# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Dr Tapan Paine' _publ_contact_author_email ictkp@iacs.res.in _publ_author_name T.Paine # Attachment '- Isomer1a.cif' data_ph20 _database_code_depnum_ccdc_archive 'CCDC 794247' #TrackingRef '- Isomer1a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C40H36Ag2N8,C20H18AgN4,3(ClO4),2(C2H3N),O _chemical_formula_sum 'C64 H62 Ag3 Cl3 N14 O13' _chemical_formula_weight 1665.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'Pc ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 13.8187(8) _cell_length_b 19.7414(12) _cell_length_c 13.2414(7) _cell_angle_alpha 90.00 _cell_angle_beta 109.4690(10) _cell_angle_gamma 90.00 _cell_volume 3405.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 2611 _cell_measurement_theta_min 2.59 _cell_measurement_theta_max 18.59 _exptl_crystal_description Rhombic _exptl_crystal_colour Golden _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.624 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 1.044 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.7446 _exptl_absorpt_correction_T_max 0.8591 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 'CCD area detector' _diffrn_measurement_method 'PHI SCAN' _diffrn_detector_area_resol_mean 3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19520 _diffrn_reflns_av_R_equivalents 0.0671 _diffrn_reflns_av_sigmaI/netI 0.0672 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.03 _diffrn_reflns_theta_max 19.93 _reflns_number_total 6146 _reflns_number_gt 4941 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'MERCURY 2.3' _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^)+(0.0574P)^2^+0.1840P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.38(4) _refine_ls_number_reflns 6146 _refine_ls_number_parameters 868 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.1081 _refine_ls_wR_factor_gt 0.0987 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.51007(7) -0.21734(5) 0.32739(7) 0.0466(4) Uani 1 1 d . . . Ag2 Ag 0.49543(7) 0.21729(5) 0.17162(7) 0.0450(4) Uani 1 1 d . . . Ag3 Ag 0.98819(9) 0.43347(6) 1.04779(10) 0.0660(4) Uani 1 1 d . . . Cl1 Cl 0.5340(3) 0.45435(18) 0.1619(3) 0.0499(10) Uani 1 1 d . . . Cl2 Cl 0.9987(4) 0.72333(16) 0.0090(4) 0.0481(9) Uani 1 1 d . . . Cl3 Cl 1.0021(3) 0.05443(14) 1.0007(3) 0.0464(7) Uiso 1 1 d . . . N1 N 0.6456(9) -0.2558(6) 0.4652(9) 0.035(3) Uani 1 1 d . . . N2 N 0.6526(9) -0.1560(5) 0.3264(9) 0.031(3) Uani 1 1 d . . . N3 N 0.3515(9) 0.1539(6) 0.1762(10) 0.040(3) Uani 1 1 d . . . N4 N 0.3521(9) 0.2520(7) 0.0285(9) 0.043(3) Uani 1 1 d . . . N5 N 0.6371(8) 0.1443(6) 0.1648(9) 0.033(3) Uani 1 1 d . . . N6 N 0.6363(9) 0.2476(6) 0.3096(8) 0.036(3) Uani 1 1 d . . . N7 N 0.3683(9) -0.1462(6) 0.3344(10) 0.038(3) Uani 1 1 d . . . N8 N 0.3706(9) -0.2489(6) 0.1924(9) 0.039(3) Uani 1 1 d . . . N9 N 1.1164(9) 0.3715(7) 1.1829(11) 0.058(3) Uani 1 1 d . . . N10 N 1.1462(10) 0.4679(7) 1.0430(10) 0.060(4) Uani 1 1 d . . . N11 N 0.8681(8) 0.3696(6) 0.9022(9) 0.047(3) Uani 1 1 d . . . N12 N 0.8275(9) 0.4780(6) 1.0111(10) 0.051(3) Uani 1 1 d . . . N13 N 0.7431(11) 0.8783(7) 0.0335(11) 0.061(4) Uani 1 1 d . . . N14 N 0.2622(10) 0.8786(7) 0.9670(10) 0.055(4) Uani 1 1 d . . . C1 C 0.6493(13) -0.3026(9) 0.5370(14) 0.054(5) Uani 1 1 d . . . H1 H 0.5903 -0.3282 0.5267 0.065 Uiso 1 1 calc R . . C2 C 0.7361(14) -0.3176(9) 0.6298(12) 0.052(5) Uani 1 1 d . . . H2 H 0.7349 -0.3491 0.6816 0.063 Uiso 1 1 calc R . . C3 C 0.8212(13) -0.2802(10) 0.6337(16) 0.063(6) Uani 1 1 d . . . H3 H 0.8822 -0.2900 0.6884 0.076 Uiso 1 1 calc R . . C4 C 0.8234(13) -0.2319(9) 0.5668(12) 0.052(5) Uani 1 1 d . . . H4 H 0.8822 -0.2061 0.5771 0.063 Uiso 1 1 calc R . . C5 C 0.7350(12) -0.2206(7) 0.4799(13) 0.040(4) Uani 1 1 d . . . C6 C 0.7344(12) -0.1683(7) 0.4039(13) 0.043(4) Uani 1 1 d . . . H6 H 0.7936 -0.1435 0.4116 0.052 Uiso 1 1 calc R . . C7 C 0.6599(11) -0.1021(7) 0.2534(11) 0.043(4) Uani 1 1 d . . . H7A H 0.6492 -0.1208 0.1827 0.052 Uiso 1 1 calc R . . H7B H 0.7278 -0.0819 0.2790 0.052 Uiso 1 1 calc R . . C8 C 0.5785(11) -0.0482(7) 0.2473(11) 0.035(4) Uani 1 1 d . . . C9 C 0.6041(12) 0.0027(7) 0.3268(10) 0.036(4) Uani 1 1 d . . . H9 H 0.6696 0.0044 0.3773 0.043 Uiso 1 1 calc R . . C10 C 0.5303(11) 0.0505(7) 0.3288(12) 0.045(4) Uani 1 1 d . . . H10 H 0.5473 0.0844 0.3805 0.053 Uiso 1 1 calc R . . C11 C 0.4312(9) 0.0479(6) 0.2542(10) 0.027(3) Uani 1 1 d . . . C12 C 0.4111(11) -0.0036(8) 0.1794(11) 0.039(4) Uani 1 1 d . . . H12 H 0.3464 -0.0063 0.1275 0.047 Uiso 1 1 calc R . . C13 C 0.4827(12) -0.0499(7) 0.1793(11) 0.034(4) Uani 1 1 d . . . H13 H 0.4643 -0.0848 0.1294 0.041 Uiso 1 1 calc R . . C14 C 0.3543(10) 0.0992(7) 0.2554(11) 0.039(4) Uani 1 1 d . . . H14A H 0.3716 0.1185 0.3265 0.047 Uiso 1 1 calc R . . H14B H 0.2872 0.0782 0.2374 0.047 Uiso 1 1 calc R . . C15 C 0.2717(11) 0.1663(7) 0.1000(12) 0.034(4) Uani 1 1 d . . . H15 H 0.2131 0.1413 0.0942 0.041 Uiso 1 1 calc R . . C16 C 0.2655(12) 0.2190(7) 0.0182(11) 0.032(4) Uani 1 1 d . . . C17 C 0.1780(11) 0.2290(8) -0.0656(14) 0.051(5) Uani 1 1 d . . . H17 H 0.1199 0.2037 -0.0702 0.062 Uiso 1 1 calc R . . C18 C 0.1733(14) 0.2774(8) -0.1468(12) 0.056(5) Uani 1 1 d . . . H18 H 0.1151 0.2842 -0.2064 0.068 Uiso 1 1 calc R . . C19 C 0.2625(14) 0.3132(8) -0.1289(12) 0.048(4) Uani 1 1 d . . . H19 H 0.2640 0.3481 -0.1754 0.057 Uiso 1 1 calc R . . C20 C 0.3476(13) 0.2992(8) -0.0463(14) 0.045(4) Uani 1 1 d . . . H20 H 0.4069 0.3235 -0.0404 0.054 Uiso 1 1 calc R . . C21 C 0.6439(12) 0.0952(9) 0.0997(13) 0.050(5) Uani 1 1 d . . . H21 H 0.5893 0.0887 0.0365 0.060 Uiso 1 1 calc R . . C22 C 0.7273(13) 0.0534(7) 0.1208(13) 0.049(4) Uani 1 1 d . . . H22 H 0.7290 0.0197 0.0724 0.059 Uiso 1 1 calc R . . C23 C 0.8076(11) 0.0616(8) 0.2131(13) 0.046(4) Uani 1 1 d . . . H23 H 0.8648 0.0336 0.2280 0.055 Uiso 1 1 calc R . . C24 C 0.8041(9) 0.1099(7) 0.2822(11) 0.036(4) Uani 1 1 d . . . H24 H 0.8572 0.1154 0.3469 0.044 Uiso 1 1 calc R . . C25 C 0.7178(12) 0.1521(7) 0.2539(12) 0.036(4) Uani 1 1 d . . . C26 C 0.7155(12) 0.2086(8) 0.3267(12) 0.038(4) Uani 1 1 d . . . H26 H 0.7729 0.2163 0.3868 0.046 Uiso 1 1 calc R . . C27 C 0.6470(11) 0.3045(7) 0.3835(11) 0.041(4) Uani 1 1 d . . . H27A H 0.6401 0.3465 0.3438 0.049 Uiso 1 1 calc R . . H27B H 0.7153 0.3035 0.4364 0.049 Uiso 1 1 calc R . . C28 C 0.5696(9) 0.3039(8) 0.4404(11) 0.034(4) Uani 1 1 d . . . C29 C 0.5280(11) 0.3621(8) 0.4645(11) 0.046(4) Uani 1 1 d . . . H29 H 0.5441 0.4026 0.4380 0.056 Uiso 1 1 calc R . . C30 C 0.4641(10) 0.3652(7) 0.5248(10) 0.034(4) Uani 1 1 d . . . H30 H 0.4399 0.4064 0.5403 0.040 Uiso 1 1 calc R . . C31 C 0.4368(11) 0.3042(8) 0.5619(10) 0.037(4) Uani 1 1 d . . . C32 C 0.4750(12) 0.2462(7) 0.5371(12) 0.035(4) Uani 1 1 d . . . H32 H 0.4560 0.2060 0.5618 0.042 Uiso 1 1 calc R . . C33 C 0.5406(11) 0.2419(7) 0.4774(10) 0.034(4) Uani 1 1 d . . . H33 H 0.5645 0.2004 0.4623 0.041 Uiso 1 1 calc R . . C34 C 0.3635(11) 0.3070(7) 0.6238(12) 0.042(4) Uani 1 1 d . . . H34A H 0.3771 0.3477 0.6673 0.050 Uiso 1 1 calc R . . H34B H 0.2941 0.3102 0.5737 0.050 Uiso 1 1 calc R . . C35 C 0.3617(11) -0.0960(8) 0.3990(11) 0.038(4) Uani 1 1 d . . . H35 H 0.4162 -0.0903 0.4624 0.046 Uiso 1 1 calc R . . C36 C 0.2788(12) -0.0513(8) 0.3786(12) 0.049(4) Uani 1 1 d . . . H36 H 0.2770 -0.0174 0.4267 0.059 Uiso 1 1 calc R . . C37 C 0.2014(11) -0.0602(8) 0.2846(12) 0.050(4) Uani 1 1 d . . . H37 H 0.1453 -0.0310 0.2665 0.060 Uiso 1 1 calc R . . C38 C 0.2043(12) -0.1124(8) 0.2141(11) 0.047(4) Uani 1 1 d . . . H38 H 0.1510 -0.1186 0.1497 0.057 Uiso 1 1 calc R . . C39 C 0.2882(11) -0.1541(8) 0.2432(12) 0.040(4) Uani 1 1 d . . . C40 C 0.2931(12) -0.2129(7) 0.1751(11) 0.035(4) Uani 1 1 d . . . H40 H 0.2354 -0.2232 0.1167 0.042 Uiso 1 1 calc R . . C41 C 1.1074(12) 0.3304(8) 1.2547(14) 0.067(5) Uani 1 1 d . . . H41 H 1.0440 0.3279 1.2647 0.080 Uiso 1 1 calc R . . C42 C 1.1867(14) 0.2893(8) 1.3188(13) 0.068(5) Uani 1 1 d . . . H42 H 1.1770 0.2612 1.3710 0.082 Uiso 1 1 calc R . . C43 C 1.2760(14) 0.2918(10) 1.3023(14) 0.069(5) Uani 1 1 d . . . H43 H 1.3287 0.2628 1.3400 0.083 Uiso 1 1 calc R . . C44 C 1.2918(11) 0.3369(9) 1.2302(13) 0.059(5) Uani 1 1 d . . . H44 H 1.3554 0.3403 1.2210 0.071 Uiso 1 1 calc R . . C45 C 1.2093(12) 0.3773(7) 1.1712(10) 0.042(4) Uani 1 1 d . . . C46 C 1.2223(13) 0.4267(11) 1.0959(14) 0.079(6) Uani 1 1 d . . . H46 H 1.2850 0.4297 1.0843 0.095 Uiso 1 1 calc R . . C47 C 1.1577(13) 0.5159(10) 0.9617(12) 0.081(6) Uani 1 1 d . . . H47A H 1.1582 0.5622 0.9862 0.098 Uiso 1 1 calc R . . H47B H 1.2214 0.5074 0.9479 0.098 Uiso 1 1 calc R . . C48 C 1.0689(12) 0.5043(9) 0.8640(12) 0.056(4) Uani 1 1 d . . . C49 C 0.9746(13) 0.5347(7) 0.8518(12) 0.049(4) Uani 1 1 d . . . H49 H 0.9689 0.5653 0.9030 0.059 Uiso 1 1 calc R . . C50 C 0.8925(12) 0.5202(7) 0.7668(12) 0.047(4) Uani 1 1 d . . . H50 H 0.8298 0.5401 0.7608 0.056 Uiso 1 1 calc R . . C51 C 0.8981(10) 0.4755(7) 0.6859(10) 0.043(4) Uani 1 1 d . . . C52 C 0.9940(12) 0.4442(6) 0.6981(11) 0.046(4) Uani 1 1 d . . . H52 H 1.0013 0.4137 0.6476 0.055 Uiso 1 1 calc R . . C53 C 1.0762(11) 0.4610(8) 0.7884(13) 0.063(4) Uani 1 1 d . . . H53 H 1.1397 0.4413 0.7971 0.076 Uiso 1 1 calc R . . C54 C 0.8877(12) 0.3223(8) 0.8390(13) 0.056(4) Uani 1 1 d . . . H54 H 0.9543 0.3056 0.8565 0.067 Uiso 1 1 calc R . . C55 C 0.8123(13) 0.2969(7) 0.7478(12) 0.051(4) Uani 1 1 d . . . H55 H 0.8289 0.2653 0.7041 0.061 Uiso 1 1 calc R . . C56 C 0.7141(14) 0.3195(8) 0.7244(13) 0.053(4) Uani 1 1 d . . . H56 H 0.6614 0.3023 0.6663 0.064 Uiso 1 1 calc R . . C57 C 0.6948(11) 0.3692(8) 0.7899(12) 0.051(4) Uani 1 1 d . . . H57 H 0.6286 0.3860 0.7747 0.062 Uiso 1 1 calc R . . C58 C 0.7725(11) 0.3936(7) 0.8766(10) 0.039(4) Uani 1 1 d . . . C59 C 0.7538(11) 0.4482(7) 0.9442(12) 0.042(4) Uani 1 1 d . . . H59 H 0.6869 0.4606 0.9369 0.050 Uiso 1 1 calc R . . C60 C 0.8122(11) 0.5307(8) 1.0836(10) 0.056(4) Uani 1 1 d . . . H60A H 0.7471 0.5240 1.0951 0.067 Uiso 1 1 calc R . . H60B H 0.8123 0.5753 1.0528 0.067 Uiso 1 1 calc R . . C61 C 0.8238(14) 0.8821(8) 0.0893(15) 0.052(5) Uani 1 1 d . . . C62 C 0.9291(12) 0.8853(8) 0.1640(13) 0.074(5) Uani 1 1 d . . . H62A H 0.9539 0.9310 0.1679 0.111 Uiso 1 1 calc R . . H62B H 0.9721 0.8560 0.1395 0.111 Uiso 1 1 calc R . . H62C H 0.9304 0.8710 0.2338 0.111 Uiso 1 1 calc R . . C63 C 0.1822(14) 0.8818(8) 0.9092(12) 0.040(4) Uani 1 1 d . . . C64 C 0.0768(12) 0.8917(9) 0.8367(14) 0.084(6) Uani 1 1 d . . . H64A H 0.0421 0.9232 0.8681 0.127 Uiso 1 1 calc R . . H64B H 0.0411 0.8492 0.8249 0.127 Uiso 1 1 calc R . . H64C H 0.0781 0.9093 0.7695 0.127 Uiso 1 1 calc R . . O1 O 0.4992(7) 0.3853(4) 0.1548(7) 0.064(3) Uani 1 1 d . . . O2 O 0.6264(8) 0.4611(5) 0.2520(9) 0.093(4) Uani 1 1 d . . . O3 O 0.5542(8) 0.4703(5) 0.0647(8) 0.079(3) Uani 1 1 d . . . O4 O 0.4585(8) 0.4994(5) 0.1749(8) 0.081(3) Uani 1 1 d . . . O5 O 1.0846(7) 0.6803(5) 0.0514(9) 0.079(3) Uani 1 1 d . . . O6 O 1.0276(11) 0.7906(5) 0.0067(12) 0.116(5) Uani 1 1 d . . . O7 O 0.9417(13) 0.7040(9) -0.0885(14) 0.199(11) Uani 1 1 d . . . O8 O 0.9412(11) 0.7224(6) 0.0776(11) 0.132(6) Uani 1 1 d . . . O9A O 1.062(3) 0.0300(15) 1.094(2) 0.118(10) Uiso 0.51 1 d P . . O9B O 0.977(3) 0.0282(18) 1.088(3) 0.165(14) Uiso 0.49 1 d P . . O10A O 0.895(2) 0.0287(14) 0.984(2) 0.094(9) Uiso 0.46 1 d P . . O10B O 0.9267(19) 0.0219(12) 0.922(2) 0.105(8) Uiso 0.54 1 d P . . O11A O 1.0013(11) 0.1244(6) 1.0225(11) 0.058(4) Uiso 0.72 1 d P . . O11B O 0.991(3) 0.1152(19) 0.942(3) 0.071(11) Uiso 0.28 1 d P . . O12A O 1.030(3) 0.0413(17) 0.911(3) 0.128(11) Uiso 0.43 1 d P . . O12B O 1.1049(16) 0.0256(11) 1.0186(17) 0.092(7) Uiso 0.57 1 d P . . O13 O 0.4281(14) 0.4368(10) 0.8514(10) 0.191(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0323(7) 0.0589(9) 0.0438(8) 0.0058(6) 0.0063(6) 0.0025(6) Ag2 0.0346(7) 0.0500(9) 0.0464(8) 0.0028(6) 0.0082(6) 0.0032(6) Ag3 0.0414(7) 0.0778(8) 0.0654(8) -0.0013(7) 0.0001(5) 0.0127(7) Cl1 0.059(3) 0.045(2) 0.052(2) 0.0044(18) 0.026(2) 0.001(2) Cl2 0.041(2) 0.046(2) 0.051(3) -0.003(2) 0.0080(18) 0.000(2) N1 0.047(9) 0.034(8) 0.026(7) 0.001(7) 0.014(6) -0.003(7) N2 0.038(8) 0.022(7) 0.030(7) 0.013(6) 0.007(6) 0.019(6) N3 0.039(9) 0.045(9) 0.038(8) 0.001(7) 0.015(7) -0.004(7) N4 0.030(9) 0.046(9) 0.047(9) -0.001(8) 0.007(6) 0.001(7) N5 0.029(8) 0.039(8) 0.022(7) -0.007(6) -0.005(6) 0.009(6) N6 0.050(9) 0.038(8) 0.033(8) 0.001(7) 0.032(7) -0.015(7) N7 0.045(9) 0.040(9) 0.034(8) 0.002(7) 0.022(8) -0.009(6) N8 0.030(8) 0.044(9) 0.044(8) 0.006(7) 0.014(6) 0.012(7) N9 0.024(8) 0.063(10) 0.077(10) 0.001(8) 0.003(7) 0.013(6) N10 0.044(8) 0.079(10) 0.052(8) -0.016(7) 0.008(7) -0.023(8) N11 0.029(8) 0.060(8) 0.047(8) 0.000(7) 0.007(6) 0.010(6) N12 0.032(8) 0.057(9) 0.055(9) -0.006(7) 0.003(7) 0.001(7) N13 0.048(10) 0.070(11) 0.070(10) -0.004(8) 0.025(9) -0.007(9) N14 0.050(9) 0.067(10) 0.050(9) 0.005(8) 0.021(8) -0.002(8) C1 0.054(13) 0.063(12) 0.051(12) -0.016(10) 0.025(11) -0.012(10) C2 0.064(13) 0.064(13) 0.037(11) 0.017(9) 0.027(10) 0.042(11) C3 0.018(11) 0.097(17) 0.065(14) -0.031(12) 0.001(9) 0.008(10) C4 0.081(16) 0.062(13) 0.027(10) 0.013(9) 0.036(11) 0.006(10) C5 0.025(11) 0.042(12) 0.044(12) -0.005(8) -0.001(9) 0.004(8) C6 0.051(12) 0.027(10) 0.069(13) 0.013(9) 0.043(11) 0.006(8) C7 0.039(10) 0.041(10) 0.046(10) 0.011(8) 0.009(8) 0.019(8) C8 0.034(9) 0.047(12) 0.028(9) 0.011(8) 0.015(8) -0.008(8) C9 0.058(11) 0.029(10) 0.020(9) -0.007(7) 0.011(8) -0.021(8) C10 0.056(12) 0.021(10) 0.056(10) -0.003(8) 0.018(10) -0.002(9) C11 0.018(8) 0.025(10) 0.031(8) 0.012(7) -0.003(7) 0.017(7) C12 0.032(10) 0.051(11) 0.029(9) 0.011(8) 0.003(7) 0.007(9) C13 0.049(11) 0.030(10) 0.033(9) 0.002(8) 0.025(9) -0.002(9) C14 0.036(10) 0.041(10) 0.041(10) 0.005(8) 0.012(8) -0.017(8) C15 0.029(10) 0.039(11) 0.035(9) -0.009(8) 0.013(8) -0.004(8) C16 0.027(11) 0.043(11) 0.027(10) -0.006(8) 0.011(9) 0.013(8) C17 0.020(11) 0.056(12) 0.075(13) 0.004(10) 0.013(10) 0.013(8) C18 0.046(12) 0.073(13) 0.040(11) 0.035(9) 0.002(8) 0.026(10) C19 0.054(12) 0.055(12) 0.039(11) 0.019(8) 0.023(10) 0.016(11) C20 0.043(12) 0.043(11) 0.054(12) 0.010(9) 0.021(10) 0.005(8) C21 0.062(13) 0.047(12) 0.049(11) 0.002(10) 0.029(10) -0.006(10) C22 0.046(11) 0.032(11) 0.075(13) -0.009(9) 0.028(10) 0.002(9) C23 0.038(10) 0.035(11) 0.066(12) -0.013(9) 0.017(10) 0.008(8) C24 0.010(8) 0.038(10) 0.055(11) 0.005(9) 0.004(7) 0.014(8) C25 0.057(12) 0.012(9) 0.053(12) -0.004(8) 0.037(11) -0.012(8) C26 0.033(11) 0.044(12) 0.041(11) 0.022(9) 0.016(9) 0.002(9) C27 0.052(11) 0.034(10) 0.033(10) -0.010(8) 0.009(8) -0.008(8) C28 0.014(8) 0.035(11) 0.050(10) -0.005(8) 0.008(8) 0.006(7) C29 0.048(10) 0.053(12) 0.044(10) 0.004(8) 0.024(9) -0.010(9) C30 0.027(9) 0.022(9) 0.048(10) -0.004(7) 0.007(8) 0.001(6) C31 0.051(10) 0.035(11) 0.024(9) 0.007(8) 0.010(8) 0.007(9) C32 0.041(10) 0.033(10) 0.034(9) 0.007(8) 0.016(8) -0.009(9) C33 0.040(10) 0.026(10) 0.039(9) -0.001(7) 0.018(8) -0.002(7) C34 0.038(10) 0.034(10) 0.058(11) -0.005(8) 0.023(9) 0.000(8) C35 0.031(10) 0.040(11) 0.035(10) -0.004(9) 0.000(8) -0.010(8) C36 0.063(12) 0.060(13) 0.037(11) 0.002(8) 0.032(10) 0.011(10) C37 0.042(10) 0.054(12) 0.053(11) 0.010(10) 0.013(9) 0.005(9) C38 0.060(12) 0.053(12) 0.036(10) 0.000(9) 0.025(8) 0.007(10) C39 0.028(10) 0.059(12) 0.033(11) 0.007(9) 0.011(9) 0.009(9) C40 0.028(11) 0.049(11) 0.028(10) -0.009(8) 0.010(8) -0.012(8) C41 0.048(12) 0.063(12) 0.082(13) 0.017(10) 0.012(10) -0.022(10) C42 0.064(13) 0.064(12) 0.062(12) 0.010(9) 0.001(11) -0.001(10) C43 0.060(14) 0.095(15) 0.050(11) 0.008(10) 0.014(10) 0.036(10) C44 0.031(10) 0.096(15) 0.042(11) -0.007(10) 0.000(9) 0.028(10) C45 0.054(12) 0.051(10) 0.019(8) -0.014(7) 0.008(9) 0.005(9) C46 0.040(11) 0.116(18) 0.067(13) -0.008(13) -0.001(10) -0.003(11) C47 0.094(15) 0.095(15) 0.050(12) 0.019(11) 0.017(11) -0.015(12) C48 0.041(11) 0.068(12) 0.048(11) 0.004(10) 0.000(9) -0.016(9) C49 0.063(12) 0.039(10) 0.047(11) 0.002(8) 0.019(10) 0.000(9) C50 0.059(11) 0.051(10) 0.042(10) 0.017(8) 0.032(10) 0.013(8) C51 0.053(11) 0.038(9) 0.033(9) 0.010(8) 0.006(8) -0.006(8) C52 0.063(11) 0.028(9) 0.040(10) 0.000(7) 0.007(9) 0.010(8) C53 0.047(11) 0.069(12) 0.055(12) 0.005(10) -0.008(9) 0.029(8) C54 0.059(11) 0.051(11) 0.082(13) -0.015(10) 0.057(11) -0.004(9) C55 0.063(12) 0.052(10) 0.040(10) -0.023(8) 0.020(9) -0.021(9) C56 0.056(13) 0.050(12) 0.051(12) 0.003(9) 0.015(10) -0.001(9) C57 0.046(10) 0.063(12) 0.044(10) 0.004(9) 0.014(9) -0.007(8) C58 0.048(11) 0.051(10) 0.021(9) 0.016(8) 0.018(9) 0.006(9) C59 0.030(9) 0.037(9) 0.056(11) 0.016(8) 0.012(9) 0.008(7) C60 0.076(12) 0.056(10) 0.032(9) -0.012(8) 0.012(9) 0.014(9) C61 0.050(13) 0.035(11) 0.089(15) -0.020(10) 0.046(12) -0.003(10) C62 0.059(12) 0.062(12) 0.093(14) -0.032(10) 0.014(11) -0.009(10) C63 0.052(12) 0.044(10) 0.031(10) 0.003(8) 0.025(9) 0.005(9) C64 0.059(13) 0.087(15) 0.104(15) 0.004(11) 0.023(12) -0.015(10) O1 0.083(7) 0.045(6) 0.066(7) -0.006(5) 0.028(5) -0.019(5) O2 0.080(8) 0.070(8) 0.096(9) 0.015(6) -0.014(7) -0.017(6) O3 0.110(8) 0.087(8) 0.063(7) 0.016(6) 0.060(6) 0.014(6) O4 0.098(8) 0.058(7) 0.114(8) 0.014(6) 0.072(7) 0.023(6) O5 0.038(7) 0.060(7) 0.121(9) 0.007(7) 0.002(6) 0.004(6) O6 0.155(14) 0.047(7) 0.148(11) -0.002(8) 0.053(10) -0.016(8) O7 0.154(16) 0.189(17) 0.157(15) -0.110(14) -0.076(13) 0.108(13) O8 0.192(15) 0.105(10) 0.165(13) 0.062(9) 0.149(13) 0.060(10) O13 0.26(2) 0.221(18) 0.058(9) 0.016(10) 0.006(10) -0.146(17) _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 N8 2.237(12) . ? Ag1 N1 2.267(12) . ? Ag1 N2 2.316(11) . ? Ag1 N7 2.436(12) . ? Ag2 N6 2.262(12) . ? Ag2 N4 2.341(12) . ? Ag2 N3 2.368(11) . ? Ag2 N5 2.456(11) . ? Ag3 N12 2.284(11) . ? Ag3 N10 2.308(12) . ? Ag3 N9 2.393(12) . ? Ag3 N11 2.435(11) . ? Cl1 O4 1.424(9) . ? Cl1 O2 1.434(10) . ? Cl1 O1 1.438(9) . ? Cl1 O3 1.440(9) . ? Cl2 O7 1.325(14) . ? Cl2 O6 1.389(10) . ? Cl2 O8 1.393(11) . ? Cl2 O5 1.415(10) . ? Cl3 O9A 1.33(3) . ? Cl3 O10B 1.36(2) . ? Cl3 O12A 1.39(3) . ? Cl3 O11B 1.41(4) . ? Cl3 O11A 1.412(12) . ? Cl3 O9B 1.41(4) . ? Cl3 O12B 1.47(2) . ? Cl3 O10A 1.51(3) . ? N1 C1 1.314(19) . ? N1 C5 1.373(17) . ? N2 C6 1.271(17) . ? N2 C7 1.463(16) . ? N3 C15 1.246(16) . ? N3 C14 1.497(16) . ? N4 C16 1.330(17) . ? N4 C20 1.346(18) . ? N5 C21 1.322(17) . ? N5 C25 1.335(16) . ? N6 C26 1.294(17) . ? N6 C27 1.465(17) . ? N7 C35 1.333(16) . ? N7 C39 1.349(16) . ? N8 C40 1.242(17) . ? N8 C34 1.446(18) 2_554 ? N9 C41 1.288(17) . ? N9 C45 1.348(17) . ? N10 C46 1.33(2) . ? N10 C47 1.482(19) . ? N11 C58 1.336(15) . ? N11 C54 1.341(16) . ? N12 C59 1.251(16) . ? N12 C60 1.478(17) . ? N13 C61 1.116(17) . ? N14 C63 1.117(17) . ? C1 C2 1.43(2) . ? C2 C3 1.38(2) . ? C3 C4 1.31(2) . ? C4 C5 1.39(2) . ? C5 C6 1.44(2) . ? C7 C8 1.532(18) . ? C8 C13 1.330(18) . ? C8 C9 1.412(17) . ? C9 C10 1.395(18) . ? C10 C11 1.398(17) . ? C11 C12 1.381(18) . ? C11 C14 1.471(17) . ? C12 C13 1.347(18) . ? C15 C16 1.483(19) . ? C16 C17 1.355(19) . ? C17 C18 1.423(19) . ? C18 C19 1.37(2) . ? C19 C20 1.340(18) . ? C21 C22 1.369(19) . ? C22 C23 1.360(18) . ? C23 C24 1.333(17) . ? C24 C25 1.399(18) . ? C25 C26 1.48(2) . ? C27 C28 1.499(18) . ? C28 C29 1.370(18) . ? C28 C33 1.424(19) . ? C29 C30 1.374(14) . ? C30 C31 1.399(18) . ? C31 C32 1.346(19) . ? C31 C34 1.501(18) . ? C32 C33 1.391(14) . ? C34 N8 1.446(18) 2 ? C35 C36 1.399(18) . ? C36 C37 1.356(17) . ? C37 C38 1.401(19) . ? C38 C39 1.367(18) . ? C39 C40 1.485(19) . ? C41 C42 1.40(2) . ? C42 C43 1.32(2) . ? C43 C44 1.37(2) . ? C44 C45 1.397(19) . ? C45 C46 1.45(2) . ? C47 C48 1.475(19) . ? C48 C53 1.346(19) . ? C48 C49 1.394(18) . ? C49 C50 1.337(18) . ? C50 C51 1.409(18) . ? C51 C52 1.423(18) . ? C51 C60 1.478(17) 2_564 ? C52 C53 1.387(19) . ? C54 C55 1.398(19) . ? C55 C56 1.364(19) . ? C56 C57 1.392(19) . ? C57 C58 1.372(18) . ? C58 C59 1.478(19) . ? C60 C51 1.478(17) 2_565 ? C61 C62 1.46(2) . ? C63 C64 1.47(2) . ? O9A O9B 1.15(4) . ? O9A O12B 1.32(3) . ? O9B O10A 1.47(4) . ? O10A O10B 1.06(3) . ? O10B O12A 1.54(4) . ? O11A O11B 1.04(4) . ? O11B O12A 1.66(5) . ? O12A O12B 1.49(3) . ? 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 N8 Ag1 N1 144.2(4) . . ? N8 Ag1 N2 130.5(4) . . ? N1 Ag1 N2 72.8(4) . . ? N8 Ag1 N7 72.6(4) . . ? N1 Ag1 N7 128.4(4) . . ? N2 Ag1 N7 113.3(4) . . ? N6 Ag2 N4 147.6(4) . . ? N6 Ag2 N3 128.6(4) . . ? N4 Ag2 N3 71.6(5) . . ? N6 Ag2 N5 72.7(4) . . ? N4 Ag2 N5 127.7(4) . . ? N3 Ag2 N5 112.2(4) . . ? N12 Ag3 N10 138.0(4) . . ? N12 Ag3 N9 141.3(5) . . ? N10 Ag3 N9 72.5(5) . . ? N12 Ag3 N11 70.9(4) . . ? N10 Ag3 N11 122.2(4) . . ? N9 Ag3 N11 117.8(4) . . ? O4 Cl1 O2 109.1(7) . . ? O4 Cl1 O1 111.0(6) . . ? O2 Cl1 O1 109.1(6) . . ? O4 Cl1 O3 109.8(6) . . ? O2 Cl1 O3 109.8(7) . . ? O1 Cl1 O3 108.0(6) . . ? O7 Cl2 O6 109.7(11) . . ? O7 Cl2 O8 110.4(12) . . ? O6 Cl2 O8 104.9(9) . . ? O7 Cl2 O5 111.2(7) . . ? O6 Cl2 O5 112.0(8) . . ? O8 Cl2 O5 108.6(8) . . ? O9A Cl3 O10B 128.3(15) . . ? O9A Cl3 O12A 117(2) . . ? O10B Cl3 O12A 67.8(16) . . ? O9A Cl3 O11B 138(2) . . ? O10B Cl3 O11B 93.9(19) . . ? O12A Cl3 O11B 73(2) . . ? O9A Cl3 O11A 102.1(14) . . ? O10B Cl3 O11A 124.2(13) . . ? O12A Cl3 O11A 112.3(15) . . ? O11B Cl3 O11A 43.2(16) . . ? O9A Cl3 O9B 49.4(16) . . ? O10B Cl3 O9B 97(2) . . ? O12A Cl3 O9B 147.8(18) . . ? O11B Cl3 O9B 139(2) . . ? O11A Cl3 O9B 99.8(15) . . ? O9A Cl3 O12B 56.0(14) . . ? O10B Cl3 O12B 113.1(14) . . ? O12A Cl3 O12B 62.4(15) . . ? O11B Cl3 O12B 110.0(17) . . ? O11A Cl3 O12B 114.6(10) . . ? O9B Cl3 O12B 102.2(18) . . ? O9A Cl3 O10A 106.9(19) . . ? O10B Cl3 O10A 42.9(12) . . ? O12A Cl3 O10A 110.7(18) . . ? O11B Cl3 O10A 106.4(18) . . ? O11A Cl3 O10A 106.5(12) . . ? O9B Cl3 O10A 60.1(18) . . ? O12B Cl3 O10A 137.7(11) . . ? C1 N1 C5 115.9(13) . . ? C1 N1 Ag1 129.8(11) . . ? C5 N1 Ag1 114.0(10) . . ? C6 N2 C7 115.7(12) . . ? C6 N2 Ag1 115.1(9) . . ? C7 N2 Ag1 129.1(9) . . ? C15 N3 C14 121.3(12) . . ? C15 N3 Ag2 113.5(10) . . ? C14 N3 Ag2 125.0(9) . . ? C16 N4 C20 116.3(13) . . ? C16 N4 Ag2 115.4(10) . . ? C20 N4 Ag2 128.2(11) . . ? C21 N5 C25 116.1(12) . . ? C21 N5 Ag2 133.2(10) . . ? C25 N5 Ag2 110.0(9) . . ? C26 N6 C27 116.6(13) . . ? C26 N6 Ag2 115.7(10) . . ? C27 N6 Ag2 127.6(10) . . ? C35 N7 C39 116.6(12) . . ? C35 N7 Ag1 133.0(10) . . ? C39 N7 Ag1 109.3(10) . . ? C40 N8 C34 117.7(13) . 2_554 ? C40 N8 Ag1 116.6(10) . . ? C34 N8 Ag1 125.7(10) 2_554 . ? C41 N9 C45 118.0(13) . . ? C41 N9 Ag3 130.1(11) . . ? C45 N9 Ag3 111.5(11) . . ? C46 N10 C47 121.0(15) . . ? C46 N10 Ag3 113.3(12) . . ? C47 N10 Ag3 122.7(10) . . ? C58 N11 C54 118.5(12) . . ? C58 N11 Ag3 111.8(10) . . ? C54 N11 Ag3 128.9(10) . . ? C59 N12 C60 122.1(12) . . ? C59 N12 Ag3 118.3(10) . . ? C60 N12 Ag3 118.2(9) . . ? N1 C1 C2 125.9(16) . . ? C3 C2 C1 112.4(15) . . ? C4 C3 C2 125.3(17) . . ? C3 C4 C5 117.7(16) . . ? N1 C5 C4 122.5(15) . . ? N1 C5 C6 117.9(14) . . ? C4 C5 C6 119.6(16) . . ? N2 C6 C5 119.9(14) . . ? N2 C7 C8 109.2(11) . . ? C13 C8 C9 117.9(14) . . ? C13 C8 C7 124.4(13) . . ? C9 C8 C7 117.3(13) . . ? C10 C9 C8 119.5(13) . . ? C9 C10 C11 120.8(13) . . ? C12 C11 C10 116.7(12) . . ? C12 C11 C14 122.8(12) . . ? C10 C11 C14 120.5(13) . . ? C13 C12 C11 121.9(13) . . ? C8 C13 C12 123.2(14) . . ? C11 C14 N3 109.9(11) . . ? N3 C15 C16 123.4(13) . . ? N4 C16 C17 122.7(14) . . ? N4 C16 C15 115.9(14) . . ? C17 C16 C15 121.3(15) . . ? C16 C17 C18 121.3(14) . . ? C19 C18 C17 113.8(14) . . ? C20 C19 C18 121.9(14) . . ? C19 C20 N4 123.8(14) . . ? N5 C21 C22 123.2(15) . . ? C23 C22 C21 119.4(15) . . ? C24 C23 C22 119.8(14) . . ? C23 C24 C25 117.7(13) . . ? N5 C25 C24 123.7(13) . . ? N5 C25 C26 117.9(14) . . ? C24 C25 C26 118.4(15) . . ? N6 C26 C25 122.3(15) . . ? N6 C27 C28 113.6(12) . . ? C29 C28 C33 116.9(13) . . ? C29 C28 C27 122.3(14) . . ? C33 C28 C27 120.6(13) . . ? C28 C29 C30 124.9(16) . . ? C29 C30 C31 117.9(15) . . ? C32 C31 C30 118.2(14) . . ? C32 C31 C34 123.7(14) . . ? C30 C31 C34 118.0(14) . . ? C31 C32 C33 125.0(15) . . ? C32 C33 C28 117.0(15) . . ? N8 C34 C31 113.4(12) 2 . ? N7 C35 C36 125.0(13) . . ? C37 C36 C35 116.1(14) . . ? C36 C37 C38 121.3(14) . . ? C39 C38 C37 117.7(14) . . ? N7 C39 C38 123.4(14) . . ? N7 C39 C40 116.3(14) . . ? C38 C39 C40 120.3(15) . . ? N8 C40 C39 123.2(14) . . ? N9 C41 C42 124.3(15) . . ? C43 C42 C41 117.5(16) . . ? C42 C43 C44 120.8(16) . . ? C43 C44 C45 118.0(16) . . ? N9 C45 C44 121.2(15) . . ? N9 C45 C46 118.5(14) . . ? C44 C45 C46 120.3(16) . . ? N10 C46 C45 121.1(16) . . ? C48 C47 N10 106.2(13) . . ? C53 C48 C49 119.1(13) . . ? C53 C48 C47 120.3(16) . . ? C49 C48 C47 120.5(17) . . ? C50 C49 C48 120.2(14) . . ? C49 C50 C51 121.9(14) . . ? C50 C51 C52 118.1(12) . . ? C50 C51 C60 121.2(14) . 2_564 ? C52 C51 C60 120.1(13) . 2_564 ? C53 C52 C51 117.3(13) . . ? C48 C53 C52 123.4(14) . . ? N11 C54 C55 122.7(14) . . ? C56 C55 C54 118.5(14) . . ? C55 C56 C57 118.2(15) . . ? C58 C57 C56 120.7(15) . . ? N11 C58 C57 121.3(14) . . ? N11 C58 C59 117.6(13) . . ? C57 C58 C59 121.1(14) . . ? N12 C59 C58 120.4(13) . . ? N12 C60 C51 107.0(11) . 2_565 ? N13 C61 C62 178(2) . . ? N14 C63 C64 175.2(18) . . ? O9B O9A O12B 131(4) . . ? O9B O9A Cl3 69(3) . . ? O12B O9A Cl3 67.6(17) . . ? O9A O9B Cl3 61(2) . . ? O9A O9B O10A 121(4) . . ? Cl3 O9B O10A 63(2) . . ? O10B O10A O9B 110(3) . . ? O10B O10A Cl3 61(2) . . ? O9B O10A Cl3 56.6(19) . . ? O10A O10B Cl3 76(2) . . ? O10A O10B O12A 133(3) . . ? Cl3 O10B O12A 57.1(16) . . ? O11B O11A Cl3 68(2) . . ? O11A O11B Cl3 69(2) . . ? O11A O11B O12A 118(4) . . ? Cl3 O11B O12A 53.3(17) . . ? Cl3 O12A O12B 61.4(16) . . ? Cl3 O12A O10B 55.0(15) . . ? O12B O12A O10B 103(2) . . ? Cl3 O12A O11B 54.0(19) . . ? O12B O12A O11B 97(3) . . ? O10B O12A O11B 78(2) . . ? O9A O12B Cl3 56.4(15) . . ? O9A O12B O12A 112(2) . . ? Cl3 O12B O12A 56.2(15) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 19.93 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.458 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.075 # Attachment '- Isomer 1b.cif' data_ph24 _database_code_depnum_ccdc_archive 'CCDC 794248' #TrackingRef '- Isomer 1b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C40H36Ag2N8,2(ClO4) _chemical_formula_sum 'C40 H36 Ag2 Cl2 N8 O8' _chemical_formula_weight 1043.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 18.3455(11) _cell_length_b 11.7661(7) _cell_length_c 19.1766(13) _cell_angle_alpha 90.00 _cell_angle_beta 99.0270(10) _cell_angle_gamma 90.00 _cell_volume 4088.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3665 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 21.23 _exptl_crystal_description Rhombic _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.695 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2096 _exptl_absorpt_coefficient_mu 1.152 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.8023 _exptl_absorpt_correction_T_max 0.9034 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 'CCD area detector' _diffrn_measurement_method 'PHI SCAN' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16119 _diffrn_reflns_av_R_equivalents 0.0449 _diffrn_reflns_av_sigmaI/netI 0.0498 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 23.13 _reflns_number_total 5637 _reflns_number_gt 5115 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'MERCURY 2.3' _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^)+(0.0389P)^2^+1.8929P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.70(3) _refine_ls_number_reflns 5637 _refine_ls_number_parameters 542 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0778 _refine_ls_wR_factor_gt 0.0740 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.22556(2) 0.17584(4) 0.28823(2) 0.03765(14) Uani 1 1 d . . . Ag2 Ag 0.38555(2) 0.77950(4) 0.21590(3) 0.03881(14) Uani 1 1 d . . . Cl1 Cl 0.00546(8) 0.80692(14) 0.07991(8) 0.0298(4) Uani 1 1 d . . . Cl2 Cl 0.60046(9) 0.15805(13) 0.43675(9) 0.0353(4) Uani 1 1 d . . . N1 N 0.2733(3) -0.0023(4) 0.3370(3) 0.0315(13) Uani 1 1 d . . . N2 N 0.3528(3) 0.1781(4) 0.2980(3) 0.0330(14) Uani 1 1 d . . . N3 N 0.2567(3) 0.7723(4) 0.2143(3) 0.0327(14) Uani 1 1 d . . . N4 N 0.3338(3) 0.9537(4) 0.1721(2) 0.0290(12) Uani 1 1 d . . . N5 N 0.4637(3) 0.6596(4) 0.2913(3) 0.0286(13) Uani 1 1 d . . . N6 N 0.4627(3) 0.6822(5) 0.1480(3) 0.0353(14) Uani 1 1 d . . . N7 N 0.1414(3) 0.3010(4) 0.2269(3) 0.0317(13) Uani 1 1 d . . . N8 N 0.1530(3) 0.2537(5) 0.3684(3) 0.0363(14) Uani 1 1 d . . . C1 C 0.2374(3) -0.0882(5) 0.3608(3) 0.0325(15) Uani 1 1 d . . . H1 H 0.1868 -0.0935 0.3456 0.039 Uiso 1 1 calc R . . C2 C 0.2705(3) -0.1706(5) 0.4067(3) 0.0341(15) Uani 1 1 d . . . H2 H 0.2427 -0.2294 0.4215 0.041 Uiso 1 1 calc R . . C3 C 0.3447(4) -0.1641(5) 0.4301(3) 0.0355(16) Uani 1 1 d . . . H3 H 0.3685 -0.2175 0.4614 0.043 Uiso 1 1 calc R . . C4 C 0.3833(3) -0.0747(5) 0.4053(3) 0.0295(15) Uani 1 1 d . . . H4 H 0.4340 -0.0687 0.4195 0.035 Uiso 1 1 calc R . . C5 C 0.3471(3) 0.0046(5) 0.3602(3) 0.0262(14) Uani 1 1 d . . . C6 C 0.3851(4) 0.1010(5) 0.3358(3) 0.0328(16) Uani 1 1 d . . . H6 H 0.4360 0.1059 0.3489 0.039 Uiso 1 1 calc R . . C7 C 0.3967(4) 0.2718(5) 0.2764(4) 0.0416(19) Uani 1 1 d . . . H7A H 0.4141 0.2524 0.2326 0.050 Uiso 1 1 calc R . . H7B H 0.4394 0.2850 0.3122 0.050 Uiso 1 1 calc R . . C8 C 0.3497(3) 0.3786(6) 0.2660(3) 0.0324(16) Uani 1 1 d . . . C9 C 0.3190(3) 0.4221(6) 0.3219(3) 0.0361(16) Uani 1 1 d . . . H9 H 0.3281 0.3864 0.3657 0.043 Uiso 1 1 calc R . . C10 C 0.2751(3) 0.5176(6) 0.3133(3) 0.0322(16) Uani 1 1 d . . . H10 H 0.2550 0.5462 0.3513 0.039 Uiso 1 1 calc R . . C11 C 0.2607(3) 0.5712(5) 0.2484(3) 0.0290(15) Uani 1 1 d . . . C12 C 0.2915(3) 0.5289(5) 0.1931(3) 0.0314(15) Uani 1 1 d . . . H12 H 0.2826 0.5651 0.1495 0.038 Uiso 1 1 calc R . . C13 C 0.3357(4) 0.4331(6) 0.2015(3) 0.0375(16) Uani 1 1 d . . . H13 H 0.3560 0.4051 0.1635 0.045 Uiso 1 1 calc R . . C14 C 0.2145(4) 0.6783(5) 0.2386(4) 0.0359(17) Uani 1 1 d . . . H14A H 0.1706 0.6645 0.2043 0.043 Uiso 1 1 calc R . . H14B H 0.1989 0.6988 0.2830 0.043 Uiso 1 1 calc R . . C15 C 0.2212(4) 0.8512(5) 0.1797(3) 0.0309(16) Uani 1 1 d . . . H15 H 0.1700 0.8471 0.1699 0.037 Uiso 1 1 calc R . . C16 C 0.2594(3) 0.9500(5) 0.1547(3) 0.0283(15) Uani 1 1 d . . . C17 C 0.2189(3) 1.0322(5) 0.1136(3) 0.0308(15) Uani 1 1 d . . . H17 H 0.1677 1.0272 0.1033 0.037 Uiso 1 1 calc R . . C18 C 0.2559(3) 1.1209(6) 0.0883(3) 0.0362(16) Uani 1 1 d . . . H18 H 0.2303 1.1751 0.0587 0.043 Uiso 1 1 calc R . . C19 C 0.3313(4) 1.1289(6) 0.1074(3) 0.0396(16) Uani 1 1 d . . . H19 H 0.3576 1.1897 0.0929 0.047 Uiso 1 1 calc R . . C20 C 0.3666(4) 1.0427(6) 0.1492(3) 0.0381(17) Uani 1 1 d . . . H20 H 0.4175 1.0482 0.1620 0.046 Uiso 1 1 calc R . . C21 C 0.4635(3) 0.6407(6) 0.3597(3) 0.0342(16) Uani 1 1 d . . . H21 H 0.4385 0.6914 0.3847 0.041 Uiso 1 1 calc R . . C22 C 0.4988(3) 0.5492(5) 0.3950(3) 0.0363(16) Uani 1 1 d . . . H22 H 0.4969 0.5399 0.4428 0.044 Uiso 1 1 calc R . . C23 C 0.5360(3) 0.4728(6) 0.3615(3) 0.0392(17) Uani 1 1 d . . . H23 H 0.5602 0.4111 0.3851 0.047 Uiso 1 1 calc R . . C24 C 0.5365(3) 0.4908(5) 0.2907(3) 0.0364(16) Uani 1 1 d . . . H24 H 0.5614 0.4402 0.2655 0.044 Uiso 1 1 calc R . . C25 C 0.5008(3) 0.5826(5) 0.2567(3) 0.0294(15) Uani 1 1 d . . . C26 C 0.4993(3) 0.6012(6) 0.1811(3) 0.0338(16) Uani 1 1 d . . . H26 H 0.5259 0.5524 0.1564 0.041 Uiso 1 1 calc R . . C27 C 0.4636(4) 0.6922(6) 0.0723(3) 0.0441(18) Uani 1 1 d . . . H27A H 0.4833 0.6233 0.0547 0.053 Uiso 1 1 calc R . . H27B H 0.4947 0.7554 0.0631 0.053 Uiso 1 1 calc R . . C28 C 0.3850(4) 0.7117(5) 0.0354(3) 0.0314(15) Uani 1 1 d . . . C29 C 0.3360(3) 0.6224(5) 0.0229(3) 0.0281(14) Uani 1 1 d . . . H29 H 0.3521 0.5486 0.0336 0.034 Uiso 1 1 calc R . . C30 C 0.2633(3) 0.6419(6) -0.0053(3) 0.0334(16) Uani 1 1 d . . . H30 H 0.2308 0.5810 -0.0139 0.040 Uiso 1 1 calc R . . C31 C 0.3613(4) 0.8203(6) 0.0180(4) 0.0399(18) Uani 1 1 d . . . H31 H 0.3944 0.8806 0.0249 0.048 Uiso 1 1 calc R . . C32 C 0.2882(4) 0.8397(6) -0.0097(3) 0.0404(18) Uani 1 1 d . . . H32 H 0.2724 0.9135 -0.0211 0.049 Uiso 1 1 calc R . . C33 C 0.1381(4) 0.3331(5) 0.1598(3) 0.0369(16) Uani 1 1 d . . . H33 H 0.1612 0.2876 0.1302 0.044 Uiso 1 1 calc R . . C34 C 0.1021(4) 0.4310(6) 0.1316(4) 0.0433(18) Uani 1 1 d . . . H34 H 0.1018 0.4508 0.0846 0.052 Uiso 1 1 calc R . . C35 C 0.0671(3) 0.4970(6) 0.1748(4) 0.0407(17) Uani 1 1 d . . . H35 H 0.0430 0.5633 0.1580 0.049 Uiso 1 1 calc R . . C36 C 0.0683(3) 0.4637(6) 0.2431(4) 0.0393(17) Uani 1 1 d . . . H36 H 0.0435 0.5063 0.2729 0.047 Uiso 1 1 calc R . . C37 C 0.1065(3) 0.3666(5) 0.2684(3) 0.0292(15) Uani 1 1 d . . . C38 C 0.1120(4) 0.3339(6) 0.3431(4) 0.0406(18) Uani 1 1 d . . . H38 H 0.0846 0.3733 0.3721 0.049 Uiso 1 1 calc R . . C39 C 0.1591(4) 0.2293(7) 0.4446(3) 0.0506(19) Uani 1 1 d . . . H39A H 0.1450 0.1512 0.4516 0.061 Uiso 1 1 calc R . . H39B H 0.1263 0.2788 0.4658 0.061 Uiso 1 1 calc R . . C40 C 0.2381(4) 0.2488(6) 0.4792(3) 0.0307(16) Uani 1 1 d . . . O1 O 0.0110(3) 0.7059(4) 0.0395(3) 0.0486(13) Uani 1 1 d . . . O2 O 0.0624(2) 0.8844(4) 0.0681(2) 0.0415(11) Uani 1 1 d . . . O3 O 0.0140(3) 0.7807(4) 0.1538(3) 0.0500(14) Uani 1 1 d . . . O4 O -0.0659(2) 0.8580(4) 0.0572(3) 0.0433(12) Uani 1 1 d . . . O5 O 0.5454(3) 0.0797(5) 0.4495(3) 0.0741(18) Uani 1 1 d . . . O6 O 0.5993(3) 0.2564(4) 0.4791(3) 0.0613(15) Uani 1 1 d . . . O7 O 0.6698(3) 0.1063(5) 0.4547(4) 0.091(2) Uani 1 1 d . . . O8 O 0.5909(4) 0.1920(4) 0.3646(3) 0.0562(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0265(3) 0.0377(3) 0.0463(3) 0.0067(2) -0.0019(2) 0.0055(2) Ag2 0.0270(3) 0.0365(3) 0.0511(3) 0.0067(2) 0.0004(2) 0.0065(2) Cl1 0.0235(8) 0.0329(9) 0.0332(9) -0.0009(7) 0.0047(7) -0.0008(6) Cl2 0.0296(10) 0.0404(10) 0.0360(9) 0.0046(8) 0.0057(8) 0.0024(7) N1 0.027(3) 0.031(3) 0.035(3) 0.003(2) 0.002(2) 0.001(2) N2 0.028(3) 0.029(3) 0.042(4) -0.002(3) 0.009(3) -0.005(2) N3 0.029(4) 0.029(4) 0.041(4) -0.001(3) 0.005(3) 0.000(2) N4 0.026(3) 0.031(3) 0.031(3) 0.000(2) 0.007(2) 0.000(2) N5 0.016(3) 0.036(3) 0.033(3) -0.004(2) -0.001(2) -0.003(2) N6 0.025(3) 0.054(4) 0.028(3) 0.001(3) 0.004(3) 0.001(3) N7 0.033(3) 0.034(3) 0.027(3) 0.001(2) 0.000(3) 0.001(2) N8 0.019(3) 0.058(4) 0.030(3) -0.002(3) 0.000(2) -0.006(3) C1 0.023(4) 0.037(4) 0.037(4) 0.002(3) 0.005(3) 0.005(3) C2 0.035(4) 0.033(4) 0.036(4) 0.001(3) 0.009(3) -0.001(3) C3 0.039(4) 0.037(4) 0.030(4) 0.004(3) 0.003(3) 0.008(3) C4 0.021(3) 0.035(4) 0.031(4) 0.003(3) 0.002(3) 0.007(3) C5 0.024(4) 0.020(4) 0.035(4) -0.001(3) 0.007(3) 0.004(3) C6 0.025(4) 0.030(4) 0.042(4) 0.004(3) 0.002(3) 0.008(3) C7 0.028(4) 0.035(4) 0.062(5) 0.015(3) 0.009(4) 0.004(3) C8 0.019(4) 0.037(4) 0.039(4) 0.005(3) -0.001(3) -0.008(3) C9 0.035(4) 0.048(5) 0.025(3) 0.007(3) 0.005(3) -0.004(3) C10 0.031(4) 0.037(4) 0.029(4) -0.005(3) 0.009(3) -0.008(3) C11 0.021(3) 0.030(4) 0.037(4) 0.001(3) 0.007(3) -0.003(3) C12 0.036(4) 0.037(4) 0.020(3) 0.004(3) 0.003(3) -0.004(3) C13 0.043(4) 0.035(4) 0.038(4) 0.001(3) 0.018(3) -0.007(3) C14 0.032(4) 0.034(4) 0.043(4) 0.000(3) 0.009(3) -0.008(3) C15 0.022(4) 0.032(4) 0.039(4) -0.005(3) 0.005(3) -0.007(3) C16 0.022(4) 0.038(4) 0.024(3) -0.003(3) 0.001(3) 0.000(3) C17 0.024(3) 0.039(4) 0.029(4) -0.001(3) 0.002(3) 0.003(3) C18 0.030(4) 0.045(4) 0.035(4) 0.002(3) 0.007(3) 0.008(3) C19 0.045(4) 0.040(4) 0.037(4) 0.006(3) 0.017(3) -0.005(3) C20 0.027(4) 0.039(4) 0.047(5) 0.003(3) 0.002(3) -0.003(3) C21 0.039(4) 0.037(4) 0.026(4) -0.008(3) 0.004(3) 0.001(3) C22 0.034(4) 0.043(4) 0.029(4) 0.001(3) -0.002(3) -0.003(3) C23 0.035(4) 0.034(4) 0.044(4) 0.002(3) -0.012(3) 0.001(3) C24 0.030(4) 0.036(4) 0.041(4) -0.017(3) -0.002(3) -0.001(3) C25 0.017(3) 0.036(4) 0.032(4) -0.004(3) -0.006(3) -0.004(3) C26 0.019(3) 0.041(4) 0.039(4) -0.011(3) -0.003(3) 0.000(3) C27 0.028(4) 0.070(5) 0.034(4) 0.003(3) 0.002(3) 0.000(3) C28 0.035(4) 0.040(4) 0.018(3) 0.004(3) 0.004(3) -0.003(3) C29 0.035(4) 0.032(4) 0.016(3) -0.001(3) 0.002(3) 0.009(3) C30 0.030(4) 0.042(4) 0.028(4) -0.003(3) 0.007(3) -0.005(3) C31 0.047(5) 0.040(5) 0.032(4) 0.008(3) 0.002(3) -0.007(3) C32 0.056(5) 0.039(5) 0.026(4) 0.005(3) 0.006(3) 0.012(4) C33 0.042(4) 0.035(4) 0.032(4) -0.008(3) 0.003(3) 0.005(3) C34 0.036(4) 0.041(4) 0.046(4) 0.015(3) -0.012(3) -0.005(3) C35 0.024(4) 0.034(4) 0.060(5) 0.000(4) -0.006(3) -0.001(3) C36 0.020(3) 0.039(4) 0.058(5) -0.010(3) 0.003(3) 0.003(3) C37 0.014(3) 0.040(4) 0.032(4) -0.007(3) -0.002(3) 0.001(3) C38 0.022(4) 0.063(5) 0.039(4) -0.016(4) 0.010(3) -0.004(4) C39 0.043(4) 0.089(6) 0.019(4) 0.007(4) 0.003(3) -0.016(4) C40 0.030(4) 0.048(4) 0.015(3) 0.000(3) 0.009(3) -0.016(3) O1 0.043(3) 0.046(3) 0.058(3) -0.017(2) 0.011(2) 0.004(2) O2 0.026(3) 0.056(3) 0.041(3) 0.005(2) -0.003(2) -0.013(2) O3 0.062(4) 0.061(3) 0.029(3) 0.012(2) 0.014(3) 0.011(3) O4 0.027(3) 0.038(3) 0.063(3) 0.004(2) 0.002(2) 0.005(2) O5 0.057(4) 0.090(4) 0.069(4) 0.023(3) -0.010(3) -0.047(3) O6 0.081(4) 0.061(4) 0.043(3) -0.010(3) 0.013(3) 0.002(3) O7 0.042(3) 0.082(4) 0.151(6) 0.064(4) 0.024(4) 0.027(3) O8 0.087(4) 0.055(3) 0.029(3) 0.002(2) 0.015(3) -0.001(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 N2 2.313(6) . ? Ag1 N7 2.317(5) . ? Ag1 N8 2.371(5) . ? Ag1 N1 2.404(5) . ? Ag2 N5 2.342(5) . ? Ag2 N4 2.358(5) . ? Ag2 N3 2.361(6) . ? Ag2 N6 2.364(5) . ? Cl1 O2 1.431(4) . ? Cl1 O1 1.432(5) . ? Cl1 O3 1.434(5) . ? Cl1 O4 1.444(5) . ? Cl2 O7 1.403(5) . ? Cl2 O6 1.416(5) . ? Cl2 O5 1.416(5) . ? Cl2 O8 1.425(5) . ? N1 C1 1.326(8) . ? N1 C5 1.359(8) . ? N2 C6 1.251(8) . ? N2 C7 1.463(8) . ? N3 C15 1.260(8) . ? N3 C14 1.467(8) . ? N4 C20 1.317(8) . ? N4 C16 1.353(7) . ? N5 C21 1.331(7) . ? N5 C25 1.365(8) . ? N6 C26 1.276(8) . ? N6 C27 1.459(9) . ? N7 C33 1.333(8) . ? N7 C37 1.341(8) . ? N8 C38 1.255(9) . ? N8 C39 1.476(8) . ? C1 C2 1.384(9) . ? C1 H1 0.9300 . ? C2 C3 1.367(9) . ? C2 H2 0.9300 . ? C3 C4 1.392(9) . ? C3 H3 0.9300 . ? C4 C5 1.372(8) . ? C4 H4 0.9300 . ? C5 C6 1.447(8) . ? C6 H6 0.9300 . ? C7 C8 1.520(10) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C13 1.380(9) . ? C8 C9 1.385(9) . ? C9 C10 1.377(9) . ? C9 H9 0.9300 . ? C10 C11 1.383(9) . ? C10 H10 0.9300 . ? C11 C12 1.372(8) . ? C11 C14 1.514(9) . ? C12 C13 1.384(9) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.476(9) . ? C15 H15 0.9300 . ? C16 C17 1.388(8) . ? C17 C18 1.374(9) . ? C17 H17 0.9300 . ? C18 C19 1.378(9) . ? C18 H18 0.9300 . ? C19 C20 1.388(9) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.378(9) . ? C21 H21 0.9300 . ? C22 C23 1.352(9) . ? C22 H22 0.9300 . ? C23 C24 1.375(9) . ? C23 H23 0.9300 . ? C24 C25 1.374(9) . ? C24 H24 0.9300 . ? C25 C26 1.462(9) . ? C26 H26 0.9300 . ? C27 C28 1.521(9) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C31 1.373(9) . ? C28 C29 1.380(9) . ? C29 C30 1.377(7) . ? C29 H29 0.9300 . ? C30 C40 1.383(9) 2_564 ? C30 H30 0.9300 . ? C31 C32 1.383(10) . ? C31 H31 0.9300 . ? C32 C40 1.383(10) 2_564 ? C32 H32 0.9300 . ? C33 C34 1.394(9) . ? C33 H33 0.9300 . ? C34 C35 1.367(10) . ? C34 H34 0.9300 . ? C35 C36 1.364(9) . ? C35 H35 0.9300 . ? C36 C37 1.387(9) . ? C36 H36 0.9300 . ? C37 C38 1.472(9) . ? C38 H38 0.9300 . ? C39 C40 1.514(10) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 C32 1.383(10) 2_565 ? C40 C30 1.383(9) 2_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ag1 N7 128.17(19) . . ? N2 Ag1 N8 127.27(19) . . ? N7 Ag1 N8 71.70(19) . . ? N2 Ag1 N1 71.14(18) . . ? N7 Ag1 N1 157.66(17) . . ? N8 Ag1 N1 107.00(19) . . ? N5 Ag2 N4 156.49(16) . . ? N5 Ag2 N3 120.09(18) . . ? N4 Ag2 N3 71.35(17) . . ? N5 Ag2 N6 71.72(19) . . ? N4 Ag2 N6 117.86(18) . . ? N3 Ag2 N6 131.32(18) . . ? O2 Cl1 O1 109.1(3) . . ? O2 Cl1 O3 108.9(3) . . ? O1 Cl1 O3 110.5(3) . . ? O2 Cl1 O4 109.7(3) . . ? O1 Cl1 O4 108.7(3) . . ? O3 Cl1 O4 109.9(3) . . ? O7 Cl2 O6 108.0(4) . . ? O7 Cl2 O5 108.6(4) . . ? O6 Cl2 O5 111.0(4) . . ? O7 Cl2 O8 109.2(4) . . ? O6 Cl2 O8 108.5(3) . . ? O5 Cl2 O8 111.6(3) . . ? C1 N1 C5 117.1(5) . . ? C1 N1 Ag1 128.9(4) . . ? C5 N1 Ag1 111.0(4) . . ? C6 N2 C7 118.6(6) . . ? C6 N2 Ag1 114.8(5) . . ? C7 N2 Ag1 125.4(4) . . ? C15 N3 C14 117.9(6) . . ? C15 N3 Ag2 114.4(4) . . ? C14 N3 Ag2 126.9(4) . . ? C20 N4 C16 116.1(5) . . ? C20 N4 Ag2 129.0(4) . . ? C16 N4 Ag2 113.2(4) . . ? C21 N5 C25 116.5(5) . . ? C21 N5 Ag2 127.8(4) . . ? C25 N5 Ag2 113.8(4) . . ? C26 N6 C27 117.9(6) . . ? C26 N6 Ag2 113.7(4) . . ? C27 N6 Ag2 127.6(4) . . ? C33 N7 C37 117.1(5) . . ? C33 N7 Ag1 126.5(4) . . ? C37 N7 Ag1 114.0(4) . . ? C38 N8 C39 118.5(6) . . ? C38 N8 Ag1 113.7(4) . . ? C39 N8 Ag1 127.1(5) . . ? N1 C1 C2 124.1(6) . . ? N1 C1 H1 117.9 . . ? C2 C1 H1 117.9 . . ? C3 C2 C1 118.9(6) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C2 C3 C4 117.7(6) . . ? C2 C3 H3 121.2 . . ? C4 C3 H3 121.2 . . ? C5 C4 C3 120.5(6) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? N1 C5 C4 121.7(5) . . ? N1 C5 C6 116.6(5) . . ? C4 C5 C6 121.8(6) . . ? N2 C6 C5 123.1(6) . . ? N2 C6 H6 118.4 . . ? C5 C6 H6 118.4 . . ? N2 C7 C8 109.5(6) . . ? N2 C7 H7A 109.8 . . ? C8 C7 H7A 109.8 . . ? N2 C7 H7B 109.8 . . ? C8 C7 H7B 109.8 . . ? H7A C7 H7B 108.2 . . ? C13 C8 C9 118.7(6) . . ? C13 C8 C7 121.5(6) . . ? C9 C8 C7 119.7(6) . . ? C10 C9 C8 120.6(6) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? C9 C10 C11 120.4(6) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C12 C11 C10 119.1(6) . . ? C12 C11 C14 119.7(6) . . ? C10 C11 C14 121.1(6) . . ? C11 C12 C13 120.7(6) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C8 C13 C12 120.4(6) . . ? C8 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? N3 C14 C11 110.7(6) . . ? N3 C14 H14A 109.5 . . ? C11 C14 H14A 109.5 . . ? N3 C14 H14B 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 108.1 . . ? N3 C15 C16 121.3(6) . . ? N3 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? N4 C16 C17 123.1(6) . . ? N4 C16 C15 117.2(5) . . ? C17 C16 C15 119.7(6) . . ? C18 C17 C16 118.7(6) . . ? C18 C17 H17 120.7 . . ? C16 C17 H17 120.7 . . ? C17 C18 C19 119.2(6) . . ? C17 C18 H18 120.4 . . ? C19 C18 H18 120.4 . . ? C18 C19 C20 117.6(6) . . ? C18 C19 H19 121.2 . . ? C20 C19 H19 121.2 . . ? N4 C20 C19 125.2(6) . . ? N4 C20 H20 117.4 . . ? C19 C20 H20 117.4 . . ? N5 C21 C22 122.8(6) . . ? N5 C21 H21 118.6 . . ? C22 C21 H21 118.6 . . ? C23 C22 C21 121.3(6) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 119.4 . . ? C22 C23 C24 116.6(6) . . ? C22 C23 H23 121.7 . . ? C24 C23 H23 121.7 . . ? C25 C24 C23 120.9(6) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? N5 C25 C24 121.8(6) . . ? N5 C25 C26 116.7(6) . . ? C24 C25 C26 121.4(6) . . ? N6 C26 C25 122.1(6) . . ? N6 C26 H26 119.0 . . ? C25 C26 H26 119.0 . . ? N6 C27 C28 108.5(5) . . ? N6 C27 H27A 110.0 . . ? C28 C27 H27A 110.0 . . ? N6 C27 H27B 110.0 . . ? C28 C27 H27B 110.0 . . ? H27A C27 H27B 108.4 . . ? C31 C28 C29 119.6(7) . . ? C31 C28 C27 119.6(6) . . ? C29 C28 C27 120.7(6) . . ? C30 C29 C28 120.4(6) . . ? C30 C29 H29 119.8 . . ? C28 C29 H29 119.8 . . ? C29 C30 C40 120.6(6) . 2_564 ? C29 C30 H30 119.7 . . ? C40 C30 H30 119.7 2_564 . ? C28 C31 C32 119.9(7) . . ? C28 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? C40 C32 C31 121.0(6) 2_564 . ? C40 C32 H32 119.5 2_564 . ? C31 C32 H32 119.5 . . ? N7 C33 C34 123.7(6) . . ? N7 C33 H33 118.1 . . ? C34 C33 H33 118.1 . . ? C35 C34 C33 118.2(7) . . ? C35 C34 H34 120.9 . . ? C33 C34 H34 120.9 . . ? C36 C35 C34 118.7(6) . . ? C36 C35 H35 120.6 . . ? C34 C35 H35 120.6 . . ? C35 C36 C37 120.2(6) . . ? C35 C36 H36 119.9 . . ? C37 C36 H36 119.9 . . ? N7 C37 C36 121.9(6) . . ? N7 C37 C38 117.4(6) . . ? C36 C37 C38 120.7(6) . . ? N8 C38 C37 121.3(6) . . ? N8 C38 H38 119.4 . . ? C37 C38 H38 119.4 . . ? N8 C39 C40 108.8(5) . . ? N8 C39 H39A 109.9 . . ? C40 C39 H39A 109.9 . . ? N8 C39 H39B 109.9 . . ? C40 C39 H39B 109.9 . . ? H39A C39 H39B 108.3 . . ? C32 C40 C30 118.5(7) 2_565 2_565 ? C32 C40 C39 121.4(7) 2_565 . ? C30 C40 C39 119.9(7) 2_565 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 23.13 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.582 _refine_diff_density_min -0.309 _refine_diff_density_rms 0.063 data_bc100_14p _database_code_depnum_ccdc_archive 'CCDC 794249' #TrackingRef '- Isomer 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C20H18AgN4,ClO4 _chemical_formula_sum 'C20 H18 Ag Cl N4 O4' _chemical_formula_weight 521.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.7975(10) _cell_length_b 13.0420(7) _cell_length_c 12.8957(13) _cell_angle_alpha 90.00 _cell_angle_beta 126.4250(10) _cell_angle_gamma 90.00 _cell_volume 2408.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 8004 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 29.33 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1048 _exptl_absorpt_coefficient_mu 0.978 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.9259 _exptl_absorpt_correction_T_max 0.9619 _exptl_absorpt_process_details Sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 'CCD area detector' _diffrn_measurement_method Phi-Scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13879 _diffrn_reflns_av_R_equivalents 0.0246 _diffrn_reflns_av_sigmaI/netI 0.0150 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2132 _reflns_number_gt 2055 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Mercury 2.3' _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. ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.500 0.000 0.056 141.9 48.9 2 1.000 0.500 0.042 141.9 48.9 _platon_squeeze_details ; The unit cell contains two dichloromethane molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON. ; _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^)+(0.0773P)^2^+30.0606P] 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 2132 _refine_ls_number_parameters 142 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0652 _refine_ls_R_factor_gt 0.0636 _refine_ls_wR_factor_ref 0.1907 _refine_ls_wR_factor_gt 0.1897 _refine_ls_goodness_of_fit_ref 1.243 _refine_ls_restrained_S_all 1.243 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.0000 0.14119(6) 0.2500 0.0405(3) Uani 1 2 d S . . N1 N 0.0777(4) 0.0798(5) 0.4586(5) 0.0367(13) Uani 1 1 d . . . N2 N 0.0628(4) 0.2217(5) 0.1592(6) 0.0427(14) Uani 1 1 d . . . C1 C 0.1504(5) 0.0178(6) 0.5219(7) 0.0434(17) Uani 1 1 d . . . H1 H 0.1699 -0.0130 0.4765 0.052 Uiso 1 1 calc R . . C2 C 0.2003(6) -0.0044(7) 0.6543(8) 0.052(2) Uani 1 1 d . . . H2 H 0.2513 -0.0485 0.6955 0.063 Uiso 1 1 calc R . . C3 C 0.1712(6) 0.0410(7) 0.7193(7) 0.056(2) Uani 1 1 d . . . H3 H 0.2030 0.0288 0.8070 0.067 Uiso 1 1 calc R . . C4 C 0.0955(6) 0.1046(7) 0.6563(7) 0.051(2) Uani 1 1 d . . . H4 H 0.0742 0.1346 0.6999 0.062 Uiso 1 1 calc R . . C5 C 0.0506(5) 0.1237(6) 0.5259(7) 0.0383(16) Uani 1 1 d . . . C6 C 0.0288(5) 0.1937(7) 0.0450(7) 0.0453(18) Uani 1 1 d . . . H6 H 0.0552 0.2183 0.0055 0.054 Uiso 1 1 calc R . . C7 C 0.1418(7) 0.2930(8) 0.2269(8) 0.062(2) Uani 1 1 d . . . H7A H 0.1189 0.3629 0.2098 0.075 Uiso 1 1 calc R . . H7B H 0.1795 0.2846 0.1960 0.075 Uiso 1 1 calc R . . C8 C 0.1998(5) 0.2727(6) 0.3684(7) 0.0454(18) Uani 1 1 d . . . C9 C 0.1743(5) 0.3137(6) 0.4430(8) 0.0471(18) Uani 1 1 d . . . H9 H 0.1226 0.3566 0.4046 0.057 Uiso 1 1 calc R . . C10 C 0.2760(5) 0.2079(6) 0.4276(8) 0.0468(18) Uani 1 1 d . . . H10 H 0.2940 0.1787 0.3796 0.056 Uiso 1 1 calc R . . Cl1 Cl 0.1826(4) 0.2998(5) 0.9225(6) 0.0805(15) Uiso 0.50 1 d P . . O1A O 0.082(3) 0.252(3) 0.841(4) 0.099(10) Uiso 0.25 1 d P . . O1B O 0.153(2) 0.207(2) 0.925(3) 0.073(7) Uiso 0.25 1 d P . . O2 O 0.272(2) 0.263(2) 0.965(3) 0.151(9) Uiso 0.50 1 d P . . O3 O 0.1582(9) 0.4005(10) 0.9488(13) 0.064(3) Uiso 0.50 1 d P . . O4A O 0.204(2) 0.292(3) 0.835(3) 0.087(9) Uiso 0.25 1 d P . . O4B O 0.068(3) 0.385(3) 0.806(4) 0.098(10) Uiso 0.25 1 d P . . 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 0.0417(5) 0.0547(5) 0.0257(4) 0.000 0.0204(4) 0.000 N1 0.036(3) 0.042(3) 0.032(3) 0.002(2) 0.021(3) -0.005(3) N2 0.043(3) 0.051(4) 0.032(3) 0.006(3) 0.021(3) -0.004(3) C1 0.040(4) 0.049(4) 0.038(4) 0.006(3) 0.022(3) 0.000(3) C2 0.046(4) 0.061(5) 0.041(4) 0.017(4) 0.021(4) -0.001(4) C3 0.053(5) 0.075(6) 0.030(4) 0.013(4) 0.020(4) -0.010(4) C4 0.048(4) 0.078(6) 0.030(4) -0.001(4) 0.024(4) -0.012(4) C5 0.039(4) 0.048(4) 0.030(3) -0.006(3) 0.021(3) -0.013(3) C6 0.041(4) 0.063(5) 0.032(4) 0.008(3) 0.022(3) 0.001(4) C7 0.064(5) 0.070(6) 0.043(5) 0.007(4) 0.026(4) -0.022(5) C8 0.045(4) 0.050(4) 0.038(4) -0.002(3) 0.022(3) -0.016(3) C9 0.042(4) 0.041(4) 0.053(5) 0.000(3) 0.026(4) -0.004(3) C10 0.045(4) 0.052(4) 0.047(4) -0.012(4) 0.030(4) -0.016(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N2 2.298(6) . ? Ag1 N2 2.298(6) 2 ? Ag1 N1 2.318(6) 2 ? Ag1 N1 2.318(6) . ? N1 C1 1.319(9) . ? N1 C5 1.346(9) . ? N2 C6 1.270(10) . ? N2 C7 1.464(10) . ? C1 C2 1.409(11) . ? C1 H1 0.9300 . ? C2 C3 1.355(13) . ? C2 H2 0.9300 . ? C3 C4 1.366(13) . ? C3 H3 0.9300 . ? C4 C5 1.390(10) . ? C4 H4 0.9300 . ? C5 C6 1.461(11) 2 ? C6 C5 1.461(11) 2 ? C6 H6 0.9300 . ? C7 C8 1.493(11) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C10 1.381(12) . ? C8 C9 1.391(12) . ? C9 C10 1.376(12) 7_556 ? C9 H9 0.9300 . ? C10 C9 1.376(12) 7_556 ? C10 H10 0.9300 . ? Cl1 O1B 1.32(3) . ? Cl1 O4A 1.39(4) . ? Cl1 O2 1.42(3) . ? Cl1 O2 1.43(3) 7_557 ? Cl1 O3 1.484(15) . ? Cl1 O1A 1.57(4) . ? Cl1 O4B 2.01(4) . ? Cl1 Cl1 2.397(12) 7_557 ? O1A O1B 1.22(4) . ? O1A O4B 1.78(5) . ? O1B O2 1.30(4) 7_557 ? O2 O1B 1.30(4) 7_557 ? O2 O4A 1.42(4) . ? O2 Cl1 1.43(3) 7_557 ? O2 O2 1.53(5) 7_557 ? O3 O4B 1.58(4) . ? 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 N2 Ag1 N2 125.6(3) . 2 ? N2 Ag1 N1 72.7(2) . 2 ? N2 Ag1 N1 127.9(2) 2 2 ? N2 Ag1 N1 127.9(2) . . ? N2 Ag1 N1 72.7(2) 2 . ? N1 Ag1 N1 139.6(3) 2 . ? C1 N1 C5 117.2(6) . . ? C1 N1 Ag1 128.3(5) . . ? C5 N1 Ag1 114.0(5) . . ? C6 N2 C7 120.2(7) . . ? C6 N2 Ag1 114.8(5) . . ? C7 N2 Ag1 124.8(5) . . ? N1 C1 C2 123.8(8) . . ? N1 C1 H1 118.1 . . ? C2 C1 H1 118.1 . . ? C3 C2 C1 117.5(8) . . ? C3 C2 H2 121.2 . . ? C1 C2 H2 121.2 . . ? C2 C3 C4 120.2(7) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C3 C4 C5 118.9(8) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? N1 C5 C4 122.4(7) . . ? N1 C5 C6 116.5(6) . 2 ? C4 C5 C6 121.1(7) . 2 ? N2 C6 C5 121.6(7) . 2 ? N2 C6 H6 119.2 . . ? C5 C6 H6 119.2 2 . ? N2 C7 C8 109.8(6) . . ? N2 C7 H7A 109.7 . . ? C8 C7 H7A 109.7 . . ? N2 C7 H7B 109.7 . . ? C8 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? C10 C8 C9 118.0(7) . . ? C10 C8 C7 121.6(8) . . ? C9 C8 C7 120.3(8) . . ? C10 C9 C8 121.4(8) 7_556 . ? C10 C9 H9 119.3 7_556 . ? C8 C9 H9 119.3 . . ? C9 C10 C8 120.5(8) 7_556 . ? C9 C10 H10 119.7 7_556 . ? C8 C10 H10 119.7 . . ? O1B Cl1 O4A 105(2) . . ? O1B Cl1 O2 93.3(19) . . ? O4A Cl1 O2 60.6(17) . . ? O1B Cl1 O2 56.4(16) . 7_557 ? O4A Cl1 O2 121.0(19) . 7_557 ? O2 Cl1 O2 65.2(18) . 7_557 ? O1B Cl1 O3 128.6(14) . . ? O4A Cl1 O3 120.5(16) . . ? O2 Cl1 O3 128.3(14) . . ? O2 Cl1 O3 110.3(14) 7_557 . ? O1B Cl1 O1A 48.7(17) . . ? O4A Cl1 O1A 100(2) . . ? O2 Cl1 O1A 134(2) . . ? O2 Cl1 O1A 100.7(19) 7_557 . ? O3 Cl1 O1A 97.8(15) . . ? O1B Cl1 O4B 106.1(18) . . ? O4A Cl1 O4B 94.5(18) . . ? O2 Cl1 O4B 152.1(17) . . ? O2 Cl1 O4B 142.5(16) 7_557 . ? O3 Cl1 O4B 51.3(12) . . ? O1A Cl1 O4B 58.0(18) . . ? O1B Cl1 Cl1 72.8(14) . 7_557 ? O4A Cl1 Cl1 91.0(15) . 7_557 ? O2 Cl1 Cl1 32.8(11) . 7_557 ? O2 Cl1 Cl1 32.5(11) 7_557 7_557 ? O3 Cl1 Cl1 124.9(7) . 7_557 ? O1A Cl1 Cl1 121.4(15) . 7_557 ? O4B Cl1 Cl1 174.5(12) . 7_557 ? O1B O1A Cl1 55(2) . . ? O1B O1A O4B 127(3) . . ? Cl1 O1A O4B 73(2) . . ? O1A O1B O2 133(3) . 7_557 ? O1A O1B Cl1 76(2) . . ? O2 O1B Cl1 66(2) 7_557 . ? O1B O2 O4A 145(3) 7_557 . ? O1B O2 Cl1 121(3) 7_557 . ? O4A O2 Cl1 58.7(19) . . ? O1B O2 Cl1 57.8(18) 7_557 7_557 ? O4A O2 Cl1 158(3) . 7_557 ? Cl1 O2 Cl1 114.8(18) . 7_557 ? O1B O2 O2 89(3) 7_557 7_557 ? O4A O2 O2 112(3) . 7_557 ? Cl1 O2 O2 57.7(18) . 7_557 ? Cl1 O2 O2 57.0(19) 7_557 7_557 ? Cl1 O3 O4B 81.6(16) . . ? Cl1 O4A O2 60.7(18) . . ? O3 O4B O1A 86(2) . . ? O3 O4B Cl1 47.0(11) . . ? O1A O4B Cl1 48.7(16) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.312 _refine_diff_density_min -1.065 _refine_diff_density_rms 0.135