . . ? N2' N1' C6' C11' 13.3(18) . . . . ? N2' C3' N4' C17' 175.9(15) . . . . ? N2' C3' N4' C27 -2(2) . . . . ? C3' N4' C27 Ag3 179.9(10) . . . . ? C3' N4' C27 N1' 0.7(14) . . . . ? N4' C17' C18' C19' 178(3) . . . . ? C27 Ag3 Ag4 Br2 177.9(3) . . . . ? C27 Ag3 Ag4 Br3 96.9(3) . . . . ? C27 Ag3 Ag4 Br4 -104.5(3) . . . . ? C27 Ag3 Ag4 C30 -29.7(5) . . . . ? C27 Ag3 Br1 Ag2 147.7(4) . . . . ? C27 Ag3 Br1 Ag1 -146.1(4) . . . . ? C27 Ag3 Br3 Ag1 158.5(3) . . . . ? C27 Ag3 Br3 Ag4 -112.7(3) . . . . ? C27 Ag3 Br4 Ag2 -158.3(3) . . . . ? C27 Ag3 Br4 Ag4 112.1(3) . . . . ? C27 N1' N2' C3' -1.1(17) . . . . ? C27 N1' C6' C7' 15.9(18) . . . . ? C27 N1' C6' C11' -165.8(13) . . . . ? C6' N1' N2' C3' 179.7(13) . . . . ? C6' N1' C27 Ag3 0.2(18) . . . . ? C6' N1' C27 N4' 179.3(11) . . . . ? C6' C7' C8' C9' -3(2) . . . . ? C6' C7' C8' N12' -178.8(11) . . . . ? C7' C6' C11' C10' 1(2) . . . . ? C7' C8' C9' C10' 2(3) . . . . ? C7' C8' N12' N13' 151.3(14) . . . . ? C7' C8' N12' C30 -28(2) . . . . ? C8' C9' C10' C11' 1(3) . . . . ? C8' N12' N13' C14' 179.2(15) . . . . ? C8' N12' C30 Ag4 -1(2) . . . . ? C8' N12' C30 N15' 178.3(13) . . . . ? C9' C8' N12' N13' -24(2) . . . . ? C9' C8' N12' C30 156.4(14) . . . . ? C9' C10' C11' C6' -2(3) . . . . ? C11' C6' C7' C8' 1.4(19) . . . . ? N12' C8' C9' C10' 177.8(16) . . . . ? N12' N13' C14' N15' 3(3) . . . . ? N13' N12' C30 Ag4 179.5(11) . . . . ? N13' N12' C30 N15' -1.0(17) . . . . ? N13' C14' N15' C21' 173.9(16) . . . . ? N13' C14' N15' C30 -4(3) . . . . ? C14' N15' C30 Ag4 -177.5(12) . . . . ? C14' N15' C30 N12' 2.9(17) . . . . ? N15' C21' C22' C23' 60(2) . . . . ? C30 Ag4 Br2 Ag2 -114.9(4) . . . . ? C30 Ag4 Br2 Ag1 176.0(4) . . . . ? C30 Ag4 Br3 Ag1 -172.7(4) . . . . ? C30 Ag4 Br3 Ag3 102.3(4) . . . . ? C30 Ag4 Br4 Ag2 150.7(3) . . . . ? C30 Ag4 Br4 Ag3 -123.4(3) . . . . ? C30 N12' N13' C14' -1(2) . . . . ? data_mpd_1_206_0m _database_code_depnum_ccdc_archive 'CCDC 912931' #TrackingRef '15743_web_deposit_cif_file_1_HenryU.Valle_1354054595.mpd_1_206_0m - OLEXed.cif' _audit_creation_method SHELXL-97 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety ? _chemical_formula_sum 'C36 H48 Ag4 I4 N12' _chemical_formula_weight 1587.94 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' _symmetry_cell_setting ? _symmetry_space_group_name_H-M M _cell_length_a 12.1183(2) _cell_length_b 17.1196(3) _cell_length_c 23.9166(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.4310(10) _cell_angle_gamma 90.00 _cell_volume 4845.43(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_temperature 296(2) _cell_measurement_theta_max 0.122 _cell_measurement_theta_min 0.030 _exptl_absorpt_coefficient_mu 33.099 _exptl_absorpt_correction_T_max 0.1216 _exptl_absorpt_correction_T_min 0.0304 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 2.177 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 2992 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.11 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_av_sigmaI/netI 0.0572 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 37413 _diffrn_reflns_theta_full 67.40 _diffrn_reflns_theta_max 67.40 _diffrn_reflns_theta_min 3.20 _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.905 _diffrn_measured_fraction_theta_max 0.905 _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _reflns_number_gt 6239 _reflns_number_total 7895 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics ? _computing_publication_material ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _refine_diff_density_max 1.314 _refine_diff_density_min -1.037 _refine_diff_density_rms 0.188 _refine_ls_extinction_coef 0.000263(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 510 _refine_ls_number_reflns 7895 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.0627 _refine_ls_R_factor_gt 0.0480 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+2.5130P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1225 _refine_ls_wR_factor_ref 0.1325 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 H2 H 0.6212 0.7375 0.3822 0.075 Uiso 1 1 calc R . . H3A H 0.7418 0.6331 0.3497 0.080 Uiso 1 1 calc R . . H3B H 0.7442 0.6307 0.2845 0.080 Uiso 1 1 calc R . . H4A H 0.8805 0.7334 0.3596 0.135 Uiso 1 1 calc R . . H4B H 0.8910 0.7145 0.2970 0.135 Uiso 1 1 calc R . . H5A H 1.0268 0.6551 0.3777 0.257 Uiso 1 1 calc R . . H5B H 0.9303 0.5937 0.3771 0.257 Uiso 1 1 calc R . . H6A H 0.9394 0.5506 0.2951 0.512 Uiso 1 1 calc R . . H6B H 1.0665 0.5680 0.3225 0.512 Uiso 1 1 calc R . . H6C H 0.9964 0.6269 0.2786 0.512 Uiso 1 1 calc R . . H7 H 0.6272 0.9118 0.1953 0.049 Uiso 1 1 calc R . . H9 H 0.3537 0.8502 0.2557 0.073 Uiso 1 1 calc R . . H10 H 0.2460 0.9356 0.1944 0.088 Uiso 1 1 calc R . . H12 H 0.3229 1.0060 0.1289 0.075 Uiso 1 1 calc R . . H14 H 0.5175 1.1480 0.0401 0.077 Uiso 1 1 calc R . . H15A H 0.6938 1.0033 -0.0051 0.063 Uiso 1 1 calc R . . H15B H 0.6439 1.0866 -0.0222 0.063 Uiso 1 1 calc R . . H16A H 0.8204 1.0639 0.0717 0.241 Uiso 1 1 calc R . . H16B H 0.7791 1.1441 0.0432 0.241 Uiso 1 1 calc R . . H17A H 0.9544 1.0858 0.0197 0.388 Uiso 1 1 calc R . . H17B H 0.8686 1.0345 -0.0245 0.388 Uiso 1 1 calc R . . H18A H 0.7726 1.1513 -0.0520 0.317 Uiso 1 1 calc R . . H18B H 0.8873 1.1402 -0.0713 0.317 Uiso 1 1 calc R . . H18C H 0.8820 1.1934 -0.0186 0.317 Uiso 1 1 calc R . . H20 H 0.4479 0.4873 -0.1188 0.059 Uiso 1 1 calc R . . H21A H 0.4248 0.6040 0.0037 0.054 Uiso 1 1 calc R . . H21B H 0.3525 0.5458 -0.0399 0.054 Uiso 1 1 calc R . . H22A H 0.2869 0.6770 -0.0481 0.064 Uiso 1 1 calc R . . H22B H 0.3954 0.6992 -0.0702 0.064 Uiso 1 1 calc R . . H23A H 0.3362 0.6234 -0.1506 0.086 Uiso 1 1 calc R . . H23B H 0.2302 0.5963 -0.1281 0.086 Uiso 1 1 calc R . . H24A H 0.1549 0.7168 -0.1404 0.179 Uiso 1 1 calc R . . H24B H 0.1882 0.6918 -0.1977 0.179 Uiso 1 1 calc R . . H24C H 0.2650 0.7501 -0.1560 0.179 Uiso 1 1 calc R . . H25 H 0.8421 0.5963 0.0124 0.044 Uiso 1 1 calc R . . H27 H 0.7633 0.5685 -0.1583 0.074 Uiso 1 1 calc R . . H28 H 0.9507 0.5819 -0.1604 0.101 Uiso 1 1 calc R . . H29 H 1.0822 0.6139 -0.0794 0.092 Uiso 1 1 calc R . . H32 H 1.2999 0.6328 0.0859 0.067 Uiso 1 1 calc R . . H33A H 1.1391 0.7587 0.1569 0.083 Uiso 1 1 calc R . . H33B H 1.2647 0.7355 0.1581 0.083 Uiso 1 1 calc R . . H34A H 1.1930 0.6955 0.2388 0.187 Uiso 1 1 calc R . . H34B H 1.1166 0.6362 0.1986 0.187 Uiso 1 1 calc R . . H35A H 1.2629 0.5709 0.2531 0.178 Uiso 1 1 calc R . . H35B H 1.2744 0.5661 0.1892 0.178 Uiso 1 1 calc R . . H36A H 1.4091 0.6632 0.2057 0.260 Uiso 1 1 calc R . . H36B H 1.4466 0.5934 0.2480 0.260 Uiso 1 1 calc R . . H36C H 1.3966 0.6694 0.2695 0.260 Uiso 1 1 calc R . . C1 C 0.9751(7) 0.6080(5) -0.0258(4) 0.0435(19) Uani 1 1 d . . . C2 C 0.6135(9) 0.7563(6) 0.3451(4) 0.063(3) Uani 1 1 d . . . C3 C 0.7553(8) 0.6642(6) 0.3179(4) 0.067(3) Uani 1 1 d D . . C4 C 0.8739(9) 0.6920(8) 0.3314(7) 0.112(5) Uani 1 1 d D . . C5 C 0.9610(15) 0.6306(16) 0.3537(10) 0.214(13) Uani 1 1 d D . . C6 C 0.993(3) 0.5909(19) 0.3090(10) 0.34(3) Uani 1 1 d D . . C7 C 0.6082(6) 0.5999(4) -0.0382(3) 0.0333(16) Uani 1 1 d . . . C8 C 0.4996(7) 0.8727(5) 0.2311(3) 0.0426(19) Uani 1 1 d . . . C9 C 0.3859(8) 0.8798(6) 0.2307(4) 0.061(3) Uani 1 1 d . . . C10 C 1.0457(6) 0.6693(5) 0.0698(4) 0.044(2) Uani 1 1 d . . . C11 C 0.4829(7) 0.9663(5) 0.1572(3) 0.044(2) Uani 1 1 d . . . C12 C 0.3680(8) 0.9732(6) 0.1553(4) 0.062(3) Uani 1 1 d . . . C13 C 0.8170(8) 0.5769(6) -0.1247(4) 0.062(3) Uani 1 1 d . . . C14 C 0.5315(9) 1.1016(5) 0.0605(4) 0.064(3) Uani 1 1 d . . . C15 C 0.6817(7) 1.0546(5) 0.0096(4) 0.052(2) Uani 1 1 d D . . C16 C 0.7903(12) 1.0894(15) 0.0354(7) 0.201(13) Uani 1 1 d D . . C17 C 0.8778(16) 1.0829(14) -0.0030(11) 0.32(3) Uani 1 1 d D . . C18 C 0.8530(19) 1.1468(14) -0.0390(10) 0.212(12) Uani 1 1 d D . . C19 C 0.5503(7) 0.9163(5) 0.1945(3) 0.0405(18) Uani 1 1 d . . . C20 C 0.5094(7) 0.5162(5) -0.0996(4) 0.049(2) Uani 1 1 d . . . C21 C 0.4032(6) 0.5902(5) -0.0365(3) 0.045(2) Uani 1 1 d D . . C22 C 0.3415(7) 0.6576(5) -0.0690(3) 0.054(2) Uani 1 1 d D . . C23 C 0.2812(8) 0.6398(6) -0.1289(4) 0.071(3) Uani 1 1 d D . . C24 C 0.2168(12) 0.7052(9) -0.1582(6) 0.119(6) Uani 1 1 d D . . C25 C 0.8639(6) 0.5948(4) -0.0225(3) 0.0367(18) Uani 1 1 d . . . C26 C 0.7863(6) 0.5795(4) -0.0725(3) 0.0376(18) Uani 1 1 d . . . C27 C 0.6070(7) 0.9875(5) 0.0875(3) 0.0427(19) Uani 1 1 d . . . C28 C 0.9281(9) 0.5870(8) -0.1258(4) 0.084(4) Uani 1 1 d . . . C29 C 1.0076(8) 0.6045(7) -0.0774(4) 0.077(3) Uani 1 1 d . . . C30 C 0.6420(7) 0.7685(5) 0.2571(3) 0.044(2) Uani 1 1 d . . . C31 C 0.3221(9) 0.9299(7) 0.1939(5) 0.073(3) Uani 1 1 d . . . C32 C 1.2221(7) 0.6365(5) 0.0724(5) 0.056(2) Uani 1 1 d . . . C33 C 1.1892(8) 0.7150(7) 0.1554(5) 0.069(3) Uani 1 1 d D . . C34 C 1.1892(15) 0.6624(11) 0.2055(6) 0.156(8) Uani 1 1 d D . . C35 C 1.2780(18) 0.6013(9) 0.2213(7) 0.148(7) Uani 1 1 d D . . C36 C 1.3926(16) 0.6347(11) 0.2375(10) 0.173(9) Uani 1 1 d D . . N1 N 0.6083(6) 1.0473(4) 0.0518(3) 0.0464(17) Uani 1 1 d . . . N2 N 0.4813(7) 1.0816(4) 0.0996(3) 0.062(2) Uani 1 1 d . . . N3 N 0.5290(6) 1.0101(4) 0.1160(3) 0.0436(16) Uani 1 1 d . . . N4 N 0.5668(6) 0.8185(4) 0.2690(3) 0.0451(17) Uani 1 1 d . . . N5 N 0.5464(7) 0.8115(4) 0.3237(3) 0.057(2) Uani 1 1 d . . . N6 N 0.6718(6) 0.7288(4) 0.3068(3) 0.0516(18) Uani 1 1 d . . . N7 N 0.6702(5) 0.5654(4) -0.0705(3) 0.0370(15) Uani 1 1 d . . . N8 N 0.5056(5) 0.5673(4) -0.0569(3) 0.0381(15) Uani 1 1 d . . . N9 N 0.6113(5) 0.5125(4) -0.1105(3) 0.0503(18) Uani 1 1 d . . . N10 N 1.0583(5) 0.6273(4) 0.0241(3) 0.0403(16) Uani 1 1 d . . . N11 N 1.1530(5) 0.6745(4) 0.1009(3) 0.0485(17) Uani 1 1 d . . . N12 N 1.1710(6) 0.6065(4) 0.0256(3) 0.0532(19) Uani 1 1 d . . . Ag1 Ag 0.65493(5) 0.68619(4) 0.03014(3) 0.0567(2) Uani 1 1 d . . . Ag2 Ag 0.89911(5) 0.72593(4) 0.09236(3) 0.0602(2) Uani 1 1 d . . . Ag3 Ag 0.70038(7) 0.87769(4) 0.09015(3) 0.0667(2) Uani 1 1 d . . . Ag4 Ag 0.69586(7) 0.74491(4) 0.17703(3) 0.0623(2) Uani 1 1 d . . . I1 I 0.77958(4) 0.81776(3) -0.00564(2) 0.04570(17) Uani 1 1 d . . . I2 I 0.77555(4) 0.60234(3) 0.13910(2) 0.04698(17) Uani 1 1 d . . . I3 I 0.49406(4) 0.76303(3) 0.08209(2) 0.04068(17) Uani 1 1 d . . . I4 I 0.89834(5) 0.84581(3) 0.17795(2) 0.05435(19) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.028(5) 0.053(5) 0.053(5) -0.011(4) 0.016(4) -0.001(4) C2 0.072(7) 0.080(7) 0.039(5) 0.012(5) 0.019(5) -0.003(6) C3 0.073(7) 0.065(6) 0.061(6) 0.018(5) 0.010(5) 0.011(5) C4 0.059(9) 0.137(12) 0.140(13) 0.056(11) 0.021(8) 0.019(8) C5 0.065(12) 0.35(4) 0.22(3) 0.07(3) 0.003(13) 0.054(17) C6 0.57(8) 0.27(4) 0.13(2) 0.04(3) -0.04(3) 0.14(4) C7 0.025(4) 0.040(4) 0.034(4) -0.003(3) 0.006(3) -0.003(3) C8 0.048(5) 0.055(5) 0.028(4) -0.006(4) 0.015(4) 0.007(4) C9 0.053(6) 0.083(7) 0.055(5) 0.006(5) 0.031(5) 0.017(5) C10 0.019(4) 0.051(5) 0.058(5) 0.001(4) 0.002(4) -0.009(3) C11 0.049(5) 0.052(5) 0.030(4) -0.002(4) 0.009(3) 0.017(4) C12 0.054(6) 0.072(6) 0.063(6) 0.006(5) 0.018(5) 0.022(5) C13 0.037(5) 0.097(7) 0.054(5) -0.025(6) 0.015(4) -0.012(5) C14 0.084(8) 0.048(5) 0.059(6) 0.017(5) 0.016(5) 0.019(5) C15 0.062(6) 0.052(5) 0.042(5) 0.012(4) 0.010(4) -0.003(4) C16 0.068(11) 0.42(4) 0.123(13) -0.047(18) 0.045(10) -0.107(17) C17 0.12(2) 0.24(3) 0.54(7) 0.14(4) -0.09(3) -0.06(2) C18 0.16(2) 0.19(2) 0.26(3) 0.09(2) -0.024(19) -0.021(18) C19 0.039(5) 0.054(5) 0.031(4) 0.002(4) 0.013(3) 0.007(4) C20 0.036(5) 0.047(5) 0.061(5) -0.009(5) 0.002(4) -0.010(4) C21 0.027(4) 0.066(5) 0.049(5) 0.003(4) 0.019(4) -0.008(4) C22 0.036(5) 0.074(6) 0.055(5) 0.008(5) 0.021(4) 0.002(4) C23 0.056(6) 0.104(8) 0.064(6) 0.015(6) 0.035(5) 0.019(6) C24 0.115(12) 0.147(13) 0.098(10) 0.070(10) 0.028(8) 0.060(10) C25 0.029(4) 0.042(4) 0.044(4) -0.011(4) 0.019(3) -0.007(3) C26 0.021(4) 0.045(4) 0.048(5) -0.010(4) 0.009(3) -0.006(3) C27 0.046(5) 0.048(5) 0.032(4) 0.010(4) 0.003(3) 0.009(4) C28 0.050(7) 0.159(12) 0.050(6) -0.026(7) 0.027(5) -0.018(7) C29 0.037(6) 0.134(10) 0.068(6) -0.026(7) 0.031(5) -0.020(6) C30 0.045(5) 0.048(5) 0.039(5) 0.006(4) 0.007(4) 0.008(4) C31 0.061(7) 0.094(8) 0.073(7) 0.011(6) 0.031(6) 0.033(6) C32 0.017(4) 0.065(6) 0.087(7) -0.015(6) 0.012(4) 0.002(4) C33 0.041(6) 0.085(7) 0.075(7) -0.018(6) -0.001(5) 0.006(5) C34 0.145(17) 0.21(2) 0.097(12) -0.089(15) -0.006(11) 0.001(15) C35 0.21(3) 0.121(14) 0.113(13) -0.028(12) 0.035(14) -0.004(15) C36 0.134(18) 0.124(14) 0.23(2) -0.009(16) -0.019(16) -0.003(13) N1 0.056(5) 0.042(4) 0.040(4) 0.009(3) 0.009(3) 0.004(3) N2 0.079(6) 0.052(4) 0.058(5) 0.020(4) 0.023(4) 0.033(4) N3 0.057(5) 0.036(3) 0.037(4) 0.008(3) 0.008(3) 0.015(3) N4 0.057(5) 0.055(4) 0.026(3) 0.009(3) 0.016(3) 0.004(3) N5 0.072(6) 0.064(5) 0.039(4) 0.012(4) 0.024(4) 0.009(4) N6 0.055(5) 0.055(4) 0.045(4) 0.012(4) 0.011(4) 0.003(4) N7 0.025(3) 0.045(4) 0.040(3) -0.013(3) 0.005(3) -0.004(3) N8 0.027(4) 0.045(4) 0.042(4) -0.001(3) 0.006(3) -0.003(3) N9 0.027(4) 0.060(4) 0.062(4) -0.023(4) 0.004(3) -0.004(3) N10 0.018(3) 0.056(4) 0.051(4) -0.007(4) 0.016(3) -0.003(3) N11 0.026(4) 0.048(4) 0.067(5) -0.011(4) 0.003(3) -0.003(3) N12 0.022(4) 0.066(5) 0.078(5) -0.012(4) 0.025(4) 0.000(3) Ag1 0.0359(4) 0.0740(5) 0.0627(4) -0.0251(4) 0.0162(3) -0.0035(3) Ag2 0.0344(4) 0.0761(5) 0.0705(5) -0.0185(4) 0.0125(3) 0.0060(3) Ag3 0.0790(6) 0.0660(4) 0.0644(5) 0.0170(4) 0.0362(4) 0.0305(4) Ag4 0.0737(5) 0.0684(4) 0.0491(4) 0.0029(3) 0.0224(3) 0.0211(4) I1 0.0436(3) 0.0546(3) 0.0418(3) -0.0023(3) 0.0158(2) -0.0008(2) I2 0.0398(3) 0.0474(3) 0.0545(3) -0.0042(3) 0.0117(2) 0.0004(2) I3 0.0322(3) 0.0515(3) 0.0405(3) -0.0030(2) 0.0125(2) 0.0037(2) I4 0.0488(4) 0.0602(4) 0.0530(3) -0.0127(3) 0.0087(3) -0.0018(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 C1 N10 1.426(10) . ? C2 H2 0.9300 . ? C2 N5 1.279(12) . ? C2 N6 1.356(12) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 C4 1.482(12) . ? C3 N6 1.483(12) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 C5 1.504(16) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 C6 1.393(18) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 N7 1.326(9) . ? C7 N8 1.349(9) . ? C8 C9 1.382(12) . ? C8 N4 1.424(10) . ? C9 H9 0.9300 . ? C9 C31 1.347(14) . ? C10 N10 1.344(10) . ? C10 N11 1.355(10) . ? C11 C12 1.389(12) . ? C11 N3 1.443(10) . ? C12 H12 0.9300 . ? C13 H27 0.9300 . ? C13 C28 1.363(13) . ? C14 H14 0.9300 . ? C14 N1 1.362(12) . ? C14 N2 1.267(12) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 C16 1.456(13) . ? C15 N1 1.486(11) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 C17 1.548(18) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 C18 1.385(17) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H7 0.9300 . ? C19 C8 1.389(11) . ? C19 C11 1.372(11) . ? C20 H20 0.9300 . ? C20 N8 1.354(10) . ? C20 N9 1.317(10) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 C22 1.498(10) . ? C21 N8 1.480(9) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.492(12) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 C24 1.457(13) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25 0.9300 . ? C25 C1 1.385(11) . ? C25 C26 1.377(11) . ? C26 C13 1.379(11) . ? C26 N7 1.438(9) . ? C27 N1 1.334(10) . ? C27 N3 1.337(10) . ? C28 H28 0.9300 . ? C28 C29 1.371(14) . ? C29 H29 0.9300 . ? C29 C1 1.374(12) . ? C30 N4 1.325(10) . ? C30 N6 1.351(10) . ? C31 H10 0.9300 . ? C31 C12 1.392(14) . ? C32 H32 0.9300 . ? C32 N11 1.355(11) . ? C32 N12 1.265(12) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 C34 1.497(14) . ? C33 N11 1.458(12) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 C35 1.490(16) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C35 C36 1.475(16) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? N2 N3 1.374(9) . ? N4 N5 1.389(9) . ? N7 N9 1.396(9) . ? N10 N12 1.404(9) . ? Ag1 C7 2.185(7) . ? Ag1 Ag2 3.0882(10) . ? Ag1 I1 2.9400(9) . ? Ag1 I2 3.0575(9) . ? Ag1 I3 2.8492(7) . ? Ag2 C10 2.190(8) . ? Ag2 I1 2.9326(9) . ? Ag2 I2 2.9479(9) . ? Ag2 I4 2.9001(9) . ? Ag3 C27 2.189(8) . ? Ag3 Ag4 3.0883(10) . ? Ag3 I1 2.8580(8) . ? Ag3 I3 3.1519(10) . ? Ag3 I4 2.8799(10) . ? Ag4 C30 2.189(8) . ? Ag4 I2 2.8443(8) . ? Ag4 I3 2.9735(9) . ? Ag4 I4 2.9970(10) . ? 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 C25 C1 N10 120.8(7) . . ? C29 C1 C25 120.9(8) . . ? C29 C1 N10 118.3(7) . . ? N5 C2 H2 124.2 . . ? N5 C2 N6 111.5(8) . . ? N6 C2 H2 124.2 . . ? H3A C3 H3B 107.8 . . ? C4 C3 H3A 109.0 . . ? C4 C3 H3B 109.0 . . ? C4 C3 N6 113.1(9) . . ? N6 C3 H3A 109.0 . . ? N6 C3 H3B 109.0 . . ? H4A C4 H4B 107.5 . . ? C3 C4 H4A 108.5 . . ? C3 C4 H4B 108.5 . . ? C3 C4 C5 115.3(13) . . ? C5 C4 H4A 108.5 . . ? C5 C4 H4B 108.5 . . ? H5A C5 H5B 108.0 . . ? C4 C5 H5A 109.4 . . ? C4 C5 H5B 109.4 . . ? C6 C5 H5A 109.4 . . ? C6 C5 H5B 109.5 . . ? C6 C5 C4 111.1(18) . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C6 H6A 109.4 . . ? C5 C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? N7 C7 N8 102.7(6) . . ? N7 C7 Ag1 130.4(5) . . ? N8 C7 Ag1 126.8(5) . . ? C9 C8 C19 121.7(8) . . ? C9 C8 N4 119.6(7) . . ? C19 C8 N4 118.7(7) . . ? C8 C9 H9 120.3 . . ? C31 C9 H9 120.3 . . ? C31 C9 C8 119.4(9) . . ? N10 C10 N11 102.6(7) . . ? N10 C10 Ag2 132.6(5) . . ? N11 C10 Ag2 124.7(6) . . ? C12 C11 N3 117.7(7) . . ? C19 C11 C12 121.8(8) . . ? C19 C11 N3 120.3(7) . . ? C11 C12 H12 120.9 . . ? C11 C12 C31 118.3(9) . . ? C31 C12 H12 120.9 . . ? C26 C13 H27 120.9 . . ? C28 C13 H27 120.9 . . ? C28 C13 C26 118.3(8) . . ? N1 C14 H14 123.8 . . ? N2 C14 H14 123.8 . . ? N2 C14 N1 112.4(8) . . ? H15A C15 H15B 108.0 . . ? C16 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? C16 C15 N1 111.5(8) . . ? N1 C15 H15A 109.3 . . ? N1 C15 H15B 109.3 . . ? H16A C16 H16B 107.8 . . ? C15 C16 H16A 109.0 . . ? C15 C16 H16B 109.0 . . ? C15 C16 C17 113.1(14) . . ? C17 C16 H16A 109.0 . . ? C17 C16 H16B 109.0 . . ? H17A C17 H17B 109.1 . . ? C16 C17 H17A 111.1 . . ? C16 C17 H17B 111.1 . . ? C18 C17 H17A 111.1 . . ? C18 C17 H17B 111.1 . . ? C18 C17 C16 103.2(18) . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? C8 C19 H7 121.2 . . ? C11 C19 H7 121.2 . . ? C11 C19 C8 117.5(8) . . ? N8 C20 H20 124.3 . . ? N9 C20 H20 124.3 . . ? N9 C20 N8 111.5(7) . . ? H21A C21 H21B 107.8 . . ? C22 C21 H21A 109.0 . . ? C22 C21 H21B 109.0 . . ? N8 C21 H21A 109.0 . . ? N8 C21 H21B 109.0 . . ? N8 C21 C22 113.1(6) . . ? H22A C22 H22B 107.5 . . ? C21 C22 H22A 108.5 . . ? C21 C22 H22B 108.5 . . ? C23 C22 H22A 108.5 . . ? C23 C22 H22B 108.5 . . ? C23 C22 C21 115.3(8) . . ? H23A C23 H23B 107.7 . . ? C22 C23 H23A 108.8 . . ? C22 C23 H23B 108.8 . . ? C24 C23 H23A 108.8 . . ? C24 C23 H23B 108.8 . . ? C24 C23 C22 114.0(10) . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? C1 C25 H25 120.9 . . ? C26 C25 H25 120.9 . . ? C26 C25 C1 118.3(7) . . ? C13 C26 N7 118.8(7) . . ? C25 C26 C13 121.7(7) . . ? C25 C26 N7 119.5(6) . . ? N1 C27 N3 102.2(6) . . ? N1 C27 Ag3 126.9(6) . . ? N3 C27 Ag3 130.6(6) . . ? C13 C28 H28 119.0 . . ? C13 C28 C29 121.9(9) . . ? C29 C28 H28 119.0 . . ? C1 C29 H29 120.5 . . ? C28 C29 H29 120.5 . . ? C28 C29 C1 118.9(8) . . ? N4 C30 N6 101.7(7) . . ? N4 C30 Ag4 131.0(6) . . ? N6 C30 Ag4 127.1(6) . . ? C9 C31 H10 119.4 . . ? C9 C31 C12 121.2(10) . . ? C12 C31 H10 119.4 . . ? N11 C32 H32 123.2 . . ? N12 C32 H32 123.2 . . ? N12 C32 N11 113.7(8) . . ? H33A C33 H33B 107.9 . . ? C34 C33 H33A 109.2 . . ? C34 C33 H33B 109.2 . . ? N11 C33 H33A 109.2 . . ? N11 C33 H33B 109.2 . . ? N11 C33 C34 112.2(9) . . ? H34A C34 H34B 106.9 . . ? C33 C34 H34A 107.3 . . ? C33 C34 H34B 107.3 . . ? C35 C34 H34A 107.3 . . ? C35 C34 H34B 107.3 . . ? C35 C34 C33 120.1(14) . . ? H35A C35 H35B 107.9 . . ? C34 C35 H35A 109.1 . . ? C34 C35 H35B 109.1 . . ? C36 C35 H35A 109.1 . . ? C36 C35 H35B 109.1 . . ? C36 C35 C34 112.4(14) . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? C14 N1 C15 125.1(7) . . ? C27 N1 C14 108.8(7) . . ? C27 N1 C15 126.1(7) . . ? C14 N2 N3 102.2(7) . . ? C27 N3 C11 128.2(6) . . ? C27 N3 N2 114.3(7) . . ? N2 N3 C11 117.2(6) . . ? C30 N4 C8 127.5(6) . . ? C30 N4 N5 114.7(7) . . ? N5 N4 C8 117.6(6) . . ? C2 N5 N4 102.3(7) . . ? C2 N6 C3 125.0(8) . . ? C30 N6 C2 109.8(7) . . ? C30 N6 C3 125.2(7) . . ? C7 N7 C26 128.7(6) . . ? C7 N7 N9 114.7(6) . . ? N9 N7 C26 116.4(6) . . ? C7 N8 C20 109.8(6) . . ? C7 N8 C21 124.1(6) . . ? C20 N8 C21 126.0(6) . . ? C20 N9 N7 101.3(6) . . ? C10 N10 C1 128.4(6) . . ? C10 N10 N12 113.2(6) . . ? N12 N10 C1 118.1(6) . . ? C10 N11 C32 108.4(8) . . ? C10 N11 C33 126.2(7) . . ? C32 N11 C33 125.3(8) . . ? C32 N12 N10 102.1(7) . . ? C7 Ag1 Ag2 125.19(19) . . ? C7 Ag1 I1 111.54(19) . . ? C7 Ag1 I2 108.61(19) . . ? C7 Ag1 I3 123.15(19) . . ? I1 Ag1 Ag2 58.16(2) . . ? I1 Ag1 I2 115.24(2) . . ? I2 Ag1 Ag2 57.32(2) . . ? I3 Ag1 Ag2 111.27(3) . . ? I3 Ag1 I1 102.47(3) . . ? I3 Ag1 I2 95.25(2) . . ? C10 Ag2 Ag1 121.8(2) . . ? C10 Ag2 I1 109.1(2) . . ? C10 Ag2 I2 106.3(2) . . ? C10 Ag2 I4 127.8(2) . . ? I1 Ag2 Ag1 58.39(2) . . ? I1 Ag2 I2 118.95(3) . . ? I2 Ag2 Ag1 60.81(2) . . ? I4 Ag2 Ag1 110.35(2) . . ? I4 Ag2 I1 96.24(3) . . ? I4 Ag2 I2 99.27(3) . . ? C27 Ag3 Ag4 124.6(2) . . ? C27 Ag3 I1 123.1(2) . . ? C27 Ag3 I3 97.8(2) . . ? C27 Ag3 I4 121.9(2) . . ? Ag4 Ag3 I3 56.91(2) . . ? I1 Ag3 Ag4 109.44(3) . . ? I1 Ag3 I3 97.25(3) . . ? I1 Ag3 I4 98.38(3) . . ? I4 Ag3 Ag4 60.17(2) . . ? I4 Ag3 I3 116.86(3) . . ? C30 Ag4 Ag3 120.3(2) . . ? C30 Ag4 I2 128.5(2) . . ? C30 Ag4 I3 107.3(2) . . ? C30 Ag4 I4 106.6(2) . . ? I2 Ag4 Ag3 111.14(3) . . ? I2 Ag4 I3 97.23(3) . . ? I2 Ag4 I4 99.40(3) . . ? I3 Ag4 Ag3 62.63(2) . . ? I3 Ag4 I4 118.88(3) . . ? I4 Ag4 Ag3 56.47(2) . . ? Ag2 I1 Ag1 63.45(2) . . ? Ag3 I1 Ag1 76.09(2) . . ? Ag3 I1 Ag2 75.24(2) . . ? Ag2 I2 Ag1 61.86(2) . . ? Ag4 I2 Ag1 74.70(2) . . ? Ag4 I2 Ag2 74.93(2) . . ? Ag1 I3 Ag3 72.90(2) . . ? Ag1 I3 Ag4 75.96(2) . . ? Ag4 I3 Ag3 60.47(2) . . ? Ag2 I4 Ag4 73.38(2) . . ? Ag3 I4 Ag2 75.41(2) . . ? Ag3 I4 Ag4 63.37(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C25 C26 C13 0.1(12) . . . . ? C1 C25 C26 N7 179.8(7) . . . . ? C1 N10 N12 C32 175.3(8) . . . . ? C3 C4 C5 C6 86(3) . . . . ? C4 C3 N6 C2 -100.6(12) . . . . ? C4 C3 N6 C30 79.8(12) . . . . ? C7 N7 N9 C20 -1.0(9) . . . . ? C7 Ag1 Ag2 C10 1.2(3) . . . . ? C7 Ag1 Ag2 I1 95.2(2) . . . . ? C7 Ag1 Ag2 I2 -90.7(2) . . . . ? C7 Ag1 Ag2 I4 179.9(2) . . . . ? C7 Ag1 I1 Ag2 -119.0(2) . . . . ? C7 Ag1 I1 Ag3 160.8(2) . . . . ? C7 Ag1 I2 Ag2 120.43(19) . . . . ? C7 Ag1 I2 Ag4 -158.73(19) . . . . ? C7 Ag1 I3 Ag3 -151.3(2) . . . . ? C7 Ag1 I3 Ag4 145.7(2) . . . . ? C8 C9 C31 C12 1.6(16) . . . . ? C8 C19 C11 C12 -0.5(12) . . . . ? C8 C19 C11 N3 -176.6(7) . . . . ? C8 N4 N5 C2 176.0(8) . . . . ? C9 C8 N4 C30 134.7(9) . . . . ? C9 C8 N4 N5 -39.4(11) . . . . ? C9 C31 C12 C11 -2.9(16) . . . . ? C10 N10 N12 C32 0.4(9) . . . . ? C10 Ag2 I1 Ag1 116.2(2) . . . . ? C10 Ag2 I1 Ag3 -162.2(2) . . . . ? C10 Ag2 I2 Ag1 -117.8(2) . . . . ? C10 Ag2 I2 Ag4 161.8(2) . . . . ? C10 Ag2 I4 Ag3 148.4(3) . . . . ? C10 Ag2 I4 Ag4 -145.6(3) . . . . ? C11 C19 C8 C9 -0.9(12) . . . . ? C11 C19 C8 N4 178.0(7) . . . . ? C12 C11 N3 C27 -140.2(9) . . . . ? C12 C11 N3 N2 33.6(11) . . . . ? C13 C26 N7 C7 -141.9(9) . . . . ? C13 C26 N7 N9 33.0(11) . . . . ? C13 C28 C29 C1 3(2) . . . . ? C14 N2 N3 C11 -174.3(8) . . . . ? C14 N2 N3 C27 0.3(11) . . . . ? C15 C16 C17 C18 85(2) . . . . ? C16 C15 N1 C14 92.4(16) . . . . ? C16 C15 N1 C27 -87.2(15) . . . . ? C19 C8 C9 C31 0.3(14) . . . . ? C19 C8 N4 C30 -44.2(12) . . . . ? C19 C8 N4 N5 141.6(8) . . . . ? C19 C11 C12 C31 2.3(14) . . . . ? C19 C11 N3 C27 36.1(12) . . . . ? C19 C11 N3 N2 -150.1(8) . . . . ? C21 C22 C23 C24 176.7(9) . . . . ? C22 C21 N8 C7 86.7(9) . . . . ? C22 C21 N8 C20 -87.7(10) . . . . ? C25 C1 N10 C10 -33.9(12) . . . . ? C25 C1 N10 N12 152.0(7) . . . . ? C25 C26 C13 C28 2.5(15) . . . . ? C25 C26 N7 C7 38.4(12) . . . . ? C25 C26 N7 N9 -146.7(7) . . . . ? C26 C13 C28 C29 -4.3(19) . . . . ? C26 C25 C1 C29 -1.0(13) . . . . ? C26 C25 C1 N10 177.4(7) . . . . ? C26 N7 N9 C20 -176.7(7) . . . . ? C27 Ag3 Ag4 C30 -19.6(4) . . . . ? C27 Ag3 Ag4 I2 162.5(3) . . . . ? C27 Ag3 Ag4 I3 75.3(3) . . . . ? C27 Ag3 Ag4 I4 -110.2(3) . . . . ? C27 Ag3 I1 Ag1 -128.2(3) . . . . ? C27 Ag3 I1 Ag2 166.0(3) . . . . ? C27 Ag3 I3 Ag1 150.2(2) . . . . ? C27 Ag3 I3 Ag4 -126.6(2) . . . . ? C27 Ag3 I4 Ag2 -167.1(2) . . . . ? C27 Ag3 I4 Ag4 114.5(2) . . . . ? C28 C29 C1 C25 -0.7(17) . . . . ? C28 C29 C1 N10 -179.2(10) . . . . ? C29 C1 N10 C10 144.6(9) . . . . ? C29 C1 N10 N12 -29.5(12) . . . . ? C30 N4 N5 C2 1.1(10) . . . . ? C30 Ag4 I2 Ag1 148.8(3) . . . . ? C30 Ag4 I2 Ag2 -146.9(3) . . . . ? C30 Ag4 I3 Ag1 -166.2(2) . . . . ? C30 Ag4 I3 Ag3 115.7(2) . . . . ? C30 Ag4 I4 Ag2 162.6(2) . . . . ? C30 Ag4 I4 Ag3 -115.7(2) . . . . ? C33 C34 C35 C36 62(2) . . . . ? C34 C33 N11 C10 90.9(12) . . . . ? C34 C33 N11 C32 -90.1(13) . . . . ? N1 C14 N2 N3 -0.6(11) . . . . ? N1 C15 C16 C17 168.4(15) . . . . ? N1 C27 N3 C11 174.0(7) . . . . ? N1 C27 N3 N2 0.1(9) . . . . ? N2 C14 N1 C15 -178.9(8) . . . . ? N2 C14 N1 C27 0.7(12) . . . . ? N3 C11 C12 C31 178.5(8) . . . . ? N3 C27 N1 C14 -0.4(9) . . . . ? N3 C27 N1 C15 179.2(8) . . . . ? N4 C8 C9 C31 -178.6(9) . . . . ? N4 C30 N6 C2 0.3(10) . . . . ? N4 C30 N6 C3 179.9(8) . . . . ? N5 C2 N6 C3 -179.3(8) . . . . ? N5 C2 N6 C30 0.4(12) . . . . ? N6 C2 N5 N4 -0.8(11) . . . . ? N6 C3 C4 C5 169.0(13) . . . . ? N6 C30 N4 C8 -175.2(8) . . . . ? N6 C30 N4 N5 -0.9(10) . . . . ? N7 C7 N8 C20 -0.8(8) . . . . ? N7 C7 N8 C21 -176.0(7) . . . . ? N7 C26 C13 C28 -177.2(10) . . . . ? N8 C7 N7 C26 176.2(7) . . . . ? N8 C7 N7 N9 1.2(8) . . . . ? N8 C20 N9 N7 0.4(9) . . . . ? N8 C21 C22 C23 71.4(9) . . . . ? N9 C20 N8 C7 0.2(9) . . . . ? N9 C20 N8 C21 175.3(7) . . . . ? N10 C10 N11 C32 0.4(9) . . . . ? N10 C10 N11 C33 179.5(8) . . . . ? N11 C10 N10 C1 -174.8(7) . . . . ? N11 C10 N10 N12 -0.5(9) . . . . ? N11 C32 N12 N10 -0.1(10) . . . . ? N11 C33 C34 C35 73.0(16) . . . . ? N12 C32 N11 C10 -0.2(11) . . . . ? N12 C32 N11 C33 -179.3(9) . . . . ? Ag1 C7 N7 C26 -5.0(12) . . . . ? Ag1 C7 N7 N9 -180.0(5) . . . . ? Ag1 C7 N8 C20 -179.8(6) . . . . ? Ag1 C7 N8 C21 5.1(10) . . . . ? Ag1 Ag2 C10 N10 15.6(9) . . . . ? Ag1 Ag2 C10 N11 -168.9(6) . . . . ? Ag1 Ag2 I1 Ag3 81.59(2) . . . . ? Ag1 Ag2 I2 Ag4 -80.45(2) . . . . ? Ag1 Ag2 I4 Ag3 -30.31(3) . . . . ? Ag1 Ag2 I4 Ag4 35.75(3) . . . . ? Ag2 C10 N10 C1 1.4(12) . . . . ? Ag2 C10 N10 N12 175.7(6) . . . . ? Ag2 C10 N11 C32 -176.1(6) . . . . ? Ag2 C10 N11 C33 2.9(12) . . . . ? Ag2 Ag1 C7 N7 -15.7(8) . . . . ? Ag2 Ag1 C7 N8 162.9(5) . . . . ? Ag2 Ag1 I1 Ag3 -80.23(2) . . . . ? Ag2 Ag1 I2 Ag4 80.83(2) . . . . ? Ag2 Ag1 I3 Ag3 35.49(3) . . . . ? Ag2 Ag1 I3 Ag4 -27.47(3) . . . . ? Ag3 C27 N1 C14 174.7(7) . . . . ? Ag3 C27 N1 C15 -5.7(11) . . . . ? Ag3 C27 N3 C11 -0.8(13) . . . . ? Ag3 C27 N3 N2 -174.8(6) . . . . ? Ag3 Ag4 C30 N4 32.7(9) . . . . ? Ag3 Ag4 C30 N6 -154.1(7) . . . . ? Ag3 Ag4 I2 Ag1 -33.59(3) . . . . ? Ag3 Ag4 I2 Ag2 30.78(3) . . . . ? Ag3 Ag4 I3 Ag1 78.07(2) . . . . ? Ag3 Ag4 I4 Ag2 -81.70(3) . . . . ? Ag4 C30 N4 C8 -0.7(13) . . . . ? Ag4 C30 N4 N5 173.6(6) . . . . ? Ag4 C30 N6 C2 -174.5(7) . . . . ? Ag4 C30 N6 C3 5.1(13) . . . . ? Ag4 Ag3 C27 N1 178.2(6) . . . . ? Ag4 Ag3 C27 N3 -8.1(9) . . . . ? Ag4 Ag3 I1 Ag1 33.38(3) . . . . ? Ag4 Ag3 I1 Ag2 -32.36(3) . . . . ? Ag4 Ag3 I3 Ag1 -83.25(2) . . . . ? Ag4 Ag3 I4 Ag2 78.46(2) . . . . ? I1 Ag1 C7 N7 49.7(7) . . . . ? I1 Ag1 C7 N8 -131.6(6) . . . . ? I1 Ag1 Ag2 C10 -94.1(3) . . . . ? I1 Ag1 Ag2 I2 174.13(3) . . . . ? I1 Ag1 Ag2 I4 84.72(3) . . . . ? I1 Ag1 I2 Ag2 -5.51(2) . . . . ? I1 Ag1 I2 Ag4 75.32(3) . . . . ? I1 Ag1 I3 Ag3 -24.92(2) . . . . ? I1 Ag1 I3 Ag4 -87.88(3) . . . . ? I1 Ag2 C10 N10 -48.4(8) . . . . ? I1 Ag2 C10 N11 127.0(6) . . . . ? I1 Ag2 I2 Ag1 5.71(3) . . . . ? I1 Ag2 I2 Ag4 -74.73(3) . . . . ? I1 Ag2 I4 Ag3 28.24(2) . . . . ? I1 Ag2 I4 Ag4 94.30(2) . . . . ? I1 Ag3 C27 N1 -23.0(8) . . . . ? I1 Ag3 C27 N3 150.7(7) . . . . ? I1 Ag3 Ag4 C30 179.1(3) . . . . ? I1 Ag3 Ag4 I2 1.26(5) . . . . ? I1 Ag3 Ag4 I3 -85.98(3) . . . . ? I1 Ag3 Ag4 I4 88.61(3) . . . . ? I1 Ag3 I3 Ag1 25.25(2) . . . . ? I1 Ag3 I3 Ag4 108.51(3) . . . . ? I1 Ag3 I4 Ag2 -29.20(3) . . . . ? I1 Ag3 I4 Ag4 -107.65(3) . . . . ? I2 Ag1 C7 N7 -78.3(7) . . . . ? I2 Ag1 C7 N8 100.3(6) . . . . ? I2 Ag1 Ag2 C10 91.8(3) . . . . ? I2 Ag1 Ag2 I1 -174.13(3) . . . . ? I2 Ag1 Ag2 I4 -89.41(3) . . . . ? I2 Ag1 I1 Ag2 5.46(2) . . . . ? I2 Ag1 I1 Ag3 -74.77(3) . . . . ? I2 Ag1 I3 Ag3 92.40(2) . . . . ? I2 Ag1 I3 Ag4 29.44(2) . . . . ? I2 Ag2 C10 N10 81.0(8) . . . . ? I2 Ag2 C10 N11 -103.5(7) . . . . ? I2 Ag2 I1 Ag1 -5.86(3) . . . . ? I2 Ag2 I1 Ag3 75.73(3) . . . . ? I2 Ag2 I4 Ag3 -92.51(3) . . . . ? I2 Ag2 I4 Ag4 -26.44(2) . . . . ? I2 Ag4 C30 N4 -149.9(7) . . . . ? I2 Ag4 C30 N6 23.4(9) . . . . ? I2 Ag4 I3 Ag1 -32.03(2) . . . . ? I2 Ag4 I3 Ag3 -110.10(3) . . . . ? I2 Ag4 I4 Ag2 27.50(3) . . . . ? I2 Ag4 I4 Ag3 109.20(3) . . . . ? I3 Ag1 C7 N7 172.1(6) . . . . ? I3 Ag1 C7 N8 -9.3(7) . . . . ? I3 Ag1 Ag2 C10 174.2(3) . . . . ? I3 Ag1 Ag2 I1 -91.77(3) . . . . ? I3 Ag1 Ag2 I2 82.36(3) . . . . ? I3 Ag1 Ag2 I4 -7.05(4) . . . . ? I3 Ag1 I1 Ag2 107.46(3) . . . . ? I3 Ag1 I1 Ag3 27.23(3) . . . . ? I3 Ag1 I2 Ag2 -111.95(3) . . . . ? I3 Ag1 I2 Ag4 -31.12(2) . . . . ? I3 Ag3 C27 N1 -127.0(7) . . . . ? I3 Ag3 C27 N3 46.7(8) . . . . ? I3 Ag3 Ag4 C30 -94.9(3) . . . . ? I3 Ag3 Ag4 I2 87.23(3) . . . . ? I3 Ag3 Ag4 I4 174.59(3) . . . . ? I3 Ag3 I1 Ag1 -24.02(2) . . . . ? I3 Ag3 I1 Ag2 -89.76(2) . . . . ? I3 Ag3 I4 Ag2 73.38(3) . . . . ? I3 Ag3 I4 Ag4 -5.08(2) . . . . ? I3 Ag4 C30 N4 -35.3(9) . . . . ? I3 Ag4 C30 N6 138.0(7) . . . . ? I3 Ag4 I2 Ag1 29.81(2) . . . . ? I3 Ag4 I2 Ag2 94.17(2) . . . . ? I3 Ag4 I4 Ag2 -76.21(3) . . . . ? I3 Ag4 I4 Ag3 5.49(3) . . . . ? I4 Ag2 C10 N10 -162.9(6) . . . . ? I4 Ag2 C10 N11 12.5(8) . . . . ? I4 Ag2 I1 Ag1 -110.08(3) . . . . ? I4 Ag2 I1 Ag3 -28.50(3) . . . . ? I4 Ag2 I2 Ag1 108.20(3) . . . . ? I4 Ag2 I2 Ag4 27.75(3) . . . . ? I4 Ag3 C27 N1 104.6(6) . . . . ? I4 Ag3 C27 N3 -81.7(8) . . . . ? I4 Ag3 Ag4 C30 90.5(3) . . . . ? I4 Ag3 Ag4 I2 -87.35(3) . . . . ? I4 Ag3 Ag4 I3 -174.59(3) . . . . ? I4 Ag3 I1 Ag1 94.61(3) . . . . ? I4 Ag3 I1 Ag2 28.87(3) . . . . ? I4 Ag3 I3 Ag1 -77.99(3) . . . . ? I4 Ag3 I3 Ag4 5.26(2) . . . . ? I4 Ag4 C30 N4 93.1(8) . . . . ? I4 Ag4 C30 N6 -93.7(7) . . . . ? I4 Ag4 I2 Ag1 -91.15(2) . . . . ? I4 Ag4 I2 Ag2 -26.79(2) . . . . ? I4 Ag4 I3 Ag1 72.92(3) . . . . ? I4 Ag4 I3 Ag3 -5.15(2) . . . . ? data_umcbg73 _database_code_depnum_ccdc_archive 'CCDC 912933' _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H26 Ag2 I2 N4, 2(C H2 Cl2)' _chemical_formula_sum 'C24 H30 Ag2 Cl4 I2 N4' _chemical_formula_weight 985.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' _space_group_crystal_system Monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.593(19) _cell_length_b 13.718(10) _cell_length_c 19.601(15) _cell_angle_alpha 90 _cell_angle_beta 102.384(9) _cell_angle_gamma 90 _cell_volume 6459(8) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 4.8434 _cell_measurement_theta_max 57.739 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 2.028 _exptl_crystal_F_000 3760 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_absorpt_coefficient_mu 3.476 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.4960 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_process_details 'SADABS, Sheldrick, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'Fine-Focus Sealed Tube' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method '\w and \f-scans' _diffrn_detector_area_resol_mean 8.33 _diffrn_reflns_number 31460 _diffrn_reflns_av_unetI/netI 0.0453 _diffrn_reflns_av_R_equivalents 0.0652 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.709 _diffrn_reflns_theta_max 26.369 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_point_group_measured_fraction_full 0.997 _reflns_number_total 6584 _reflns_number_gt 5253 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Apex-II v2012-6' _computing_cell_refinement 'Bruker SAINT v8.18c' _computing_data_reduction 'Briker SAINT v8.18c' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _computing_molecular_graphics 'SHELXTL-XP (Bruker 2005)' _computing_publication_material 'encifer (CCDC, 2012)' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0069P)^2^+283.7513P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary Direct _atom_sites_solution_secondary Difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 6584 _refine_ls_number_parameters 319 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0797 _refine_ls_R_factor_gt 0.0605 _refine_ls_wR_factor_ref 0.1428 _refine_ls_wR_factor_gt 0.1276 _refine_ls_goodness_of_fit_ref 1.160 _refine_ls_restrained_S_all 1.160 _refine_ls_shift/su_max 0.008 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.42230(3) 0.36651(4) 0.17018(3) 0.02622(15) Uani 1 1 d . . . . . I2 I 0.57327(3) 0.11114(4) 0.20259(3) 0.02821(16) Uani 1 1 d . . . . . Ag1 Ag 0.54564(3) 0.31534(5) 0.18200(4) 0.03153(19) Uani 1 1 d . . . . . Ag2 Ag 0.45369(3) 0.15826(5) 0.16289(4) 0.03235(19) Uani 1 1 d . . . . . N1 N 0.5516(3) 0.3758(6) 0.0224(4) 0.0268(16) Uani 1 1 d . . . . . N2 N 0.5848(3) 0.4892(5) 0.0973(4) 0.0261(16) Uani 1 1 d . . . . . N3 N 0.4244(3) 0.0949(5) -0.0019(4) 0.0249(16) Uani 1 1 d . . . . . N4 N 0.3670(3) 0.0318(6) 0.0555(4) 0.0283(17) Uani 1 1 d . . . . . C1 C 0.5321(4) 0.2849(7) -0.0085(5) 0.028(2) Uani 1 1 d . . . . . C2 C 0.5586(4) 0.2454(7) -0.0595(5) 0.0273(19) Uani 1 1 d . . . . . H2A H 0.5886 0.2786 -0.0729 0.033 Uiso 1 1 calc R U . . . C3 C 0.5392(4) 0.1555(7) -0.0901(5) 0.031(2) Uani 1 1 d . . . . . H3A H 0.5559 0.1284 -0.1252 0.037 Uiso 1 1 calc R U . . . C4 C 0.4969(4) 0.1065(6) -0.0700(5) 0.0256(19) Uani 1 1 d . . . . . H4A H 0.4855 0.0447 -0.0899 0.031 Uiso 1 1 calc R U . . . C5 C 0.4702(4) 0.1468(6) -0.0202(4) 0.0225(17) Uani 1 1 d . . . . . C6 C 0.4885(4) 0.2371(6) 0.0116(4) 0.0251(19) Uani 1 1 d . . . . . H6A H 0.4713 0.2643 0.0462 0.030 Uiso 1 1 calc R U . . . C7 C 0.5635(4) 0.3968(6) 0.0931(5) 0.0260(19) Uani 1 1 d . . . . . C8 C 0.5663(4) 0.4554(7) -0.0160(5) 0.029(2) Uani 1 1 d . . . . . H8A H 0.5629 0.4584 -0.0652 0.035 Uiso 1 1 calc R U . . . C9 C 0.5861(4) 0.5266(7) 0.0312(5) 0.035(2) Uani 1 1 d . . . . . H9A H 0.5985 0.5896 0.0212 0.042 Uiso 1 1 calc R U . . . C10 C 0.6038(4) 0.5430(7) 0.1628(5) 0.036(2) Uani 1 1 d . . . . . H10A H 0.6346 0.5872 0.1578 0.043 Uiso 1 1 calc R U . . . H10B H 0.6186 0.4963 0.2007 0.043 Uiso 1 1 calc R U . . . C11 C 0.5571(5) 0.6029(8) 0.1830(6) 0.045(3) Uani 1 1 d . . . . . H11A H 0.5261 0.5590 0.1874 0.055 Uiso 1 1 calc R U . . . H11B H 0.5427 0.6506 0.1455 0.055 Uiso 1 1 calc R U . . . C12 C 0.5781(5) 0.6593(8) 0.2544(5) 0.042(3) Uani 1 1 d . . . . . H12A H 0.5460 0.6718 0.2763 0.051 Uiso 0.5 1 calc R U P A 1 H12B H 0.6049 0.6178 0.2866 0.051 Uiso 0.5 1 calc R U P A 1 H12C H 0.5469 0.6986 0.2643 0.051 Uiso 0.5 1 calc R U P A 2 H12D H 0.5885 0.6109 0.2924 0.051 Uiso 0.5 1 calc R U P A 2 C13A C 0.6044(17) 0.751(3) 0.244(2) 0.082(10) Uiso 0.5 1 d . . P B 1 H13A H 0.5811 0.7883 0.2091 0.098 Uiso 0.5 1 calc R U P B 1 C14A C 0.645(2) 0.791(4) 0.267(3) 0.126(17) Uiso 0.5 1 d . . P B 1 H14A H 0.6723 0.7618 0.3024 0.151 Uiso 0.5 1 calc R U P B 1 H14B H 0.6514 0.8536 0.2492 0.151 Uiso 0.5 1 calc R U P B 1 C13B C 0.6273(8) 0.7259(13) 0.2548(9) 0.020(3) Uiso 0.5 1 d . . P B 2 H13B H 0.6637 0.6991 0.2614 0.024 Uiso 0.5 1 calc R U P B 2 C14B C 0.6194(9) 0.8283(15) 0.2453(10) 0.030(4) Uiso 0.5 1 d . . P B 2 H14C H 0.5831 0.8553 0.2386 0.036 Uiso 0.5 1 calc R U P B 2 H14D H 0.6505 0.8696 0.2456 0.036 Uiso 0.5 1 calc R U P B 2 C15 C 0.4124(4) 0.0927(6) 0.0631(4) 0.0240(18) Uani 1 1 d . . . . . C16 C 0.3881(4) 0.0358(7) -0.0499(5) 0.030(2) Uani 1 1 d . . . . . H16A H 0.3890 0.0250 -0.0975 0.036 Uiso 1 1 calc R U . . . C17 C 0.3513(4) -0.0028(8) -0.0142(5) 0.034(2) Uani 1 1 d . . . . . H17A H 0.3209 -0.0447 -0.0325 0.041 Uiso 1 1 calc R U . . . C18 C 0.3365(5) 0.0064(8) 0.1097(5) 0.039(2) Uani 1 1 d . . . . . H18A H 0.3586 0.0287 0.1553 0.047 Uiso 0.5 1 calc R U P C 1 H18B H 0.3340 -0.0656 0.1118 0.047 Uiso 0.5 1 calc R U P C 1 H18C H 0.3629 -0.0016 0.1552 0.047 Uiso 0.5 1 calc R U P C 2 H18D H 0.3166 -0.0562 0.0978 0.047 Uiso 0.5 1 calc R U P C 2 C19A C 0.2795(9) 0.0467(17) 0.1009(12) 0.038(5) Uiso 0.5 1 d . . P D 1 H19A H 0.2611 0.0191 0.1368 0.045 Uiso 0.5 1 calc R U P D 1 H19B H 0.2571 0.0287 0.0544 0.045 Uiso 0.5 1 calc R U P D 1 C20A C 0.2824(9) 0.1560(16) 0.1078(12) 0.039(5) Uiso 0.5 1 d . . P D 1 H20A H 0.3086 0.1727 0.1520 0.046 Uiso 0.5 1 calc R U P D 1 H20B H 0.2978 0.1827 0.0690 0.046 Uiso 0.5 1 calc R U P D 1 C21A C 0.2290(18) 0.204(3) 0.107(2) 0.097(12) Uiso 0.5 1 d . . P D 1 H21A H 0.2268 0.2164 0.1542 0.116 Uiso 0.5 1 calc R U P D 1 C22A C 0.1909(18) 0.230(3) 0.073(3) 0.093(12) Uiso 0.5 1 d . . P D 1 H22A H 0.1859 0.2240 0.0238 0.112 Uiso 0.5 1 calc R U P D 1 H22B H 0.1628 0.2601 0.0925 0.112 Uiso 0.5 1 calc R U P D 1 C19B C 0.2926(8) 0.0910(17) 0.1154(10) 0.031(4) Uiso 0.5 1 d . . P D 2 H19C H 0.2750 0.0754 0.1551 0.037 Uiso 0.5 1 calc R U P D 2 H19D H 0.3134 0.1527 0.1269 0.037 Uiso 0.5 1 calc R U P D 2 C20B C 0.2468(10) 0.1082(18) 0.0516(13) 0.047(5) Uiso 0.5 1 d . . P D 2 H20C H 0.2643 0.1183 0.0111 0.056 Uiso 0.5 1 calc R U P D 2 H20D H 0.2241 0.0482 0.0425 0.056 Uiso 0.5 1 calc R U P D 2 C21B C 0.2089(10) 0.1914(17) 0.0547(12) 0.040(5) Uiso 0.5 1 d . . P D 2 H21B H 0.1875 0.2120 0.0108 0.048 Uiso 0.5 1 calc R U P D 2 C22B C 0.1998(13) 0.244(2) 0.1125(16) 0.055(7) Uiso 0.5 1 d . . P D 2 H22C H 0.2197 0.2278 0.1582 0.066 Uiso 0.5 1 calc R U P D 2 H22D H 0.1737 0.2963 0.1060 0.066 Uiso 0.5 1 calc R U P D 2 C1S C 0.2222(5) 0.0251(10) -0.1484(7) 0.056(3) Uani 1 1 d . . . . . H1SA H 0.2409 0.0789 -0.1187 0.067 Uiso 1 1 calc R U . . . H1SB H 0.1888 0.0524 -0.1800 0.067 Uiso 1 1 calc R U . . . Cl1 Cl 0.20151(15) -0.0636(3) -0.0953(2) 0.0679(10) Uani 1 1 d . . . . . Cl2 Cl 0.26764(18) -0.0205(3) -0.1990(2) 0.0730(10) Uani 1 1 d . . . . . C2S C 0.1869(7) -0.2441(10) 0.1227(9) 0.072(4) Uani 1 1 d . . . . . H2SA H 0.2032 -0.3100 0.1318 0.087 Uiso 1 1 calc R U . . . H2SB H 0.1460 -0.2504 0.1167 0.087 Uiso 1 1 calc R U . . . Cl3 Cl 0.2013(2) -0.2008(5) 0.0468(3) 0.116(2) Uani 1 1 d . . . . . Cl4 Cl 0.2117(2) -0.1716(5) 0.1939(3) 0.131(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.0337(3) 0.0251(3) 0.0209(3) 0.0027(2) 0.0080(2) 0.0043(2) I2 0.0377(3) 0.0254(3) 0.0221(3) -0.0026(2) 0.0076(2) 0.0068(2) Ag1 0.0448(4) 0.0283(4) 0.0221(3) 0.0037(3) 0.0087(3) -0.0052(3) Ag2 0.0433(4) 0.0318(4) 0.0214(3) -0.0026(3) 0.0058(3) -0.0086(3) N1 0.034(4) 0.026(4) 0.021(4) 0.005(3) 0.008(3) 0.000(3) N2 0.027(4) 0.025(4) 0.028(4) 0.003(3) 0.008(3) -0.003(3) N3 0.037(4) 0.018(3) 0.020(4) -0.003(3) 0.008(3) 0.001(3) N4 0.030(4) 0.024(4) 0.031(4) -0.002(3) 0.008(3) -0.004(3) C1 0.036(5) 0.031(5) 0.018(4) 0.011(4) 0.009(4) 0.005(4) C2 0.022(4) 0.034(5) 0.027(5) 0.005(4) 0.009(4) 0.007(4) C3 0.038(5) 0.034(5) 0.023(4) -0.005(4) 0.009(4) 0.007(4) C4 0.028(5) 0.018(4) 0.029(5) -0.008(4) 0.003(4) 0.004(3) C5 0.027(4) 0.021(4) 0.020(4) 0.000(3) 0.006(3) 0.003(3) C6 0.044(5) 0.013(4) 0.019(4) -0.003(3) 0.007(4) 0.008(4) C7 0.037(5) 0.019(4) 0.023(4) 0.004(3) 0.010(4) -0.007(4) C8 0.027(5) 0.032(5) 0.029(5) 0.012(4) 0.009(4) 0.002(4) C9 0.042(6) 0.032(5) 0.032(5) 0.009(4) 0.013(4) -0.004(4) C10 0.041(6) 0.028(5) 0.037(5) -0.001(4) 0.004(4) -0.008(4) C11 0.051(7) 0.039(6) 0.042(6) -0.012(5) 0.000(5) 0.005(5) C12 0.061(7) 0.037(6) 0.029(5) -0.007(4) 0.009(5) -0.007(5) C15 0.029(5) 0.024(4) 0.017(4) -0.003(3) -0.001(3) 0.003(4) C16 0.029(5) 0.033(5) 0.024(4) -0.015(4) -0.001(4) -0.005(4) C17 0.032(5) 0.036(5) 0.032(5) -0.012(4) 0.000(4) -0.001(4) C18 0.050(6) 0.037(6) 0.030(5) 0.009(4) 0.010(5) -0.012(5) C1S 0.047(7) 0.058(8) 0.062(8) 0.006(6) 0.010(6) 0.017(6) Cl1 0.0525(19) 0.083(3) 0.065(2) 0.0131(19) 0.0062(16) -0.0095(18) Cl2 0.082(3) 0.079(3) 0.064(2) 0.0045(19) 0.028(2) 0.016(2) C2S 0.087(11) 0.047(8) 0.094(12) -0.005(8) 0.041(9) 0.010(7) Cl3 0.086(3) 0.164(6) 0.095(4) 0.037(4) 0.010(3) -0.029(4) Cl4 0.100(4) 0.166(6) 0.116(4) -0.076(4) -0.003(3) 0.029(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 Ag1 2.920(2) 2_655 ? I1 Ag2 2.971(2) . ? I1 Ag1 3.073(2) . ? I2 Ag1 2.890(2) . ? I2 Ag2 2.926(2) 2_655 ? I2 Ag2 2.948(2) . ? Ag1 C7 2.192(8) . ? Ag1 I1 2.921(2) 2_655 ? Ag1 Ag2 3.088(2) . ? Ag2 C15 2.193(8) . ? Ag2 I2 2.926(2) 2_655 ? N1 C7 1.385(11) . ? N1 C8 1.416(11) . ? N1 C1 1.423(12) . ? N2 C7 1.367(11) . ? N2 C9 1.402(12) . ? N2 C10 1.468(12) . ? N3 C15 1.368(11) . ? N3 C16 1.407(11) . ? N3 C5 1.442(11) . ? N4 C15 1.378(12) . ? N4 C17 1.420(12) . ? N4 C18 1.468(12) . ? C1 C6 1.384(13) . ? C1 C2 1.413(12) . ? C2 C3 1.409(14) . ? C3 C4 1.366(14) . ? C4 C5 1.401(12) . ? C5 C6 1.417(12) . ? C8 C9 1.363(14) . ? C10 C11 1.532(15) . ? C11 C12 1.585(14) . ? C12 C13A 1.44(4) . ? C12 C13B 1.52(2) . ? C13A C14A 1.14(6) . ? C13B C14B 1.43(3) . ? C16 C17 1.364(14) . ? C18 C19A 1.48(2) . ? C18 C19B 1.61(2) . ? C19A C20A 1.50(3) . ? C20A C21A 1.46(5) . ? C21A C22A 1.09(5) . ? C19B C20B 1.51(3) . ? C20B C21B 1.48(3) . ? C21B C22B 1.40(4) . ? C1S Cl1 1.747(14) . ? C1S Cl2 1.759(13) . ? C2S Cl3 1.709(17) . ? C2S Cl4 1.715(17) . ? 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 Ag1 I1 Ag2 78.40(3) 2_655 . ? Ag1 I1 Ag1 79.53(3) 2_655 . ? Ag2 I1 Ag1 61.42(2) . . ? Ag1 I2 Ag2 79.62(3) . 2_655 ? Ag1 I2 Ag2 63.85(2) . . ? Ag2 I2 Ag2 77.49(4) 2_655 . ? C7 Ag1 I2 121.6(2) . . ? C7 Ag1 I1 127.5(2) . 2_655 ? I2 Ag1 I1 95.11(3) . 2_655 ? C7 Ag1 I1 100.7(3) . . ? I2 Ag1 I1 115.50(3) . . ? I1 Ag1 I1 94.13(3) 2_655 . ? C7 Ag1 Ag2 121.7(2) . . ? I2 Ag1 Ag2 58.98(5) . . ? I1 Ag1 Ag2 108.84(3) 2_655 . ? I1 Ag1 Ag2 57.65(5) . . ? C15 Ag2 I2 124.2(2) . 2_655 ? C15 Ag2 I2 113.0(2) . . ? I2 Ag2 I2 96.88(4) 2_655 . ? C15 Ag2 I1 111.2(2) . . ? I2 Ag2 I1 93.31(3) 2_655 . ? I2 Ag2 I1 116.93(3) . . ? C15 Ag2 Ag1 125.5(2) . . ? I2 Ag2 Ag1 110.27(4) 2_655 . ? I2 Ag2 Ag1 57.17(5) . . ? I1 Ag2 Ag1 60.93(5) . . ? C7 N1 C8 110.4(8) . . ? C7 N1 C1 126.0(7) . . ? C8 N1 C1 123.4(8) . . ? C7 N2 C9 111.7(8) . . ? C7 N2 C10 124.4(8) . . ? C9 N2 C10 123.9(8) . . ? C15 N3 C16 112.2(8) . . ? C15 N3 C5 125.4(7) . . ? C16 N3 C5 122.4(7) . . ? C15 N4 C17 110.7(8) . . ? C15 N4 C18 126.5(8) . . ? C17 N4 C18 122.8(8) . . ? C6 C1 C2 121.5(9) . . ? C6 C1 N1 120.3(8) . . ? C2 C1 N1 118.2(8) . . ? C3 C2 C1 118.2(9) . . ? C4 C3 C2 121.1(8) . . ? C3 C4 C5 120.5(8) . . ? C4 C5 C6 119.9(8) . . ? C4 C5 N3 119.1(8) . . ? C6 C5 N3 120.9(8) . . ? C1 C6 C5 118.8(8) . . ? N2 C7 N1 104.4(7) . . ? N2 C7 Ag1 124.4(6) . . ? N1 C7 Ag1 130.9(6) . . ? C9 C8 N1 106.7(8) . . ? C8 C9 N2 106.8(8) . . ? N2 C10 C11 112.3(8) . . ? C10 C11 C12 111.7(9) . . ? C13A C12 C11 112.0(18) . . ? C13B C12 C11 114.0(11) . . ? C14A C13A C12 139(5) . . ? C14B C13B C12 120.4(18) . . ? N3 C15 N4 104.1(7) . . ? N3 C15 Ag2 132.1(7) . . ? N4 C15 Ag2 123.7(6) . . ? C17 C16 N3 106.0(8) . . ? C16 C17 N4 106.9(8) . . ? N4 C18 C19A 116.4(12) . . ? N4 C18 C19B 109.6(10) . . ? C18 C19A C20A 109.6(18) . . ? C21A C20A C19A 115(2) . . ? C22A C21A C20A 144(6) . . ? C20B C19B C18 116.6(17) . . ? C21B C20B C19B 117(2) . . ? C22B C21B C20B 130(3) . . ? Cl1 C1S Cl2 112.9(7) . . ? Cl3 C2S Cl4 113.8(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 N1 C1 C6 47.4(13) . . . . ? C8 N1 C1 C6 -138.6(9) . . . . ? C7 N1 C1 C2 -132.3(10) . . . . ? C8 N1 C1 C2 41.6(13) . . . . ? C6 C1 C2 C3 0.3(13) . . . . ? N1 C1 C2 C3 -179.9(8) . . . . ? C1 C2 C3 C4 -1.4(14) . . . . ? C2 C3 C4 C5 2.5(14) . . . . ? C3 C4 C5 C6 -2.5(13) . . . . ? C3 C4 C5 N3 177.9(8) . . . . ? C15 N3 C5 C4 145.1(9) . . . . ? C16 N3 C5 C4 -31.6(12) . . . . ? C15 N3 C5 C6 -34.5(13) . . . . ? C16 N3 C5 C6 148.9(9) . . . . ? C2 C1 C6 C5 -0.3(13) . . . . ? N1 C1 C6 C5 179.9(8) . . . . ? C4 C5 C6 C1 1.4(13) . . . . ? N3 C5 C6 C1 -179.0(8) . . . . ? C9 N2 C7 N1 0.5(10) . . . . ? C10 N2 C7 N1 -179.7(8) . . . . ? C9 N2 C7 Ag1 -173.5(7) . . . . ? C10 N2 C7 Ag1 6.3(13) . . . . ? C8 N1 C7 N2 0.6(10) . . . . ? C1 N1 C7 N2 175.2(8) . . . . ? C8 N1 C7 Ag1 174.0(7) . . . . ? C1 N1 C7 Ag1 -11.4(14) . . . . ? C7 N1 C8 C9 -1.4(11) . . . . ? C1 N1 C8 C9 -176.2(9) . . . . ? N1 C8 C9 N2 1.6(11) . . . . ? C7 N2 C9 C8 -1.3(11) . . . . ? C10 N2 C9 C8 178.9(9) . . . . ? C7 N2 C10 C11 -89.9(12) . . . . ? C9 N2 C10 C11 89.8(12) . . . . ? N2 C10 C11 C12 179.1(9) . . . . ? C10 C11 C12 C13A 84(2) . . . . ? C10 C11 C12 C13B 56.5(15) . . . . ? C13B C12 C13A C14A -29(5) . . . . ? C11 C12 C13A C14A -129(6) . . . . ? C13A C12 C13B C14B 10(4) . . . . ? C11 C12 C13B C14B 101.0(17) . . . . ? C16 N3 C15 N4 -0.9(10) . . . . ? C5 N3 C15 N4 -177.8(8) . . . . ? C16 N3 C15 Ag2 175.8(7) . . . . ? C5 N3 C15 Ag2 -1.1(13) . . . . ? C17 N4 C15 N3 -0.2(10) . . . . ? C18 N4 C15 N3 -178.2(9) . . . . ? C17 N4 C15 Ag2 -177.2(6) . . . . ? C18 N4 C15 Ag2 4.8(13) . . . . ? C15 N3 C16 C17 1.6(11) . . . . ? C5 N3 C16 C17 178.6(8) . . . . ? N3 C16 C17 N4 -1.6(11) . . . . ? C15 N4 C17 C16 1.2(11) . . . . ? C18 N4 C17 C16 179.3(9) . . . . ? C15 N4 C18 C19A 110.0(15) . . . . ? C17 N4 C18 C19A -67.8(16) . . . . ? C15 N4 C18 C19B 82.1(14) . . . . ? C17 N4 C18 C19B -95.7(13) . . . . ? N4 C18 C19A C20A -66(2) . . . . ? C19B C18 C19A C20A 15(2) . . . . ? C18 C19A C20A C21A -174(2) . . . . ? C19A C20A C21A C22A -82(8) . . . . ? N4 C18 C19B C20B 63(2) . . . . ? C19A C18 C19B C20B -47(3) . . . . ? C18 C19B C20B C21B -175.3(18) . . . . ? C19B C20B C21B C22B -17(4) . . . . ? _refine_diff_density_max 1.640 _refine_diff_density_min -1.096 _refine_diff_density_rms 0.245 _shelxl_version_number 2012-9 data_umcb15a _database_code_depnum_ccdc_archive 'CCDC 921155' _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H44 Ag4 I4 N8, 2(C H2 Cl2)' _chemical_formula_sum 'C42 H48 Ag4 Cl4 I4 N8' _chemical_formula_weight 1745.76 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' 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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_H-M_alt 'P b c n' _space_group_name_Hall '-P 2n 2ab' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 20.6181(12) _cell_length_b 12.8667(7) _cell_length_c 19.8917(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5277.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8707 _cell_measurement_theta_min 2.84 _cell_measurement_theta_max 23.27 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 2.197 _exptl_crystal_F_000 3296 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_absorpt_coefficient_mu 4.043 _shelx_estimated_absorpt_T_min 0.499 _shelx_estimated_absorpt_T_max 0.499 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5248 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details 'SADABS, Sheldrick, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'sealed tube' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method '\w and \f-scans' _diffrn_detector_area_resol_mean 8.33 _diffrn_reflns_number 31536 _diffrn_reflns_av_unetI/netI 0.0575 _diffrn_reflns_av_R_equivalents 0.0668 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.866 _diffrn_reflns_theta_max 26.433 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.974 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.974 _diffrn_reflns_point_group_measured_fraction_full 0.982 _reflns_number_total 5297 _reflns_number_gt 4069 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX-II v2012' _computing_cell_refinement 'Bruker SAINT v8.18C' _computing_data_reduction 'Bruker SAINT v8.18c' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+2.9797P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 5297 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0554 _refine_ls_R_factor_gt 0.0376 _refine_ls_wR_factor_ref 0.0835 _refine_ls_wR_factor_gt 0.0753 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.002 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.44702(2) 0.84640(3) 0.18789(2) 0.02979(12) Uani 1 1 d . . . . . I1 I 0.58418(2) 0.88582(2) 0.17498(2) 0.02321(11) Uani 1 1 d . . . . . N1 N 0.40111(19) 0.8988(3) 0.03585(19) 0.0215(9) Uani 1 1 d . . . . . C1 C 0.4566(2) 0.8513(4) 0.0051(2) 0.0205(11) Uani 1 1 d . . . . . C1S C 0.2332(3) 0.8019(4) -0.1522(2) 0.0456(16) Uani 1 1 d . . . . . H1SA H 0.1876 0.8025 -0.1678 0.055 Uiso 1 1 calc R U . . . H1SB H 0.2578 0.7540 -0.1817 0.055 Uiso 1 1 calc R U . . . Cl1 Cl 0.26570(7) 0.92756(11) -0.15947(7) 0.0449(4) Uani 1 1 d . . . . . Ag2 Ag 0.54241(2) 0.66738(3) 0.17890(2) 0.02910(12) Uani 1 1 d . . . . . I2 I 0.40166(2) 0.61048(2) 0.19424(2) 0.02291(10) Uani 1 1 d . . . . . N2 N 0.33242(19) 0.9563(3) 0.10809(18) 0.0219(9) Uani 1 1 d . . . . . C2 C 0.4843(2) 0.8995(4) -0.0506(2) 0.0258(12) Uani 1 1 d . . . . . H2A H 0.4671 0.9629 -0.0673 0.031 Uiso 1 1 calc R U . . . Cl2 Cl 0.23592(8) 0.75589(13) -0.06960(7) 0.0650(5) Uani 1 1 d . . . . . N3 N 0.55954(18) 0.6164(3) 0.01977(19) 0.0224(9) Uani 1 1 d . . . . . C3 C 0.5371(3) 0.8538(4) -0.0812(2) 0.0297(13) Uani 1 1 d . . . . . H3A H 0.5563 0.8868 -0.1190 0.036 Uiso 1 1 calc R U . . . N4 N 0.59864(18) 0.4950(3) 0.08079(19) 0.0228(9) Uani 1 1 d . . . . . C4 C 0.5622(2) 0.7620(4) -0.0583(2) 0.0275(12) Uani 1 1 d . . . . . H4A H 0.5987 0.7315 -0.0798 0.033 Uiso 1 1 calc R U . . . C5 C 0.5336(2) 0.7139(3) -0.0029(2) 0.0213(11) Uani 1 1 d . . . . . C6 C 0.4800(2) 0.7574(3) 0.0289(2) 0.0191(11) Uani 1 1 d . . . . . H6A H 0.4600 0.7237 0.0660 0.023 Uiso 1 1 calc R U . . . C7 C 0.3531(2) 0.9507(4) 0.0004(2) 0.0277(12) Uani 1 1 d . . . . . H7A H 0.3513 0.9602 -0.0469 0.033 Uiso 1 1 calc R U . . . C8 C 0.3100(2) 0.9845(4) 0.0453(2) 0.0289(13) Uani 1 1 d . . . . . H8A H 0.2711 1.0213 0.0359 0.035 Uiso 1 1 calc R U . . . C9 C 0.3883(2) 0.9022(3) 0.1039(2) 0.0200(11) Uani 1 1 d . . . . . C10 C 0.5691(2) 0.5886(4) 0.0857(2) 0.0211(11) Uani 1 1 d . . . . . C11 C 0.5814(2) 0.5394(4) -0.0235(2) 0.0269(12) Uani 1 1 d . . . . . H11A H 0.5792 0.5405 -0.0712 0.032 Uiso 1 1 calc R U . . . C12 C 0.6059(2) 0.4642(4) 0.0140(3) 0.0321(13) Uani 1 1 d . . . . . H12A H 0.6248 0.4013 -0.0015 0.039 Uiso 1 1 calc R U . . . C13 C 0.6186(2) 0.4332(4) 0.1392(2) 0.0285(12) Uani 1 1 d . . . . . H13A H 0.6323 0.4807 0.1757 0.034 Uiso 1 1 calc R U . . . H13B H 0.6566 0.3902 0.1267 0.034 Uiso 1 1 calc R U . . . C14 C 0.5656(2) 0.3629(4) 0.1652(3) 0.0329(14) Uani 1 1 d . . . . . H14A H 0.5269 0.4048 0.1766 0.039 Uiso 1 1 calc R U . . . H14B H 0.5532 0.3124 0.1299 0.039 Uiso 1 1 calc R U . . . C15 C 0.5886(2) 0.3060(4) 0.2262(3) 0.0341(13) Uani 1 1 d . . . . . H15A H 0.5991 0.3463 0.2648 0.041 Uiso 1 1 calc R U . . . C16 C 0.5955(3) 0.2047(4) 0.2308(3) 0.0434(15) Uani 1 1 d . . . . . H16A H 0.5855 0.1616 0.1934 0.052 Uiso 1 1 calc R U . . . H16B H 0.6104 0.1745 0.2716 0.052 Uiso 1 1 calc R U . . . C17 C 0.2977(2) 0.9728(4) 0.1711(2) 0.0255(12) Uani 1 1 d . . . . . H17A H 0.2649 1.0280 0.1645 0.031 Uiso 1 1 calc R U . . . H17B H 0.3287 0.9972 0.2057 0.031 Uiso 1 1 calc R U . . . C18 C 0.2647(2) 0.8766(4) 0.1959(2) 0.0298(13) Uani 1 1 d . . . . . H18A H 0.2383 0.8941 0.2359 0.036 Uiso 1 1 calc R U . . . H18B H 0.2980 0.8255 0.2098 0.036 Uiso 1 1 calc R U . . . C19 C 0.2214(2) 0.8278(4) 0.1432(3) 0.0351(14) Uani 1 1 d . . . . . H19A H 0.1817 0.8621 0.1334 0.042 Uiso 1 1 calc R U . . . C20 C 0.2340(2) 0.7425(4) 0.1101(3) 0.0366(14) Uani 1 1 d . . . . . H20A H 0.2731 0.7057 0.1184 0.044 Uiso 1 1 calc R U . . . H20B H 0.2039 0.7172 0.0778 0.044 Uiso 1 1 calc R U . . . 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 0.0280(3) 0.0380(3) 0.0234(2) -0.00024(18) -0.00209(17) 0.0082(2) I1 0.0239(2) 0.0228(2) 0.02287(18) 0.00441(14) -0.00259(14) -0.00259(15) N1 0.020(3) 0.022(2) 0.022(2) 0.0019(18) -0.0051(18) -0.0002(19) C1 0.017(3) 0.025(3) 0.020(2) -0.003(2) -0.003(2) 0.001(2) C1S 0.050(4) 0.052(4) 0.035(3) 0.001(3) -0.010(3) -0.011(3) Cl1 0.0420(10) 0.0465(9) 0.0461(8) 0.0079(7) -0.0085(7) -0.0024(8) Ag2 0.0347(3) 0.0269(2) 0.0257(2) -0.00253(17) -0.00480(17) 0.00706(19) I2 0.0254(2) 0.02149(19) 0.02185(18) -0.00079(13) -0.00140(14) -0.00172(15) N2 0.020(2) 0.017(2) 0.029(2) -0.0002(18) 0.0013(18) 0.0030(19) C2 0.035(4) 0.020(3) 0.023(3) 0.005(2) -0.002(2) -0.003(2) Cl2 0.0765(12) 0.0676(12) 0.0510(10) 0.0183(9) -0.0089(9) -0.0221(10) N3 0.019(3) 0.024(2) 0.025(2) -0.0014(19) 0.0007(18) -0.0027(19) C3 0.042(4) 0.027(3) 0.020(3) 0.003(2) 0.008(2) -0.014(3) N4 0.021(3) 0.014(2) 0.033(2) -0.0032(19) -0.0010(18) 0.0006(18) C4 0.032(3) 0.026(3) 0.025(3) -0.007(2) 0.008(2) -0.007(3) C5 0.020(3) 0.019(3) 0.025(3) -0.005(2) -0.009(2) 0.000(2) C6 0.018(3) 0.022(3) 0.017(2) -0.003(2) -0.002(2) -0.003(2) C7 0.028(3) 0.028(3) 0.027(3) 0.008(2) -0.011(2) 0.000(2) C8 0.029(4) 0.023(3) 0.035(3) 0.003(2) -0.010(2) 0.006(2) C9 0.022(3) 0.017(3) 0.022(3) -0.003(2) 0.001(2) -0.007(2) C10 0.013(3) 0.022(3) 0.028(3) 0.001(2) 0.001(2) -0.003(2) C11 0.027(3) 0.028(3) 0.025(3) -0.010(2) 0.007(2) -0.006(2) C12 0.030(3) 0.022(3) 0.044(3) -0.013(3) 0.002(3) -0.007(3) C13 0.018(3) 0.022(3) 0.046(3) -0.001(3) -0.005(2) 0.004(2) C14 0.027(4) 0.032(3) 0.040(3) 0.001(3) -0.008(3) 0.002(3) C15 0.033(3) 0.029(3) 0.040(3) 0.000(3) -0.004(3) 0.005(3) C16 0.047(4) 0.040(4) 0.043(3) 0.010(3) -0.003(3) 0.003(3) C17 0.022(3) 0.025(3) 0.029(3) -0.007(2) -0.001(2) 0.000(2) C18 0.019(3) 0.040(3) 0.031(3) -0.004(2) 0.002(2) -0.003(3) C19 0.016(3) 0.041(4) 0.049(3) 0.002(3) -0.001(3) -0.004(3) C20 0.027(3) 0.032(3) 0.051(3) -0.010(3) -0.006(3) -0.002(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 C9 2.185(5) . ? Ag1 I1 2.8482(5) 3_655 ? Ag1 I1 2.8846(5) . ? Ag1 Ag2 3.0341(6) . ? Ag1 I2 3.1789(5) . ? Ag1 Ag1 3.2985(8) 3_655 ? I1 Ag1 2.8481(5) 3_655 ? I1 Ag2 2.9406(5) . ? N1 C9 1.379(5) . ? N1 C7 1.386(5) . ? N1 C1 1.435(6) . ? C1 C6 1.385(6) . ? C1 C2 1.391(6) . ? C1S Cl2 1.748(5) . ? C1S Cl1 1.757(5) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? Ag2 C10 2.184(5) . ? Ag2 I2 2.8696(5) 3_655 ? Ag2 I2 3.0084(5) . ? Ag2 Ag2 3.3254(8) 3_655 ? I2 Ag2 2.8695(5) 3_655 ? N2 C9 1.349(5) . ? N2 C8 1.381(5) . ? N2 C17 1.459(5) . ? C2 C3 1.377(6) . ? C2 H2A 0.9500 . ? N3 C10 1.373(5) . ? N3 C11 1.388(5) . ? N3 C5 1.437(5) . ? C3 C4 1.368(6) . ? C3 H3A 0.9500 . ? N4 C10 1.353(5) . ? N4 C12 1.394(6) . ? N4 C13 1.467(5) . ? C4 C5 1.395(6) . ? C4 H4A 0.9500 . ? C5 C6 1.390(6) . ? C6 H6A 0.9500 . ? C7 C8 1.333(6) . ? C7 H7A 0.9500 . ? C8 H8A 0.9500 . ? C11 C12 1.322(6) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.510(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.494(6) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.315(7) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C16 H16B 0.9500 . ? C17 C18 1.496(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.513(6) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.305(6) . ? C19 H19A 0.9500 . ? C20 H20A 0.9500 . ? C20 H20B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 Ag1 I1 123.29(12) . 3_655 ? C9 Ag1 I1 114.65(12) . . ? I1 Ag1 I1 105.983(15) 3_655 . ? C9 Ag1 Ag2 124.31(12) . . ? I1 Ag1 Ag2 109.756(15) 3_655 . ? I1 Ag1 Ag2 59.518(13) . . ? C9 Ag1 I2 100.46(11) . . ? I1 Ag1 I2 93.758(14) 3_655 . ? I1 Ag1 I2 117.378(15) . . ? Ag2 Ag1 I2 57.865(13) . . ? C9 Ag1 Ag1 160.03(11) . 3_655 ? I1 Ag1 Ag1 55.396(12) 3_655 3_655 ? I1 Ag1 Ag1 54.358(13) . 3_655 ? Ag2 Ag1 Ag1 67.341(13) . 3_655 ? I2 Ag1 Ag1 99.503(9) . 3_655 ? Ag1 I1 Ag1 70.248(15) 3_655 . ? Ag1 I1 Ag2 74.825(13) 3_655 . ? Ag1 I1 Ag2 62.769(13) . . ? C9 N1 C7 110.3(4) . . ? C9 N1 C1 125.8(4) . . ? C7 N1 C1 123.9(4) . . ? C6 C1 C2 121.2(4) . . ? C6 C1 N1 120.2(4) . . ? C2 C1 N1 118.5(4) . . ? Cl2 C1S Cl1 112.1(3) . . ? Cl2 C1S H1SA 109.2 . . ? Cl1 C1S H1SA 109.2 . . ? Cl2 C1S H1SB 109.2 . . ? Cl1 C1S H1SB 109.2 . . ? H1SA C1S H1SB 107.9 . . ? C10 Ag2 I2 121.80(12) . 3_655 ? C10 Ag2 I1 110.32(12) . . ? I2 Ag2 I1 98.597(14) 3_655 . ? C10 Ag2 I2 102.49(12) . . ? I2 Ag2 I2 103.675(15) 3_655 . ? I1 Ag2 I2 121.188(15) . . ? C10 Ag2 Ag1 124.46(12) . . ? I2 Ag2 Ag1 113.730(15) 3_655 . ? I1 Ag2 Ag1 57.712(13) . . ? I2 Ag2 Ag1 63.482(14) . . ? C10 Ag2 Ag2 148.74(12) . 3_655 ? I2 Ag2 Ag2 57.542(12) 3_655 3_655 ? I1 Ag2 Ag2 100.171(9) . 3_655 ? I2 Ag2 Ag2 53.596(13) . 3_655 ? Ag1 Ag2 Ag2 66.986(13) . 3_655 ? Ag2 I2 Ag2 68.862(15) 3_655 . ? Ag2 I2 Ag1 70.916(12) 3_655 . ? Ag2 I2 Ag1 58.653(12) . . ? C9 N2 C8 111.5(4) . . ? C9 N2 C17 123.2(4) . . ? C8 N2 C17 125.1(4) . . ? C3 C2 C1 119.1(4) . . ? C3 C2 H2A 120.5 . . ? C1 C2 H2A 120.5 . . ? C10 N3 C11 111.1(4) . . ? C10 N3 C5 125.5(4) . . ? C11 N3 C5 123.4(4) . . ? C4 C3 C2 121.3(4) . . ? C4 C3 H3A 119.3 . . ? C2 C3 H3A 119.3 . . ? C10 N4 C12 111.7(4) . . ? C10 N4 C13 123.5(4) . . ? C12 N4 C13 124.8(4) . . ? C3 C4 C5 119.1(5) . . ? C3 C4 H4A 120.5 . . ? C5 C4 H4A 120.5 . . ? C6 C5 C4 121.1(4) . . ? C6 C5 N3 120.3(4) . . ? C4 C5 N3 118.5(4) . . ? C1 C6 C5 118.2(4) . . ? C1 C6 H6A 120.9 . . ? C5 C6 H6A 120.9 . . ? C8 C7 N1 107.0(4) . . ? C8 C7 H7A 126.5 . . ? N1 C7 H7A 126.5 . . ? C7 C8 N2 107.2(4) . . ? C7 C8 H8A 126.4 . . ? N2 C8 H8A 126.4 . . ? N2 C9 N1 103.9(4) . . ? N2 C9 Ag1 126.5(3) . . ? N1 C9 Ag1 129.4(3) . . ? N4 C10 N3 103.2(4) . . ? N4 C10 Ag2 126.0(3) . . ? N3 C10 Ag2 130.8(3) . . ? C12 C11 N3 107.2(4) . . ? C12 C11 H11A 126.4 . . ? N3 C11 H11A 126.4 . . ? C11 C12 N4 106.8(4) . . ? C11 C12 H12A 126.6 . . ? N4 C12 H12A 126.6 . . ? N4 C13 C14 113.1(4) . . ? N4 C13 H13A 109.0 . . ? C14 C13 H13A 109.0 . . ? N4 C13 H13B 109.0 . . ? C14 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? C15 C14 C13 110.0(4) . . ? C15 C14 H14A 109.7 . . ? C13 C14 H14A 109.7 . . ? C15 C14 H14B 109.7 . . ? C13 C14 H14B 109.7 . . ? H14A C14 H14B 108.2 . . ? C16 C15 C14 125.2(5) . . ? C16 C15 H15A 117.4 . . ? C14 C15 H15A 117.4 . . ? C15 C16 H16A 120.0 . . ? C15 C16 H16B 120.0 . . ? H16A C16 H16B 120.0 . . ? N2 C17 C18 112.7(4) . . ? N2 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? N2 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? C17 C18 C19 112.6(4) . . ? C17 C18 H18A 109.1 . . ? C19 C18 H18A 109.1 . . ? C17 C18 H18B 109.1 . . ? C19 C18 H18B 109.1 . . ? H18A C18 H18B 107.8 . . ? C20 C19 C18 125.6(5) . . ? C20 C19 H19A 117.2 . . ? C18 C19 H19A 117.2 . . ? C19 C20 H20A 120.0 . . ? C19 C20 H20B 120.0 . . ? H20A C20 H20B 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 N1 C1 C6 40.2(6) . . . . ? C7 N1 C1 C6 -141.6(4) . . . . ? C9 N1 C1 C2 -142.5(4) . . . . ? C7 N1 C1 C2 35.7(6) . . . . ? C6 C1 C2 C3 -1.8(7) . . . . ? N1 C1 C2 C3 -179.0(4) . . . . ? C1 C2 C3 C4 0.5(7) . . . . ? C2 C3 C4 C5 0.2(7) . . . . ? C3 C4 C5 C6 0.3(7) . . . . ? C3 C4 C5 N3 178.6(4) . . . . ? C10 N3 C5 C6 -43.7(6) . . . . ? C11 N3 C5 C6 139.7(4) . . . . ? C10 N3 C5 C4 138.0(4) . . . . ? C11 N3 C5 C4 -38.6(6) . . . . ? C2 C1 C6 C5 2.2(6) . . . . ? N1 C1 C6 C5 179.4(4) . . . . ? C4 C5 C6 C1 -1.4(6) . . . . ? N3 C5 C6 C1 -179.7(4) . . . . ? C9 N1 C7 C8 -1.2(5) . . . . ? C1 N1 C7 C8 -179.7(4) . . . . ? N1 C7 C8 N2 1.7(5) . . . . ? C9 N2 C8 C7 -1.7(5) . . . . ? C17 N2 C8 C7 -176.0(4) . . . . ? C8 N2 C9 N1 1.0(5) . . . . ? C17 N2 C9 N1 175.4(4) . . . . ? C8 N2 C9 Ag1 176.4(3) . . . . ? C17 N2 C9 Ag1 -9.2(6) . . . . ? C7 N1 C9 N2 0.1(5) . . . . ? C1 N1 C9 N2 178.6(4) . . . . ? C7 N1 C9 Ag1 -175.2(3) . . . . ? C1 N1 C9 Ag1 3.3(6) . . . . ? C12 N4 C10 N3 -1.4(5) . . . . ? C13 N4 C10 N3 -179.8(4) . . . . ? C12 N4 C10 Ag2 176.9(3) . . . . ? C13 N4 C10 Ag2 -1.5(6) . . . . ? C11 N3 C10 N4 1.6(5) . . . . ? C5 N3 C10 N4 -175.4(4) . . . . ? C11 N3 C10 Ag2 -176.6(3) . . . . ? C5 N3 C10 Ag2 6.5(7) . . . . ? C10 N3 C11 C12 -1.2(5) . . . . ? C5 N3 C11 C12 175.8(4) . . . . ? N3 C11 C12 N4 0.3(5) . . . . ? C10 N4 C12 C11 0.7(5) . . . . ? C13 N4 C12 C11 179.1(4) . . . . ? C10 N4 C13 C14 87.4(5) . . . . ? C12 N4 C13 C14 -90.7(5) . . . . ? N4 C13 C14 C15 -177.6(4) . . . . ? C13 C14 C15 C16 -116.5(6) . . . . ? C9 N2 C17 C18 -72.8(5) . . . . ? C8 N2 C17 C18 100.9(5) . . . . ? N2 C17 C18 C19 -52.9(6) . . . . ? C17 C18 C19 C20 106.7(6) . . . . ? _refine_diff_density_max 0.738 _refine_diff_density_min -1.057 _refine_diff_density_rms 0.184 _shelxl_version_number 2012-9