Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _publ_section_title ;Rings, Chains and Helicates: Dependence of Metallosupramolecular Topology on Positional Substitution within Silver(I) Complexes of Six Isomeric Bis(2-pyridyloxy)naphthalenes ; _publ_contact_author_name 'Prof. P.J.Steel' _publ_contact_author_email PETER.STEEL@CANTERBURY.AC.NZ loop_ _publ_author_name P.J.Steel "Brendan J. O'Keefe" # Attachment 'Complex5.txt' data_3bo50 _database_code_depnum_ccdc_archive 'CCDC 620549' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Complex 5' _chemical_melting_point ? _chemical_formula_moiety 'C40 H28 Ag2 N6 O10, C H4 O' _chemical_formula_sum 'C41 H32 Ag2 N6 O11' _chemical_formula_weight 1000.47 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' _symmetry_space_group_name_Hall '-P 2ybc' 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 10.902(2) _cell_length_b 20.356(5) _cell_length_c 17.467(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.410(3) _cell_angle_gamma 90.00 _cell_volume 3876.0(15) _cell_formula_units_Z 4 _cell_measurement_temperature 168(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.12 _cell_measurement_theta_max 26.38 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.55 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.714 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2008 _exptl_absorpt_coefficient_mu 1.082 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5397 _exptl_absorpt_correction_T_max 0.7736 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 168(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 'Siemens SMART CCD' _diffrn_measurement_method 'Exposures over 0.5\% \f or \w rotation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49057 _diffrn_reflns_av_R_equivalents 0.0438 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 26.38 _reflns_number_total 7873 _reflns_number_gt 5954 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SAINT (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0300P)^2^+19.7145P] 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 7873 _refine_ls_number_parameters 562 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0866 _refine_ls_R_factor_gt 0.0627 _refine_ls_wR_factor_ref 0.1347 _refine_ls_wR_factor_gt 0.1227 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 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 -0.40598(4) 0.31507(2) 0.58069(3) 0.05412(15) Uani 1 1 d . . . Ag2 Ag -1.12828(5) 0.21430(3) 1.12658(3) 0.06177(17) Uani 1 1 d . . . C1 C -0.5991(6) 0.2140(3) 0.7948(4) 0.0544(15) Uani 1 1 d . . . H1 H -0.5152 0.2257 0.8009 0.065 Uiso 1 1 calc R . . C2 C -0.6487(7) 0.2083(3) 0.7246(4) 0.0627(18) Uani 1 1 d . . . C3 C -0.7724(7) 0.1919(4) 0.7121(4) 0.075(2) Uani 1 1 d . . . H3 H -0.8048 0.1895 0.6616 0.090 Uiso 1 1 calc R . . C4 C -0.8455(7) 0.1794(4) 0.7737(4) 0.071(2) Uani 1 1 d . . . H4 H -0.9287 0.1672 0.7659 0.085 Uiso 1 1 calc R . . C4A C -0.7985(5) 0.1846(3) 0.8483(3) 0.0490(14) Uani 1 1 d . . . C5 C -0.8748(6) 0.1741(3) 0.9141(4) 0.0546(16) Uani 1 1 d . . . H5 H -0.9586 0.1624 0.9079 0.066 Uiso 1 1 calc R . . C6 C -0.8257(6) 0.1812(3) 0.9845(3) 0.0497(14) Uani 1 1 d . . . C7 C -0.7032(6) 0.1990(3) 0.9965(4) 0.0532(15) Uani 1 1 d . . . H7 H -0.6719 0.2037 1.0471 0.064 Uiso 1 1 calc R . . C8 C -0.6285(6) 0.2098(3) 0.9350(4) 0.0527(15) Uani 1 1 d . . . H8 H -0.5455 0.2225 0.9429 0.063 Uiso 1 1 calc R . . C8A C -0.6744(5) 0.2023(3) 0.8607(3) 0.0462(13) Uani 1 1 d . . . O2 O -0.5770(5) 0.2268(2) 0.6610(3) 0.0716(14) Uani 1 1 d . A . N21 N -0.4396(4) 0.2064(3) 0.5695(3) 0.0504(12) Uani 1 1 d . A . C22 C -0.5145(6) 0.1795(3) 0.6215(3) 0.0539(15) Uani 1 1 d . . . C23 C -0.5287(6) 0.1125(3) 0.6322(4) 0.0627(17) Uani 1 1 d . A . H23 H -0.5811 0.0957 0.6708 0.075 Uiso 1 1 calc R . . C24 C -0.4637(6) 0.0710(3) 0.5848(4) 0.0634(18) Uani 1 1 d . . . H24 H -0.4697 0.0248 0.5908 0.076 Uiso 1 1 calc R A . C25 C -0.3898(6) 0.0973(4) 0.5285(4) 0.0618(17) Uani 1 1 d . A . H25 H -0.3466 0.0694 0.4944 0.074 Uiso 1 1 calc R . . C26 C -0.3801(6) 0.1648(3) 0.5230(3) 0.0528(15) Uani 1 1 d . . . H26 H -0.3289 0.1827 0.4845 0.063 Uiso 1 1 calc R A . O6 O -0.9002(4) 0.17601(19) 1.0502(3) 0.0641(13) Uani 1 1 d . . . N61 N -1.0375(6) 0.1170(3) 1.1151(3) 0.0670(17) Uani 1 1 d . . . C62 C -0.9366(8) 0.1150(3) 1.0724(4) 0.072(2) Uani 1 1 d . . . C63 C -0.8724(11) 0.0583(4) 1.0570(5) 0.123(5) Uani 1 1 d . . . H63 H -0.8010 0.0593 1.0261 0.148 Uiso 1 1 calc R . . C64 C -0.9144(14) 0.0000(4) 1.0875(6) 0.170(7) Uani 1 1 d . . . H64 H -0.8714 -0.0399 1.0790 0.204 Uiso 1 1 calc R . . C65 C -1.0203(13) 0.0008(4) 1.1307(5) 0.149(6) Uani 1 1 d . . . H65 H -1.0525 -0.0389 1.1510 0.179 Uiso 1 1 calc R . . C66 C -1.0775(10) 0.0586(4) 1.1438(4) 0.105(4) Uani 1 1 d . . . H66 H -1.1491 0.0585 1.1745 0.126 Uiso 1 1 calc R . . C1' C -0.8524(14) 0.3530(5) 0.9632(6) 0.126(5) Uani 1 1 d . . . H1' H -0.8141 0.3565 1.0121 0.152 Uiso 1 1 calc R . . C2' C -0.9659(13) 0.3360(5) 0.9580(6) 0.114(5) Uani 1 1 d . . . C3' C -1.0263(9) 0.3263(5) 0.8871(5) 0.102(3) Uani 1 1 d . . . H3' H -1.1094 0.3122 0.8861 0.122 Uiso 1 1 calc R . . C4' C -0.9668(7) 0.3369(5) 0.8205(4) 0.086(3) Uani 1 1 d . . . H4' H -1.0075 0.3313 0.7727 0.103 Uiso 1 1 calc R . . C4A' C -0.8452(6) 0.3561(4) 0.8239(5) 0.069(2) Uani 1 1 d . . . C5' C -0.7749(8) 0.3635(4) 0.7521(5) 0.094(3) Uani 1 1 d . . . H5' H -0.8124 0.3579 0.7032 0.113 Uiso 1 1 calc R . . C6' C -0.6550(9) 0.3784(4) 0.7596(7) 0.115(4) Uani 1 1 d . . . C7' C -0.6030(10) 0.3889(5) 0.8328(10) 0.156(7) Uani 1 1 d . . . H7' H -0.5185 0.4001 0.8358 0.187 Uiso 1 1 calc R . . C8' C -0.6653(11) 0.3839(5) 0.8977(10) 0.160(7) Uani 1 1 d . . . H8' H -0.6275 0.3920 0.9459 0.192 Uiso 1 1 calc R . . C8A' C -0.7803(9) 0.3674(4) 0.8922(5) 0.081(3) Uani 1 1 d . . . O2' O -1.0336(9) 0.3149(3) 1.0219(3) 0.149(4) Uani 1 1 d . . . N21' N -1.1206(4) 0.3239(3) 1.1353(3) 0.0564(14) Uani 1 1 d . . . C22' C -1.0714(7) 0.3564(4) 1.0764(4) 0.072(2) Uani 1 1 d . . . C23' C -1.0641(8) 0.4231(4) 1.0718(5) 0.085(3) Uani 1 1 d . . . H23' H -1.0308 0.4441 1.0281 0.101 Uiso 1 1 calc R . . C24' C -1.1071(7) 0.4590(5) 1.1331(6) 0.094(3) Uani 1 1 d . . . H24' H -1.1023 0.5056 1.1328 0.113 Uiso 1 1 calc R . . C25' C -1.1572(7) 0.4264(5) 1.1951(6) 0.097(3) Uani 1 1 d . . . H25' H -1.1860 0.4502 1.2382 0.117 Uiso 1 1 calc R . . C26' C -1.1643(6) 0.3600(5) 1.1932(4) 0.070(2) Uani 1 1 d . . . H26' H -1.2021 0.3380 1.2348 0.084 Uiso 1 1 calc R . . O6' O -0.5798(8) 0.3763(3) 0.6961(6) 0.203(6) Uani 1 1 d . A . N61' N -0.4502(5) 0.4185(3) 0.6123(3) 0.0662(16) Uani 1 1 d . A . C62' C -0.5298(7) 0.4315(4) 0.6673(6) 0.106(4) Uani 1 1 d . . . C63' C -0.5625(8) 0.4944(5) 0.6894(7) 0.120(4) Uani 1 1 d . A . H63' H -0.6207 0.5011 0.7289 0.144 Uiso 1 1 calc R . . C64' C -0.5095(9) 0.5464(4) 0.6536(6) 0.099(3) Uani 1 1 d . . . H64' H -0.5298 0.5902 0.6673 0.119 Uiso 1 1 calc R A . C65' C -0.4256(10) 0.5338(4) 0.5968(5) 0.107(3) Uani 1 1 d . A . H65' H -0.3869 0.5691 0.5707 0.128 Uiso 1 1 calc R . . C66' C -0.3985(8) 0.4703(4) 0.5782(4) 0.080(2) Uani 1 1 d . . . H66' H -0.3401 0.4626 0.5392 0.096 Uiso 1 1 calc R A . N10 N -0.2389(5) 0.3352(3) 0.4364(3) 0.0536(13) Uani 1 1 d . . . O11A O -0.3259(9) 0.3647(5) 0.4561(6) 0.080(4) Uani 0.546(10) 1 d P A 1 O12A O -0.2082(9) 0.2829(4) 0.4810(5) 0.068(3) Uani 0.546(10) 1 d P A 1 O11B O -0.2038(9) 0.3628(5) 0.4994(5) 0.057(3) Uani 0.454(10) 1 d P A 2 O12B O -0.3363(10) 0.3098(7) 0.4308(7) 0.077(4) Uani 0.454(10) 1 d P A 2 O13 O -0.1805(5) 0.3476(3) 0.3781(3) 0.0789(15) Uani 1 1 d . A . N20 N -1.3014(6) 0.1847(5) 1.2693(4) 0.093(3) Uani 1 1 d . . . O21 O -1.3086(6) 0.2334(4) 1.2256(4) 0.109(2) Uani 1 1 d . . . O22 O -1.3447(6) 0.1860(5) 1.3343(3) 0.152(4) Uani 1 1 d . . . O23 O -1.2521(8) 0.1373(5) 1.2471(5) 0.164(4) Uani 1 1 d . . . O30 O -0.3042(8) 0.4694(4) 0.8533(6) 0.144(3) Uani 1 1 d . . . H30 H -0.2931 0.4296 0.8429 0.215 Uiso 1 1 calc R . . C30 C -0.2043(10) 0.4999(6) 0.8479(8) 0.156(6) Uani 1 1 d . . . H30A H -0.2026 0.5361 0.8850 0.234 Uiso 1 1 calc R . . H30B H -0.1964 0.5177 0.7960 0.234 Uiso 1 1 calc R . . H30C H -0.1361 0.4698 0.8585 0.234 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0522(3) 0.0619(3) 0.0486(3) -0.0159(2) 0.0168(2) -0.0132(2) Ag2 0.0496(3) 0.0894(4) 0.0465(3) 0.0131(2) 0.0152(2) 0.0094(3) C1 0.052(4) 0.054(4) 0.058(4) 0.005(3) 0.015(3) -0.002(3) C2 0.076(5) 0.061(4) 0.051(4) 0.006(3) 0.024(3) 0.001(4) C3 0.070(5) 0.098(6) 0.058(4) -0.007(4) 0.002(4) -0.004(4) C4 0.053(4) 0.092(6) 0.068(4) -0.018(4) 0.004(3) -0.014(4) C4A 0.050(3) 0.046(3) 0.050(3) -0.009(3) 0.006(3) -0.006(3) C5 0.048(3) 0.044(4) 0.072(4) -0.012(3) 0.020(3) -0.011(3) C6 0.060(4) 0.038(3) 0.052(3) -0.006(3) 0.025(3) -0.002(3) C7 0.064(4) 0.047(4) 0.048(3) -0.007(3) 0.008(3) -0.003(3) C8 0.049(3) 0.051(4) 0.058(4) 0.000(3) 0.006(3) -0.006(3) C8A 0.048(3) 0.039(3) 0.051(3) -0.003(2) 0.009(3) -0.004(2) O2 0.093(4) 0.067(3) 0.056(3) 0.016(2) 0.037(3) 0.010(3) N21 0.050(3) 0.065(3) 0.036(2) 0.000(2) 0.004(2) -0.001(2) C22 0.059(4) 0.066(4) 0.037(3) 0.007(3) 0.007(3) 0.008(3) C23 0.071(4) 0.067(4) 0.050(4) 0.017(3) 0.007(3) 0.008(4) C24 0.072(4) 0.052(4) 0.067(4) 0.010(3) 0.009(4) 0.011(3) C25 0.057(4) 0.071(5) 0.058(4) -0.005(3) 0.006(3) 0.005(3) C26 0.050(3) 0.072(4) 0.036(3) -0.003(3) 0.006(3) -0.002(3) O6 0.084(3) 0.037(2) 0.072(3) -0.011(2) 0.047(2) -0.007(2) N61 0.097(4) 0.055(3) 0.050(3) -0.016(2) 0.034(3) -0.032(3) C62 0.117(6) 0.041(4) 0.060(4) -0.015(3) 0.046(4) -0.019(4) C63 0.216(12) 0.046(4) 0.110(7) -0.010(4) 0.116(8) 0.000(6) C64 0.339(19) 0.038(4) 0.136(9) -0.018(5) 0.152(11) -0.003(7) C65 0.299(16) 0.051(5) 0.098(7) -0.025(5) 0.119(9) -0.055(7) C66 0.175(10) 0.073(5) 0.068(5) -0.028(4) 0.064(6) -0.060(6) C1' 0.229(15) 0.087(7) 0.063(6) -0.007(5) -0.012(8) 0.094(10) C2' 0.180(11) 0.090(7) 0.072(6) 0.050(5) 0.070(7) 0.086(8) C3' 0.112(7) 0.115(7) 0.080(6) 0.053(5) 0.055(5) 0.055(6) C4' 0.071(5) 0.127(7) 0.060(4) 0.029(5) 0.002(4) -0.002(5) C4A' 0.037(3) 0.065(5) 0.105(6) -0.004(4) 0.013(4) 0.000(3) C5' 0.089(6) 0.102(7) 0.093(6) -0.034(5) 0.036(5) -0.038(5) C6' 0.098(7) 0.080(6) 0.170(10) -0.075(6) 0.093(7) -0.042(5) C7' 0.076(7) 0.092(8) 0.30(2) -0.117(11) 0.045(10) -0.007(6) C8' 0.090(8) 0.094(8) 0.30(2) -0.099(11) -0.086(11) 0.038(7) C8A' 0.100(6) 0.071(5) 0.073(5) -0.034(4) -0.022(5) 0.045(5) O2' 0.294(10) 0.078(4) 0.078(4) 0.036(3) 0.118(5) 0.067(5) N21' 0.045(3) 0.088(4) 0.036(2) 0.007(3) 0.006(2) 0.022(3) C22' 0.088(5) 0.081(5) 0.048(4) 0.021(3) 0.017(4) 0.048(4) C23' 0.091(6) 0.077(5) 0.086(5) 0.019(4) 0.029(5) 0.038(5) C24' 0.065(5) 0.076(6) 0.143(8) -0.019(6) 0.022(5) 0.013(4) C25' 0.060(5) 0.123(8) 0.109(7) -0.061(6) 0.031(5) -0.020(5) C26' 0.040(3) 0.123(7) 0.046(4) -0.025(4) 0.008(3) -0.006(4) O6' 0.214(8) 0.105(5) 0.293(11) -0.126(6) 0.221(9) -0.100(6) N61' 0.050(3) 0.070(4) 0.079(4) -0.033(3) 0.028(3) -0.019(3) C62' 0.069(5) 0.084(6) 0.165(9) -0.078(6) 0.068(5) -0.049(4) C63' 0.077(6) 0.098(7) 0.185(11) -0.091(7) 0.068(6) -0.036(5) C64' 0.101(7) 0.072(6) 0.125(8) -0.054(6) 0.011(6) 0.011(5) C65' 0.173(10) 0.058(5) 0.091(6) -0.014(4) 0.045(7) -0.002(6) C66' 0.107(6) 0.063(5) 0.069(5) -0.019(4) 0.035(4) -0.007(4) N10 0.048(3) 0.069(4) 0.044(3) -0.003(3) 0.012(2) -0.004(3) O11A 0.073(7) 0.065(7) 0.101(8) 0.005(6) 0.040(6) 0.017(5) O12A 0.097(7) 0.057(6) 0.052(5) 0.001(4) -0.013(5) -0.007(5) O11B 0.077(7) 0.064(7) 0.031(5) 0.000(4) -0.001(4) -0.006(5) O12B 0.057(7) 0.094(10) 0.080(8) -0.012(7) 0.017(6) -0.035(6) O13 0.076(3) 0.113(4) 0.048(3) -0.008(3) 0.033(2) -0.020(3) N20 0.056(4) 0.170(8) 0.052(4) 0.041(5) 0.016(3) 0.006(5) O21 0.110(5) 0.141(6) 0.075(4) 0.016(4) 0.029(4) -0.011(4) O22 0.072(4) 0.330(12) 0.055(3) 0.048(5) 0.020(3) -0.027(5) O23 0.155(8) 0.172(8) 0.167(8) 0.064(6) 0.075(6) 0.096(7) O30 0.138(7) 0.117(6) 0.176(8) -0.027(6) 0.049(6) -0.017(5) C30 0.091(8) 0.131(10) 0.247(16) -0.081(10) 0.066(9) -0.044(7) _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 N61' 2.230(6) . ? Ag1 N21 2.250(5) . ? Ag1 O11A 2.559(9) . ? Ag1 Ag2 3.1829(10) 4_665 ? Ag2 N61 2.224(6) . ? Ag2 N21' 2.238(6) . ? Ag2 Ag1 3.1829(10) 4_466 ? C1 C2 1.341(9) . ? C1 C8A 1.439(8) . ? C2 C3 1.405(10) . ? C2 O2 1.415(7) . ? C3 C4 1.367(10) . ? C4 C4A 1.400(9) . ? C4A C8A 1.415(8) . ? C4A C5 1.439(8) . ? C5 C6 1.345(9) . ? C6 C7 1.399(9) . ? C6 O6 1.414(6) . ? C7 C8 1.371(8) . ? C8 C8A 1.396(8) . ? O2 C22 1.368(7) . ? N21 C22 1.342(7) . ? N21 C26 1.344(7) . ? C22 C23 1.386(9) . ? C23 C24 1.382(9) . ? C24 C25 1.382(9) . ? C25 C26 1.383(9) . ? O6 C62 1.362(7) . ? N61 C62 1.334(8) . ? N61 C66 1.363(9) . ? C62 C63 1.377(11) . ? C63 C64 1.381(11) . ? C64 C65 1.383(15) . ? C65 C66 1.352(14) . ? C1' C2' 1.288(17) . ? C1' C8A' 1.501(15) . ? C2' O2' 1.409(10) . ? C2' C3' 1.412(16) . ? C3' C4' 1.353(10) . ? C4' C4A' 1.382(10) . ? C4A' C8A' 1.403(11) . ? C4A' C5' 1.482(10) . ? C5' C6' 1.347(12) . ? C6' O6' 1.385(9) . ? C6' C7' 1.411(19) . ? C7' C8' 1.33(2) . ? C8' C8A' 1.302(14) . ? O2' C22' 1.339(8) . ? N21' C26' 1.339(8) . ? N21' C22' 1.339(8) . ? C22' C23' 1.363(11) . ? C23' C24' 1.382(11) . ? C24' C25' 1.385(13) . ? C25' C26' 1.356(12) . ? O6' C62' 1.348(11) . ? N61' C62' 1.327(8) . ? N61' C66' 1.337(9) . ? C62' C63' 1.385(11) . ? C63' C64' 1.360(13) . ? C64' C65' 1.379(12) . ? C65' C66' 1.365(11) . ? N10 O11A 1.177(10) . ? N10 O12B 1.185(11) . ? N10 O13 1.231(6) . ? N10 O11B 1.292(10) . ? N10 O12A 1.359(10) . ? N20 O23 1.171(10) . ? N20 O22 1.233(8) . ? N20 O21 1.254(9) . ? O30 C30 1.258(11) . ? 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 N61' Ag1 N21 156.07(18) . . ? N61' Ag1 O11A 85.0(3) . . ? N21 Ag1 O11A 111.8(3) . . ? N61' Ag1 Ag2 108.77(14) . 4_665 ? N21 Ag1 Ag2 89.50(13) . 4_665 ? O11A Ag1 Ag2 87.6(2) . 4_665 ? N61 Ag2 N21' 151.37(19) . . ? N61 Ag2 Ag1 103.48(15) . 4_466 ? N21' Ag2 Ag1 103.85(13) . 4_466 ? C2 C1 C8A 119.2(6) . . ? C1 C2 C3 122.9(6) . . ? C1 C2 O2 118.2(7) . . ? C3 C2 O2 118.5(6) . . ? C4 C3 C2 119.1(7) . . ? C3 C4 C4A 120.5(7) . . ? C4 C4A C8A 120.3(6) . . ? C4 C4A C5 121.5(6) . . ? C8A C4A C5 118.2(6) . . ? C6 C5 C4A 119.1(6) . . ? C5 C6 C7 122.5(5) . . ? C5 C6 O6 120.4(6) . . ? C7 C6 O6 116.8(6) . . ? C8 C7 C6 119.7(6) . . ? C7 C8 C8A 120.0(6) . . ? C8 C8A C4A 120.4(5) . . ? C8 C8A C1 121.5(6) . . ? C4A C8A C1 118.1(6) . . ? C22 O2 C2 119.3(5) . . ? C22 N21 C26 116.8(6) . . ? C22 N21 Ag1 116.2(4) . . ? C26 N21 Ag1 126.3(4) . . ? N21 C22 O2 111.2(6) . . ? N21 C22 C23 124.2(6) . . ? O2 C22 C23 124.6(6) . . ? C24 C23 C22 117.5(6) . . ? C23 C24 C25 119.6(7) . . ? C24 C25 C26 118.6(6) . . ? N21 C26 C25 123.1(6) . . ? C62 O6 C6 118.0(4) . . ? C62 N61 C66 116.5(7) . . ? C62 N61 Ag2 116.6(4) . . ? C66 N61 Ag2 126.9(5) . . ? N61 C62 O6 112.0(6) . . ? N61 C62 C63 123.9(6) . . ? O6 C62 C63 124.0(6) . . ? C62 C63 C64 118.3(8) . . ? C63 C64 C65 118.7(9) . . ? C66 C65 C64 119.3(8) . . ? C65 C66 N61 123.2(8) . . ? C2' C1' C8A' 120.1(10) . . ? C1' C2' O2' 122.2(12) . . ? C1' C2' C3' 122.8(9) . . ? O2' C2' C3' 114.1(12) . . ? C4' C3' C2' 120.5(10) . . ? C3' C4' C4A' 118.3(9) . . ? C4' C4A' C8A' 124.0(8) . . ? C4' C4A' C5' 119.7(8) . . ? C8A' C4A' C5' 116.3(7) . . ? C6' C5' C4A' 116.6(9) . . ? C5' C6' O6' 119.6(11) . . ? C5' C6' C7' 120.4(9) . . ? O6' C6' C7' 119.6(10) . . ? C8' C7' C6' 123.8(10) . . ? C8A' C8' C7' 117.1(13) . . ? C8' C8A' C4A' 125.8(11) . . ? C8' C8A' C1' 119.9(12) . . ? C4A' C8A' C1' 114.1(9) . . ? C22' O2' C2' 122.5(8) . . ? C26' N21' C22' 117.1(7) . . ? C26' N21' Ag2 125.8(5) . . ? C22' N21' Ag2 117.0(4) . . ? O2' C22' N21' 111.2(7) . . ? O2' C22' C23' 124.6(7) . . ? N21' C22' C23' 124.2(7) . . ? C22' C23' C24' 117.5(8) . . ? C23' C24' C25' 119.3(9) . . ? C26' C25' C24' 118.8(7) . . ? N21' C26' C25' 123.0(7) . . ? C62' O6' C6' 121.1(6) . . ? C62' N61' C66' 116.4(6) . . ? C62' N61' Ag1 120.8(5) . . ? C66' N61' Ag1 122.9(4) . . ? N61' C62' O6' 111.9(6) . . ? N61' C62' C63' 123.9(8) . . ? O6' C62' C63' 124.1(7) . . ? C64' C63' C62' 118.7(8) . . ? C63' C64' C65' 118.3(8) . . ? C66' C65' C64' 119.5(9) . . ? N61' C66' C65' 123.3(7) . . ? O11A N10 O12B 61.5(8) . . ? O11A N10 O13 124.0(7) . . ? O12B N10 O13 119.3(8) . . ? O11A N10 O11B 76.3(8) . . ? O12B N10 O11B 121.4(8) . . ? O13 N10 O11B 117.6(6) . . ? O11A N10 O12A 115.4(7) . . ? O12B N10 O12A 85.6(9) . . ? O13 N10 O12A 120.6(6) . . ? O11B N10 O12A 77.5(6) . . ? N10 O11A Ag1 109.1(7) . . ? O23 N20 O22 120.2(10) . . ? O23 N20 O21 118.4(7) . . ? O22 N20 O21 121.4(10) . . ? 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 C8A C1 C2 C3 0.6(11) . . . . ? C8A C1 C2 O2 173.4(5) . . . . ? C1 C2 C3 C4 -1.7(12) . . . . ? O2 C2 C3 C4 -174.5(7) . . . . ? C2 C3 C4 C4A 1.6(12) . . . . ? C3 C4 C4A C8A -0.5(11) . . . . ? C3 C4 C4A C5 177.7(7) . . . . ? C4 C4A C5 C6 -178.5(6) . . . . ? C8A C4A C5 C6 -0.3(9) . . . . ? C4A C5 C6 C7 0.7(9) . . . . ? C4A C5 C6 O6 175.3(5) . . . . ? C5 C6 C7 C8 -0.2(9) . . . . ? O6 C6 C7 C8 -175.0(5) . . . . ? C6 C7 C8 C8A -0.7(9) . . . . ? C7 C8 C8A C4A 1.0(9) . . . . ? C7 C8 C8A C1 179.3(6) . . . . ? C4 C4A C8A C8 177.7(6) . . . . ? C5 C4A C8A C8 -0.5(9) . . . . ? C4 C4A C8A C1 -0.6(9) . . . . ? C5 C4A C8A C1 -178.8(5) . . . . ? C2 C1 C8A C8 -177.7(6) . . . . ? C2 C1 C8A C4A 0.6(9) . . . . ? C1 C2 O2 C22 96.8(8) . . . . ? C3 C2 O2 C22 -90.1(8) . . . . ? N61' Ag1 N21 C22 -28.5(8) . . . . ? O11A Ag1 N21 C22 -160.5(5) . . . . ? Ag2 Ag1 N21 C22 112.2(4) 4_665 . . . ? N61' Ag1 N21 C26 161.0(5) . . . . ? O11A Ag1 N21 C26 29.0(6) . . . . ? Ag2 Ag1 N21 C26 -58.3(5) 4_665 . . . ? C26 N21 C22 O2 -175.1(5) . . . . ? Ag1 N21 C22 O2 13.5(7) . . . . ? C26 N21 C22 C23 3.4(9) . . . . ? Ag1 N21 C22 C23 -168.0(5) . . . . ? C2 O2 C22 N21 -172.1(6) . . . . ? C2 O2 C22 C23 9.4(10) . . . . ? N21 C22 C23 C24 -1.8(10) . . . . ? O2 C22 C23 C24 176.5(6) . . . . ? C22 C23 C24 C25 -1.1(10) . . . . ? C23 C24 C25 C26 2.1(10) . . . . ? C22 N21 C26 C25 -2.3(9) . . . . ? Ag1 N21 C26 C25 168.2(5) . . . . ? C24 C25 C26 N21 -0.4(10) . . . . ? C5 C6 O6 C62 75.7(8) . . . . ? C7 C6 O6 C62 -109.5(7) . . . . ? N21' Ag2 N61 C62 -34.3(8) . . . . ? Ag1 Ag2 N61 C62 128.1(5) 4_466 . . . ? N21' Ag2 N61 C66 149.3(6) . . . . ? Ag1 Ag2 N61 C66 -48.4(7) 4_466 . . . ? C66 N61 C62 O6 -176.5(7) . . . . ? Ag2 N61 C62 O6 6.7(8) . . . . ? C66 N61 C62 C63 -0.4(13) . . . . ? Ag2 N61 C62 C63 -177.2(8) . . . . ? C6 O6 C62 N61 -157.4(6) . . . . ? C6 O6 C62 C63 26.6(12) . . . . ? N61 C62 C63 C64 -0.2(17) . . . . ? O6 C62 C63 C64 175.4(11) . . . . ? C62 C63 C64 C65 1(2) . . . . ? C63 C64 C65 C66 -2(2) . . . . ? C64 C65 C66 N61 1.4(19) . . . . ? C62 N61 C66 C65 -0.2(14) . . . . ? Ag2 N61 C66 C65 176.3(9) . . . . ? C8A' C1' C2' O2' 172.8(7) . . . . ? C8A' C1' C2' C3' 3.7(16) . . . . ? C1' C2' C3' C4' -2.3(15) . . . . ? O2' C2' C3' C4' -172.2(8) . . . . ? C2' C3' C4' C4A' 1.3(13) . . . . ? C3' C4' C4A' C8A' -2.1(13) . . . . ? C3' C4' C4A' C5' 175.6(8) . . . . ? C4' C4A' C5' C6' -176.1(9) . . . . ? C8A' C4A' C5' C6' 1.8(12) . . . . ? C4A' C5' C6' O6' 170.4(9) . . . . ? C4A' C5' C6' C7' -2.6(15) . . . . ? C5' C6' C7' C8' 1.2(18) . . . . ? O6' C6' C7' C8' -171.7(11) . . . . ? C6' C7' C8' C8A' 1.1(19) . . . . ? C7' C8' C8A' C4A' -1.9(16) . . . . ? C7' C8' C8A' C1' 172.7(10) . . . . ? C4' C4A' C8A' C8' 178.2(9) . . . . ? C5' C4A' C8A' C8' 0.5(13) . . . . ? C4' C4A' C8A' C1' 3.3(11) . . . . ? C5' C4A' C8A' C1' -174.4(7) . . . . ? C2' C1' C8A' C8' -179.3(10) . . . . ? C2' C1' C8A' C4A' -4.1(13) . . . . ? C1' C2' O2' C22' 73.2(13) . . . . ? C3' C2' O2' C22' -116.8(11) . . . . ? N61 Ag2 N21' C26' -121.7(5) . . . . ? Ag1 Ag2 N21' C26' 76.0(5) 4_466 . . . ? N61 Ag2 N21' C22' 60.6(7) . . . . ? Ag1 Ag2 N21' C22' -101.7(5) 4_466 . . . ? C2' O2' C22' N21' -172.5(10) . . . . ? C2' O2' C22' C23' 9.2(16) . . . . ? C26' N21' C22' O2' -178.7(7) . . . . ? Ag2 N21' C22' O2' -0.8(9) . . . . ? C26' N21' C22' C23' -0.4(11) . . . . ? Ag2 N21' C22' C23' 177.5(7) . . . . ? O2' C22' C23' C24' -179.9(9) . . . . ? N21' C22' C23' C24' 2.0(13) . . . . ? C22' C23' C24' C25' -1.2(13) . . . . ? C23' C24' C25' C26' -1.0(13) . . . . ? C22' N21' C26' C25' -2.1(10) . . . . ? Ag2 N21' C26' C25' -179.8(6) . . . . ? C24' C25' C26' N21' 2.8(13) . . . . ? C5' C6' O6' C62' 112.9(12) . . . . ? C7' C6' O6' C62' -74.1(17) . . . . ? N21 Ag1 N61' C62' 25.1(10) . . . . ? O11A Ag1 N61' C62' 161.3(7) . . . . ? Ag2 Ag1 N61' C62' -112.9(7) 4_665 . . . ? N21 Ag1 N61' C66' -155.5(6) . . . . ? O11A Ag1 N61' C66' -19.3(7) . . . . ? Ag2 Ag1 N61' C66' 66.5(7) 4_665 . . . ? C66' N61' C62' O6' 177.9(9) . . . . ? Ag1 N61' C62' O6' -2.6(13) . . . . ? C66' N61' C62' C63' 1.1(15) . . . . ? Ag1 N61' C62' C63' -179.4(8) . . . . ? C6' O6' C62' N61' 172.9(11) . . . . ? C6' O6' C62' C63' -10(2) . . . . ? N61' C62' C63' C64' -0.6(17) . . . . ? O6' C62' C63' C64' -177.0(12) . . . . ? C62' C63' C64' C65' 0.0(17) . . . . ? C63' C64' C65' C66' 0.1(16) . . . . ? C62' N61' C66' C65' -1.0(14) . . . . ? Ag1 N61' C66' C65' 179.5(8) . . . . ? C64' C65' C66' N61' 0.4(16) . . . . ? O12B N10 O11A Ag1 72.0(8) . . . . ? O13 N10 O11A Ag1 179.8(5) . . . . ? O11B N10 O11A Ag1 -66.0(7) . . . . ? O12A N10 O11A Ag1 2.8(10) . . . . ? N61' Ag1 O11A N10 143.8(8) . . . . ? N21 Ag1 O11A N10 -53.8(9) . . . . ? Ag2 Ag1 O11A N10 34.7(8) 4_665 . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26.38 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.871 _refine_diff_density_min -1.590 _refine_diff_density_rms 0.093 # Attachment 'Comlex7.CIF' data_3test _database_code_depnum_ccdc_archive 'CCDC 620550' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Complex 7' _chemical_melting_point ? _chemical_formula_moiety 'C20 H14 Ag N3 O5' _chemical_formula_sum 'C20 H14 Ag N3 O5' _chemical_formula_weight 484.21 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' _symmetry_space_group_name_Hall '-P 2ybc' 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 8.930(2) _cell_length_b 17.710(3) _cell_length_c 11.524(2) _cell_angle_alpha 90.000 _cell_angle_beta 97.52(2) _cell_angle_gamma 90.000 _cell_volume 1806.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 163(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.63 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.780 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 1.156 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5297 _exptl_absorpt_correction_T_max 0.9132 _exptl_absorpt_process_details 'XEMP (Sheldrick, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 163(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 'Siemens P4s' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 13.2 _diffrn_reflns_number 3998 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_av_sigmaI/netI 0.1024 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 2 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3174 _reflns_number_gt 1888 _reflns_threshold_expression >2sigma(I) _computing_data_collection Xscans _computing_cell_refinement Xscans _computing_data_reduction Xscans _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Xp _computing_publication_material Xcif _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^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3174 _refine_ls_number_parameters 262 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0827 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.0873 _refine_ls_wR_factor_gt 0.0804 _refine_ls_goodness_of_fit_ref 0.828 _refine_ls_restrained_S_all 0.828 _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 0.69341(5) 0.14445(3) 0.59675(4) 0.03482(14) Uani 1 1 d . . . C1 C 0.9130(7) 0.0876(3) 0.9348(5) 0.0378(15) Uani 1 1 d . . . C2 C 0.8811(7) 0.1266(4) 1.0287(6) 0.0487(18) Uani 1 1 d . . . H2 H 0.8342 0.1747 1.0190 0.058 Uiso 1 1 calc R . . C3 C 0.9168(8) 0.0963(4) 1.1393(6) 0.053(2) Uani 1 1 d . . . H3 H 0.8929 0.1237 1.2053 0.063 Uiso 1 1 calc R . . C4 C 0.9868(7) 0.0267(4) 1.1555(5) 0.0419(16) Uani 1 1 d . . . H4 H 1.0144 0.0075 1.2323 0.050 Uiso 1 1 calc R . . C4A C 1.0174(6) -0.0160(3) 1.0575(5) 0.0301(14) Uani 1 1 d . . . O1 O 0.8714(5) 0.1160(2) 0.8214(4) 0.0517(13) Uani 1 1 d . . . N1' N 0.9339(5) 0.1647(2) 0.6531(4) 0.0373(13) Uani 1 1 d . . . C2' C 0.9828(6) 0.1502(4) 0.7663(5) 0.0420(15) Uani 1 1 d . . . C3' C 1.1231(7) 0.1694(3) 0.8212(6) 0.0505(19) Uani 1 1 d . . . H3' H 1.1520 0.1581 0.9016 0.061 Uiso 1 1 calc R . . C4' C 1.2207(7) 0.2053(4) 0.7566(6) 0.0473(18) Uani 1 1 d . . . H4' H 1.3196 0.2183 0.7916 0.057 Uiso 1 1 calc R . . C5' C 1.1746(7) 0.2223(4) 0.6417(6) 0.0482(18) Uani 1 1 d . . . H5' H 1.2400 0.2482 0.5964 0.058 Uiso 1 1 calc R . . C6' C 1.0313(7) 0.2011(3) 0.5929(5) 0.0369(15) Uani 1 1 d . . . H6' H 1.0000 0.2129 0.5130 0.044 Uiso 1 1 calc R . . C5 C 0.5468(6) -0.0206(3) 0.8520(4) 0.0276(13) Uani 1 1 d . . . C6 C 0.5608(6) -0.0964(3) 0.8526(5) 0.0333(14) Uani 1 1 d . . . H6 H 0.5873 -0.1221 0.7859 0.040 Uiso 1 1 calc R . . C7 C 0.5356(6) -0.1370(3) 0.9535(5) 0.0321(13) Uani 1 1 d . . . H7 H 0.5432 -0.1906 0.9540 0.039 Uiso 1 1 calc R . . C8 C 0.5004(6) -0.1003(3) 1.0504(5) 0.0275(13) Uani 1 1 d . . . H8 H 0.4838 -0.1283 1.1180 0.033 Uiso 1 1 calc R . . C8A C 0.4884(6) -0.0208(3) 1.0504(4) 0.0241(12) Uani 1 1 d . . . O5 O 0.5699(4) 0.0212(2) 0.7515(3) 0.0295(10) Uani 1 1 d . . . N1" N 0.4774(5) 0.0800(2) 0.5839(4) 0.0248(11) Uani 1 1 d . . . C2" C 0.4530(6) 0.0293(3) 0.6631(4) 0.0263(13) Uani 1 1 d . . . C3" C 0.3198(7) -0.0126(3) 0.6581(5) 0.0376(15) Uani 1 1 d . . . H3" H 0.3041 -0.0471 0.7186 0.045 Uiso 1 1 calc R . . C4" C 0.2123(6) -0.0023(4) 0.5628(5) 0.0408(17) Uani 1 1 d . . . H4" H 0.1230 -0.0320 0.5543 0.049 Uiso 1 1 calc R . . C5" C 0.2338(7) 0.0509(4) 0.4796(5) 0.0441(17) Uani 1 1 d . . . H5" H 0.1589 0.0601 0.4146 0.053 Uiso 1 1 calc R . . C6" C 0.3678(7) 0.0905(3) 0.4937(5) 0.0353(15) Uani 1 1 d . . . H6" H 0.3835 0.1273 0.4366 0.042 Uiso 1 1 calc R . . N11 N 0.6606(6) 0.2243(3) 0.3347(4) 0.0346(12) Uani 1 1 d . . . O11 O 0.5776(5) 0.2159(2) 0.4142(3) 0.0464(12) Uani 1 1 d . . . O12 O 0.7927(5) 0.2030(3) 0.3500(4) 0.0602(14) Uani 1 1 d . . . O13 O 0.6022(5) 0.2552(3) 0.2425(4) 0.0593(14) 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 0.0288(2) 0.0416(3) 0.0332(2) 0.0046(3) 0.00078(17) -0.0044(3) C1 0.030(3) 0.041(4) 0.041(4) 0.018(3) -0.002(3) -0.008(3) C2 0.037(4) 0.038(4) 0.074(5) -0.009(4) 0.017(4) 0.002(3) C3 0.058(5) 0.058(5) 0.046(4) -0.026(4) 0.023(4) -0.023(4) C4 0.038(4) 0.054(4) 0.034(3) 0.003(3) 0.005(3) -0.009(3) C4A 0.022(3) 0.036(4) 0.032(3) 0.004(3) 0.002(3) -0.008(3) O1 0.035(2) 0.063(3) 0.055(3) 0.026(2) -0.003(2) -0.011(2) N1' 0.031(3) 0.035(3) 0.045(3) 0.011(2) 0.005(2) 0.000(2) C2' 0.030(3) 0.040(4) 0.056(4) 0.013(4) 0.002(3) -0.004(3) C3' 0.031(4) 0.053(5) 0.063(4) 0.023(4) -0.014(3) -0.010(3) C4' 0.026(4) 0.042(4) 0.071(5) 0.013(4) 0.000(3) -0.011(3) C5' 0.041(4) 0.045(4) 0.060(4) 0.015(3) 0.011(4) -0.012(3) C6' 0.038(4) 0.031(4) 0.042(4) 0.006(3) 0.008(3) 0.001(3) C5 0.026(3) 0.037(3) 0.019(3) 0.004(3) 0.000(2) -0.006(3) C6 0.039(4) 0.031(3) 0.033(3) -0.004(3) 0.015(3) 0.000(3) C7 0.025(3) 0.026(3) 0.044(3) 0.006(3) -0.001(3) 0.002(3) C8 0.022(3) 0.034(3) 0.026(3) 0.013(3) 0.001(3) 0.000(3) C8A 0.020(3) 0.028(3) 0.025(3) 0.004(2) 0.001(2) -0.003(3) O5 0.025(2) 0.044(2) 0.020(2) 0.0059(18) 0.0045(17) -0.008(2) N1" 0.025(3) 0.030(3) 0.020(2) -0.001(2) 0.007(2) -0.001(2) C2" 0.026(3) 0.029(3) 0.024(3) -0.008(3) 0.005(3) 0.000(3) C3" 0.037(4) 0.044(4) 0.034(3) 0.000(3) 0.013(3) -0.009(3) C4" 0.022(3) 0.059(4) 0.040(4) 0.000(3) 0.000(3) -0.011(3) C5" 0.036(4) 0.059(5) 0.034(4) -0.004(3) -0.007(3) -0.003(4) C6" 0.042(4) 0.044(4) 0.019(3) 0.006(3) 0.004(3) 0.004(3) N11 0.038(3) 0.033(3) 0.034(3) -0.008(2) 0.007(3) -0.008(3) O11 0.053(3) 0.054(3) 0.035(2) 0.012(2) 0.018(2) 0.006(2) O12 0.042(3) 0.067(3) 0.072(3) -0.029(3) 0.009(3) 0.001(3) O13 0.077(4) 0.071(3) 0.027(2) 0.010(2) -0.005(2) -0.028(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 N1' 2.190(5) . ? Ag1 N1" 2.230(4) . ? Ag1 O11 2.555(4) . ? C1 C2 1.345(8) . ? C1 O1 1.404(6) . ? C1 C4A 1.410(8) 3_757 ? C2 C3 1.381(9) . ? C3 C4 1.384(9) . ? C4 C4A 1.415(8) . ? C4A C1 1.410(8) 3_757 ? C4A C4A 1.438(10) 3_757 ? O1 C2' 1.388(7) . ? N1' C2' 1.345(7) . ? N1' C6' 1.346(7) . ? C2' C3' 1.370(8) . ? C3' C4' 1.374(8) . ? C4' C5' 1.367(8) . ? C5' C6' 1.381(8) . ? C5 C6 1.347(7) . ? C5 O5 1.412(6) . ? C5 C8A 1.413(7) 3_657 ? C6 C7 1.411(7) . ? C7 C8 1.364(7) . ? C8 C8A 1.412(7) . ? C8A C8A 1.413(10) 3_657 ? C8A C5 1.413(7) 3_657 ? O5 C2" 1.368(6) . ? N1" C2" 1.319(6) . ? N1" C6" 1.344(6) . ? C2" C3" 1.397(7) . ? C3" C4" 1.373(8) . ? C4" C5" 1.376(8) . ? C5" C6" 1.378(8) . ? N11 O12 1.229(6) . ? N11 O13 1.247(6) . ? N11 O11 1.261(6) . ? 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" 155.48(16) . . ? N1' Ag1 O11 116.00(16) . . ? N1" Ag1 O11 86.88(15) . . ? C2 C1 O1 120.4(6) . . ? C2 C1 C4A 123.3(6) . 3_757 ? O1 C1 C4A 116.2(6) . 3_757 ? C1 C2 C3 119.7(6) . . ? C2 C3 C4 121.0(6) . . ? C3 C4 C4A 120.0(6) . . ? C1 C4A C4 124.1(5) 3_757 . ? C1 C4A C4A 116.9(7) 3_757 3_757 ? C4 C4A C4A 118.9(7) . 3_757 ? C2' O1 C1 117.7(4) . . ? C2' N1' C6' 116.2(5) . . ? C2' N1' Ag1 115.9(4) . . ? C6' N1' Ag1 126.9(4) . . ? N1' C2' C3' 124.2(6) . . ? N1' C2' O1 111.5(5) . . ? C3' C2' O1 124.3(6) . . ? C2' C3' C4' 118.1(6) . . ? C5' C4' C3' 119.6(6) . . ? C4' C5' C6' 118.7(6) . . ? N1' C6' C5' 123.2(6) . . ? C6 C5 O5 120.2(5) . . ? C6 C5 C8A 122.9(5) . 3_657 ? O5 C5 C8A 116.9(5) . 3_657 ? C5 C6 C7 119.2(5) . . ? C8 C7 C6 120.7(5) . . ? C7 C8 C8A 120.0(5) . . ? C8 C8A C8A 120.1(6) . 3_657 ? C8 C8A C5 122.8(5) . 3_657 ? C8A C8A C5 117.1(6) 3_657 3_657 ? C2" O5 C5 119.1(4) . . ? C2" N1" C6" 117.4(5) . . ? C2" N1" Ag1 121.5(4) . . ? C6" N1" Ag1 121.1(4) . . ? N1" C2" O5 114.0(5) . . ? N1" C2" C3" 123.4(5) . . ? O5 C2" C3" 122.5(5) . . ? C4" C3" C2" 117.7(6) . . ? C3" C4" C5" 120.2(6) . . ? C4" C5" C6" 117.6(6) . . ? N1" C6" C5" 123.7(5) . . ? O12 N11 O13 123.0(5) . . ? O12 N11 O11 120.3(5) . . ? O13 N11 O11 116.8(5) . . ? N11 O11 Ag1 116.3(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 O1 C1 C2 C3 177.1(6) . . . . ? C4A C1 C2 C3 -0.1(9) 3_757 . . . ? C1 C2 C3 C4 0.8(10) . . . . ? C2 C3 C4 C4A -2.6(10) . . . . ? C3 C4 C4A C1 -179.5(6) . . . 3_757 ? C3 C4 C4A C4A 3.6(10) . . . 3_757 ? C2 C1 O1 C2' 101.3(7) . . . . ? C4A C1 O1 C2' -81.3(7) 3_757 . . . ? N1" Ag1 N1' C2' -45.2(7) . . . . ? O11 Ag1 N1' C2' 157.4(4) . . . . ? N1" Ag1 N1' C6' 146.4(4) . . . . ? O11 Ag1 N1' C6' -10.9(5) . . . . ? C6' N1' C2' C3' -0.8(9) . . . . ? Ag1 N1' C2' C3' -170.4(5) . . . . ? C6' N1' C2' O1 177.0(5) . . . . ? Ag1 N1' C2' O1 7.4(7) . . . . ? C1 O1 C2' N1' 170.8(5) . . . . ? C1 O1 C2' C3' -11.4(10) . . . . ? N1' C2' C3' C4' -0.3(10) . . . . ? O1 C2' C3' C4' -177.9(6) . . . . ? C2' C3' C4' C5' 1.5(10) . . . . ? C3' C4' C5' C6' -1.4(10) . . . . ? C2' N1' C6' C5' 0.8(9) . . . . ? Ag1 N1' C6' C5' 169.1(5) . . . . ? C4' C5' C6' N1' 0.3(10) . . . . ? O5 C5 C6 C7 -179.3(5) . . . . ? C8A C5 C6 C7 1.8(9) 3_657 . . . ? C5 C6 C7 C8 -1.3(8) . . . . ? C6 C7 C8 C8A 0.2(8) . . . . ? C7 C8 C8A C8A 0.6(9) . . . 3_657 ? C7 C8 C8A C5 -179.6(5) . . . 3_657 ? C6 C5 O5 C2" 84.2(7) . . . . ? C8A C5 O5 C2" -96.8(6) 3_657 . . . ? N1' Ag1 N1" C2" 23.5(6) . . . . ? O11 Ag1 N1" C2" -176.8(4) . . . . ? N1' Ag1 N1" C6" -155.4(4) . . . . ? O11 Ag1 N1" C6" 4.3(4) . . . . ? C6" N1" C2" O5 179.5(4) . . . . ? Ag1 N1" C2" O5 0.6(6) . . . . ? C6" N1" C2" C3" -0.8(8) . . . . ? Ag1 N1" C2" C3" -179.7(4) . . . . ? C5 O5 C2" N1" 168.4(4) . . . . ? C5 O5 C2" C3" -11.4(7) . . . . ? N1" C2" C3" C4" 2.9(8) . . . . ? O5 C2" C3" C4" -177.3(5) . . . . ? C2" C3" C4" C5" -3.7(9) . . . . ? C3" C4" C5" C6" 2.4(9) . . . . ? C2" N1" C6" C5" -0.7(8) . . . . ? Ag1 N1" C6" C5" 178.2(4) . . . . ? C4" C5" C6" N1" -0.1(9) . . . . ? O12 N11 O11 Ag1 -4.6(7) . . . . ? O13 N11 O11 Ag1 175.9(3) . . . . ? N1' Ag1 O11 N11 36.7(4) . . . . ? N1" Ag1 O11 N11 -134.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.552 _refine_diff_density_min -0.434 _refine_diff_density_rms 0.093 # Attachment 'Complex9.txt' data_3pjsb _database_code_depnum_ccdc_archive 'CCDC 620551' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Complex 9' _chemical_melting_point ? _chemical_formula_moiety 'C40 H30 Ag2 N6 O11, 1.5(C H4 O)' _chemical_formula_sum 'C41.5 H36 Ag2 N6 O12.5' _chemical_formula_weight 1034.51 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 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.900(3) _cell_length_b 14.352(5) _cell_length_c 19.379(7) _cell_angle_alpha 73.447(5) _cell_angle_beta 84.509(4) _cell_angle_gamma 78.025(4) _cell_volume 2058.8(12) _cell_formula_units_Z 2 _cell_measurement_temperature 168(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.82 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.669 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1042 _exptl_absorpt_coefficient_mu 1.024 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4872 _exptl_absorpt_correction_T_max 0.9045 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 168(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 'Siemens SMART CCD' _diffrn_measurement_method 'Exposures over 0.5\% \f or \w rotation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24325 _diffrn_reflns_av_R_equivalents 0.0620 _diffrn_reflns_av_sigmaI/netI 0.0709 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 25.05 _reflns_number_total 7278 _reflns_number_gt 4821 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SAINT (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0722P)^2^+14.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7278 _refine_ls_number_parameters 603 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.1273 _refine_ls_R_factor_gt 0.0835 _refine_ls_wR_factor_ref 0.2074 _refine_ls_wR_factor_gt 0.1867 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.096 _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 0.47337(11) 0.10610(6) 0.06623(4) 0.0541(3) Uani 1 1 d . . . Ag2 Ag 0.74520(12) 0.61592(6) 0.33441(5) 0.0596(3) Uani 1 1 d . . . C1 C 0.3348(11) 0.0780(6) 0.2862(5) 0.036(2) Uani 1 1 d . . . C2 C 0.3917(13) 0.0066(7) 0.3466(6) 0.052(3) Uani 1 1 d . . . H2 H 0.4429 -0.0586 0.3443 0.063 Uiso 1 1 calc R . . C3 C 0.3731(14) 0.0313(9) 0.4130(6) 0.058(3) Uani 1 1 d . . . H3 H 0.4142 -0.0178 0.4554 0.070 Uiso 1 1 calc R . . C4 C 0.2977(14) 0.1237(9) 0.4173(5) 0.057(3) Uani 1 1 d . . . H4 H 0.2845 0.1385 0.4625 0.069 Uiso 1 1 calc R . . C4A C 0.2387(11) 0.1980(7) 0.3541(5) 0.040(2) Uani 1 1 d . . . C5 C 0.1628(14) 0.2956(9) 0.3561(6) 0.057(3) Uani 1 1 d . . . H5 H 0.1464 0.3122 0.4007 0.068 Uiso 1 1 calc R . . C6 C 0.1134(13) 0.3656(8) 0.2941(8) 0.063(3) Uani 1 1 d . . . C7 C 0.1290(13) 0.3459(7) 0.2271(7) 0.057(3) Uani 1 1 d . . . H7 H 0.0901 0.3967 0.1852 0.068 Uiso 1 1 calc R . . C8 C 0.2028(12) 0.2505(6) 0.2226(5) 0.041(2) Uani 1 1 d . . . H8 H 0.2150 0.2356 0.1775 0.049 Uiso 1 1 calc R . . C8A C 0.2587(10) 0.1770(6) 0.2853(4) 0.0317(19) Uani 1 1 d . . . O1 O 0.3613(8) 0.0555(4) 0.2193(3) 0.0441(15) Uani 1 1 d . . . N11 N 0.2528(11) 0.0410(6) 0.1210(4) 0.051(2) Uani 1 1 d . . . C12 C 0.2303(12) 0.0307(6) 0.1912(5) 0.041(2) Uani 1 1 d . . . C13 C 0.0898(12) -0.0036(6) 0.2314(5) 0.043(2) Uani 1 1 d . . . H13 H 0.0783 -0.0112 0.2819 0.052 Uiso 1 1 calc R . . C14 C -0.0341(13) -0.0268(7) 0.1955(6) 0.048(2) Uani 1 1 d . . . H14 H -0.1349 -0.0476 0.2207 0.058 Uiso 1 1 calc R . . C15 C -0.0080(14) -0.0190(7) 0.1237(6) 0.055(3) Uani 1 1 d . . . H15 H -0.0887 -0.0369 0.0987 0.066 Uiso 1 1 calc R . . C16 C 0.1344(14) 0.0145(8) 0.0876(6) 0.055(3) Uani 1 1 d . . . H16 H 0.1510 0.0194 0.0375 0.066 Uiso 1 1 calc R . . O6 O 0.0232(10) 0.4597(5) 0.3002(6) 0.083(3) Uani 1 1 d . . . N61 N -0.0099(11) 0.6230(6) 0.2779(5) 0.051(2) Uani 1 1 d . . . C62 C 0.1000(15) 0.5415(7) 0.2690(7) 0.061(3) Uani 1 1 d . . . C63 C 0.2644(14) 0.5379(8) 0.2366(6) 0.059(3) Uani 1 1 d . . . H63 H 0.3339 0.4777 0.2312 0.071 Uiso 1 1 calc R . . C64 C 0.3221(16) 0.6277(8) 0.2122(6) 0.061(3) Uani 1 1 d . . . H64 H 0.4350 0.6301 0.1908 0.073 Uiso 1 1 calc R . . C65 C 0.2118(19) 0.7139(8) 0.2198(6) 0.066(3) Uani 1 1 d . . . H65 H 0.2499 0.7754 0.2026 0.079 Uiso 1 1 calc R . . C66 C 0.0560(19) 0.7119(7) 0.2503(6) 0.064(3) Uani 1 1 d . . . H66 H -0.0154 0.7724 0.2540 0.077 Uiso 1 1 calc R . . C1' C 0.7359(11) 0.3064(7) 0.4056(5) 0.039(2) Uani 1 1 d . . . C2' C 0.8019(12) 0.2378(7) 0.4652(5) 0.045(2) Uani 1 1 d . . . H2' H 0.8221 0.2570 0.5063 0.054 Uiso 1 1 calc R . . C3' C 0.8405(15) 0.1360(7) 0.4655(5) 0.053(3) Uani 1 1 d . . . H3' H 0.8869 0.0873 0.5071 0.063 Uiso 1 1 calc R . . C4' C 0.8114(13) 0.1073(7) 0.4062(5) 0.047(2) Uani 1 1 d . . . H4' H 0.8349 0.0391 0.4076 0.056 Uiso 1 1 calc R . . C4A' C 0.7475(12) 0.1783(7) 0.3442(5) 0.040(2) Uani 1 1 d . . . C5' C 0.7198(12) 0.1522(7) 0.2816(5) 0.042(2) Uani 1 1 d . . . H5' H 0.7384 0.0843 0.2824 0.050 Uiso 1 1 calc R . . C6' C 0.6675(12) 0.2222(8) 0.2210(5) 0.048(2) Uani 1 1 d . . . C7' C 0.6360(13) 0.3256(8) 0.2171(6) 0.053(3) Uani 1 1 d . . . H7' H 0.6008 0.3741 0.1736 0.064 Uiso 1 1 calc R . . C8' C 0.6576(13) 0.3530(7) 0.2773(5) 0.050(3) Uani 1 1 d . . . H8' H 0.6360 0.4212 0.2757 0.060 Uiso 1 1 calc R . . C8A' C 0.7115(11) 0.2812(6) 0.3417(5) 0.036(2) Uani 1 1 d . . . O1' O 0.7091(8) 0.4067(4) 0.4036(3) 0.0446(16) Uani 1 1 d . B . N11' N 0.5222(10) 0.5531(6) 0.3880(4) 0.045(2) Uani 1 1 d . B . C12' C 0.5445(13) 0.4526(7) 0.4135(5) 0.042(2) Uani 1 1 d . . . C13' C 0.4099(13) 0.4072(8) 0.4481(5) 0.049(3) Uani 1 1 d . B . H13' H 0.4274 0.3372 0.4663 0.059 Uiso 1 1 calc R . . C14' C 0.2492(14) 0.4649(9) 0.4558(5) 0.055(3) Uani 1 1 d . . . H14' H 0.1553 0.4346 0.4793 0.066 Uiso 1 1 calc R B . C15' C 0.2256(15) 0.5682(8) 0.4289(5) 0.055(3) Uani 1 1 d . B . H15' H 0.1165 0.6093 0.4335 0.066 Uiso 1 1 calc R . . C16' C 0.3668(14) 0.6079(8) 0.3956(5) 0.050(3) Uani 1 1 d . . . H16' H 0.3526 0.6777 0.3770 0.060 Uiso 1 1 calc R B . O6' O 0.6347(9) 0.1937(5) 0.1602(4) 0.0545(18) Uani 1 1 d . . . N61' N 0.6802(10) 0.1906(5) 0.0444(4) 0.0388(18) Uani 1 1 d . . . C62' C 0.7357(12) 0.2155(7) 0.1000(5) 0.040(2) Uani 1 1 d . . . C63' C 0.8872(14) 0.2537(8) 0.0938(6) 0.053(3) Uani 1 1 d . . . H63' H 0.9263 0.2683 0.1337 0.064 Uiso 1 1 calc R . . C64' C 0.9764(15) 0.2695(8) 0.0302(6) 0.063(3) Uani 1 1 d . . . H64' H 1.0769 0.2980 0.0247 0.075 Uiso 1 1 calc R . . C65' C 0.9225(17) 0.2442(10) -0.0289(6) 0.070(3) Uani 1 1 d . . . H65' H 0.9865 0.2531 -0.0736 0.084 Uiso 1 1 calc R . . C66' C 0.7762(14) 0.2070(7) -0.0183(5) 0.049(3) Uani 1 1 d . . . H66' H 0.7373 0.1911 -0.0576 0.059 Uiso 1 1 calc R . . N10 N 0.3749(15) 0.1463(10) -0.1059(6) 0.082(3) Uani 1 1 d . . . O11 O 0.3722(14) 0.0815(9) -0.0517(6) 0.100(3) Uani 1 1 d . . . O12 O 0.341(2) 0.1350(16) -0.1592(7) 0.203(9) Uani 1 1 d . . . O13 O 0.430(3) 0.2122(12) -0.1016(11) 0.248(12) Uani 1 1 d . . . N20A N 0.119(5) 0.183(4) 0.613(3) 0.068(14) Uani 0.63(2) 1 d P A 1 O21A O 0.142(3) 0.268(3) 0.573(2) 0.069(8) Uani 0.63(2) 1 d P A 1 O22A O 0.2315(16) 0.1210(9) 0.6539(8) 0.065(5) Uani 0.63(2) 1 d P A 1 O23A O -0.036(2) 0.1675(11) 0.6124(8) 0.086(6) Uani 0.63(2) 1 d P A 1 N20B N 0.189(9) 0.194(5) 0.608(4) 0.047(15) Uani 0.37(2) 1 d P A 2 O21B O 0.200(5) 0.266(6) 0.572(3) 0.047(11) Uani 0.37(2) 1 d P A 2 O22B O 0.266(2) 0.1950(14) 0.6648(10) 0.049(7) Uani 0.37(2) 1 d P A 2 O23B O 0.149(4) 0.127(2) 0.6019(15) 0.078(10) Uani 0.37(2) 1 d P A 2 O30 O 0.5478(14) 0.7827(7) 0.3007(6) 0.108(3) Uani 1 1 d . B 1 H30A H 0.5287 0.8015 0.2509 0.162 Uiso 1 1 d R B 1 H30B H 0.5992 0.8299 0.3122 0.162 Uiso 1 1 d R B 1 O40 O 0.799(2) 0.5646(14) 0.1258(12) 0.253(12) Uani 1 1 d DU . . H40D H 0.7822 0.6000 0.1648 0.379 Uiso 1 1 d R C . C40 C 0.686(3) 0.603(3) 0.0540(17) 0.34(3) Uani 1 1 d DU C 3 H40A H 0.7234 0.5577 0.0235 0.508 Uiso 1 1 calc R C 3 H40B H 0.7028 0.6695 0.0272 0.508 Uiso 1 1 calc R C 3 H40C H 0.5629 0.6043 0.0678 0.508 Uiso 1 1 calc R C 3 O50 O 0.328(3) 0.466(4) 0.0457(15) 0.24(2) Uani 0.50 1 d PDU D 4 H50D H 0.2427 0.4857 0.0189 0.358 Uiso 0.50 1 calc PR D 4 C50 C 0.5000 0.5000 0.0000 0.36(3) Uani 1 2 d SDU . 4 H50A H 0.6018 0.4580 0.0229 0.535 Uiso 0.50 1 d PR . 4 H50B H 0.4989 0.4945 -0.0482 0.535 Uiso 0.50 1 d PR . 4 H50C H 0.5005 0.5674 -0.0016 0.535 Uiso 0.50 1 d PR . 4 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 0.0530(5) 0.0716(6) 0.0565(5) -0.0362(4) 0.0012(4) -0.0283(4) Ag2 0.0699(6) 0.0418(5) 0.0654(6) -0.0221(4) -0.0050(4) 0.0051(4) C1 0.037(5) 0.035(5) 0.044(5) -0.015(4) -0.005(4) -0.014(4) C2 0.054(7) 0.039(5) 0.062(7) -0.006(5) -0.024(5) -0.004(5) C3 0.052(7) 0.068(7) 0.050(6) 0.003(6) -0.017(5) -0.023(6) C4 0.053(7) 0.096(9) 0.036(6) -0.020(6) -0.004(5) -0.038(6) C4A 0.028(5) 0.051(6) 0.052(6) -0.028(5) -0.007(4) -0.010(4) C5 0.050(6) 0.069(7) 0.074(8) -0.045(7) -0.003(6) -0.025(6) C6 0.042(6) 0.047(6) 0.123(11) -0.061(7) 0.000(6) -0.010(5) C7 0.048(6) 0.031(5) 0.087(8) -0.004(5) -0.019(6) -0.009(5) C8 0.047(6) 0.031(5) 0.053(6) -0.016(4) -0.016(5) -0.010(4) C8A 0.028(4) 0.032(4) 0.040(5) -0.016(4) -0.009(4) -0.005(4) O1 0.045(4) 0.043(4) 0.057(4) -0.030(3) -0.004(3) -0.011(3) N11 0.065(6) 0.044(5) 0.055(5) -0.026(4) -0.014(4) -0.014(4) C12 0.045(6) 0.025(4) 0.063(6) -0.024(4) -0.011(5) -0.002(4) C13 0.050(6) 0.028(5) 0.055(6) -0.014(4) -0.004(5) -0.010(4) C14 0.045(6) 0.038(5) 0.074(7) -0.030(5) -0.005(5) -0.012(4) C15 0.055(7) 0.043(6) 0.084(8) -0.036(6) -0.015(6) -0.013(5) C16 0.063(7) 0.060(6) 0.061(7) -0.036(6) -0.010(6) -0.018(6) O6 0.059(5) 0.047(4) 0.159(9) -0.061(5) 0.013(5) -0.009(4) N61 0.052(5) 0.034(4) 0.072(6) -0.020(4) -0.011(4) -0.007(4) C62 0.060(7) 0.036(5) 0.099(9) -0.037(6) -0.027(6) -0.002(5) C63 0.048(7) 0.045(6) 0.097(9) -0.039(6) -0.009(6) -0.004(5) C64 0.068(7) 0.049(6) 0.072(7) -0.023(6) -0.023(6) -0.007(5) C65 0.096(10) 0.039(6) 0.062(7) -0.018(5) -0.009(7) -0.006(6) C66 0.111(11) 0.029(5) 0.050(7) -0.015(5) -0.016(7) 0.004(6) C1' 0.038(5) 0.041(5) 0.047(5) -0.028(4) -0.007(4) -0.005(4) C2' 0.051(6) 0.047(6) 0.049(6) -0.029(5) -0.008(5) -0.009(5) C3' 0.081(8) 0.034(5) 0.045(6) -0.012(4) 0.003(5) -0.017(5) C4' 0.063(7) 0.033(5) 0.053(6) -0.019(5) 0.002(5) -0.018(5) C4A' 0.041(5) 0.043(5) 0.045(5) -0.026(4) -0.001(4) -0.011(4) C5' 0.039(5) 0.053(6) 0.055(6) -0.041(5) 0.006(4) -0.021(4) C6' 0.042(6) 0.066(7) 0.054(6) -0.044(6) -0.006(5) -0.013(5) C7' 0.044(6) 0.066(7) 0.055(6) -0.032(5) -0.013(5) 0.003(5) C8' 0.052(6) 0.043(5) 0.066(7) -0.032(5) -0.022(5) -0.002(5) C8A' 0.037(5) 0.040(5) 0.040(5) -0.020(4) -0.001(4) -0.012(4) O1' 0.043(4) 0.040(3) 0.062(4) -0.035(3) -0.016(3) 0.003(3) N11' 0.049(5) 0.047(5) 0.040(4) -0.026(4) -0.009(4) 0.008(4) C12' 0.059(7) 0.043(5) 0.035(5) -0.027(4) -0.014(5) -0.004(5) C13' 0.056(7) 0.049(6) 0.051(6) -0.030(5) -0.013(5) -0.001(5) C14' 0.048(6) 0.080(8) 0.045(6) -0.038(6) -0.011(5) 0.003(6) C15' 0.061(7) 0.052(6) 0.053(6) -0.032(5) -0.021(6) 0.019(6) C16' 0.064(7) 0.047(6) 0.038(5) -0.018(5) -0.015(5) 0.004(5) O6' 0.055(4) 0.081(5) 0.050(4) -0.044(4) -0.003(3) -0.028(4) N61' 0.048(5) 0.041(4) 0.036(4) -0.019(3) -0.010(4) -0.010(4) C62' 0.045(6) 0.043(5) 0.041(5) -0.018(4) -0.011(4) -0.014(4) C63' 0.063(7) 0.060(6) 0.051(6) -0.025(5) -0.018(5) -0.021(5) C64' 0.072(8) 0.077(8) 0.056(7) -0.023(6) -0.012(6) -0.041(6) C65' 0.090(9) 0.098(9) 0.040(6) -0.026(6) 0.004(6) -0.050(8) C66' 0.064(7) 0.050(6) 0.043(6) -0.019(5) -0.014(5) -0.018(5) N10 0.086(8) 0.102(9) 0.060(7) 0.005(7) -0.007(6) -0.058(7) O11 0.118(9) 0.116(8) 0.087(7) -0.048(7) 0.000(6) -0.042(7) O12 0.181(15) 0.39(3) 0.070(8) -0.048(12) -0.029(8) -0.122(16) O13 0.31(2) 0.149(13) 0.30(2) 0.053(14) -0.160(19) -0.174(16) N20A 0.08(3) 0.05(2) 0.061(16) -0.021(14) -0.01(2) 0.01(2) O21A 0.035(17) 0.055(13) 0.105(15) -0.008(11) -0.009(15) 0.001(15) O22A 0.062(8) 0.030(7) 0.096(11) -0.006(7) -0.029(7) 0.004(6) O23A 0.090(13) 0.078(10) 0.089(11) -0.012(8) -0.034(9) -0.009(9) N20B 0.09(4) 0.02(2) 0.027(18) -0.007(15) -0.01(3) 0.02(3) O21B 0.012(19) 0.08(3) 0.055(16) -0.013(17) 0.008(16) -0.02(2) O22B 0.034(11) 0.057(14) 0.061(13) -0.036(10) -0.009(9) 0.014(9) O23B 0.11(3) 0.056(17) 0.09(2) -0.054(15) -0.001(17) -0.027(16) O30 0.112(8) 0.076(6) 0.134(9) -0.028(6) 0.012(7) -0.020(6) O40 0.167(15) 0.218(18) 0.32(2) 0.103(17) -0.102(16) -0.113(14) C40 0.12(2) 0.46(5) 0.32(4) 0.18(4) -0.09(2) -0.17(3) O50 0.14(2) 0.39(5) 0.15(2) 0.05(3) -0.10(2) -0.10(3) C50 0.23(4) 0.09(2) 0.62(8) 0.02(4) 0.24(5) -0.03(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 N61' 2.172(7) . ? Ag1 N11 2.190(9) . ? Ag2 N61 2.137(9) 1_655 ? Ag2 N11' 2.184(9) . ? Ag2 O30 2.518(10) . ? C1 C2 1.360(13) . ? C1 O1 1.411(10) . ? C1 C8A 1.419(11) . ? C2 C3 1.415(15) . ? C2 H2 0.9500 . ? C3 C4 1.359(16) . ? C3 H3 0.9500 . ? C4 C4A 1.419(14) . ? C4 H4 0.9500 . ? C4A C5 1.415(14) . ? C4A C8A 1.436(12) . ? C5 C6 1.357(16) . ? C5 H5 0.9500 . ? C6 C7 1.394(16) . ? C6 O6 1.422(11) . ? C7 C8 1.396(13) . ? C7 H7 0.9500 . ? C8 C8A 1.400(12) . ? C8 H8 0.9500 . ? O1 C12 1.366(10) . ? N11 C12 1.324(12) . ? N11 C16 1.358(12) . ? C12 C13 1.387(13) . ? C13 C14 1.397(12) . ? C13 H13 0.9500 . ? C14 C15 1.364(14) . ? C14 H14 0.9500 . ? C15 C16 1.367(15) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? O6 C62 1.390(13) . ? N61 C62 1.347(12) . ? N61 C66 1.420(14) . ? N61 Ag2 2.137(9) 1_455 ? C62 C63 1.386(16) . ? C63 C64 1.396(15) . ? C63 H63 0.9500 . ? C64 C65 1.394(15) . ? C64 H64 0.9500 . ? C65 C66 1.315(17) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C1' C2' 1.353(13) . ? C1' O1' 1.401(10) . ? C1' C8A' 1.425(11) . ? C2' C3' 1.428(13) . ? C2' H2' 0.9500 . ? C3' C4' 1.378(13) . ? C3' H3' 0.9500 . ? C4' C4A' 1.393(13) . ? C4' H4' 0.9500 . ? C4A' C5' 1.416(11) . ? C4A' C8A' 1.432(12) . ? C5' C6' 1.344(14) . ? C5' H5' 0.9500 . ? C6' O6' 1.414(10) . ? C6' C7' 1.435(14) . ? C7' C8' 1.368(12) . ? C7' H7' 0.9500 . ? C8' C8A' 1.409(13) . ? C8' H8' 0.9500 . ? O1' C12' 1.353(11) . ? N11' C16' 1.333(12) . ? N11' C12' 1.364(12) . ? C12' C13' 1.381(14) . ? C13' C14' 1.386(14) . ? C13' H13' 0.9500 . ? C14' C15' 1.403(15) . ? C14' H14' 0.9500 . ? C15' C16' 1.379(15) . ? C15' H15' 0.9500 . ? C16' H16' 0.9500 . ? O6' C62' 1.346(11) . ? N61' C66' 1.356(12) . ? N61' C62' 1.362(10) . ? C62' C63' 1.398(13) . ? C63' C64' 1.345(15) . ? C63' H63' 0.9500 . ? C64' C65' 1.420(14) . ? C64' H64' 0.9500 . ? C65' C66' 1.345(15) . ? C65' H65' 0.9500 . ? C66' H66' 0.9500 . ? N10 O13 1.144(15) . ? N10 O12 1.155(15) . ? N10 O11 1.190(13) . ? N20A O22A 1.27(5) . ? N20A O23A 1.29(4) . ? N20A O21A 1.29(6) . ? N20B O21B 1.09(9) . ? N20B O23B 1.12(9) . ? N20B O22B 1.31(7) . ? O30 H30A 0.9427 . ? O30 H30B 0.9436 . ? O40 C40 1.62(2) . ? O40 H40D 1.0096 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? O50 C50 1.64(2) . ? O50 H50D 0.8400 . ? C50 O50 1.64(2) 2_665 ? C50 H50A 0.9600 . ? C50 H50B 0.9601 . ? C50 H50C 0.9600 . ? 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 N61' Ag1 N11 160.0(3) . . ? N61 Ag2 N11' 158.7(3) 1_655 . ? N61 Ag2 O30 110.2(3) 1_655 . ? N11' Ag2 O30 88.4(3) . . ? C2 C1 O1 119.0(8) . . ? C2 C1 C8A 123.9(8) . . ? O1 C1 C8A 117.0(7) . . ? C1 C2 C3 118.6(9) . . ? C1 C2 H2 120.7 . . ? C3 C2 H2 120.7 . . ? C4 C3 C2 121.3(10) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C3 C4 C4A 119.8(9) . . ? C3 C4 H4 120.1 . . ? C4A C4 H4 120.1 . . ? C5 C4A C4 121.5(9) . . ? C5 C4A C8A 117.7(9) . . ? C4 C4A C8A 120.8(8) . . ? C6 C5 C4A 119.8(9) . . ? C6 C5 H5 120.1 . . ? C4A C5 H5 120.1 . . ? C5 C6 C7 123.2(9) . . ? C5 C6 O6 117.2(11) . . ? C7 C6 O6 119.1(12) . . ? C6 C7 C8 118.9(10) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C7 C8 C8A 119.4(9) . . ? C7 C8 H8 120.3 . . ? C8A C8 H8 120.3 . . ? C8 C8A C1 123.6(8) . . ? C8 C8A C4A 121.0(8) . . ? C1 C8A C4A 115.5(8) . . ? C12 O1 C1 119.8(7) . . ? C12 N11 C16 118.1(9) . . ? C12 N11 Ag1 117.3(6) . . ? C16 N11 Ag1 124.5(7) . . ? N11 C12 O1 112.7(9) . . ? N11 C12 C13 123.1(8) . . ? O1 C12 C13 124.2(9) . . ? C12 C13 C14 118.0(9) . . ? C12 C13 H13 121.0 . . ? C14 C13 H13 121.0 . . ? C15 C14 C13 118.9(10) . . ? C15 C14 H14 120.6 . . ? C13 C14 H14 120.6 . . ? C14 C15 C16 119.9(9) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? N11 C16 C15 122.0(10) . . ? N11 C16 H16 119.0 . . ? C15 C16 H16 119.0 . . ? C62 O6 C6 118.2(9) . . ? C62 N61 C66 114.1(10) . . ? C62 N61 Ag2 122.2(7) . 1_455 ? C66 N61 Ag2 123.6(7) . 1_455 ? N61 C62 C63 126.5(10) . . ? N61 C62 O6 108.5(10) . . ? C63 C62 O6 124.9(9) . . ? C62 C63 C64 116.2(10) . . ? C62 C63 H63 121.9 . . ? C64 C63 H63 121.9 . . ? C65 C64 C63 119.1(12) . . ? C65 C64 H64 120.5 . . ? C63 C64 H64 120.5 . . ? C66 C65 C64 121.3(11) . . ? C66 C65 H65 119.4 . . ? C64 C65 H65 119.4 . . ? C65 C66 N61 122.8(10) . . ? C65 C66 H66 118.6 . . ? N61 C66 H66 118.6 . . ? C2' C1' O1' 118.8(7) . . ? C2' C1' C8A' 122.3(8) . . ? O1' C1' C8A' 118.5(8) . . ? C1' C2' C3' 118.9(8) . . ? C1' C2' H2' 120.5 . . ? C3' C2' H2' 120.5 . . ? C4' C3' C2' 120.9(9) . . ? C4' C3' H3' 119.5 . . ? C2' C3' H3' 119.5 . . ? C3' C4' C4A' 120.0(8) . . ? C3' C4' H4' 120.0 . . ? C4A' C4' H4' 120.0 . . ? C4' C4A' C5' 121.8(8) . . ? C4' C4A' C8A' 120.4(8) . . ? C5' C4A' C8A' 117.9(8) . . ? C6' C5' C4A' 120.9(8) . . ? C6' C5' H5' 119.6 . . ? C4A' C5' H5' 119.6 . . ? C5' C6' O6' 119.6(8) . . ? C5' C6' C7' 121.8(8) . . ? O6' C6' C7' 118.6(9) . . ? C8' C7' C6' 118.7(10) . . ? C8' C7' H7' 120.7 . . ? C6' C7' H7' 120.7 . . ? C7' C8' C8A' 120.7(9) . . ? C7' C8' H8' 119.6 . . ? C8A' C8' H8' 119.6 . . ? C8' C8A' C1' 122.7(8) . . ? C8' C8A' C4A' 120.0(8) . . ? C1' C8A' C4A' 117.3(8) . . ? C12' O1' C1' 117.3(7) . . ? C16' N11' C12' 119.2(9) . . ? C16' N11' Ag2 123.3(7) . . ? C12' N11' Ag2 117.6(6) . . ? O1' C12' N11' 112.8(9) . . ? O1' C12' C13' 126.1(9) . . ? N11' C12' C13' 121.1(9) . . ? C12' C13' C14' 119.2(10) . . ? C12' C13' H13' 120.4 . . ? C14' C13' H13' 120.4 . . ? C13' C14' C15' 119.8(11) . . ? C13' C14' H14' 120.1 . . ? C15' C14' H14' 120.1 . . ? C16' C15' C14' 117.5(10) . . ? C16' C15' H15' 121.3 . . ? C14' C15' H15' 121.3 . . ? N11' C16' C15' 123.3(10) . . ? N11' C16' H16' 118.3 . . ? C15' C16' H16' 118.3 . . ? C62' O6' C6' 119.1(7) . . ? C66' N61' C62' 117.0(8) . . ? C66' N61' Ag1 123.9(6) . . ? C62' N61' Ag1 118.3(6) . . ? O6' C62' N61' 112.4(7) . . ? O6' C62' C63' 125.7(8) . . ? N61' C62' C63' 121.8(9) . . ? C64' C63' C62' 118.7(9) . . ? C64' C63' H63' 120.6 . . ? C62' C63' H63' 120.6 . . ? C63' C64' C65' 120.9(10) . . ? C63' C64' H64' 119.5 . . ? C65' C64' H64' 119.5 . . ? C66' C65' C64' 116.6(10) . . ? C66' C65' H65' 121.7 . . ? C64' C65' H65' 121.7 . . ? C65' C66' N61' 124.9(9) . . ? C65' C66' H66' 117.5 . . ? N61' C66' H66' 117.5 . . ? O13 N10 O12 124.6(17) . . ? O13 N10 O11 115.5(15) . . ? O12 N10 O11 119.4(15) . . ? O22A N20A O23A 121(4) . . ? O22A N20A O21A 125(3) . . ? O23A N20A O21A 114(4) . . ? O21B N20B O23B 133(7) . . ? O21B N20B O22B 102(6) . . ? O23B N20B O22B 124(6) . . ? Ag2 O30 H30A 109.5 . . ? Ag2 O30 H30B 109.5 . . ? H30A O30 H30B 109.8 . . ? C40 O40 H40D 123.1 . . ? O40 C40 H40A 109.5 . . ? O40 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? O40 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O50 C50 O50 180(4) . 2_665 ? O50 C50 H50A 109.4 . . ? O50 C50 H50A 70.6 2_665 . ? O50 C50 H50B 109.3 . . ? O50 C50 H50B 70.7 2_665 . ? H50A C50 H50B 109.5 . . ? O50 C50 H50C 109.8 . . ? O50 C50 H50C 70.2 2_665 . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 176.6(8) . . . . ? C8A C1 C2 C3 0.6(15) . . . . ? C1 C2 C3 C4 1.1(15) . . . . ? C2 C3 C4 C4A -1.1(15) . . . . ? C3 C4 C4A C5 -178.7(9) . . . . ? C3 C4 C4A C8A -0.4(14) . . . . ? C4 C4A C5 C6 177.7(9) . . . . ? C8A C4A C5 C6 -0.6(13) . . . . ? C4A C5 C6 C7 1.8(16) . . . . ? C4A C5 C6 O6 174.2(8) . . . . ? C5 C6 C7 C8 -1.7(16) . . . . ? O6 C6 C7 C8 -173.9(9) . . . . ? C6 C7 C8 C8A 0.2(14) . . . . ? C7 C8 C8A C1 179.9(8) . . . . ? C7 C8 C8A C4A 1.0(13) . . . . ? C2 C1 C8A C8 179.0(9) . . . . ? O1 C1 C8A C8 3.0(12) . . . . ? C2 C1 C8A C4A -2.1(13) . . . . ? O1 C1 C8A C4A -178.1(7) . . . . ? C5 C4A C8A C8 -0.8(12) . . . . ? C4 C4A C8A C8 -179.1(8) . . . . ? C5 C4A C8A C1 -179.8(8) . . . . ? C4 C4A C8A C1 2.0(12) . . . . ? C2 C1 O1 C12 98.3(10) . . . . ? C8A C1 O1 C12 -85.5(9) . . . . ? N61' Ag1 N11 C12 -22.7(13) . . . . ? N61' Ag1 N11 C16 154.5(8) . . . . ? C16 N11 C12 O1 177.2(8) . . . . ? Ag1 N11 C12 O1 -5.4(10) . . . . ? C16 N11 C12 C13 -1.5(13) . . . . ? Ag1 N11 C12 C13 175.8(6) . . . . ? C1 O1 C12 N11 160.7(7) . . . . ? C1 O1 C12 C13 -20.6(12) . . . . ? N11 C12 C13 C14 -1.0(13) . . . . ? O1 C12 C13 C14 -179.6(8) . . . . ? C12 C13 C14 C15 2.9(13) . . . . ? C13 C14 C15 C16 -2.4(14) . . . . ? C12 N11 C16 C15 2.1(15) . . . . ? Ag1 N11 C16 C15 -175.0(7) . . . . ? C14 C15 C16 N11 -0.1(16) . . . . ? C5 C6 O6 C62 116.9(12) . . . . ? C7 C6 O6 C62 -70.5(13) . . . . ? C66 N61 C62 C63 -0.1(16) . . . . ? Ag2 N61 C62 C63 -176.5(9) 1_455 . . . ? C66 N61 C62 O6 178.1(9) . . . . ? Ag2 N61 C62 O6 1.6(12) 1_455 . . . ? C6 O6 C62 N61 177.0(10) . . . . ? C6 O6 C62 C63 -4.8(17) . . . . ? N61 C62 C63 C64 1.5(17) . . . . ? O6 C62 C63 C64 -176.3(10) . . . . ? C62 C63 C64 C65 -1.9(16) . . . . ? C63 C64 C65 C66 1.0(17) . . . . ? C64 C65 C66 N61 0.5(18) . . . . ? C62 N61 C66 C65 -1.0(15) . . . . ? Ag2 N61 C66 C65 175.4(9) 1_455 . . . ? O1' C1' C2' C3' -175.7(9) . . . . ? C8A' C1' C2' C3' -3.1(15) . . . . ? C1' C2' C3' C4' 0.0(15) . . . . ? C2' C3' C4' C4A' 1.6(16) . . . . ? C3' C4' C4A' C5' 178.4(9) . . . . ? C3' C4' C4A' C8A' -0.1(15) . . . . ? C4' C4A' C5' C6' -176.1(9) . . . . ? C8A' C4A' C5' C6' 2.4(13) . . . . ? C4A' C5' C6' O6' -177.7(8) . . . . ? C4A' C5' C6' C7' -0.6(15) . . . . ? C5' C6' C7' C8' -1.0(15) . . . . ? O6' C6' C7' C8' 176.1(9) . . . . ? C6' C7' C8' C8A' 0.7(15) . . . . ? C7' C8' C8A' C1' 179.9(9) . . . . ? C7' C8' C8A' C4A' 1.2(15) . . . . ? C2' C1' C8A' C8' -174.2(9) . . . . ? O1' C1' C8A' C8' -1.5(13) . . . . ? C2' C1' C8A' C4A' 4.6(13) . . . . ? O1' C1' C8A' C4A' 177.2(8) . . . . ? C4' C4A' C8A' C8' 175.9(9) . . . . ? C5' C4A' C8A' C8' -2.7(13) . . . . ? C4' C4A' C8A' C1' -2.9(13) . . . . ? C5' C4A' C8A' C1' 178.5(8) . . . . ? C2' C1' O1' C12' -103.6(10) . . . . ? C8A' C1' O1' C12' 83.5(10) . . . . ? N61 Ag2 N11' C16' -156.9(8) 1_655 . . . ? O30 Ag2 N11' C16' -5.9(7) . . . . ? N61 Ag2 N11' C12' 21.8(11) 1_655 . . . ? O30 Ag2 N11' C12' 172.8(6) . . . . ? C1' O1' C12' N11' -159.8(7) . . . . ? C1' O1' C12' C13' 23.1(12) . . . . ? C16' N11' C12' O1' -178.6(7) . . . . ? Ag2 N11' C12' O1' 2.6(9) . . . . ? C16' N11' C12' C13' -1.3(12) . . . . ? Ag2 N11' C12' C13' 179.9(6) . . . . ? O1' C12' C13' C14' 178.0(8) . . . . ? N11' C12' C13' C14' 1.1(13) . . . . ? C12' C13' C14' C15' -0.3(13) . . . . ? C13' C14' C15' C16' -0.2(13) . . . . ? C12' N11' C16' C15' 0.8(13) . . . . ? Ag2 N11' C16' C15' 179.5(7) . . . . ? C14' C15' C16' N11' -0.1(14) . . . . ? C5' C6' O6' C62' -114.9(10) . . . . ? C7' C6' O6' C62' 68.0(12) . . . . ? N11 Ag1 N61' C66' -172.0(8) . . . . ? N11 Ag1 N61' C62' 18.7(12) . . . . ? C6' O6' C62' N61' -175.1(8) . . . . ? C6' O6' C62' C63' 8.6(14) . . . . ? C66' N61' C62' O6' -178.2(8) . . . . ? Ag1 N61' C62' O6' -8.2(10) . . . . ? C66' N61' C62' C63' -1.7(13) . . . . ? Ag1 N61' C62' C63' 168.3(7) . . . . ? O6' C62' C63' C64' 178.4(10) . . . . ? N61' C62' C63' C64' 2.5(15) . . . . ? C62' C63' C64' C65' -2.6(18) . . . . ? C63' C64' C65' C66' 2.0(19) . . . . ? C64' C65' C66' N61' -1.3(18) . . . . ? C62' N61' C66' C65' 1.2(15) . . . . ? Ag1 N61' C66' C65' -168.2(9) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.692 _refine_diff_density_min -1.350 _refine_diff_density_rms 0.127 # Attachment 'Complex10.txt' data_3bo19p _database_code_depnum_ccdc_archive 'CCDC 620552' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Complex 10' _chemical_melting_point ? _chemical_formula_moiety 'C20 H14 Ag N3 O5' _chemical_formula_sum 'C20 H14 Ag N3 O5' _chemical_formula_weight 484.21 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 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' 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 17.6095(4) _cell_length_b 18.6243(4) _cell_length_c 5.46360(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1791.87(6) _cell_formula_units_Z 4 _cell_measurement_temperature 148(2) _cell_measurement_reflns_used 5749 _cell_measurement_theta_min 1.59 _cell_measurement_theta_max 26.49 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.795 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 1.165 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4558 _exptl_absorpt_correction_T_max 0.8446 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 148(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 _diffrn_measurement_method 'Exposures over 0.3\% \f or \w rotation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number no _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 15685 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.0312 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 25.05 _reflns_number_total 3121 _reflns_number_gt 2703 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens 1995)' _computing_cell_refinement 'SAINT (Siemens 1995)' _computing_data_reduction 'SAINT (Siemens 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-93 (Sheldrick, 1993)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _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^)+(0.0347P)^2^+0.2947P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(4) _refine_ls_number_reflns 3121 _refine_ls_number_parameters 290 _refine_ls_number_restraints 33 _refine_ls_R_factor_all 0.0338 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0696 _refine_ls_wR_factor_gt 0.0673 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.117 _refine_ls_shift/su_max 0.051 _refine_ls_shift/su_mean 0.006 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 0.751083(14) 0.406875(13) 0.17108(14) 0.04948(11) Uani 1 1 d . . . C1 C 0.70188(19) 0.58673(17) -0.2932(7) 0.0336(8) Uani 1 1 d . . . C2 C 0.7050(2) 0.65975(18) -0.2834(7) 0.0411(9) Uani 1 1 d . . . H2 H 0.7318 0.6830 -0.1551 0.049 Uiso 1 1 calc R . . C3 C 0.6682(2) 0.7003(2) -0.4641(7) 0.0397(9) Uani 1 1 d . . . H3 H 0.6712 0.7512 -0.4592 0.048 Uiso 1 1 calc R . . C4 C 0.6282(2) 0.66777(18) -0.6467(7) 0.0372(8) Uani 1 1 d . . . H4 H 0.6053 0.6961 -0.7710 0.045 Uiso 1 1 calc R . . C4A C 0.6206(2) 0.59270(18) -0.6524(7) 0.0314(8) Uani 1 1 d . . . C5 C 0.57616(16) 0.55647(16) -0.8291(8) 0.0341(7) Uani 1 1 d . . . H5 H 0.5529 0.5835 -0.9561 0.041 Uiso 1 1 calc R . . C6 C 0.56578(17) 0.48436(16) -0.8229(8) 0.0357(7) Uani 1 1 d . . . H6 H 0.5352 0.4613 -0.9425 0.043 Uiso 1 1 calc R . . C7 C 0.60114(18) 0.44409(18) -0.6358(6) 0.0317(8) Uani 1 1 d . . . C8 C 0.64625(18) 0.47517(18) -0.4632(7) 0.0302(7) Uani 1 1 d . . . H8 H 0.6699 0.4469 -0.3403 0.036 Uiso 1 1 calc R . . C8A C 0.65718(18) 0.55068(18) -0.4706(6) 0.0299(7) Uani 1 1 d . . . O1 O 0.73412(13) 0.54202(15) -0.1182(5) 0.0418(6) Uani 1 1 d . A . N1' N 0.82516(14) 0.50384(14) 0.1328(5) 0.0328(6) Uani 1 1 d . A . C2' C 0.80931(18) 0.54748(18) -0.0535(6) 0.0306(8) Uani 1 1 d . . . C3' C 0.8625(2) 0.59031(17) -0.1672(7) 0.0346(8) Uani 1 1 d . A . H3' H 0.8496 0.6186 -0.3058 0.041 Uiso 1 1 calc R . . C4' C 0.9346(2) 0.59062(18) -0.0731(8) 0.0381(9) Uani 1 1 d . . . H4' H 0.9728 0.6192 -0.1475 0.046 Uiso 1 1 calc R A . C5' C 0.95186(19) 0.54950(18) 0.1293(8) 0.0403(9) Uani 1 1 d . A . H5' H 1.0009 0.5511 0.2018 0.048 Uiso 1 1 calc R . . C6' C 0.8955(2) 0.50588(19) 0.2231(7) 0.0381(9) Uani 1 1 d . . . H6' H 0.9074 0.4759 0.3584 0.046 Uiso 1 1 calc R A . O7 O 0.58338(14) 0.37142(13) -0.6067(4) 0.0372(6) Uani 1 1 d . . . N1" N 0.65499(17) 0.33415(15) -0.9367(5) 0.0352(7) Uani 1 1 d . . . C2" C 0.59294(18) 0.32730(16) -0.8040(7) 0.0325(7) Uani 1 1 d . . . C3" C 0.53751(18) 0.27558(17) -0.8457(9) 0.0398(8) Uani 1 1 d . . . H3" H 0.4943 0.2717 -0.7424 0.048 Uiso 1 1 calc R . . C4" C 0.5473(2) 0.2305(2) -1.0406(8) 0.0509(10) Uani 1 1 d . . . H4" H 0.5106 0.1947 -1.0764 0.061 Uiso 1 1 calc R . . C5" C 0.6109(3) 0.2377(2) -1.1839(8) 0.0511(11) Uani 1 1 d . . . H5" H 0.6185 0.2070 -1.3205 0.061 Uiso 1 1 calc R . . C6" C 0.6627(2) 0.2890(2) -1.1290(7) 0.0471(10) Uani 1 1 d . . . H6" H 0.7063 0.2936 -1.2301 0.057 Uiso 1 1 calc R . . N11 N 0.85586(18) 0.35393(19) 0.6175(7) 0.0519(10) Uani 1 1 d DU . . O11A O 0.7910(5) 0.3404(11) 0.516(3) 0.120(8) Uani 0.423(16) 1 d PDU A 1 O12A O 0.9078(10) 0.3318(18) 0.486(4) 0.076(5) Uani 0.423(16) 1 d PDU A 1 O13A O 0.8708(10) 0.3679(10) 0.820(2) 0.125(7) Uani 0.423(16) 1 d PDU A 1 O11B O 0.7943(5) 0.3887(5) 0.6287(15) 0.068(3) Uani 0.577(16) 1 d PDU A 2 O12B O 0.8859(10) 0.3314(13) 0.445(3) 0.112(6) Uani 0.577(16) 1 d PDU A 2 O13B O 0.8890(6) 0.3542(6) 0.8215(16) 0.092(4) Uani 0.577(16) 1 d PDU A 2 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 0.03071(15) 0.04088(17) 0.0769(2) 0.01517(19) -0.00234(15) -0.01021(11) C1 0.0257(17) 0.0385(18) 0.037(2) 0.0020(16) -0.0008(15) -0.0046(13) C2 0.0332(19) 0.039(2) 0.051(2) -0.0026(17) -0.0034(17) -0.0086(15) C3 0.031(2) 0.0307(19) 0.057(2) -0.0010(18) 0.0048(18) 0.0013(16) C4 0.034(2) 0.032(2) 0.046(2) 0.0043(17) 0.0029(16) 0.0068(15) C4A 0.0235(18) 0.036(2) 0.0346(18) 0.0041(15) 0.0007(14) -0.0003(14) C5 0.0290(16) 0.0395(18) 0.0340(16) 0.007(2) 0.001(2) 0.0035(13) C6 0.0296(16) 0.0415(19) 0.0359(16) -0.001(2) -0.007(2) -0.0018(13) C7 0.0253(18) 0.033(2) 0.0370(18) 0.0002(16) 0.0042(14) -0.0043(14) C8 0.0233(17) 0.0312(18) 0.0361(16) 0.0033(14) 0.0009(14) 0.0030(14) C8A 0.0187(17) 0.0353(19) 0.0357(18) 0.0017(15) 0.0010(14) 0.0000(15) O1 0.0302(14) 0.0485(16) 0.0466(14) 0.0087(12) -0.0118(11) -0.0124(12) N1' 0.0275(15) 0.0337(14) 0.0372(16) 0.0006(13) -0.0011(13) -0.0036(11) C2' 0.0269(18) 0.0309(19) 0.0340(18) -0.0079(15) -0.0021(14) -0.0039(14) C3' 0.031(2) 0.033(2) 0.040(2) -0.0009(15) 0.0008(16) -0.0028(15) C4' 0.029(2) 0.030(2) 0.056(2) 0.0000(17) 0.0070(18) -0.0039(14) C5' 0.0279(18) 0.0371(19) 0.056(3) -0.0028(19) -0.0051(18) -0.0019(14) C6' 0.037(2) 0.039(2) 0.038(2) 0.0014(16) -0.0050(15) -0.0011(15) O7 0.0390(14) 0.0346(14) 0.0382(13) -0.0002(11) 0.0032(11) -0.0082(11) N1" 0.0326(16) 0.0301(15) 0.0429(16) 0.0042(13) 0.0002(13) -0.0004(13) C2" 0.0311(17) 0.0279(16) 0.039(2) 0.0055(17) -0.0045(17) 0.0003(13) C3" 0.0305(16) 0.0350(17) 0.054(2) 0.003(2) -0.006(2) -0.0038(13) C4" 0.056(3) 0.033(2) 0.063(3) -0.001(2) -0.021(2) -0.0050(19) C5" 0.073(3) 0.034(2) 0.046(2) -0.0076(18) -0.001(2) 0.004(2) C6" 0.052(2) 0.043(2) 0.046(2) 0.0042(19) 0.0050(19) 0.0074(19) N11 0.0268(18) 0.049(2) 0.080(3) 0.032(2) 0.0035(17) -0.0012(15) O11A 0.027(5) 0.157(16) 0.176(14) 0.131(12) -0.026(6) -0.024(6) O12A 0.060(6) 0.090(10) 0.080(8) -0.023(7) 0.036(6) -0.044(7) O13A 0.126(12) 0.121(13) 0.127(9) -0.106(11) 0.077(7) -0.050(9) O11B 0.053(4) 0.076(5) 0.075(5) 0.015(4) 0.004(3) 0.024(3) O12B 0.129(13) 0.079(8) 0.128(9) -0.035(8) 0.070(9) -0.032(10) O13B 0.092(7) 0.073(6) 0.112(6) 0.054(5) -0.058(6) -0.011(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1' 2.238(3) . ? Ag1 N1" 2.246(3) 1_556 ? Ag1 O11A 2.360(9) . ? C1 C2 1.362(4) . ? C1 O1 1.389(4) . ? C1 C8A 1.418(5) . ? C2 C3 1.401(5) . ? C2 H2 0.9500 . ? C3 C4 1.364(5) . ? C3 H3 0.9500 . ? C4 C4A 1.405(5) . ? C4 H4 0.9500 . ? C4A C5 1.415(5) . ? C4A C8A 1.419(5) . ? C5 C6 1.356(4) . ? C5 H5 0.9500 . ? C6 C7 1.412(5) . ? C6 H6 0.9500 . ? C7 C8 1.362(5) . ? C7 O7 1.398(4) . ? C8 C8A 1.420(5) . ? C8 H8 0.9500 . ? O1 C2' 1.374(4) . ? N1' C2' 1.332(4) . ? N1' C6' 1.334(4) . ? C2' C3' 1.378(5) . ? C3' C4' 1.371(5) . ? C3' H3' 0.9500 . ? C4' C5' 1.379(6) . ? C4' H4' 0.9500 . ? C5' C6' 1.381(5) . ? C5' H5' 0.9500 . ? C6' H6' 0.9500 . ? O7 C2" 1.366(4) . ? N1" C2" 1.317(4) . ? N1" C6" 1.352(5) . ? N1" Ag1 2.246(3) 1_554 ? C2" C3" 1.390(4) . ? C3" C4" 1.367(6) . ? C3" H3" 0.9500 . ? C4" C5" 1.373(6) . ? C4" H4" 0.9500 . ? C5" C6" 1.355(6) . ? C5" H5" 0.9500 . ? C6" H6" 0.9500 . ? N11 O12B 1.160(10) . ? N11 O13A 1.166(11) . ? N11 O12A 1.233(12) . ? N11 O13B 1.258(8) . ? N11 O11B 1.264(6) . ? N11 O11A 1.295(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1' Ag1 N1" 154.35(11) . 1_556 ? N1' Ag1 O11A 108.9(3) . . ? N1" Ag1 O11A 96.7(3) 1_556 . ? C2 C1 O1 123.7(3) . . ? C2 C1 C8A 121.5(3) . . ? O1 C1 C8A 114.4(3) . . ? C1 C2 C3 119.5(4) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C4 C3 C2 121.0(3) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C3 C4 C4A 120.5(3) . . ? C3 C4 H4 119.8 . . ? C4A C4 H4 119.8 . . ? C4 C4A C5 122.8(3) . . ? C4 C4A C8A 119.4(3) . . ? C5 C4A C8A 117.8(3) . . ? C6 C5 C4A 122.0(4) . . ? C6 C5 H5 119.0 . . ? C4A C5 H5 119.0 . . ? C5 C6 C7 119.0(3) . . ? C5 C6 H6 120.5 . . ? C7 C6 H6 120.5 . . ? C8 C7 O7 117.6(3) . . ? C8 C7 C6 122.2(3) . . ? O7 C7 C6 119.8(3) . . ? C7 C8 C8A 118.7(3) . . ? C7 C8 H8 120.6 . . ? C8A C8 H8 120.6 . . ? C8 C8A C1 121.7(3) . . ? C8 C8A C4A 120.3(3) . . ? C1 C8A C4A 118.0(3) . . ? C2' O1 C1 121.8(3) . . ? C2' N1' C6' 117.4(3) . . ? C2' N1' Ag1 116.2(2) . . ? C6' N1' Ag1 122.0(2) . . ? N1' C2' O1 110.7(3) . . ? N1' C2' C3' 123.7(3) . . ? O1 C2' C3' 125.6(3) . . ? C4' C3' C2' 117.6(3) . . ? C4' C3' H3' 121.2 . . ? C2' C3' H3' 121.2 . . ? C3' C4' C5' 120.2(3) . . ? C3' C4' H4' 119.9 . . ? C5' C4' H4' 119.9 . . ? C4' C5' C6' 117.8(3) . . ? C4' C5' H5' 121.1 . . ? C6' C5' H5' 121.1 . . ? N1' C6' C5' 123.2(3) . . ? N1' C6' H6' 118.4 . . ? C5' C6' H6' 118.4 . . ? C2" O7 C7 117.7(3) . . ? C2" N1" C6" 116.8(3) . . ? C2" N1" Ag1 122.6(2) . 1_554 ? C6" N1" Ag1 120.2(3) . 1_554 ? N1" C2" O7 118.6(3) . . ? N1" C2" C3" 124.0(4) . . ? O7 C2" C3" 117.4(3) . . ? C4" C3" C2" 117.7(4) . . ? C4" C3" H3" 121.2 . . ? C2" C3" H3" 121.2 . . ? C3" C4" C5" 119.2(4) . . ? C3" C4" H4" 120.4 . . ? C5" C4" H4" 120.4 . . ? C6" C5" C4" 119.4(4) . . ? C6" C5" H5" 120.3 . . ? C4" C5" H5" 120.3 . . ? N1" C6" C5" 122.9(4) . . ? N1" C6" H6" 118.5 . . ? C5" C6" H6" 118.5 . . ? O12B N11 O13A 138.5(13) . . ? O12B N11 O12A 21.3(17) . . ? O13A N11 O12A 117.3(12) . . ? O12B N11 O13B 120.7(11) . . ? O13A N11 O13B 19.0(11) . . ? O12A N11 O13B 99.9(12) . . ? O12B N11 O11B 128.0(12) . . ? O13A N11 O11B 91.9(10) . . ? O12A N11 O11B 146.7(14) . . ? O13B N11 O11B 110.6(7) . . ? O12B N11 O11A 89.0(12) . . ? O13A N11 O11A 130.5(12) . . ? O12A N11 O11A 109.8(14) . . ? O13B N11 O11A 142.2(9) . . ? O11B N11 O11A 50.6(8) . . ? N11 O11A Ag1 120.2(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 -177.6(3) . . . . ? C8A C1 C2 C3 -5.2(5) . . . . ? C1 C2 C3 C4 1.3(6) . . . . ? C2 C3 C4 C4A 2.4(6) . . . . ? C3 C4 C4A C5 176.2(4) . . . . ? C3 C4 C4A C8A -2.1(5) . . . . ? C4 C4A C5 C6 -175.9(4) . . . . ? C8A C4A C5 C6 2.4(5) . . . . ? C4A C5 C6 C7 -0.7(5) . . . . ? C5 C6 C7 C8 -0.9(5) . . . . ? C5 C6 C7 O7 171.7(3) . . . . ? O7 C7 C8 C8A -172.0(3) . . . . ? C6 C7 C8 C8A 0.8(5) . . . . ? C7 C8 C8A C1 178.4(3) . . . . ? C7 C8 C8A C4A 1.0(5) . . . . ? C2 C1 C8A C8 -172.1(3) . . . . ? O1 C1 C8A C8 0.9(5) . . . . ? C2 C1 C8A C4A 5.4(5) . . . . ? O1 C1 C8A C4A 178.4(3) . . . . ? C4 C4A C8A C8 175.8(3) . . . . ? C5 C4A C8A C8 -2.5(5) . . . . ? C4 C4A C8A C1 -1.7(5) . . . . ? C5 C4A C8A C1 179.9(3) . . . . ? C2 C1 O1 C2' -54.1(5) . . . . ? C8A C1 O1 C2' 133.0(3) . . . . ? N1" Ag1 N1' C2' -0.6(4) 1_556 . . . ? O11A Ag1 N1' C2' -179.5(7) . . . . ? N1" Ag1 N1' C6' -156.3(3) 1_556 . . . ? O11A Ag1 N1' C6' 24.8(7) . . . . ? C6' N1' C2' O1 -176.9(3) . . . . ? Ag1 N1' C2' O1 26.2(3) . . . . ? C6' N1' C2' C3' 4.7(5) . . . . ? Ag1 N1' C2' C3' -152.2(3) . . . . ? C1 O1 C2' N1' 174.2(3) . . . . ? C1 O1 C2' C3' -7.5(5) . . . . ? N1' C2' C3' C4' -3.8(5) . . . . ? O1 C2' C3' C4' 178.1(3) . . . . ? C2' C3' C4' C5' -0.5(5) . . . . ? C3' C4' C5' C6' 3.4(6) . . . . ? C2' N1' C6' C5' -1.4(5) . . . . ? Ag1 N1' C6' C5' 154.1(3) . . . . ? C4' C5' C6' N1' -2.5(6) . . . . ? C8 C7 O7 C2" -131.0(3) . . . . ? C6 C7 O7 C2" 56.1(4) . . . . ? C6" N1" C2" O7 179.4(3) . . . . ? Ag1 N1" C2" O7 6.8(4) 1_554 . . . ? C6" N1" C2" C3" 2.3(5) . . . . ? Ag1 N1" C2" C3" -170.4(3) 1_554 . . . ? C7 O7 C2" N1" 43.5(4) . . . . ? C7 O7 C2" C3" -139.2(3) . . . . ? N1" C2" C3" C4" -1.9(5) . . . . ? O7 C2" C3" C4" -179.0(3) . . . . ? C2" C3" C4" C5" 0.5(6) . . . . ? C3" C4" C5" C6" 0.2(6) . . . . ? C2" N1" C6" C5" -1.5(5) . . . . ? Ag1 N1" C6" C5" 171.4(3) 1_554 . . . ? C4" C5" C6" N1" 0.2(6) . . . . ? O12B N11 O11A Ag1 -69(2) . . . . ? O13A N11 O11A Ag1 125.3(17) . . . . ? O12A N11 O11A Ag1 -73(2) . . . . ? O13B N11 O11A Ag1 147.2(10) . . . . ? O11B N11 O11A Ag1 75.6(12) . . . . ? N1' Ag1 O11A N11 -13.7(19) . . . . ? N1" Ag1 O11A N11 166.8(17) 1_556 . . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 0.321 _refine_diff_density_min -0.608 _refine_diff_density_rms 0.052