Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name P.J.Steel _publ_contact_author_address ; Department of Chemistry University of Canterbury Christchurch 1 4800 NEW ZEALAND ; _publ_contact_author_email PETER.STEEL@CANTERBURY.AC.NZ _publ_section_title ; Chiral heterocyclic ligands. XIV. Control of directionality in silver coordination polymers through ligand design ; loop_ _publ_author_name P.J.Steel 'Christopher M. Fitchett' data_3cf1j _database_code_depnum_ccdc_archive 'CCDC 611660' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Cmpd2 _chemical_melting_point ? _chemical_formula_moiety 'C20 H28 N2' _chemical_formula_sum 'C20 H28 N2' _chemical_formula_weight 296.44 _chemical_absolute_configuration rm 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' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P 41 21 2' _symmetry_space_group_name_Hall 'P 4abw 2nw' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 10.7884(14) _cell_length_b 10.7884(14) _cell_length_c 14.867(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1730.3(5) _cell_formula_units_Z 4 _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 0.71 _exptl_crystal_size_mid 0.65 _exptl_crystal_size_min 0.51 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.138 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648 _exptl_absorpt_coefficient_mu 0.066 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.624 _exptl_absorpt_correction_T_max 0.965 _exptl_absorpt_process_details 'Blessing Acta Cryst. (1995) A51 33-38' _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 CCD _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21642 _diffrn_reflns_av_R_equivalents 0.0211 _diffrn_reflns_av_sigmaI/netI 0.0063 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 26.32 _reflns_number_total 1764 _reflns_number_gt 1705 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0673P)^2^+0.3359P] 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(3) _refine_ls_number_reflns 1764 _refine_ls_number_parameters 101 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0392 _refine_ls_R_factor_gt 0.0379 _refine_ls_wR_factor_ref 0.1063 _refine_ls_wR_factor_gt 0.1045 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.070 _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 N1 N -0.07263(10) -0.07263(10) 0.0000 0.0237(3) Uani 1 2 d S . . C2 C 0.04901(12) -0.09554(12) 0.00900(8) 0.0224(3) Uani 1 1 d . . . C3 C 0.14090(12) -0.00321(13) 0.00936(8) 0.0233(3) Uani 1 1 d . . . N4 N 0.11791(10) 0.11791(10) 0.0000 0.0262(4) Uani 1 2 d S . . C5 C 0.26318(12) -0.06800(13) 0.02519(9) 0.0271(3) Uani 1 1 d . . . H5A H 0.3389 -0.0209 0.0070 0.033 Uiso 1 1 calc R . . C6 C 0.25820(14) -0.11020(14) 0.12515(10) 0.0327(3) Uani 1 1 d . . . H6A H 0.3390 -0.1443 0.1448 0.039 Uiso 1 1 calc R . . H6B H 0.2349 -0.0406 0.1652 0.039 Uiso 1 1 calc R . . C7 C 0.15643(12) -0.21208(14) 0.12449(9) 0.0308(3) Uani 1 1 d . . . H7A H 0.0865 -0.1889 0.1642 0.037 Uiso 1 1 calc R . . H7B H 0.1905 -0.2926 0.1447 0.037 Uiso 1 1 calc R . . C8 C 0.11394(13) -0.21892(12) 0.02429(9) 0.0256(3) Uani 1 1 d . . . C9 C 0.23975(12) -0.19149(13) -0.02605(9) 0.0274(3) Uani 1 1 d . . . C10 C 0.34156(14) -0.28898(14) -0.01037(11) 0.0375(4) Uani 1 1 d . . . H10A H 0.4163 -0.2654 -0.0437 0.056 Uiso 1 1 calc R . . H10B H 0.3125 -0.3700 -0.0314 0.056 Uiso 1 1 calc R . . H10D H 0.3607 -0.2936 0.0540 0.056 Uiso 1 1 calc R . . C11 C 0.22356(16) -0.17319(16) -0.12797(10) 0.0401(4) Uani 1 1 d . . . H11A H 0.3044 -0.1565 -0.1555 0.060 Uiso 1 1 calc R . . H11D H 0.1680 -0.1030 -0.1390 0.060 Uiso 1 1 calc R . . H11B H 0.1880 -0.2484 -0.1544 0.060 Uiso 1 1 calc R . . C12 C 0.04320(15) -0.33509(13) -0.00121(12) 0.0388(4) Uani 1 1 d . . . H12D H -0.0326 -0.3406 0.0349 0.058 Uiso 1 1 calc R . . H12A H 0.0951 -0.4080 0.0101 0.058 Uiso 1 1 calc R . . H12B H 0.0213 -0.3317 -0.0651 0.058 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 N1 0.0235(5) 0.0235(5) 0.0241(7) 0.0024(4) -0.0024(4) 0.0021(6) C2 0.0234(6) 0.0222(6) 0.0216(5) 0.0023(5) 0.0002(5) 0.0015(5) C3 0.0230(6) 0.0255(6) 0.0213(6) 0.0008(5) -0.0008(5) 0.0007(5) N4 0.0249(5) 0.0249(5) 0.0289(8) 0.0018(4) -0.0018(4) -0.0003(6) C5 0.0215(6) 0.0278(7) 0.0322(7) 0.0024(5) -0.0012(5) 0.0012(5) C6 0.0325(7) 0.0353(7) 0.0303(7) -0.0002(6) -0.0102(6) 0.0045(6) C7 0.0300(7) 0.0356(7) 0.0270(6) 0.0087(6) -0.0003(5) 0.0048(5) C8 0.0235(6) 0.0231(6) 0.0301(6) 0.0025(5) -0.0021(5) 0.0027(5) C9 0.0247(6) 0.0291(7) 0.0284(6) 0.0009(5) 0.0008(5) 0.0054(5) C10 0.0324(8) 0.0359(8) 0.0443(8) 0.0022(7) 0.0020(6) 0.0122(6) C11 0.0444(9) 0.0487(9) 0.0271(7) -0.0006(7) 0.0048(7) 0.0134(7) C12 0.0333(8) 0.0229(7) 0.0600(10) 0.0001(7) -0.0111(7) 0.0010(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 N1 C2 1.3420(15) . ? N1 C2 1.3420(15) 7 ? C2 C3 1.4054(17) . ? C2 C8 1.5213(17) . ? C3 N4 1.3372(16) . ? C3 C5 1.5114(17) . ? N4 C3 1.3372(16) 7 ? C5 C6 1.555(2) . ? C5 C9 1.5553(19) . ? C6 C7 1.554(2) . ? C7 C8 1.5603(18) . ? C8 C12 1.5156(19) . ? C8 C9 1.5780(19) . ? C9 C11 1.5379(19) . ? C9 C10 1.5385(18) . ? 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 C2 N1 C2 111.72(15) . 7 ? N1 C2 C3 124.03(12) . . ? N1 C2 C8 128.78(12) . . ? C3 C2 C8 107.14(11) . . ? N4 C3 C2 124.15(13) . . ? N4 C3 C5 129.05(12) . . ? C2 C3 C5 106.77(12) . . ? C3 N4 C3 111.92(16) 7 . ? C3 C5 C6 104.72(11) . . ? C3 C5 C9 100.26(10) . . ? C6 C5 C9 102.22(11) . . ? C7 C6 C5 103.03(11) . . ? C6 C7 C8 104.31(11) . . ? C12 C8 C2 117.01(11) . . ? C12 C8 C7 115.21(12) . . ? C2 C8 C7 103.69(10) . . ? C12 C8 C9 118.01(12) . . ? C2 C8 C9 99.27(10) . . ? C7 C8 C9 101.03(10) . . ? C11 C9 C10 108.55(11) . . ? C11 C9 C5 113.02(12) . . ? C10 C9 C5 113.29(11) . . ? C11 C9 C8 113.18(12) . . ? C10 C9 C8 114.45(11) . . ? C5 C9 C8 93.90(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 C2 N1 C2 C3 0.28(8) 7 . . . ? C2 N1 C2 C8 177.45(14) 7 . . . ? N1 C2 C3 N4 -0.62(18) . . . . ? C8 C2 C3 N4 -178.31(10) . . . . ? N1 C2 C3 C5 177.47(10) . . . . ? C8 C2 C3 C5 -0.22(13) . . . . ? C2 C3 N4 C3 0.29(8) . . . 7 ? C5 C3 N4 C3 -177.35(15) . . . 7 ? N4 C3 C5 C6 106.95(13) . . . . ? C2 C3 C5 C6 -71.01(13) . . . . ? N4 C3 C5 C9 -147.38(12) . . . . ? C2 C3 C5 C9 34.66(13) . . . . ? C3 C5 C6 C7 68.34(13) . . . . ? C9 C5 C6 C7 -35.86(13) . . . . ? C5 C6 C7 C8 0.42(14) . . . . ? N1 C2 C8 C12 20.72(19) . . . . ? C3 C2 C8 C12 -161.74(13) . . . . ? N1 C2 C8 C7 -107.32(13) . . . . ? C3 C2 C8 C7 70.22(12) . . . . ? N1 C2 C8 C9 148.84(11) . . . . ? C3 C2 C8 C9 -33.62(12) . . . . ? C6 C7 C8 C12 162.75(12) . . . . ? C6 C7 C8 C2 -68.10(13) . . . . ? C6 C7 C8 C9 34.39(13) . . . . ? C3 C5 C9 C11 65.08(14) . . . . ? C6 C5 C9 C11 172.74(12) . . . . ? C3 C5 C9 C10 -170.91(11) . . . . ? C6 C5 C9 C10 -63.25(14) . . . . ? C3 C5 C9 C8 -52.16(11) . . . . ? C6 C5 C9 C8 55.50(11) . . . . ? C12 C8 C9 C11 61.89(16) . . . . ? C2 C8 C9 C11 -65.56(13) . . . . ? C7 C8 C9 C11 -171.59(12) . . . . ? C12 C8 C9 C10 -63.21(16) . . . . ? C2 C8 C9 C10 169.34(11) . . . . ? C7 C8 C9 C10 63.32(14) . . . . ? C12 C8 C9 C5 178.99(12) . . . . ? C2 C8 C9 C5 51.54(10) . . . . ? C7 C8 C9 C5 -54.48(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.32 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.192 _refine_diff_density_min -0.215 _refine_diff_density_rms 0.040 # Attachment '3CF1QR.CIF' data_3cf1qr _database_code_depnum_ccdc_archive 'CCDC 611661' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Cmpd5 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H28 Ag N3 O4' _chemical_formula_weight 482.32 _chemical_absolute_configuration ad 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 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.721(4) _cell_length_b 14.368(4) _cell_length_c 22.876(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4510(2) _cell_formula_units_Z 8 _cell_measurement_temperature 168(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.421 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1984 _exptl_absorpt_coefficient_mu 0.922 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.823 _exptl_absorpt_correction_T_max 0.912 _exptl_absorpt_process_details 'Blessing Acta Cryst. 1995(A51) 33-38' _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 CCD _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 58511 _diffrn_reflns_av_R_equivalents 0.0494 _diffrn_reflns_av_sigmaI/netI 0.0345 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 26.45 _reflns_number_total 9154 _reflns_number_gt 6966 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0728P)^2^+1.3177P] 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 -0.06(3) _refine_ls_number_reflns 9154 _refine_ls_number_parameters 547 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0672 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1199 _refine_ls_wR_factor_gt 0.1071 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.007 _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 0.65378(3) 0.28347(2) 0.002834(14) 0.03686(11) Uani 1 1 d . . . Ag2 Ag 0.64583(3) 0.78330(3) -0.006714(17) 0.04632(13) Uani 1 1 d . . . N1 N 0.6337(3) 0.4350(3) 0.00549(17) 0.0304(9) Uani 1 1 d . . . C2 C 0.6706(4) 0.4876(3) 0.04869(18) 0.0277(11) Uani 1 1 d . . . C3 C 0.7221(4) 0.4596(3) 0.10447(19) 0.0322(11) Uani 1 1 d . . . H3A H 0.7077 0.3956 0.1192 0.039 Uiso 1 1 calc R . . C4 C 0.8321(4) 0.4822(3) 0.0933(2) 0.0368(11) Uani 1 1 d . . . H4A H 0.8733 0.4602 0.1260 0.044 Uiso 1 1 calc R . . H4B H 0.8552 0.4536 0.0565 0.044 Uiso 1 1 calc R . . C5 C 0.8327(3) 0.5896(3) 0.0892(2) 0.0363(11) Uani 1 1 d . . . H5A H 0.8539 0.6103 0.0500 0.044 Uiso 1 1 calc R . . H5B H 0.8768 0.6168 0.1189 0.044 Uiso 1 1 calc R . . C6 C 0.7240(3) 0.6186(3) 0.10114(18) 0.0283(10) Uani 1 1 d . . . C7 C 0.6692(4) 0.5853(3) 0.04683(18) 0.0283(10) Uani 1 1 d . . . C8 C 0.6912(3) 0.5418(3) 0.14560(18) 0.0303(10) Uani 1 1 d . . . C9 C 0.7477(4) 0.5421(3) 0.20399(19) 0.0414(12) Uani 1 1 d . . . H9A H 0.7269 0.5954 0.2276 0.062 Uiso 1 1 calc R . . H9B H 0.8178 0.5469 0.1961 0.062 Uiso 1 1 calc R . . H9C H 0.7344 0.4843 0.2253 0.062 Uiso 1 1 calc R . . C10 C 0.5826(4) 0.5428(4) 0.1594(2) 0.0451(13) Uani 1 1 d . . . H10A H 0.5678 0.5958 0.1849 0.068 Uiso 1 1 calc R . . H10B H 0.5647 0.4848 0.1793 0.068 Uiso 1 1 calc R . . H10C H 0.5454 0.5484 0.1230 0.068 Uiso 1 1 calc R . . C11 C 0.7104(4) 0.7191(3) 0.11977(19) 0.0382(11) Uani 1 1 d . . . H11A H 0.6411 0.7311 0.1268 0.057 Uiso 1 1 calc R . . H11B H 0.7341 0.7605 0.0888 0.057 Uiso 1 1 calc R . . H11C H 0.7472 0.7306 0.1558 0.057 Uiso 1 1 calc R . . N12 N 0.6296(2) 0.6332(2) 0.00254(17) 0.0271(8) Uani 1 1 d . . . C13 C 0.5885(4) 0.5794(3) -0.03959(18) 0.0278(10) Uani 1 1 d . . . C14 C 0.5920(4) 0.4830(3) -0.0378(2) 0.0276(11) Uani 1 1 d . . . C15 C 0.5394(3) 0.4489(3) -0.0917(2) 0.0324(11) Uani 1 1 d . . . H15A H 0.5564 0.3844 -0.1046 0.039 Uiso 1 1 calc R . . C16 C 0.4293(4) 0.4658(3) -0.0779(2) 0.0427(12) Uani 1 1 d . . . H16A H 0.3869 0.4387 -0.1085 0.051 Uiso 1 1 calc R . . H16B H 0.4111 0.4395 -0.0394 0.051 Uiso 1 1 calc R . . C17 C 0.4232(4) 0.5743(3) -0.0777(2) 0.0433(13) Uani 1 1 d . . . H17A H 0.4032 0.5977 -0.0387 0.052 Uiso 1 1 calc R . . H17B H 0.3761 0.5967 -0.1073 0.052 Uiso 1 1 calc R . . C18 C 0.5290(3) 0.6067(3) -0.09291(19) 0.0328(11) Uani 1 1 d . . . C19 C 0.5632(3) 0.5271(3) -0.13584(19) 0.0304(10) Uani 1 1 d . . . C20 C 0.5039(4) 0.5224(4) -0.1933(2) 0.0476(13) Uani 1 1 d . . . H20A H 0.5292 0.4719 -0.2178 0.071 Uiso 1 1 calc R . . H20B H 0.5098 0.5816 -0.2142 0.071 Uiso 1 1 calc R . . H20C H 0.4353 0.5105 -0.1842 0.071 Uiso 1 1 calc R . . C21 C 0.6708(4) 0.5329(4) -0.1521(2) 0.0407(12) Uani 1 1 d . . . H21A H 0.6872 0.4818 -0.1787 0.061 Uiso 1 1 calc R . . H21B H 0.7105 0.5280 -0.1166 0.061 Uiso 1 1 calc R . . H21C H 0.6838 0.5925 -0.1713 0.061 Uiso 1 1 calc R . . C22 C 0.5354(4) 0.7070(3) -0.1138(2) 0.0400(12) Uani 1 1 d . . . H22A H 0.5115 0.7486 -0.0830 0.060 Uiso 1 1 calc R . . H22B H 0.4953 0.7147 -0.1490 0.060 Uiso 1 1 calc R . . H22C H 0.6033 0.7223 -0.1229 0.060 Uiso 1 1 calc R . . N1' N 0.6298(3) -0.0669(3) -0.00860(17) 0.0319(9) Uani 1 1 d . . . C2' C 0.6571(4) -0.0151(3) -0.05468(19) 0.0301(10) Uani 1 1 d . . . C3' C 0.6885(4) -0.0452(3) -0.11438(19) 0.0344(12) Uani 1 1 d . . . H3'A H 0.7137 -0.1103 -0.1174 0.041 Uiso 1 1 calc R . . C4' C 0.5999(4) -0.0213(3) -0.1545(2) 0.0424(12) Uani 1 1 d . . . H4'A H 0.6096 -0.0456 -0.1946 0.051 Uiso 1 1 calc R . . H4'B H 0.5385 -0.0468 -0.1384 0.051 Uiso 1 1 calc R . . C5' C 0.5993(4) 0.0864(3) -0.1539(2) 0.0381(12) Uani 1 1 d . . . H5'A H 0.5378 0.1104 -0.1370 0.046 Uiso 1 1 calc R . . H5'B H 0.6069 0.1116 -0.1939 0.046 Uiso 1 1 calc R . . C6' C 0.6880(3) 0.1135(3) -0.11492(19) 0.0307(11) Uani 1 1 d . . . C7' C 0.6581(3) 0.0818(3) -0.05373(17) 0.0266(9) Uani 1 1 d . . . C8' C 0.7625(4) 0.0327(3) -0.1294(2) 0.0370(11) Uani 1 1 d . . . C9' C 0.7977(4) 0.0312(4) -0.1940(2) 0.0552(15) Uani 1 1 d . . . H9'A H 0.8436 -0.0203 -0.1996 0.083 Uiso 1 1 calc R . . H9'B H 0.8301 0.0902 -0.2032 0.083 Uiso 1 1 calc R . . H9'C H 0.7415 0.0228 -0.2199 0.083 Uiso 1 1 calc R . . C10' C 0.8519(4) 0.0317(4) -0.0900(2) 0.0545(15) Uani 1 1 d . . . H10D H 0.8950 -0.0194 -0.1017 0.082 Uiso 1 1 calc R . . H10E H 0.8315 0.0228 -0.0494 0.082 Uiso 1 1 calc R . . H10F H 0.8867 0.0909 -0.0937 0.082 Uiso 1 1 calc R . . C11' C 0.7237(4) 0.2127(4) -0.12222(19) 0.0441(13) Uani 1 1 d . . . H11D H 0.6716 0.2561 -0.1114 0.066 Uiso 1 1 calc R . . H11E H 0.7424 0.2232 -0.1630 0.066 Uiso 1 1 calc R . . H11F H 0.7803 0.2231 -0.0969 0.066 Uiso 1 1 calc R . . N12' N 0.6318(2) 0.1325(2) -0.00550(16) 0.0246(8) Uani 1 1 d . . . C13' C 0.6022(3) 0.0804(3) 0.03916(19) 0.0256(10) Uani 1 1 d . . . C14' C 0.6015(4) -0.0173(3) 0.0390(2) 0.0294(11) Uani 1 1 d . . . C15' C 0.5668(3) -0.0508(3) 0.09728(19) 0.0317(11) Uani 1 1 d . . . H15B H 0.5411 -0.1159 0.0985 0.038 Uiso 1 1 calc R . . C16' C 0.6510(4) -0.0283(3) 0.1405(2) 0.0370(11) Uani 1 1 d . . . H16C H 0.6379 -0.0548 0.1797 0.044 Uiso 1 1 calc R . . H16D H 0.7139 -0.0529 0.1259 0.044 Uiso 1 1 calc R . . C17' C 0.6518(4) 0.0791(3) 0.14237(19) 0.0352(11) Uani 1 1 d . . . H17C H 0.7150 0.1039 0.1284 0.042 Uiso 1 1 calc R . . H17D H 0.6399 0.1019 0.1826 0.042 Uiso 1 1 calc R . . C18' C 0.5668(3) 0.1089(3) 0.10047(18) 0.0276(10) Uani 1 1 d . . . C19' C 0.4912(4) 0.0283(3) 0.1112(2) 0.0361(11) Uani 1 1 d . . . C20' C 0.4531(4) 0.0259(4) 0.1746(2) 0.0481(13) Uani 1 1 d . . . H20D H 0.4066 -0.0254 0.1789 0.072 Uiso 1 1 calc R . . H20E H 0.4205 0.0849 0.1836 0.072 Uiso 1 1 calc R . . H20F H 0.5078 0.0167 0.2015 0.072 Uiso 1 1 calc R . . C21' C 0.4051(4) 0.0281(4) 0.0694(3) 0.0499(14) Uani 1 1 d . . . H21D H 0.3621 -0.0244 0.0787 0.075 Uiso 1 1 calc R . . H21E H 0.4288 0.0219 0.0292 0.075 Uiso 1 1 calc R . . H21F H 0.3689 0.0865 0.0734 0.075 Uiso 1 1 calc R . . C22' C 0.5318(4) 0.2076(3) 0.10791(19) 0.0367(11) Uani 1 1 d . . . H22D H 0.4780 0.2195 0.0807 0.055 Uiso 1 1 calc R . . H22E H 0.5854 0.2507 0.0998 0.055 Uiso 1 1 calc R . . H22F H 0.5090 0.2167 0.1481 0.055 Uiso 1 1 calc R . . N10 N 0.3632(4) 0.7451(3) 0.0647(2) 0.0539(13) Uani 1 1 d . . . O11 O 0.3399(4) 0.7342(4) 0.0122(2) 0.0989(17) Uani 1 1 d . . . O12 O 0.2954(3) 0.7602(4) 0.0991(2) 0.0820(15) Uani 1 1 d . . . O13 O 0.4476(3) 0.7366(4) 0.0819(2) 0.0902(16) Uani 1 1 d . . . N20 N 0.8653(3) 0.2576(3) 0.0529(2) 0.0427(11) Uani 1 1 d . . . O21 O 0.8483(3) 0.2660(4) -0.00060(16) 0.0688(12) Uani 1 1 d . . . O22 O 0.7947(3) 0.2478(2) 0.08704(16) 0.0507(10) Uani 1 1 d . . . O23 O 0.9503(3) 0.2603(3) 0.0724(2) 0.0632(12) Uani 1 1 d . . . O1A O 0.5674(13) -0.2330(9) -0.2953(7) 0.082(7) Uani 0.41(2) 1 d P A 1 O1B O 0.6323(13) -0.3006(8) -0.2959(5) 0.076(6) Uani 0.342(13) 1 d P B 2 O1C O 0.6475(19) -0.2240(11) -0.2725(5) 0.079(8) Uani 0.32(2) 1 d P C 3 O2A O 0.4754(19) -0.225(2) 0.1985(19) 0.076(15) Uani 0.18(2) 1 d P D 1 O2B O 0.4124(12) -0.2970(11) 0.2159(5) 0.058(7) Uani 0.309(18) 1 d P E 2 O2C O 0.415(3) -0.2246(14) 0.2311(6) 0.225(13) Uani 0.58(3) 1 d P F 3 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 0.0586(2) 0.01755(19) 0.0344(2) -0.00026(17) 0.0023(2) -0.00235(17) Ag2 0.0845(3) 0.0173(2) 0.0372(2) -0.00017(18) -0.0130(2) -0.00015(19) N1 0.042(2) 0.020(2) 0.029(2) -0.0005(17) 0.003(2) -0.0032(16) C2 0.038(3) 0.023(2) 0.022(2) 0.0020(16) -0.002(2) -0.004(2) C3 0.044(3) 0.023(2) 0.030(2) 0.0031(18) 0.000(2) -0.001(2) C4 0.038(3) 0.033(2) 0.040(3) 0.002(2) 0.002(2) 0.006(2) C5 0.033(3) 0.034(2) 0.042(3) -0.001(2) 0.006(2) -0.002(2) C6 0.036(3) 0.021(2) 0.028(2) -0.0031(17) -0.004(2) 0.0022(19) C7 0.034(3) 0.025(2) 0.025(2) -0.0021(17) -0.001(2) -0.001(2) C8 0.033(3) 0.033(3) 0.025(2) 0.0028(18) -0.0019(19) -0.003(2) C9 0.053(3) 0.042(3) 0.029(2) -0.001(2) -0.008(2) 0.004(2) C10 0.046(3) 0.055(4) 0.035(3) 0.003(3) -0.001(2) -0.004(3) C11 0.052(3) 0.029(3) 0.034(2) -0.006(2) -0.010(2) 0.005(3) N12 0.037(2) 0.020(2) 0.024(2) -0.0017(17) -0.007(2) 0.0024(14) C13 0.034(3) 0.027(3) 0.023(2) -0.0023(19) 0.005(2) 0.002(2) C14 0.032(3) 0.025(3) 0.025(3) 0.001(2) -0.005(2) 0.000(2) C15 0.037(3) 0.027(3) 0.033(3) -0.0059(19) 0.002(2) -0.001(2) C16 0.040(3) 0.044(3) 0.044(3) -0.007(2) 0.001(2) -0.012(2) C17 0.032(3) 0.040(3) 0.058(3) -0.006(2) 0.001(2) 0.006(2) C18 0.037(3) 0.032(3) 0.030(2) -0.0007(19) -0.005(2) 0.000(2) C19 0.032(3) 0.034(3) 0.025(2) -0.0044(18) -0.006(2) 0.000(2) C20 0.056(4) 0.054(3) 0.034(3) 0.000(2) -0.015(2) 0.004(3) C21 0.040(3) 0.047(3) 0.035(3) -0.003(2) 0.005(2) 0.004(3) C22 0.049(3) 0.030(3) 0.041(3) 0.008(2) -0.017(2) 0.006(2) N1' 0.050(2) 0.0170(19) 0.029(2) -0.0001(16) 0.005(2) -0.0014(16) C2' 0.038(3) 0.024(2) 0.029(2) -0.0019(17) -0.002(2) 0.004(2) C3' 0.042(3) 0.034(3) 0.027(2) -0.0037(19) 0.005(2) 0.008(2) C4' 0.052(3) 0.041(3) 0.034(3) -0.006(2) 0.000(2) -0.004(3) C5' 0.050(3) 0.038(3) 0.026(2) 0.001(2) -0.005(2) 0.003(3) C6' 0.031(3) 0.036(3) 0.025(2) 0.0034(18) 0.0015(19) -0.003(2) C7' 0.026(2) 0.025(2) 0.028(2) -0.0029(17) 0.003(2) 0.001(2) C8' 0.036(3) 0.044(3) 0.031(2) -0.006(2) 0.008(2) 0.001(2) C9' 0.060(4) 0.064(4) 0.042(3) -0.011(3) 0.017(3) 0.002(3) C10' 0.031(3) 0.072(4) 0.060(3) -0.012(3) 0.002(3) 0.007(3) C11' 0.061(3) 0.038(3) 0.034(2) 0.004(2) 0.010(2) -0.018(3) N12' 0.0288(19) 0.0203(19) 0.025(2) 0.0037(16) -0.0022(19) 0.0029(14) C13' 0.025(2) 0.022(3) 0.030(2) -0.0020(19) 0.002(2) 0.000(2) C14' 0.039(3) 0.020(3) 0.029(3) 0.000(2) 0.001(2) -0.001(2) C15' 0.041(3) 0.031(3) 0.023(2) 0.0043(18) 0.001(2) -0.004(2) C16' 0.044(3) 0.036(3) 0.031(2) 0.0046(19) -0.002(2) 0.002(3) C17' 0.039(3) 0.037(3) 0.029(2) -0.0024(19) 0.000(2) 0.002(2) C18' 0.032(3) 0.028(2) 0.022(2) -0.0036(17) 0.0013(19) -0.0017(19) C19' 0.033(3) 0.042(3) 0.034(3) 0.007(2) 0.007(2) -0.004(2) C20' 0.050(3) 0.057(3) 0.038(3) 0.006(2) 0.009(3) -0.006(3) C21' 0.039(3) 0.059(4) 0.051(3) 0.009(3) -0.001(3) -0.010(3) C22' 0.043(3) 0.033(3) 0.033(2) -0.003(2) 0.009(2) 0.002(2) N10 0.073(4) 0.033(3) 0.055(3) -0.004(2) 0.000(3) 0.002(2) O11 0.119(4) 0.111(4) 0.068(3) -0.013(3) -0.004(3) 0.045(3) O12 0.068(3) 0.097(4) 0.081(3) -0.013(3) 0.017(3) -0.011(3) O13 0.045(3) 0.095(4) 0.131(4) -0.016(3) -0.015(3) 0.002(3) N20 0.043(3) 0.023(2) 0.061(3) 0.0030(18) -0.001(2) -0.0007(17) O21 0.067(3) 0.089(3) 0.050(2) 0.010(2) 0.003(2) -0.011(2) O22 0.044(2) 0.050(2) 0.058(2) 0.0008(18) 0.0106(19) 0.0016(17) O23 0.038(2) 0.046(2) 0.105(3) 0.004(2) -0.013(2) -0.0010(18) O1A 0.079(12) 0.068(10) 0.098(11) -0.014(7) 0.047(10) -0.014(8) O1B 0.151(16) 0.031(8) 0.046(7) 0.007(5) -0.003(8) 0.009(8) O1C 0.13(2) 0.075(11) 0.035(7) -0.025(6) 0.017(9) -0.037(11) O2A 0.066(19) 0.07(2) 0.09(3) -0.011(17) 0.004(14) 0.035(15) O2B 0.102(13) 0.022(10) 0.050(8) 0.006(5) 0.013(7) 0.038(8) O2C 0.51(4) 0.108(14) 0.053(7) 0.037(8) 0.001(14) -0.013(18) _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 2.195(4) . ? Ag1 N12' 2.199(4) . ? Ag2 N1' 2.165(4) 1_565 ? Ag2 N12 2.178(4) . ? N1 C14 1.336(6) . ? N1 C2 1.343(5) . ? C2 C7 1.404(6) . ? C2 C3 1.513(6) . ? C3 C4 1.565(7) . ? C3 C8 1.568(6) . ? C4 C5 1.545(6) . ? C5 C6 1.573(6) . ? C6 C11 1.516(6) . ? C6 C7 1.530(6) . ? C6 C8 1.567(6) . ? C7 N12 1.340(5) . ? C8 C10 1.523(7) . ? C8 C9 1.545(6) . ? N12 C13 1.358(5) . ? C13 C14 1.387(6) . ? C13 C18 1.519(6) . ? C14 C15 1.510(6) . ? C15 C19 1.546(6) . ? C15 C16 1.562(7) . ? C16 C17 1.561(7) . ? C17 C18 1.565(7) . ? C18 C22 1.520(6) . ? C18 C19 1.579(6) . ? C19 C21 1.524(7) . ? C19 C20 1.547(6) . ? N1' C2' 1.343(6) . ? N1' C14' 1.358(6) . ? N1' Ag2 2.165(4) 1_545 ? C2' C7' 1.392(6) . ? C2' C3' 1.496(6) . ? C3' C8' 1.550(7) . ? C3' C4' 1.562(7) . ? C4' C5' 1.548(6) . ? C5' C6' 1.558(6) . ? C6' C11' 1.517(6) . ? C6' C7' 1.528(6) . ? C6' C8' 1.582(6) . ? C7' N12' 1.370(5) . ? C8' C10' 1.521(7) . ? C8' C9' 1.556(6) . ? N12' C13' 1.330(5) . ? C13' C14' 1.405(6) . ? C13' C18' 1.539(6) . ? C14' C15' 1.495(6) . ? C15' C16' 1.555(6) . ? C15' C19' 1.572(7) . ? C16' C17' 1.544(6) . ? C17' C18' 1.568(6) . ? C18' C22' 1.507(6) . ? C18' C19' 1.573(6) . ? C19' C21' 1.521(7) . ? C19' C20' 1.541(6) . ? N10 O13 1.230(6) . ? N10 O12 1.239(6) . ? N10 O11 1.251(6) . ? N20 O23 1.249(5) . ? N20 O22 1.252(5) . ? N20 O21 1.252(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 N12' 164.53(12) . . ? N1' Ag2 N12 167.49(13) 1_565 . ? C14 N1 C2 114.6(4) . . ? C14 N1 Ag1 123.1(3) . . ? C2 N1 Ag1 122.1(3) . . ? N1 C2 C7 122.3(4) . . ? N1 C2 C3 130.3(4) . . ? C7 C2 C3 107.3(4) . . ? C2 C3 C4 104.9(4) . . ? C2 C3 C8 100.4(3) . . ? C4 C3 C8 101.7(3) . . ? C5 C4 C3 102.8(4) . . ? C4 C5 C6 104.4(4) . . ? C11 C6 C7 117.8(4) . . ? C11 C6 C8 116.9(4) . . ? C7 C6 C8 99.5(3) . . ? C11 C6 C5 114.7(4) . . ? C7 C6 C5 104.1(4) . . ? C8 C6 C5 101.4(3) . . ? N12 C7 C2 122.9(4) . . ? N12 C7 C6 130.7(4) . . ? C2 C7 C6 106.4(4) . . ? C10 C8 C9 108.2(4) . . ? C10 C8 C6 114.2(4) . . ? C9 C8 C6 114.5(4) . . ? C10 C8 C3 113.3(4) . . ? C9 C8 C3 112.6(4) . . ? C6 C8 C3 93.6(3) . . ? C7 N12 C13 114.4(4) . . ? C7 N12 Ag2 122.8(3) . . ? C13 N12 Ag2 122.5(3) . . ? N12 C13 C14 122.2(4) . . ? N12 C13 C18 130.3(4) . . ? C14 C13 C18 107.5(4) . . ? N1 C14 C13 123.5(4) . . ? N1 C14 C15 130.0(4) . . ? C13 C14 C15 106.5(4) . . ? C14 C15 C19 101.3(4) . . ? C14 C15 C16 104.3(4) . . ? C19 C15 C16 102.9(4) . . ? C17 C16 C15 102.0(4) . . ? C16 C17 C18 104.3(4) . . ? C13 C18 C22 117.8(4) . . ? C13 C18 C17 104.0(4) . . ? C22 C18 C17 113.9(4) . . ? C13 C18 C19 98.8(3) . . ? C22 C18 C19 118.3(4) . . ? C17 C18 C19 101.5(4) . . ? C21 C19 C15 113.8(4) . . ? C21 C19 C20 107.7(4) . . ? C15 C19 C20 114.3(4) . . ? C21 C19 C18 113.5(4) . . ? C15 C19 C18 93.3(3) . . ? C20 C19 C18 113.9(4) . . ? C2' N1' C14' 114.8(4) . . ? C2' N1' Ag2 122.5(3) . 1_545 ? C14' N1' Ag2 122.3(3) . 1_545 ? N1' C2' C7' 123.0(4) . . ? N1' C2' C3' 129.5(4) . . ? C7' C2' C3' 107.5(4) . . ? C2' C3' C8' 100.5(4) . . ? C2' C3' C4' 104.4(4) . . ? C8' C3' C4' 102.8(4) . . ? C5' C4' C3' 102.6(4) . . ? C4' C5' C6' 104.5(4) . . ? C11' C6' C7' 117.9(4) . . ? C11' C6' C5' 115.1(4) . . ? C7' C6' C5' 103.8(4) . . ? C11' C6' C8' 117.3(4) . . ? C7' C6' C8' 98.4(3) . . ? C5' C6' C8' 101.7(4) . . ? N12' C7' C2' 122.8(4) . . ? N12' C7' C6' 130.5(4) . . ? C2' C7' C6' 106.7(4) . . ? C10' C8' C3' 113.0(4) . . ? C10' C8' C9' 108.2(4) . . ? C3' C8' C9' 113.8(4) . . ? C10' C8' C6' 113.9(4) . . ? C3' C8' C6' 93.5(3) . . ? C9' C8' C6' 114.2(4) . . ? C13' N12' C7' 113.6(4) . . ? C13' N12' Ag1 122.0(3) . . ? C7' N12' Ag1 123.9(3) . . ? N12' C13' C14' 124.2(4) . . ? N12' C13' C18' 130.3(4) . . ? C14' C13' C18' 105.4(4) . . ? N1' C14' C13' 121.6(4) . . ? N1' C14' C15' 129.6(4) . . ? C13' C14' C15' 108.8(4) . . ? C14' C15' C16' 105.2(4) . . ? C14' C15' C19' 99.1(4) . . ? C16' C15' C19' 102.2(4) . . ? C17' C16' C15' 103.3(4) . . ? C16' C17' C18' 104.5(4) . . ? C22' C18' C13' 117.0(4) . . ? C22' C18' C17' 115.2(4) . . ? C13' C18' C17' 104.5(4) . . ? C22' C18' C19' 117.6(4) . . ? C13' C18' C19' 98.9(3) . . ? C17' C18' C19' 101.2(3) . . ? C21' C19' C20' 109.1(4) . . ? C21' C19' C15' 112.5(4) . . ? C20' C19' C15' 113.5(4) . . ? C21' C19' C18' 114.6(4) . . ? C20' C19' C18' 112.8(4) . . ? C15' C19' C18' 93.8(3) . . ? O13 N10 O12 121.4(5) . . ? O13 N10 O11 122.3(6) . . ? O12 N10 O11 116.2(6) . . ? O23 N20 O22 120.3(5) . . ? O23 N20 O21 121.3(5) . . ? O22 N20 O21 118.4(4) . . ? 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 N12' Ag1 N1 C14 -51.5(7) . . . . ? N12' Ag1 N1 C2 134.7(5) . . . . ? C14 N1 C2 C7 -2.8(7) . . . . ? Ag1 N1 C2 C7 171.5(4) . . . . ? C14 N1 C2 C3 179.6(5) . . . . ? Ag1 N1 C2 C3 -6.1(7) . . . . ? N1 C2 C3 C4 105.2(6) . . . . ? C7 C2 C3 C4 -72.6(5) . . . . ? N1 C2 C3 C8 -149.6(5) . . . . ? C7 C2 C3 C8 32.5(5) . . . . ? C2 C3 C4 C5 66.8(4) . . . . ? C8 C3 C4 C5 -37.4(4) . . . . ? C3 C4 C5 C6 2.4(5) . . . . ? C4 C5 C6 C11 160.3(4) . . . . ? C4 C5 C6 C7 -69.6(4) . . . . ? C4 C5 C6 C8 33.3(4) . . . . ? N1 C2 C7 N12 1.1(8) . . . . ? C3 C2 C7 N12 179.2(4) . . . . ? N1 C2 C7 C6 -175.9(4) . . . . ? C3 C2 C7 C6 2.1(5) . . . . ? C11 C6 C7 N12 20.0(7) . . . . ? C8 C6 C7 N12 147.3(5) . . . . ? C5 C6 C7 N12 -108.3(5) . . . . ? C11 C6 C7 C2 -163.3(4) . . . . ? C8 C6 C7 C2 -36.0(5) . . . . ? C5 C6 C7 C2 68.4(5) . . . . ? C11 C6 C8 C10 62.7(5) . . . . ? C7 C6 C8 C10 -65.2(4) . . . . ? C5 C6 C8 C10 -171.8(4) . . . . ? C11 C6 C8 C9 -62.8(5) . . . . ? C7 C6 C8 C9 169.3(4) . . . . ? C5 C6 C8 C9 62.8(5) . . . . ? C11 C6 C8 C3 -179.7(4) . . . . ? C7 C6 C8 C3 52.4(4) . . . . ? C5 C6 C8 C3 -54.2(4) . . . . ? C2 C3 C8 C10 66.8(5) . . . . ? C4 C3 C8 C10 174.6(4) . . . . ? C2 C3 C8 C9 -169.9(4) . . . . ? C4 C3 C8 C9 -62.2(5) . . . . ? C2 C3 C8 C6 -51.5(4) . . . . ? C4 C3 C8 C6 56.3(4) . . . . ? C2 C7 N12 C13 1.9(7) . . . . ? C6 C7 N12 C13 178.2(4) . . . . ? C2 C7 N12 Ag2 -170.8(4) . . . . ? C6 C7 N12 Ag2 5.4(7) . . . . ? N1' Ag2 N12 C7 -102.4(7) 1_565 . . . ? N1' Ag2 N12 C13 85.4(7) 1_565 . . . ? C7 N12 C13 C14 -3.1(7) . . . . ? Ag2 N12 C13 C14 169.6(4) . . . . ? C7 N12 C13 C18 173.6(4) . . . . ? Ag2 N12 C13 C18 -13.6(7) . . . . ? C2 N1 C14 C13 1.6(7) . . . . ? Ag1 N1 C14 C13 -172.6(4) . . . . ? C2 N1 C14 C15 -177.0(5) . . . . ? Ag1 N1 C14 C15 8.8(7) . . . . ? N12 C13 C14 N1 1.5(8) . . . . ? C18 C13 C14 N1 -175.9(4) . . . . ? N12 C13 C14 C15 -179.7(4) . . . . ? C18 C13 C14 C15 2.9(5) . . . . ? N1 C14 C15 C19 -148.8(5) . . . . ? C13 C14 C15 C19 32.4(5) . . . . ? N1 C14 C15 C16 104.5(6) . . . . ? C13 C14 C15 C16 -74.2(5) . . . . ? C14 C15 C16 C17 68.2(5) . . . . ? C19 C15 C16 C17 -37.2(5) . . . . ? C15 C16 C17 C18 1.5(5) . . . . ? N12 C13 C18 C22 18.2(7) . . . . ? C14 C13 C18 C22 -164.7(5) . . . . ? N12 C13 C18 C17 -109.0(5) . . . . ? C14 C13 C18 C17 68.2(5) . . . . ? N12 C13 C18 C19 146.8(5) . . . . ? C14 C13 C18 C19 -36.1(5) . . . . ? C16 C17 C18 C13 -68.6(5) . . . . ? C16 C17 C18 C22 161.9(4) . . . . ? C16 C17 C18 C19 33.6(5) . . . . ? C14 C15 C19 C21 66.3(5) . . . . ? C16 C15 C19 C21 174.0(4) . . . . ? C14 C15 C19 C20 -169.4(4) . . . . ? C16 C15 C19 C20 -61.7(5) . . . . ? C14 C15 C19 C18 -51.3(4) . . . . ? C16 C15 C19 C18 56.4(4) . . . . ? C13 C18 C19 C21 -65.8(5) . . . . ? C22 C18 C19 C21 62.5(5) . . . . ? C17 C18 C19 C21 -172.1(4) . . . . ? C13 C18 C19 C15 52.0(4) . . . . ? C22 C18 C19 C15 -179.7(4) . . . . ? C17 C18 C19 C15 -54.4(4) . . . . ? C13 C18 C19 C20 170.4(4) . . . . ? C22 C18 C19 C20 -61.2(6) . . . . ? C17 C18 C19 C20 64.1(5) . . . . ? C14' N1' C2' C7' 1.1(8) . . . . ? Ag2 N1' C2' C7' -172.0(4) 1_545 . . . ? C14' N1' C2' C3' -177.4(5) . . . . ? Ag2 N1' C2' C3' 9.5(8) 1_545 . . . ? N1' C2' C3' C8' -147.6(5) . . . . ? C7' C2' C3' C8' 33.7(5) . . . . ? N1' C2' C3' C4' 106.2(6) . . . . ? C7' C2' C3' C4' -72.5(5) . . . . ? C2' C3' C4' C5' 68.0(5) . . . . ? C8' C3' C4' C5' -36.5(5) . . . . ? C3' C4' C5' C6' 1.2(5) . . . . ? C4' C5' C6' C11' 161.4(4) . . . . ? C4' C5' C6' C7' -68.2(5) . . . . ? C4' C5' C6' C8' 33.5(5) . . . . ? N1' C2' C7' N12' 0.4(8) . . . . ? C3' C2' C7' N12' 179.2(4) . . . . ? N1' C2' C7' C6' -177.1(5) . . . . ? C3' C2' C7' C6' 1.7(6) . . . . ? C11' C6' C7' N12' 20.3(7) . . . . ? C5' C6' C7' N12' -108.3(5) . . . . ? C8' C6' C7' N12' 147.4(5) . . . . ? C11' C6' C7' C2' -162.5(5) . . . . ? C5' C6' C7' C2' 68.9(5) . . . . ? C8' C6' C7' C2' -35.4(5) . . . . ? C2' C3' C8' C10' 65.5(5) . . . . ? C4' C3' C8' C10' 173.0(4) . . . . ? C2' C3' C8' C9' -170.6(4) . . . . ? C4' C3' C8' C9' -63.1(5) . . . . ? C2' C3' C8' C6' -52.3(4) . . . . ? C4' C3' C8' C6' 55.2(4) . . . . ? C11' C6' C8' C10' 62.8(5) . . . . ? C7' C6' C8' C10' -64.7(5) . . . . ? C5' C6' C8' C10' -170.8(4) . . . . ? C11' C6' C8' C3' 179.8(4) . . . . ? C7' C6' C8' C3' 52.3(4) . . . . ? C5' C6' C8' C3' -53.8(4) . . . . ? C11' C6' C8' C9' -62.1(6) . . . . ? C7' C6' C8' C9' 170.4(4) . . . . ? C5' C6' C8' C9' 64.3(5) . . . . ? C2' C7' N12' C13' -2.3(7) . . . . ? C6' C7' N12' C13' 174.6(4) . . . . ? C2' C7' N12' Ag1 170.1(4) . . . . ? C6' C7' N12' Ag1 -13.1(7) . . . . ? N1 Ag1 N12' C13' -86.7(6) . . . . ? N1 Ag1 N12' C7' 101.6(6) . . . . ? C7' N12' C13' C14' 2.8(7) . . . . ? Ag1 N12' C13' C14' -169.7(4) . . . . ? C7' N12' C13' C18' -180.0(4) . . . . ? Ag1 N12' C13' C18' 7.5(7) . . . . ? C2' N1' C14' C13' -0.6(8) . . . . ? Ag2 N1' C14' C13' 172.5(3) 1_545 . . . ? C2' N1' C14' C15' 179.9(5) . . . . ? Ag2 N1' C14' C15' -7.0(7) 1_545 . . . ? N12' C13' C14' N1' -1.5(8) . . . . ? C18' C13' C14' N1' -179.3(4) . . . . ? N12' C13' C14' C15' 178.1(4) . . . . ? C18' C13' C14' C15' 0.3(5) . . . . ? N1' C14' C15' C16' 108.7(6) . . . . ? C13' C14' C15' C16' -70.8(5) . . . . ? N1' C14' C15' C19' -145.9(5) . . . . ? C13' C14' C15' C19' 34.5(5) . . . . ? C14' C15' C16' C17' 67.5(5) . . . . ? C19' C15' C16' C17' -35.6(4) . . . . ? C15' C16' C17' C18' 0.6(5) . . . . ? N12' C13' C18' C22' 20.1(7) . . . . ? C14' C13' C18' C22' -162.3(4) . . . . ? N12' C13' C18' C17' -108.5(5) . . . . ? C14' C13' C18' C17' 69.1(4) . . . . ? N12' C13' C18' C19' 147.4(5) . . . . ? C14' C13' C18' C19' -34.9(5) . . . . ? C16' C17' C18' C22' 162.3(4) . . . . ? C16' C17' C18' C13' -68.0(4) . . . . ? C16' C17' C18' C19' 34.4(4) . . . . ? C14' C15' C19' C21' 65.9(5) . . . . ? C16' C15' C19' C21' 173.7(4) . . . . ? C14' C15' C19' C20' -169.6(4) . . . . ? C16' C15' C19' C20' -61.8(5) . . . . ? C14' C15' C19' C18' -52.8(4) . . . . ? C16' C15' C19' C18' 55.1(4) . . . . ? C22' C18' C19' C21' 62.9(6) . . . . ? C13' C18' C19' C21' -64.0(5) . . . . ? C17' C18' C19' C21' -170.8(4) . . . . ? C22' C18' C19' C20' -62.8(6) . . . . ? C13' C18' C19' C20' 170.3(4) . . . . ? C17' C18' C19' C20' 63.5(5) . . . . ? C22' C18' C19' C15' 179.7(4) . . . . ? C13' C18' C19' C15' 52.9(4) . . . . ? C17' C18' C19' C15' -53.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 26.45 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.152 _refine_diff_density_min -1.110 _refine_diff_density_rms 0.088 # Attachment '3CF1N.CIF' data_3cf1n _database_code_depnum_ccdc_archive 'CCDC 611662' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Cmpd6 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H30 Ag2 N6 O8' _chemical_formula_weight 770.30 _chemical_absolute_configuration ad 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 21 21 2' _symmetry_space_group_name_Hall 'P 2 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' _cell_length_a 7.368(3) _cell_length_b 28.931(10) _cell_length_c 7.214(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1537.8(9) _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 plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.664 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 772 _exptl_absorpt_coefficient_mu 1.329 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8400 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'blessing Acta Cryst. 1995(A51) 33-38' _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 CCD _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18602 _diffrn_reflns_av_R_equivalents 0.0797 _diffrn_reflns_av_sigmaI/netI 0.0437 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.82 _diffrn_reflns_theta_max 26.39 _reflns_number_total 3069 _reflns_number_gt 2571 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0928P)^2^+3.5648P] 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 0.13(9) _refine_ls_number_reflns 3069 _refine_ls_number_parameters 207 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0683 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.1560 _refine_ls_wR_factor_gt 0.1485 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.113 _refine_ls_shift/su_mean 0.017 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 0.50777(15) -0.08400(3) 2.2098(8) 0.0264(6) Uani 0.881(16) 1 d P . 1 Ag1A Ag 0.5063(11) -0.0831(3) 2.299(5) 0.026(4) Uani 0.119(16) 1 d P . 2 N1 N 0.8103(6) -0.0849(2) 2.2744(9) 0.0133(11) Uani 1 1 d . . . C2 C 0.9077(8) -0.0435(2) 2.2610(13) 0.0168(19) Uani 1 1 d . . . C3 C 0.8083(8) -0.0008(3) 2.2615(8) 0.0187(12) Uani 1 1 d . . . H3A H 0.6795 -0.0013 2.2589 0.022 Uiso 1 1 calc R . . C4 C 1.1014(8) -0.0408(2) 2.2657(15) 0.0182(19) Uani 1 1 d . . . N5 N 1.2057(6) -0.0821(2) 2.2606(10) 0.0214(15) Uani 1 1 d . . . C6 C 1.1112(8) -0.1194(2) 2.2757(15) 0.0161(16) Uani 1 1 d . . . C7 C 0.9121(8) -0.1229(2) 2.2809(16) 0.0176(16) Uani 1 1 d . . . C8 C 1.1738(8) -0.1696(2) 2.2856(16) 0.0197(17) Uani 1 1 d . . . H8A H 1.2979 -0.1758 2.2354 0.024 Uiso 1 1 calc R . . C9 C 1.1436(9) -0.1830(3) 2.4936(12) 0.0259(18) Uani 1 1 d . . . H9A H 1.1982 -0.1599 2.5780 0.031 Uiso 1 1 calc R . . H9B H 1.1946 -0.2138 2.5216 0.031 Uiso 1 1 calc R . . C10 C 0.9290(9) -0.1830(2) 2.5079(10) 0.0174(14) Uani 1 1 d . . . H10A H 0.8841 -0.2134 2.5502 0.021 Uiso 1 1 calc R . . H10B H 0.8871 -0.1590 2.5960 0.021 Uiso 1 1 calc R . . C11 C 0.8617(8) -0.1726(2) 2.3129(14) 0.0161(17) Uani 1 1 d . . . C12 C 1.0163(9) -0.19551(19) 2.1881(8) 0.0171(12) Uani 1 1 d . . . C13 C 1.0252(8) -0.2487(2) 2.2057(10) 0.0280(14) Uani 1 1 d . . . H13A H 1.1215 -0.2606 2.1251 0.042 Uiso 1 1 calc R . . H13B H 0.9085 -0.2620 2.1685 0.042 Uiso 1 1 calc R . . H13C H 1.0512 -0.2571 2.3345 0.042 Uiso 1 1 calc R . . C14 C 1.0067(12) -0.1834(2) 1.9830(8) 0.0270(14) Uani 1 1 d . . . H14A H 1.1049 -0.1991 1.9166 0.040 Uiso 1 1 calc R . . H14B H 1.0196 -0.1499 1.9677 0.040 Uiso 1 1 calc R . . H14C H 0.8895 -0.1933 1.9326 0.040 Uiso 1 1 calc R . . C15 C 0.6647(7) -0.1857(2) 2.2688(11) 0.0219(15) Uani 1 1 d . . . H15A H 0.5828 -0.1694 2.3533 0.033 Uiso 1 1 calc R . . H15B H 0.6490 -0.2192 2.2842 0.033 Uiso 1 1 calc R . . H15C H 0.6365 -0.1771 2.1406 0.033 Uiso 1 1 calc R . . N10 N 0.5204(15) -0.1166(3) 2.8015(11) 0.055(2) Uani 1 1 d . A 1 O11 O 0.5207(16) -0.1217(3) 2.6321(11) 0.083(3) Uani 1 1 d . A 1 O12 O 0.6651(17) -0.1070(5) 2.8714(17) 0.129(5) Uani 1 1 d . A 1 O13 O 0.4045(16) -0.1274(4) 2.9045(15) 0.115(4) Uani 1 1 d . A 1 O51 O 0.5000 0.0000 1.9781(18) 0.067(6) Uani 0.65(3) 2 d SP . . O50 O 1.023(2) -0.0664(5) 2.716(2) 0.156(10) Uani 0.84(4) 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0097(3) 0.0195(3) 0.0499(18) -0.0040(4) 0.0010(6) -0.0005(4) Ag1A 0.014(2) 0.020(2) 0.044(12) 0.007(3) 0.009(4) 0.003(3) N1 0.016(2) 0.014(3) 0.011(3) -0.003(3) -0.0016(19) -0.001(2) C2 0.014(3) 0.023(4) 0.014(5) -0.006(4) -0.001(3) 0.000(2) C3 0.012(2) 0.018(3) 0.026(3) -0.001(5) -0.001(2) -0.002(3) C4 0.014(3) 0.014(3) 0.027(6) 0.005(4) 0.005(3) 0.001(2) N5 0.012(2) 0.021(3) 0.031(4) 0.006(4) -0.001(2) 0.000(2) C6 0.012(3) 0.013(3) 0.023(5) 0.001(4) 0.000(3) -0.001(2) C7 0.015(3) 0.017(4) 0.021(4) 0.001(4) 0.002(3) 0.000(2) C8 0.016(3) 0.013(3) 0.030(5) 0.002(3) 0.008(4) 0.000(2) C9 0.016(3) 0.023(4) 0.039(5) 0.004(3) -0.008(3) 0.000(3) C10 0.021(3) 0.015(3) 0.016(4) 0.004(3) 0.001(2) -0.005(3) C11 0.013(3) 0.018(3) 0.018(4) 0.003(3) -0.003(3) -0.001(2) C12 0.016(3) 0.016(3) 0.019(3) 0.002(2) 0.007(4) 0.000(3) C13 0.023(3) 0.017(3) 0.044(4) -0.006(3) 0.002(4) 0.006(3) C14 0.029(3) 0.031(3) 0.021(3) -0.006(2) 0.007(4) -0.011(4) C15 0.016(3) 0.016(3) 0.034(4) 0.003(3) 0.002(3) -0.004(2) N10 0.071(6) 0.059(5) 0.034(4) -0.001(3) 0.021(6) -0.004(5) O11 0.100(7) 0.106(6) 0.044(4) -0.008(4) 0.013(6) -0.026(7) O12 0.121(9) 0.196(14) 0.070(8) 0.011(8) -0.042(7) -0.025(9) O13 0.150(10) 0.128(9) 0.068(7) -0.009(7) 0.047(7) -0.074(7) O51 0.051(9) 0.103(13) 0.048(9) 0.000 0.000 -0.008(10) O50 0.20(2) 0.109(11) 0.161(16) 0.056(9) 0.091(17) 0.051(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N5 2.257(5) 1_455 ? Ag1 N1 2.277(5) . ? Ag1A N5 2.232(12) 1_455 ? Ag1A N1 2.248(9) . ? N1 C7 1.331(8) . ? N1 C2 1.401(9) . ? C2 C4 1.429(8) . ? C2 C3 1.435(10) . ? C3 C4 1.375(10) 2_755 ? C4 C3 1.375(10) 2_755 ? C4 N5 1.423(8) . ? N5 C6 1.286(9) . ? N5 Ag1A 2.232(12) 1_655 ? N5 Ag1 2.257(5) 1_655 ? C6 C7 1.472(7) . ? C6 C8 1.526(9) . ? C7 C11 1.502(9) . ? C8 C12 1.551(10) . ? C8 C9 1.565(14) . ? C9 C10 1.585(10) . ? C10 C11 1.521(12) . ? C11 C15 1.534(8) . ? C11 C12 1.597(10) . ? C12 C14 1.522(8) . ? C12 C13 1.545(8) . ? N10 O13 1.174(12) . ? N10 O12 1.211(13) . ? N10 O11 1.231(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 N5 Ag1 N1 158.8(3) 1_455 . ? N5 Ag1A N1 168(2) 1_455 . ? C7 N1 C2 114.8(5) . . ? C7 N1 Ag1A 125.3(5) . . ? C2 N1 Ag1A 119.7(5) . . ? C7 N1 Ag1 124.6(4) . . ? C2 N1 Ag1 118.6(4) . . ? Ag1A N1 Ag1 16.3(9) . . ? N1 C2 C4 123.8(6) . . ? N1 C2 C3 118.3(5) . . ? C4 C2 C3 117.6(6) . . ? C4 C3 C2 120.4(5) 2_755 . ? C3 C4 C2 122.0(6) 2_755 . ? C3 C4 N5 118.3(6) 2_755 . ? C2 C4 N5 119.5(6) . . ? C6 N5 C4 114.2(5) . . ? C6 N5 Ag1A 121.1(5) . 1_655 ? C4 N5 Ag1A 122.9(6) . 1_655 ? C6 N5 Ag1 121.8(5) . 1_655 ? C4 N5 Ag1 123.9(4) . 1_655 ? Ag1A N5 Ag1 16.4(9) 1_655 1_655 ? N5 C6 C7 126.8(6) . . ? N5 C6 C8 129.6(6) . . ? C7 C6 C8 103.5(6) . . ? N1 C7 C6 120.2(6) . . ? N1 C7 C11 131.0(6) . . ? C6 C7 C11 108.5(6) . . ? C6 C8 C12 102.3(6) . . ? C6 C8 C9 103.8(8) . . ? C12 C8 C9 102.1(5) . . ? C8 C9 C10 101.8(6) . . ? C11 C10 C9 105.3(6) . . ? C7 C11 C10 104.5(7) . . ? C7 C11 C15 116.1(6) . . ? C10 C11 C15 116.8(7) . . ? C7 C11 C12 97.8(6) . . ? C10 C11 C12 101.9(5) . . ? C15 C11 C12 117.0(7) . . ? C14 C12 C8 111.3(6) . . ? C14 C12 C13 108.2(5) . . ? C8 C12 C13 114.4(5) . . ? C14 C12 C11 114.8(6) . . ? C8 C12 C11 94.4(5) . . ? C13 C12 C11 113.5(5) . . ? O13 N10 O12 115.9(11) . . ? O13 N10 O11 126.7(13) . . ? O12 N10 O11 116.1(13) . . ? 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 N5 Ag1A N1 C7 -92(2) 1_455 . . . ? N5 Ag1A N1 C2 91(3) 1_455 . . . ? N5 Ag1A N1 Ag1 1.0(14) 1_455 . . . ? N5 Ag1 N1 C7 97.7(8) 1_455 . . . ? N5 Ag1 N1 C2 -99.2(7) 1_455 . . . ? N5 Ag1 N1 Ag1A -0.5(8) 1_455 . . . ? C7 N1 C2 C4 -3.8(13) . . . . ? Ag1A N1 C2 C4 172.8(14) . . . . ? Ag1 N1 C2 C4 -168.5(9) . . . . ? C7 N1 C2 C3 -177.3(9) . . . . ? Ag1A N1 C2 C3 -0.7(16) . . . . ? Ag1 N1 C2 C3 18.0(10) . . . . ? N1 C2 C3 C4 174.1(9) . . . 2_755 ? C4 C2 C3 C4 0.2(10) . . . 2_755 ? N1 C2 C4 C3 -176.7(6) . . . 2_755 ? C3 C2 C4 C3 -3.2(17) . . . 2_755 ? N1 C2 C4 N5 8.1(18) . . . . ? C3 C2 C4 N5 -178.4(6) . . . . ? C3 C4 N5 C6 176.2(10) 2_755 . . . ? C2 C4 N5 C6 -8.4(13) . . . . ? C3 C4 N5 Ag1A 11.6(16) 2_755 . . 1_655 ? C2 C4 N5 Ag1A -173.0(15) . . . 1_655 ? C3 C4 N5 Ag1 -8.0(12) 2_755 . . 1_655 ? C2 C4 N5 Ag1 167.4(9) . . . 1_655 ? C4 N5 C6 C7 5.6(15) . . . . ? Ag1A N5 C6 C7 170.5(15) 1_655 . . . ? Ag1 N5 C6 C7 -170.2(11) 1_655 . . . ? C4 N5 C6 C8 -176.7(12) . . . . ? Ag1A N5 C6 C8 -11.8(19) 1_655 . . . ? Ag1 N5 C6 C8 7.5(15) 1_655 . . . ? C2 N1 C7 C6 0.5(14) . . . . ? Ag1A N1 C7 C6 -175.9(16) . . . . ? Ag1 N1 C7 C6 164.2(9) . . . . ? C2 N1 C7 C11 173.4(11) . . . . ? Ag1A N1 C7 C11 -3.0(19) . . . . ? Ag1 N1 C7 C11 -22.9(15) . . . . ? N5 C6 C7 N1 -2(2) . . . . ? C8 C6 C7 N1 -179.9(8) . . . . ? N5 C6 C7 C11 -176.1(8) . . . . ? C8 C6 C7 C11 5.7(15) . . . . ? N5 C6 C8 C12 -147.5(10) . . . . ? C7 C6 C8 C12 30.5(12) . . . . ? N5 C6 C8 C9 106.6(11) . . . . ? C7 C6 C8 C9 -75.3(10) . . . . ? C6 C8 C9 C10 68.6(7) . . . . ? C12 C8 C9 C10 -37.5(7) . . . . ? C8 C9 C10 C11 2.8(8) . . . . ? N1 C7 C11 C10 -107.1(11) . . . . ? C6 C7 C11 C10 66.5(11) . . . . ? N1 C7 C11 C15 23.1(16) . . . . ? C6 C7 C11 C15 -163.3(9) . . . . ? N1 C7 C11 C12 148.4(11) . . . . ? C6 C7 C11 C12 -38.1(12) . . . . ? C9 C10 C11 C7 -69.8(7) . . . . ? C9 C10 C11 C15 160.5(6) . . . . ? C9 C10 C11 C12 31.6(7) . . . . ? C6 C8 C12 C14 66.9(8) . . . . ? C9 C8 C12 C14 174.1(6) . . . . ? C6 C8 C12 C13 -170.1(6) . . . . ? C9 C8 C12 C13 -62.9(7) . . . . ? C6 C8 C12 C11 -51.9(7) . . . . ? C9 C8 C12 C11 55.3(6) . . . . ? C7 C11 C12 C14 -62.5(8) . . . . ? C10 C11 C12 C14 -169.2(6) . . . . ? C15 C11 C12 C14 62.1(8) . . . . ? C7 C11 C12 C8 53.5(6) . . . . ? C10 C11 C12 C8 -53.3(6) . . . . ? C15 C11 C12 C8 178.0(7) . . . . ? C7 C11 C12 C13 172.4(6) . . . . ? C10 C11 C12 C13 65.7(6) . . . . ? C15 C11 C12 C13 -63.0(8) . . . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 2.251 _refine_diff_density_min -0.703 _refine_diff_density_rms 0.171