Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_m_b _database_code_depnum_ccdc_archive 'CCDC 265754' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H6 Ag N3 O3' _chemical_formula_weight 264.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.5269(1) _cell_length_b 10.4241(1) _cell_length_c 11.0236(1) _cell_angle_alpha 68.994(1) _cell_angle_beta 71.029(1) _cell_angle_gamma 89.920(1) _cell_volume 757.065(14) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6387 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 32.89 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.316 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 512 _exptl_absorpt_coefficient_mu 2.630 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5954 _exptl_absorpt_correction_T_max 0.7432 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2002)' _exptl_special_details ; Data were collected at low temperature using a Siemens SMART CCD diffractometer equiped with a LT-2 device. A full sphere of reciprocal space was scanned by 0.3\% steps in \w with a crystal--to--detector distance of 3.97 cm, 20 seconds per frame. Preliminary orientation matrix was obtained from the first 100 frames using SMART (Siemens, 1995). The collected frames were integrated using the preliminary orientation matrix which was updated every 100 frames. Final cell parameters were obtained by refinement on the position of 6387 reflections with I>10\s(I) after integration of all the frames data using SAINT (Siemens, 1995). ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13403 _diffrn_reflns_av_R_equivalents 0.0209 _diffrn_reflns_av_sigmaI/netI 0.0366 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 32.89 _reflns_number_total 9843 _reflns_number_gt 9472 _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 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0087P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.018(15) _refine_ls_number_reflns 9843 _refine_ls_number_parameters 460 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0249 _refine_ls_R_factor_gt 0.0233 _refine_ls_wR_factor_ref 0.0580 _refine_ls_wR_factor_gt 0.0566 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _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 0.63255(3) 0.528113(19) 0.007882(19) 0.02678(5) Uani 1 1 d . . . Ag2 Ag 0.43993(3) 0.56986(2) 0.55817(2) 0.02835(5) Uani 1 1 d . . . Ag3 Ag 0.06238(3) 0.05356(2) 1.08871(2) 0.02736(5) Uani 1 1 d . . . Ag4 Ag 0.15574(3) 0.534265(18) 1.033631(18) 0.02518(4) Uani 1 1 d . . . N1A N 0.5304(3) 0.7252(2) -0.0891(2) 0.0206(4) Uani 1 1 d . . . C2A C 0.4757(4) 0.8047(3) -0.0130(3) 0.0196(4) Uani 1 1 d . . . H2A H 0.4614 0.7660 0.0824 0.034(3) Uiso 1 1 calc R . . C3A C 0.4392(3) 0.9408(3) -0.0681(3) 0.0182(4) Uani 1 1 d . . . N3A N 0.3857(3) 1.0205(3) 0.0161(3) 0.0228(4) Uani 1 1 d D . . C4A C 0.4536(4) 0.9954(3) -0.2081(3) 0.0233(5) Uani 1 1 d . . . H4A H 0.4272 1.0870 -0.2490 0.034(3) Uiso 1 1 calc R . . C5A C 0.5073(4) 0.9124(3) -0.2857(3) 0.0261(5) Uani 1 1 d . . . H5A H 0.5166 0.9466 -0.3801 0.034(3) Uiso 1 1 calc R . . C6A C 0.5471(4) 0.7787(3) -0.2236(3) 0.0220(5) Uani 1 1 d . . . H6A H 0.5873 0.7239 -0.2778 0.034(3) Uiso 1 1 calc R . . N1B N 0.7237(4) 0.3486(3) -0.1586(2) 0.0238(4) Uani 1 1 d . . . O1B O 0.8049(4) 0.4691(3) -0.2038(3) 0.0442(6) Uani 1 1 d . . . O2B O 0.5982(3) 0.3009(2) -0.0413(2) 0.0341(5) Uani 1 1 d . . . O3B O 0.7685(4) 0.2753(3) -0.2309(3) 0.0363(5) Uani 1 1 d . . . N1C N 0.7057(3) 0.4152(2) 0.1956(2) 0.0207(4) Uani 1 1 d . . . C2C C 0.7077(4) 0.4809(3) 0.2811(3) 0.0205(4) Uani 1 1 d . . . H2C H 0.6922 0.5764 0.2532 0.034(3) Uiso 1 1 calc R . . N3C N 0.7286(3) 0.4928(3) 0.4930(3) 0.0253(4) Uani 1 1 d D . . C3C C 0.7316(3) 0.4147(3) 0.4087(3) 0.0202(4) Uani 1 1 d . . . C4C C 0.7509(4) 0.2736(3) 0.4504(3) 0.0249(5) Uani 1 1 d . . . H4C H 0.7659 0.2249 0.5369 0.034(3) Uiso 1 1 calc R . . C5C C 0.7478(4) 0.2059(3) 0.3625(3) 0.0270(6) Uani 1 1 d . . . H5C H 0.7611 0.1101 0.3883 0.034(3) Uiso 1 1 calc R . . C6C C 0.7250(4) 0.2798(3) 0.2365(3) 0.0234(5) Uani 1 1 d . . . H6C H 0.7230 0.2326 0.1774 0.034(3) Uiso 1 1 calc R . . O1D O 0.4740(5) 0.8231(3) 0.4676(2) 0.0456(6) Uani 1 1 d . . . N1D N 0.4983(4) 0.8594(3) 0.3419(3) 0.0281(5) Uani 1 1 d . . . O2D O 0.5257(5) 0.9846(3) 0.2636(3) 0.0486(7) Uani 1 1 d . . . O3D O 0.4966(6) 0.7690(3) 0.2925(3) 0.0519(8) Uani 1 1 d . . . N1E N 0.2314(4) 0.3566(2) 0.8665(2) 0.0248(5) Uani 1 1 d . . . O1E O 0.3062(4) 0.4816(2) 0.8129(2) 0.0318(4) Uani 1 1 d . . . O2E O 0.1282(3) 0.3083(2) 0.9932(2) 0.0320(5) Uani 1 1 d . . . O3E O 0.2580(5) 0.2831(3) 0.7966(3) 0.0433(7) Uani 1 1 d . . . N1F N 0.0400(3) 0.7140(2) 0.9175(2) 0.0219(4) Uani 1 1 d . . . C2F C -0.0312(4) 0.7996(3) 0.9831(3) 0.0204(4) Uani 1 1 d . . . H2F H -0.0467 0.7718 1.0783 0.034(3) Uiso 1 1 calc R . . C3F C -0.0828(3) 0.9273(3) 0.9168(3) 0.0202(4) Uani 1 1 d . . . N3F N -0.1551(3) 1.0120(3) 0.9946(3) 0.0247(4) Uani 1 1 d D . . C4F C -0.0562(4) 0.9688(3) 0.7766(3) 0.0235(5) Uani 1 1 d . . . H4F H -0.0873 1.0562 0.7281 0.034(3) Uiso 1 1 calc R . . C5F C 0.0163(4) 0.8808(3) 0.7084(3) 0.0250(5) Uani 1 1 d . . . H5F H 0.0341 0.9067 0.6129 0.034(3) Uiso 1 1 calc R . . C6F C 0.0624(4) 0.7542(3) 0.7822(3) 0.0242(5) Uani 1 1 d . . . H6F H 0.1115 0.6939 0.7355 0.034(3) Uiso 1 1 calc R . . N1G N -0.0189(4) -0.1716(3) 1.3730(3) 0.0282(5) Uani 1 1 d . . . O1G O 0.0154(4) -0.0439(2) 1.3371(3) 0.0410(6) Uani 1 1 d . . . O2G O -0.0348(5) -0.2202(3) 1.2874(3) 0.0433(7) Uani 1 1 d . . . O3G O -0.0403(4) -0.2526(3) 1.4935(3) 0.0436(6) Uani 1 1 d . . . N1H N 0.2178(3) 0.4242(2) 1.2246(2) 0.0211(4) Uani 1 1 d . . . C2H C 0.1923(3) 0.4885(3) 1.3149(3) 0.0199(4) Uani 1 1 d . . . H2H H 0.1746 0.5836 1.2854 0.034(3) Uiso 1 1 calc R . . C3H C 0.1910(3) 0.4203(3) 1.4505(3) 0.0193(4) Uani 1 1 d . . . N3H N 0.1601(3) 0.4934(3) 1.5412(2) 0.0241(4) Uani 1 1 d D . . C4H C 0.2251(4) 0.2815(3) 1.4914(3) 0.0244(5) Uani 1 1 d . . . H4H H 0.2289 0.2329 1.5816 0.034(3) Uiso 1 1 calc R . . C5H C 0.2532(4) 0.2167(3) 1.3977(3) 0.0256(5) Uani 1 1 d . . . H5H H 0.2765 0.1228 1.4233 0.034(3) Uiso 1 1 calc R . . C6H C 0.2471(4) 0.2906(3) 1.2652(3) 0.0235(5) Uani 1 1 d . . . H6H H 0.2642 0.2448 1.2024 0.034(3) Uiso 1 1 calc R . . H31A H 0.391(7) 0.981(5) 0.097(3) 0.048(5) Uiso 1 1 d D . . H32A H 0.435(7) 1.105(3) -0.029(5) 0.048(5) Uiso 1 1 d D . . H31C H 0.801(6) 0.568(3) 0.443(5) 0.048(5) Uiso 1 1 d D . . H32C H 0.756(7) 0.441(4) 0.561(4) 0.048(5) Uiso 1 1 d D . . H31F H -0.244(5) 0.978(5) 1.070(3) 0.048(5) Uiso 1 1 d D . . H32F H -0.168(7) 1.089(3) 0.941(4) 0.048(5) Uiso 1 1 d D . . H31H H 0.126(7) 0.570(3) 1.511(5) 0.048(5) Uiso 1 1 d D . . H32H H 0.104(6) 0.445(5) 1.621(3) 0.048(5) Uiso 1 1 d 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 0.03958(11) 0.01964(9) 0.02209(9) -0.00797(7) -0.01189(8) 0.00754(8) Ag2 0.02590(9) 0.03444(11) 0.02472(9) -0.01296(8) -0.00682(7) 0.00174(8) Ag3 0.02602(9) 0.02359(9) 0.03438(11) -0.01251(8) -0.01119(8) 0.00266(7) Ag4 0.03792(11) 0.01880(8) 0.01965(9) -0.00634(7) -0.01210(8) 0.00629(7) N1A 0.0245(10) 0.0176(9) 0.0198(9) -0.0076(8) -0.0072(8) 0.0008(7) C2A 0.0217(10) 0.0208(11) 0.0166(10) -0.0066(8) -0.0076(8) 0.0024(8) C3A 0.0157(9) 0.0189(10) 0.0199(10) -0.0072(8) -0.0061(8) 0.0011(7) N3A 0.0234(10) 0.0215(10) 0.0261(10) -0.0111(8) -0.0096(8) 0.0037(8) C4A 0.0239(11) 0.0218(11) 0.0217(11) -0.0034(9) -0.0104(9) 0.0034(9) C5A 0.0325(14) 0.0255(13) 0.0176(11) -0.0029(9) -0.0113(10) 0.0009(10) C6A 0.0260(11) 0.0205(12) 0.0190(11) -0.0077(9) -0.0072(9) 0.0008(9) N1B 0.0300(11) 0.0218(10) 0.0217(10) -0.0103(9) -0.0091(9) 0.0055(8) O1B 0.0556(15) 0.0256(11) 0.0341(12) -0.0139(9) 0.0092(11) -0.0118(10) O2B 0.0416(12) 0.0299(11) 0.0233(10) -0.0097(8) -0.0022(9) -0.0073(9) O3B 0.0598(16) 0.0256(11) 0.0301(11) -0.0173(9) -0.0163(11) 0.0149(10) N1C 0.0217(10) 0.0198(10) 0.0180(9) -0.0056(8) -0.0052(8) 0.0027(7) C2C 0.0238(11) 0.0164(10) 0.0205(10) -0.0067(8) -0.0070(9) 0.0023(8) N3C 0.0233(10) 0.0315(12) 0.0246(11) -0.0132(10) -0.0096(9) 0.0018(9) C3C 0.0139(9) 0.0241(11) 0.0193(10) -0.0058(9) -0.0045(8) 0.0003(8) C4C 0.0220(11) 0.0247(12) 0.0247(12) -0.0039(10) -0.0098(9) 0.0054(9) C5C 0.0260(13) 0.0180(12) 0.0318(14) -0.0054(10) -0.0081(11) 0.0060(9) C6C 0.0225(11) 0.0225(12) 0.0249(13) -0.0105(10) -0.0059(9) 0.0037(9) O1D 0.0818(19) 0.0358(13) 0.0187(10) -0.0106(9) -0.0162(11) -0.0010(12) N1D 0.0335(12) 0.0293(12) 0.0207(10) -0.0095(9) -0.0082(9) 0.0020(10) O2D 0.0730(19) 0.0280(12) 0.0377(13) -0.0019(10) -0.0219(13) -0.0012(12) O3D 0.093(2) 0.0460(16) 0.0358(14) -0.0287(13) -0.0320(16) 0.0183(16) N1E 0.0370(13) 0.0182(10) 0.0212(10) -0.0085(8) -0.0116(9) 0.0092(9) O1E 0.0457(12) 0.0215(9) 0.0214(9) -0.0066(7) -0.0047(8) 0.0003(8) O2E 0.0435(12) 0.0217(9) 0.0214(9) -0.0067(8) -0.0011(9) -0.0004(8) O3E 0.083(2) 0.0274(12) 0.0265(11) -0.0171(9) -0.0202(13) 0.0185(12) N1F 0.0272(11) 0.0192(10) 0.0196(10) -0.0068(8) -0.0093(8) 0.0019(8) C2F 0.0247(11) 0.0183(10) 0.0172(10) -0.0056(8) -0.0076(9) 0.0033(8) C3F 0.0162(10) 0.0212(11) 0.0232(11) -0.0086(9) -0.0066(8) 0.0014(8) N3F 0.0262(11) 0.0215(10) 0.0303(12) -0.0128(9) -0.0115(9) 0.0091(8) C4F 0.0241(11) 0.0237(12) 0.0224(11) -0.0042(9) -0.0126(9) 0.0033(9) C5F 0.0274(13) 0.0262(13) 0.0203(11) -0.0069(10) -0.0088(10) -0.0001(10) C6F 0.0262(12) 0.0277(13) 0.0203(11) -0.0108(10) -0.0082(9) 0.0012(10) N1G 0.0370(13) 0.0249(11) 0.0260(11) -0.0114(9) -0.0131(10) 0.0088(10) O1G 0.0658(17) 0.0216(10) 0.0401(13) -0.0145(9) -0.0209(12) 0.0074(10) O2G 0.073(2) 0.0306(13) 0.0313(12) -0.0161(10) -0.0202(13) -0.0001(12) O3G 0.0750(19) 0.0305(11) 0.0289(11) -0.0103(9) -0.0239(12) 0.0133(11) N1H 0.0208(10) 0.0216(10) 0.0190(9) -0.0062(8) -0.0063(8) 0.0030(7) C2H 0.0205(10) 0.0196(10) 0.0189(10) -0.0059(9) -0.0076(8) 0.0036(8) C3H 0.0158(9) 0.0237(11) 0.0181(10) -0.0077(9) -0.0056(8) -0.0008(8) N3H 0.0223(10) 0.0294(11) 0.0195(10) -0.0086(9) -0.0067(8) 0.0029(8) C4H 0.0235(11) 0.0245(12) 0.0220(11) -0.0023(9) -0.0112(9) 0.0022(9) C5H 0.0270(13) 0.0192(11) 0.0276(13) -0.0042(10) -0.0110(10) 0.0029(9) C6H 0.0230(11) 0.0245(12) 0.0219(12) -0.0091(10) -0.0059(9) 0.0032(9) _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 N1A 2.216(2) . ? Ag1 N1C 2.228(2) . ? Ag1 O1B 2.562(2) . ? Ag2 N3C 2.297(2) . ? Ag2 N3H 2.340(2) 1_554 ? Ag2 O1D 2.445(3) . ? Ag2 O1E 2.461(2) . ? Ag3 N3F 2.317(2) 1_545 ? Ag3 N3A 2.369(3) 1_546 ? Ag3 O1G 2.456(3) . ? Ag3 O2E 2.463(2) . ? Ag4 N1H 2.207(2) . ? Ag4 N1F 2.216(2) . ? Ag4 O2E 2.570(2) . ? Ag4 O1E 2.583(2) . ? N1A C6A 1.345(3) . ? N1A C2A 1.354(3) . ? C2A C3A 1.396(4) . ? C2A H2A 0.9500 . ? C3A C4A 1.407(4) . ? C3A N3A 1.422(4) . ? N3A Ag3 2.369(3) 1_564 ? N3A H31A 0.85(2) . ? N3A H32A 0.85(2) . ? C4A C5A 1.396(4) . ? C4A H4A 0.9500 . ? C5A C6A 1.396(4) . ? C5A H5A 0.9500 . ? C6A H6A 0.9500 . ? N1B O1B 1.247(3) . ? N1B O2B 1.248(3) . ? N1B O3B 1.262(3) . ? N1C C6C 1.342(4) . ? N1C C2C 1.354(3) . ? C2C C3C 1.398(4) . ? C2C H2C 0.9500 . ? N3C C3C 1.433(4) . ? N3C H31C 0.85(2) . ? N3C H32C 0.84(2) . ? C3C C4C 1.397(4) . ? C4C C5C 1.394(4) . ? C4C H4C 0.9500 . ? C5C C6C 1.392(4) . ? C5C H5C 0.9500 . ? C6C H6C 0.9500 . ? O1D N1D 1.247(3) . ? N1D O3D 1.248(4) . ? N1D O2D 1.252(4) . ? N1E O3E 1.242(3) . ? N1E O1E 1.265(3) . ? N1E O2E 1.265(3) . ? N1F C2F 1.347(3) . ? N1F C6F 1.349(3) . ? C2F C3F 1.394(4) . ? C2F H2F 0.9500 . ? C3F C4F 1.391(4) . ? C3F N3F 1.432(4) . ? N3F Ag3 2.317(2) 1_565 ? N3F H31F 0.83(2) . ? N3F H32F 0.83(2) . ? C4F C5F 1.389(4) . ? C4F H4F 0.9500 . ? C5F C6F 1.392(4) . ? C5F H5F 0.9500 . ? C6F H6F 0.9500 . ? N1G O1G 1.246(3) . ? N1G O3G 1.250(3) . ? N1G O2G 1.256(4) . ? N1H C6H 1.344(4) . ? N1H C2H 1.353(3) . ? C2H C3H 1.403(3) . ? C2H H2H 0.9500 . ? C3H C4H 1.403(4) . ? C3H N3H 1.424(3) . ? N3H Ag2 2.340(2) 1_556 ? N3H H31H 0.82(2) . ? N3H H32H 0.80(2) . ? C4H C5H 1.388(4) . ? C4H H4H 0.9500 . ? C5H C6H 1.402(4) . ? C5H H5H 0.9500 . ? C6H H6H 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 N1A Ag1 N1C 140.07(8) . . ? N1A Ag1 O1B 101.29(9) . . ? N1C Ag1 O1B 114.96(9) . . ? N3C Ag2 N3H 126.29(9) . 1_554 ? N3C Ag2 O1D 110.83(10) . . ? N3H Ag2 O1D 107.17(10) 1_554 . ? N3C Ag2 O1E 108.79(9) . . ? N3H Ag2 O1E 92.70(8) 1_554 . ? O1D Ag2 O1E 108.88(7) . . ? N3F Ag3 N3A 124.98(9) 1_545 1_546 ? N3F Ag3 O1G 124.27(9) 1_545 . ? N3A Ag3 O1G 94.87(10) 1_546 . ? N3F Ag3 O2E 103.22(9) 1_545 . ? N3A Ag3 O2E 94.44(8) 1_546 . ? O1G Ag3 O2E 111.38(8) . . ? N1H Ag4 N1F 146.94(9) . . ? N1H Ag4 O2E 91.39(8) . . ? N1F Ag4 O2E 117.91(8) . . ? N1H Ag4 O1E 121.44(8) . . ? N1F Ag4 O1E 90.62(8) . . ? O2E Ag4 O1E 49.83(6) . . ? C6A N1A C2A 118.7(2) . . ? C6A N1A Ag1 123.72(18) . . ? C2A N1A Ag1 116.81(17) . . ? N1A C2A C3A 123.0(2) . . ? N1A C2A H2A 118.5 . . ? C3A C2A H2A 118.5 . . ? C2A C3A C4A 118.0(2) . . ? C2A C3A N3A 120.6(2) . . ? C4A C3A N3A 121.3(2) . . ? C3A N3A Ag3 116.81(16) . 1_564 ? C3A N3A H31A 114(3) . . ? Ag3 N3A H31A 97(3) 1_564 . ? C3A N3A H32A 112(3) . . ? Ag3 N3A H32A 99(3) 1_564 . ? H31A N3A H32A 118(4) . . ? C5A C4A C3A 118.7(2) . . ? C5A C4A H4A 120.7 . . ? C3A C4A H4A 120.7 . . ? C4A C5A C6A 119.6(2) . . ? C4A C5A H5A 120.2 . . ? C6A C5A H5A 120.2 . . ? N1A C6A C5A 121.9(3) . . ? N1A C6A H6A 119.0 . . ? C5A C6A H6A 119.0 . . ? O1B N1B O2B 119.6(2) . . ? O1B N1B O3B 120.2(2) . . ? O2B N1B O3B 120.2(2) . . ? N1B O1B Ag1 97.73(16) . . ? C6C N1C C2C 118.2(2) . . ? C6C N1C Ag1 122.69(19) . . ? C2C N1C Ag1 118.57(17) . . ? N1C C2C C3C 123.0(2) . . ? N1C C2C H2C 118.5 . . ? C3C C2C H2C 118.5 . . ? C3C N3C Ag2 111.09(16) . . ? C3C N3C H31C 109(3) . . ? Ag2 N3C H31C 101(3) . . ? C3C N3C H32C 107(3) . . ? Ag2 N3C H32C 113(3) . . ? H31C N3C H32C 116(5) . . ? C4C C3C C2C 118.3(2) . . ? C4C C3C N3C 122.9(2) . . ? C2C C3C N3C 118.8(2) . . ? C3C C4C C5C 118.7(3) . . ? C3C C4C H4C 120.7 . . ? C5C C4C H4C 120.7 . . ? C6C C5C C4C 119.5(3) . . ? C6C C5C H5C 120.3 . . ? C4C C5C H5C 120.3 . . ? N1C C6C C5C 122.4(3) . . ? N1C C6C H6C 118.8 . . ? C5C C6C H6C 118.8 . . ? N1D O1D Ag2 105.40(19) . . ? O3D N1D O1D 119.3(3) . . ? O3D N1D O2D 119.1(3) . . ? O1D N1D O2D 121.6(3) . . ? O3E N1E O1E 120.9(3) . . ? O3E N1E O2E 120.8(2) . . ? O1E N1E O2E 118.2(2) . . ? N1E O1E Ag2 112.96(17) . . ? N1E O1E Ag4 95.64(16) . . ? Ag2 O1E Ag4 147.98(10) . . ? N1E O2E Ag3 112.35(17) . . ? N1E O2E Ag4 96.25(16) . . ? Ag3 O2E Ag4 149.03(10) . . ? C2F N1F C6F 118.4(2) . . ? C2F N1F Ag4 115.94(17) . . ? C6F N1F Ag4 124.8(2) . . ? N1F C2F C3F 122.7(2) . . ? N1F C2F H2F 118.7 . . ? C3F C2F H2F 118.7 . . ? C2F C3F C4F 118.4(2) . . ? C2F C3F N3F 118.7(2) . . ? C4F C3F N3F 122.8(2) . . ? C3F N3F Ag3 109.70(16) . 1_565 ? C3F N3F H31F 119(3) . . ? Ag3 N3F H31F 95(4) 1_565 . ? C3F N3F H32F 109(3) . . ? Ag3 N3F H32F 107(3) 1_565 . ? H31F N3F H32F 116(5) . . ? C5F C4F C3F 119.2(2) . . ? C5F C4F H4F 120.4 . . ? C3F C4F H4F 120.4 . . ? C4F C5F C6F 118.9(3) . . ? C4F C5F H5F 120.5 . . ? C6F C5F H5F 120.5 . . ? N1F C6F C5F 122.3(3) . . ? N1F C6F H6F 118.8 . . ? C5F C6F H6F 118.8 . . ? O1G N1G O3G 121.1(3) . . ? O1G N1G O2G 119.7(3) . . ? O3G N1G O2G 119.2(3) . . ? N1G O1G Ag3 105.17(19) . . ? C6H N1H C2H 118.8(2) . . ? C6H N1H Ag4 123.25(19) . . ? C2H N1H Ag4 116.96(17) . . ? N1H C2H C3H 122.6(2) . . ? N1H C2H H2H 118.7 . . ? C3H C2H H2H 118.7 . . ? C2H C3H C4H 118.3(2) . . ? C2H C3H N3H 119.8(2) . . ? C4H C3H N3H 121.9(2) . . ? C3H N3H Ag2 113.22(16) . 1_556 ? C3H N3H H31H 114(4) . . ? Ag2 N3H H31H 97(4) 1_556 . ? C3H N3H H32H 113(4) . . ? Ag2 N3H H32H 100(4) 1_556 . ? H31H N3H H32H 117(5) . . ? C5H C4H C3H 118.7(2) . . ? C5H C4H H4H 120.6 . . ? C3H C4H H4H 120.6 . . ? C4H C5H C6H 119.7(3) . . ? C4H C5H H5H 120.2 . . ? C6H C5H H5H 120.2 . . ? N1H C6H C5H 121.9(3) . . ? N1H C6H H6H 119.1 . . ? C5H C6H H6H 119.1 . . ? 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 N1C Ag1 N1A C6A 161.73(19) . . . . ? O1B Ag1 N1A C6A 6.4(2) . . . . ? N1C Ag1 N1A C2A -7.8(3) . . . . ? O1B Ag1 N1A C2A -163.14(18) . . . . ? C6A N1A C2A C3A -1.3(4) . . . . ? Ag1 N1A C2A C3A 168.77(19) . . . . ? N1A C2A C3A C4A 2.4(4) . . . . ? N1A C2A C3A N3A -178.7(2) . . . . ? C2A C3A N3A Ag3 -104.8(2) . . . 1_564 ? C4A C3A N3A Ag3 74.0(3) . . . 1_564 ? C2A C3A C4A C5A -1.4(4) . . . . ? N3A C3A C4A C5A 179.8(2) . . . . ? C3A C4A C5A C6A -0.7(4) . . . . ? C2A N1A C6A C5A -0.9(4) . . . . ? Ag1 N1A C6A C5A -170.2(2) . . . . ? C4A C5A C6A N1A 1.9(4) . . . . ? O2B N1B O1B Ag1 1.1(3) . . . . ? O3B N1B O1B Ag1 -178.7(2) . . . . ? N1A Ag1 O1B N1B -127.5(2) . . . . ? N1C Ag1 O1B N1B 69.7(2) . . . . ? N1A Ag1 N1C C6C 164.68(18) . . . . ? O1B Ag1 N1C C6C -42.1(2) . . . . ? N1A Ag1 N1C C2C -6.9(2) . . . . ? O1B Ag1 N1C C2C 146.24(18) . . . . ? C6C N1C C2C C3C 0.9(4) . . . . ? Ag1 N1C C2C C3C 172.91(18) . . . . ? N3H Ag2 N3C C3C 14.0(2) 1_554 . . . ? O1D Ag2 N3C C3C -118.12(18) . . . . ? O1E Ag2 N3C C3C 122.20(17) . . . . ? N1C C2C C3C C4C -1.1(4) . . . . ? N1C C2C C3C N3C -179.0(2) . . . . ? Ag2 N3C C3C C4C -115.2(2) . . . . ? Ag2 N3C C3C C2C 62.5(3) . . . . ? C2C C3C C4C C5C 0.7(4) . . . . ? N3C C3C C4C C5C 178.5(2) . . . . ? C3C C4C C5C C6C -0.2(4) . . . . ? C2C N1C C6C C5C -0.3(4) . . . . ? Ag1 N1C C6C C5C -172.0(2) . . . . ? C4C C5C C6C N1C 0.0(4) . . . . ? N3C Ag2 O1D N1D 75.6(2) . . . . ? N3H Ag2 O1D N1D -65.7(2) 1_554 . . . ? O1E Ag2 O1D N1D -164.8(2) . . . . ? Ag2 O1D N1D O3D 1.4(4) . . . . ? Ag2 O1D N1D O2D -178.1(3) . . . . ? O3E N1E O1E Ag2 12.7(4) . . . . ? O2E N1E O1E Ag2 -167.1(2) . . . . ? O3E N1E O1E Ag4 178.0(3) . . . . ? O2E N1E O1E Ag4 -1.8(3) . . . . ? N3C Ag2 O1E N1E -79.2(2) . . . . ? N3H Ag2 O1E N1E 50.8(2) 1_554 . . . ? O1D Ag2 O1E N1E 159.9(2) . . . . ? N3C Ag2 O1E Ag4 129.3(2) . . . . ? N3H Ag2 O1E Ag4 -100.7(2) 1_554 . . . ? O1D Ag2 O1E Ag4 8.4(2) . . . . ? N1H Ag4 O1E N1E 62.4(2) . . . . ? N1F Ag4 O1E N1E -126.10(18) . . . . ? O2E Ag4 O1E N1E 1.02(16) . . . . ? N1H Ag4 O1E Ag2 -143.80(19) . . . . ? N1F Ag4 O1E Ag2 27.7(2) . . . . ? O2E Ag4 O1E Ag2 154.8(3) . . . . ? O3E N1E O2E Ag3 14.1(3) . . . . ? O1E N1E O2E Ag3 -166.1(2) . . . . ? O3E N1E O2E Ag4 -178.0(3) . . . . ? O1E N1E O2E Ag4 1.8(3) . . . . ? N3F Ag3 O2E N1E -74.1(2) 1_545 . . . ? N3A Ag3 O2E N1E 53.4(2) 1_546 . . . ? O1G Ag3 O2E N1E 150.4(2) . . . . ? N3F Ag3 O2E Ag4 129.8(2) 1_545 . . . ? N3A Ag3 O2E Ag4 -102.6(2) 1_546 . . . ? O1G Ag3 O2E Ag4 -5.6(2) . . . . ? N1H Ag4 O2E N1E -132.50(18) . . . . ? N1F Ag4 O2E N1E 63.4(2) . . . . ? O1E Ag4 O2E N1E -1.03(16) . . . . ? N1H Ag4 O2E Ag3 25.3(2) . . . . ? N1F Ag4 O2E Ag3 -138.8(2) . . . . ? O1E Ag4 O2E Ag3 156.8(3) . . . . ? N1H Ag4 N1F C2F -2.1(3) . . . . ? O2E Ag4 N1F C2F 147.75(18) . . . . ? O1E Ag4 N1F C2F -168.66(19) . . . . ? N1H Ag4 N1F C6F 167.15(19) . . . . ? O2E Ag4 N1F C6F -43.0(2) . . . . ? O1E Ag4 N1F C6F 0.5(2) . . . . ? C6F N1F C2F C3F 0.2(4) . . . . ? Ag4 N1F C2F C3F 170.15(19) . . . . ? N1F C2F C3F C4F -1.3(4) . . . . ? N1F C2F C3F N3F -179.2(2) . . . . ? C2F C3F N3F Ag3 56.4(3) . . . 1_565 ? C4F C3F N3F Ag3 -121.5(2) . . . 1_565 ? C2F C3F C4F C5F 1.5(4) . . . . ? N3F C3F C4F C5F 179.4(2) . . . . ? C3F C4F C5F C6F -0.8(4) . . . . ? C2F N1F C6F C5F 0.6(4) . . . . ? Ag4 N1F C6F C5F -168.4(2) . . . . ? C4F C5F C6F N1F -0.3(4) . . . . ? O3G N1G O1G Ag3 176.3(3) . . . . ? O2G N1G O1G Ag3 -4.7(4) . . . . ? N3F Ag3 O1G N1G 54.8(2) 1_545 . . . ? N3A Ag3 O1G N1G -84.2(2) 1_546 . . . ? O2E Ag3 O1G N1G 179.1(2) . . . . ? N1F Ag4 N1H C6H 160.9(2) . . . . ? O2E Ag4 N1H C6H 7.3(2) . . . . ? O1E Ag4 N1H C6H -34.9(2) . . . . ? N1F Ag4 N1H C2H -7.4(3) . . . . ? O2E Ag4 N1H C2H -161.05(19) . . . . ? O1E Ag4 N1H C2H 156.80(17) . . . . ? C6H N1H C2H C3H -1.4(4) . . . . ? Ag4 N1H C2H C3H 167.43(18) . . . . ? N1H C2H C3H C4H 2.6(4) . . . . ? N1H C2H C3H N3H -178.9(2) . . . . ? C2H C3H N3H Ag2 -99.9(2) . . . 1_556 ? C4H C3H N3H Ag2 78.5(3) . . . 1_556 ? C2H C3H C4H C5H -1.8(4) . . . . ? N3H C3H C4H C5H 179.7(2) . . . . ? C3H C4H C5H C6H 0.0(4) . . . . ? C2H N1H C6H C5H -0.5(4) . . . . ? Ag4 N1H C6H C5H -168.6(2) . . . . ? C4H C5H C6H N1H 1.2(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3A H31A O2D 0.85(2) 2.38(3) 3.135(4) 148(4) . N3C H31C O2G 0.85(2) 2.29(3) 3.129(4) 171(5) 1_664 N3C H31C O3G 0.85(2) 2.53(4) 3.179(4) 134(4) 1_664 N3F H31F O2D 0.83(2) 2.30(3) 3.068(4) 154(4) 1_456 N3H H31H O3G 0.82(2) 2.22(3) 3.011(4) 162(5) 1_565 N3A H32A O2B 0.85(2) 2.32(3) 3.087(3) 150(5) 1_565 N3C H32C O3B 0.84(2) 2.36(3) 3.184(4) 168(4) 1_556 N3F H32F O3B 0.83(2) 2.36(3) 3.174(3) 167(5) 1_466 N3H H32H O1B 0.80(2) 2.53(4) 3.118(3) 132(4) 1_457 _diffrn_measured_fraction_theta_max 0.928 _diffrn_reflns_theta_full 32.89 _diffrn_measured_fraction_theta_full 0.928 _refine_diff_density_max 0.369 _refine_diff_density_min -0.578 _refine_diff_density_rms 0.085 data_m3 _database_code_depnum_ccdc_archive 'CCDC 265755' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H6 Ag N3 O3' _chemical_formula_weight 300.03 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 9.1400(2) _cell_length_b 7.30990(10) _cell_length_c 13.0487(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 871.82(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.286 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 2.300 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.2883 _exptl_absorpt_correction_T_max 0.8374 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8503 _diffrn_reflns_av_R_equivalents 0.0550 _diffrn_reflns_av_sigmaI/netI 0.0266 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 25.48 _reflns_number_total 878 _reflns_number_gt 745 _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 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.5179P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0071(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 878 _refine_ls_number_parameters 80 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0320 _refine_ls_R_factor_gt 0.0233 _refine_ls_wR_factor_ref 0.0653 _refine_ls_wR_factor_gt 0.0589 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.000 _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 0.70679(4) 0.2500 0.34050(3) 0.02538(18) Uani 1 2 d S . . N1 N 0.6948(3) -0.0572(4) 0.3629(2) 0.0196(6) Uani 1 1 d . . . C2 C 0.8158(3) -0.1529(5) 0.3577(2) 0.0215(7) Uani 1 1 d . . . H2 H 0.9066 -0.0902 0.3538 0.033(11) Uiso 1 1 calc R . . C3 C 0.5660(3) -0.1525(4) 0.3733(2) 0.0189(7) Uani 1 1 d . . . C4 C 0.4330(3) -0.0588(4) 0.3861(2) 0.0225(7) Uani 1 1 d . . . H4 H 0.4312 0.0711 0.3838 0.012(8) Uiso 1 1 calc R . . C5 C 0.3059(3) -0.1540(5) 0.4020(3) 0.0238(7) Uani 1 1 d . . . H5 H 0.2171 -0.0895 0.4131 0.038(11) Uiso 1 1 calc R . . N1N N 1.0510(4) 0.2500 0.3758(3) 0.0245(9) Uani 1 2 d S . . O1 O 0.9819(4) 0.2500 0.4583(3) 0.0491(11) Uani 1 2 d S . . O2 O 1.1867(4) 0.2500 0.3740(3) 0.0385(9) Uani 1 2 d S . . O3 O 0.9807(4) 0.2500 0.2931(3) 0.0355(8) Uani 1 2 d S . . 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 0.0220(2) 0.0164(2) 0.0377(3) 0.000 -0.00084(15) 0.000 N1 0.0218(14) 0.0154(13) 0.0217(13) -0.0016(10) -0.0003(10) -0.0024(11) C2 0.0213(15) 0.0184(18) 0.0247(16) 0.0001(13) -0.0006(12) -0.0017(14) C3 0.0217(16) 0.0196(17) 0.0155(14) 0.0004(12) -0.0006(11) 0.0004(13) C4 0.0275(17) 0.0189(17) 0.0210(16) 0.0013(13) 0.0008(13) 0.0027(13) C5 0.0213(16) 0.0257(17) 0.0245(17) -0.0021(14) 0.0019(13) 0.0023(14) N1N 0.021(2) 0.015(2) 0.037(2) 0.000 -0.0012(18) 0.000 O1 0.035(2) 0.084(3) 0.029(2) 0.000 0.0027(17) 0.000 O2 0.0167(17) 0.032(2) 0.067(3) 0.000 0.0000(16) 0.000 O3 0.0274(18) 0.055(2) 0.0238(18) 0.000 0.0030(15) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.267(3) . ? Ag1 N1 2.267(3) 7_565 ? Ag1 O3 2.579(3) . ? N1 C2 1.310(4) . ? N1 C3 1.375(4) . ? C2 C2 1.419(7) 7 ? C2 H2 0.9500 . ? C3 C4 1.406(4) . ? C3 C3 1.425(6) 7 ? C4 C5 1.370(4) . ? C4 H4 0.9500 . ? C5 C5 1.404(7) 7 ? C5 H5 0.9500 . ? N1N O1 1.248(5) . ? N1N O2 1.241(5) . ? N1N O3 1.257(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N1 164.19(13) . 7_565 ? N1 Ag1 O3 94.46(6) . . ? N1 Ag1 O3 94.46(6) 7_565 . ? C2 N1 C3 117.2(3) . . ? C2 N1 Ag1 118.8(2) . . ? C3 N1 Ag1 123.8(2) . . ? N1 C2 C2 122.27(19) . 7 ? N1 C2 H2 118.9 . . ? C2 C2 H2 118.9 7 . ? N1 C3 C4 120.4(3) . . ? N1 C3 C3 120.46(17) . 7 ? C4 C3 C3 119.18(18) . 7 ? C5 C4 C3 120.3(3) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C5 120.53(19) . 7 ? C4 C5 H5 119.7 . . ? C5 C5 H5 119.7 7 . ? O1 N1N O2 121.5(4) . . ? O1 N1N O3 118.9(4) . . ? O2 N1N O3 119.7(4) . . ? N1N O3 Ag1 106.9(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Ag1 N1 C2 -118.3(4) 7_565 . . . ? O3 Ag1 N1 C2 6.0(2) . . . . ? N1 Ag1 N1 C3 67.3(6) 7_565 . . . ? O3 Ag1 N1 C3 -168.4(2) . . . . ? C3 N1 C2 C2 3.0(3) . . . 7 ? Ag1 N1 C2 C2 -171.77(7) . . . 7 ? C2 N1 C3 C4 175.8(3) . . . . ? Ag1 N1 C3 C4 -9.7(4) . . . . ? C2 N1 C3 C3 -2.9(3) . . . 7 ? Ag1 N1 C3 C3 171.54(9) . . . 7 ? N1 C3 C4 C5 -176.5(3) . . . . ? C3 C3 C4 C5 2.3(4) 7 . . . ? C3 C4 C5 C5 -2.3(4) . . . 7 ? O1 N1N O3 Ag1 0.0 . . . . ? O2 N1N O3 Ag1 180.0 . . . . ? N1 Ag1 O3 N1N -83.47(7) . . . . ? N1 Ag1 O3 N1N 83.47(7) 7_565 . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C4 H4 O2 0.95 2.59 3.192(4) 121.4 1_455 C5 H5 O2 0.95 2.55 3.169(4) 123.1 1_455 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.48 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.853 _refine_diff_density_min -0.743 _refine_diff_density_rms 0.100 data_m1 _database_code_depnum_ccdc_archive 'CCDC 290465' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H16 Ag2 N6 O6' _chemical_formula_weight 556.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.1291(2) _cell_length_b 14.0159(1) _cell_length_c 9.0890(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.101(1) _cell_angle_gamma 90.00 _cell_volume 1672.52(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6063 _cell_measurement_theta_min 1.45 _cell_measurement_theta_max 32.92 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 1.00 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.208 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1088 _exptl_absorpt_coefficient_mu 2.387 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1988 _exptl_absorpt_correction_T_max 0.5155 _exptl_absorpt_process_details 'SADABS, Sheldrick, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 29180 _diffrn_reflns_av_R_equivalents 0.1315 _diffrn_reflns_av_sigmaI/netI 0.0814 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 32.92 _reflns_number_total 5999 _reflns_number_gt 4120 _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 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0136P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00126(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 5999 _refine_ls_number_parameters 243 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.0968 _refine_ls_wR_factor_gt 0.0841 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _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 0.91496(4) 0.14767(2) 0.34381(4) 0.02603(9) Uani 1 1 d . . . Ag2 Ag 0.41537(4) 0.15055(2) 0.68960(4) 0.02590(9) Uani 1 1 d . . . N1A N 1.0710(4) 0.1088(3) 0.4460(5) 0.0216(10) Uani 1 1 d . . . C2A C 1.1564(3) 0.1063(3) 0.3680(5) 0.0189(10) Uani 1 1 d . . . C3A C 1.2498(4) 0.1128(3) 0.4425(6) 0.0219(10) Uani 1 1 d . . . H3A H 1.3107 0.1110 0.3864 0.030(5) Uiso 1 1 calc R . . N4A N 1.2573(3) 0.1214(3) 0.5881(4) 0.0185(8) Uani 1 1 d . . . C5A C 1.1716(3) 0.1229(3) 0.6671(6) 0.0196(9) Uani 1 1 d . . . C6A C 1.0758(5) 0.1143(3) 0.5925(5) 0.0189(10) Uani 1 1 d . . . H6A H 1.0147 0.1124 0.6483 0.030(5) Uiso 1 1 calc R . . C7A C 1.1510(4) 0.0982(3) 0.2054(5) 0.0270(11) Uani 1 1 d . . . H7A1 H 1.1033 0.0473 0.1785 0.055(4) Uiso 1 1 calc R . . H7A2 H 1.2187 0.0832 0.1665 0.055(4) Uiso 1 1 calc R . . H7A3 H 1.1274 0.1588 0.1637 0.055(4) Uiso 1 1 calc R . . C8A C 1.1754(4) 0.1347(3) 0.8304(5) 0.0261(10) Uani 1 1 d . . . H8A1 H 1.1973 0.0748 0.8759 0.055(4) Uiso 1 1 calc R . . H8A2 H 1.1076 0.1519 0.8667 0.055(4) Uiso 1 1 calc R . . H8A3 H 1.2239 0.1854 0.8555 0.055(4) Uiso 1 1 calc R . . N1B N 0.7576(3) 0.1225(3) 0.4465(5) 0.0197(8) Uani 1 1 d . . . C2B C 0.6706(4) 0.1163(3) 0.3681(5) 0.0207(10) Uani 1 1 d . . . C3B C 0.5802(6) 0.1119(3) 0.4417(5) 0.0220(10) Uani 1 1 d . . . H3B H 0.5198 0.1072 0.3844 0.030(5) Uiso 1 1 calc R . . N4B N 0.5699(3) 0.1136(3) 0.5885(4) 0.0202(10) Uani 1 1 d . . . C5B C 0.6595(3) 0.1170(3) 0.6661(6) 0.0202(9) Uani 1 1 d . . . C6B C 0.7495(4) 0.1225(3) 0.5936(5) 0.0203(9) Uani 1 1 d . . . H6B H 0.8102 0.1265 0.6502 0.030(5) Uiso 1 1 calc R . . C7B C 0.6748(4) 0.1193(4) 0.2047(6) 0.0257(10) Uani 1 1 d . . . H7B1 H 0.7052 0.1798 0.1730 0.055(4) Uiso 1 1 calc R . . H7B2 H 0.6057 0.1140 0.1646 0.055(4) Uiso 1 1 calc R . . H7B3 H 0.7163 0.0661 0.1687 0.055(4) Uiso 1 1 calc R . . C8B C 0.6519(4) 0.1178(4) 0.8290(5) 0.0272(10) Uani 1 1 d . . . H8B1 H 0.6089 0.1712 0.8601 0.055(4) Uiso 1 1 calc R . . H8B2 H 0.7201 0.1251 0.8717 0.055(4) Uiso 1 1 calc R . . H8B3 H 0.6219 0.0577 0.8627 0.055(4) Uiso 1 1 calc R . . N1 N 0.9140(4) 0.1506(2) 0.0124(3) 0.0198(7) Uani 1 1 d . . . O11 O 0.9154(4) 0.1666(2) -0.1234(3) 0.0359(8) Uani 1 1 d . . . O12 O 0.9045(4) 0.0693(2) 0.0613(4) 0.0351(8) Uani 1 1 d . . . O13 O 0.9223(3) 0.22002(19) 0.0994(3) 0.0308(7) Uani 1 1 d . . . N2 N 0.4127(4) 0.3477(2) 0.5193(4) 0.0194(7) Uani 1 1 d . . . O21 O 0.4072(4) 0.4268(2) 0.4634(4) 0.0386(8) Uani 1 1 d . . . O22 O 0.4227(3) 0.2752(2) 0.4376(3) 0.0290(7) Uani 1 1 d . . . O23 O 0.4103(4) 0.3357(2) 0.6559(3) 0.0371(8) 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 0.01720(16) 0.0409(2) 0.02000(18) 0.00197(12) -0.0016(2) -0.00019(17) Ag2 0.01744(16) 0.0406(2) 0.01964(18) -0.00129(12) -0.0007(2) -0.00101(16) N1A 0.021(3) 0.0251(19) 0.019(2) 0.0038(16) 0.000(2) 0.0020(17) C2A 0.018(2) 0.019(2) 0.020(2) -0.0015(17) 0.0021(18) -0.0002(16) C3A 0.017(2) 0.024(2) 0.025(3) 0.001(2) -0.001(2) 0.0001(19) N4A 0.0174(18) 0.0231(18) 0.015(2) 0.0003(14) -0.0043(17) -0.0016(15) C5A 0.019(2) 0.017(2) 0.022(3) -0.0028(18) -0.003(2) 0.0017(17) C6A 0.011(2) 0.027(2) 0.019(2) 0.0050(18) -0.003(2) -0.001(2) C7A 0.024(2) 0.039(3) 0.018(2) -0.001(2) -0.003(2) -0.0001(19) C8A 0.022(2) 0.038(3) 0.019(3) -0.0005(19) 0.0003(19) -0.0008(19) N1B 0.0182(19) 0.0192(18) 0.022(2) -0.0068(16) 0.001(2) 0.0002(16) C2B 0.022(2) 0.020(2) 0.021(3) -0.0031(18) 0.0025(19) 0.0029(17) C3B 0.023(2) 0.025(2) 0.018(2) -0.0059(19) -0.005(3) -0.002(3) N4B 0.011(3) 0.0287(19) 0.021(2) -0.0006(15) -0.0010(17) -0.0015(15) C5B 0.019(2) 0.022(2) 0.020(3) 0.0006(19) -0.005(2) 0.0000(17) C6B 0.018(2) 0.023(2) 0.020(3) 0.0018(18) -0.006(2) -0.0074(18) C7B 0.023(2) 0.037(3) 0.017(3) -0.006(2) 0.001(2) 0.004(2) C8B 0.022(2) 0.038(3) 0.022(3) -0.002(2) -0.001(2) -0.001(2) N1 0.0124(15) 0.033(2) 0.0139(17) 0.0007(12) -0.002(2) 0.0003(18) O11 0.0356(18) 0.055(2) 0.0172(17) -0.0007(13) -0.003(3) 0.002(2) O12 0.039(2) 0.0260(18) 0.041(2) 0.0010(13) 0.0071(19) -0.0029(17) O13 0.046(2) 0.0237(17) 0.0224(16) -0.0030(11) -0.002(2) 0.0014(17) N2 0.0124(15) 0.0303(19) 0.0155(17) -0.0021(12) -0.006(3) 0.0015(17) O21 0.050(2) 0.0264(18) 0.0395(19) 0.0013(13) -0.008(2) 0.0044(19) O22 0.0347(19) 0.0288(18) 0.0235(17) -0.0017(12) -0.0042(18) 0.0032(16) O23 0.037(2) 0.055(2) 0.0188(18) 0.0009(13) 0.002(2) -0.0012(19) _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 N1B 2.295(4) . ? Ag1 N1A 2.312(5) . ? Ag1 O13 2.444(3) . ? Ag2 N4B 2.289(4) . ? Ag2 N4A 2.306(4) 1_455 ? Ag2 O22 2.484(3) 4_566 ? N1A C2A 1.329(6) . ? N1A C6A 1.335(5) . ? C2A C3A 1.402(6) . ? C2A C7A 1.484(6) . ? C3A N4A 1.332(5) . ? C3A H3A 0.9500 . ? N4A C5A 1.337(6) . ? N4A Ag2 2.306(4) 1_655 ? C5A C6A 1.433(7) . ? C5A C8A 1.494(6) . ? C6A H6A 0.9500 . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? N1B C6B 1.342(6) . ? N1B C2B 1.348(6) . ? C2B C3B 1.365(9) . ? C2B C7B 1.487(7) . ? C3B N4B 1.341(5) . ? C3B H3B 0.9500 . ? N4B C5B 1.372(6) . ? C5B C6B 1.356(7) . ? C5B C8B 1.484(6) . ? C6B H6B 0.9500 . ? C7B H7B1 0.9800 . ? C7B H7B2 0.9800 . ? C7B H7B3 0.9800 . ? C8B H8B1 0.9800 . ? C8B H8B2 0.9800 . ? C8B H8B3 0.9800 . ? N1 O12 1.230(4) . ? N1 O11 1.254(4) . ? N1 O13 1.259(4) . ? N2 O21 1.222(4) . ? N2 O22 1.265(4) . ? N2 O23 1.253(4) . ? O22 Ag2 2.484(3) 4_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 N1B Ag1 N1A 126.69(12) . . ? N1B Ag1 O13 118.05(15) . . ? N1A Ag1 O13 115.25(15) . . ? N4B Ag2 N4A 126.66(11) . 1_455 ? N4B Ag2 O22 115.24(14) . 4_566 ? N4A Ag2 O22 118.06(14) 1_455 4_566 ? C2A N1A C6A 119.7(5) . . ? C2A N1A Ag1 122.7(3) . . ? C6A N1A Ag1 115.3(4) . . ? N1A C2A C3A 118.6(5) . . ? N1A C2A C7A 119.6(4) . . ? C3A C2A C7A 121.8(4) . . ? N4A C3A C2A 123.3(5) . . ? N4A C3A H3A 118.3 . . ? C2A C3A H3A 118.3 . . ? C3A N4A C5A 118.3(4) . . ? C3A N4A Ag2 118.6(4) . 1_655 ? C5A N4A Ag2 122.7(3) . 1_655 ? N4A C5A C6A 119.0(5) . . ? N4A C5A C8A 120.5(4) . . ? C6A C5A C8A 120.5(4) . . ? N1A C6A C5A 121.1(6) . . ? N1A C6A H6A 119.5 . . ? C5A C6A H6A 119.5 . . ? C2A C7A H7A1 109.5 . . ? C2A C7A H7A2 109.5 . . ? H7A1 C7A H7A2 109.5 . . ? C2A C7A H7A3 109.5 . . ? H7A1 C7A H7A3 109.5 . . ? H7A2 C7A H7A3 109.5 . . ? C5A C8A H8A1 109.5 . . ? C5A C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? C5A C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? C6B N1B C2B 117.2(5) . . ? C6B N1B Ag1 118.6(4) . . ? C2B N1B Ag1 123.9(3) . . ? N1B C2B C3B 118.8(5) . . ? N1B C2B C7B 119.6(4) . . ? C3B C2B C7B 121.6(4) . . ? N4B C3B C2B 125.1(6) . . ? N4B C3B H3B 117.4 . . ? C2B C3B H3B 117.4 . . ? C3B N4B C5B 115.1(5) . . ? C3B N4B Ag2 119.6(5) . . ? C5B N4B Ag2 123.1(3) . . ? N4B C5B C6B 119.9(5) . . ? N4B C5B C8B 117.0(4) . . ? C6B C5B C8B 123.0(4) . . ? N1B C6B C5B 123.8(5) . . ? N1B C6B H6B 118.1 . . ? C5B C6B H6B 118.1 . . ? C2B C7B H7B1 109.5 . . ? C2B C7B H7B2 109.5 . . ? H7B1 C7B H7B2 109.5 . . ? C2B C7B H7B3 109.5 . . ? H7B1 C7B H7B3 109.5 . . ? H7B2 C7B H7B3 109.5 . . ? C5B C8B H8B1 109.5 . . ? C5B C8B H8B2 109.5 . . ? H8B1 C8B H8B2 109.5 . . ? C5B C8B H8B3 109.5 . . ? H8B1 C8B H8B3 109.5 . . ? H8B2 C8B H8B3 109.5 . . ? O12 N1 O11 121.5(3) . . ? O12 N1 O13 119.8(3) . . ? O11 N1 O13 118.6(3) . . ? N1 O13 Ag1 104.3(2) . . ? O21 N2 O22 119.4(4) . . ? O21 N2 O23 122.1(3) . . ? O22 N2 O23 118.5(3) . . ? N2 O22 Ag2 101.1(2) . 4_565 ? 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 N1B Ag1 N1A C2A 164.8(3) . . . . ? O13 Ag1 N1A C2A -14.0(4) . . . . ? N1B Ag1 N1A C6A -32.5(4) . . . . ? O13 Ag1 N1A C6A 148.7(3) . . . . ? C6A N1A C2A C3A -2.2(6) . . . . ? Ag1 N1A C2A C3A 159.7(3) . . . . ? C6A N1A C2A C7A 178.7(4) . . . . ? Ag1 N1A C2A C7A -19.3(6) . . . . ? N1A C2A C3A N4A 0.0(7) . . . . ? C7A C2A C3A N4A 179.0(5) . . . . ? C2A C3A N4A C5A 0.8(7) . . . . ? C2A C3A N4A Ag2 -172.3(3) . . . 1_655 ? C3A N4A C5A C6A 0.5(6) . . . . ? Ag2 N4A C5A C6A 173.3(3) 1_655 . . . ? C3A N4A C5A C8A -178.5(4) . . . . ? Ag2 N4A C5A C8A -5.8(6) 1_655 . . . ? C2A N1A C6A C5A 3.6(7) . . . . ? Ag1 N1A C6A C5A -159.6(3) . . . . ? N4A C5A C6A N1A -2.7(7) . . . . ? C8A C5A C6A N1A 176.3(4) . . . . ? N1A Ag1 N1B C6B 29.2(4) . . . . ? O13 Ag1 N1B C6B -152.0(3) . . . . ? N1A Ag1 N1B C2B -157.1(3) . . . . ? O13 Ag1 N1B C2B 21.6(4) . . . . ? C6B N1B C2B C3B 0.9(6) . . . . ? Ag1 N1B C2B C3B -172.8(3) . . . . ? C6B N1B C2B C7B 178.0(4) . . . . ? Ag1 N1B C2B C7B 4.2(6) . . . . ? N1B C2B C3B N4B 0.3(7) . . . . ? C7B C2B C3B N4B -176.6(5) . . . . ? C2B C3B N4B C5B -2.2(7) . . . . ? C2B C3B N4B Ag2 161.6(4) . . . . ? N4A Ag2 N4B C3B 29.9(4) 1_455 . . . ? O22 Ag2 N4B C3B -152.2(3) 4_566 . . . ? N4A Ag2 N4B C5B -167.7(4) 1_455 . . . ? O22 Ag2 N4B C5B 10.2(4) 4_566 . . . ? C3B N4B C5B C6B 2.7(6) . . . . ? Ag2 N4B C5B C6B -160.4(4) . . . . ? C3B N4B C5B C8B -179.3(4) . . . . ? Ag2 N4B C5B C8B 17.6(6) . . . . ? C2B N1B C6B C5B -0.3(7) . . . . ? Ag1 N1B C6B C5B 173.8(4) . . . . ? N4B C5B C6B N1B -1.7(7) . . . . ? C8B C5B C6B N1B -179.5(4) . . . . ? O12 N1 O13 Ag1 0.2(6) . . . . ? O11 N1 O13 Ag1 -179.9(5) . . . . ? N1B Ag1 O13 N1 -86.2(4) . . . . ? N1A Ag1 O13 N1 92.7(4) . . . . ? O21 N2 O22 Ag2 -2.9(6) . . . 4_565 ? O23 N2 O22 Ag2 178.2(5) . . . 4_565 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C3A H3A O23 0.95 2.58 3.430(7) 148.9 4_665 C8A H8A1 O12 0.98 2.49 3.202(6) 129.5 3_756 C8A H8A2 O11 0.98 2.53 3.470(7) 159.6 1_556 C6A H6A O11 0.95 2.57 3.415(7) 148.6 1_556 C6B H6B O11 0.95 2.54 3.424(6) 155.1 1_556 C8B H8B3 O21 0.98 2.45 3.368(6) 155.3 2_646 _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 32.92 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 0.820 _refine_diff_density_min -1.157 _refine_diff_density_rms 0.162 #=== END