# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Seeber, Georg' 'Pickering, Alexandra L.' 'Long, De-liang' 'Cronin, Leroy' _publ_contact_author_name 'Dr Leroy Cronin' _publ_contact_author_address ; Department of Chemistry University of Glasgow Glasgow G12 8QQ UK ; _publ_contact_author_email L.Cronin@chem.gla.ac.uk _publ_section_title ; Controlling Dimensionality of Silver(I) Coordination Networks with Rigid Aliphatic Amino Ligands: From a 2D to a 3D Network of Unprecedented Topology Comprising Helical Channels ; data_cis-dapi-AgNO3 _database_code_CSD 210477 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C5 H13 Ag N3 +), (N O3 -)' _chemical_formula_sum 'C5 H13 Ag N4 O3' _chemical_formula_weight 285.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 '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' 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 12.4470(9) _cell_length_b 11.4650(7) _cell_length_c 12.4929(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1782.8(2) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 7209 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.485 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 2.124 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1136 _exptl_absorpt_coefficient_mu 2.244 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7745 _exptl_absorpt_correction_T_max 0.9357 _exptl_absorpt_process_details ; R.H. Blessing, Acta Cryst. (1995), A51, 33-38 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 7697 _diffrn_reflns_av_R_equivalents 0.0478 _diffrn_reflns_av_sigmaI/netI 0.0374 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1562 _reflns_number_gt 1009 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 19' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0000P)^2^+11.8613P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef none _refine_ls_number_reflns 1562 _refine_ls_number_parameters 130 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_ref 0.0775 _refine_ls_wR_factor_gt 0.0695 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.104 _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 Ag Ag 0.12918(4) 0.41298(4) -0.24751(5) 0.03082(16) Uani 1 1 d . . . N1 N 0.1944(4) 0.5536(4) -0.3600(4) 0.0276(13) Uani 1 1 d . . . H1 H 0.1454 0.5629 -0.4156 0.033 Uiso 1 1 calc R . . C1 C 0.2989(5) 0.5210(6) -0.4075(5) 0.0299(16) Uani 1 1 d . . . H1A H 0.3242 0.5841 -0.4554 0.036 Uiso 1 1 calc R . . H1B H 0.2906 0.4492 -0.4507 0.036 Uiso 1 1 calc R . . C2 C 0.3807(5) 0.5006(5) -0.3195(5) 0.0238(14) Uani 1 1 d . . . H2 H 0.3557 0.4334 -0.2749 0.029 Uiso 1 1 calc R . . C3 C 0.3895(5) 0.6082(5) -0.2474(6) 0.0276(13) Uani 1 1 d . . . H3A H 0.4339 0.5888 -0.1842 0.033 Uiso 1 1 calc R . . H3B H 0.4261 0.6715 -0.2871 0.033 Uiso 1 1 calc R . . C4 C 0.2802(5) 0.6511(5) -0.2101(5) 0.0220(15) Uani 1 1 d . . . H4 H 0.2491 0.5928 -0.1593 0.026 Uiso 1 1 calc R . . C5 C 0.2039(5) 0.6663(5) -0.3040(5) 0.0272(15) Uani 1 1 d . . . H5A H 0.1325 0.6918 -0.2780 0.033 Uiso 1 1 calc R . . H5B H 0.2319 0.7265 -0.3535 0.033 Uiso 1 1 calc R . . N2 N 0.4882(5) 0.4721(5) -0.3625(5) 0.0298(13) Uani 1 1 d D . . H2C H 0.480(5) 0.422(4) -0.413(4) 0.036 Uiso 1 1 d D . . H2D H 0.510(5) 0.533(4) -0.394(5) 0.036 Uiso 1 1 d D . . N3 N 0.2934(5) 0.7644(5) -0.1535(5) 0.0262(13) Uani 1 1 d D . . H3C H 0.330(4) 0.748(6) -0.097(3) 0.031 Uiso 1 1 d D . . H3D H 0.230(3) 0.788(5) -0.136(5) 0.031 Uiso 1 1 d D . . N N 0.0175(5) 0.8069(5) -0.0507(4) 0.0286(13) Uani 1 1 d . . . O1 O -0.0822(4) 0.8157(4) -0.0429(4) 0.0422(13) Uani 1 1 d . . . O2 O 0.0646(4) 0.7160(4) -0.0220(5) 0.0555(17) Uani 1 1 d . . . O3 O 0.0717(5) 0.8860(5) -0.0878(5) 0.074(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag 0.0297(3) 0.0164(2) 0.0464(3) -0.0025(3) -0.0022(3) -0.0015(3) N1 0.026(3) 0.025(3) 0.032(3) -0.004(3) -0.006(3) 0.001(3) C1 0.032(4) 0.025(4) 0.032(4) -0.003(3) -0.002(3) 0.004(3) C2 0.022(3) 0.016(3) 0.032(3) 0.000(3) 0.002(3) -0.001(3) C3 0.030(3) 0.023(3) 0.030(3) 0.001(4) -0.003(4) 0.005(3) C4 0.023(4) 0.012(3) 0.031(3) 0.003(3) 0.004(3) 0.001(3) C5 0.029(4) 0.014(3) 0.039(4) -0.004(3) 0.003(3) 0.003(3) N2 0.031(3) 0.023(3) 0.035(3) -0.005(3) 0.005(3) -0.001(3) N3 0.027(3) 0.015(3) 0.036(3) -0.002(3) 0.004(3) 0.000(3) N 0.034(4) 0.028(3) 0.024(3) 0.000(3) -0.003(3) -0.006(3) O1 0.032(3) 0.042(3) 0.052(3) 0.003(3) 0.000(3) 0.002(3) O2 0.041(3) 0.045(4) 0.081(4) 0.034(3) -0.009(3) -0.002(3) O3 0.061(4) 0.052(4) 0.109(5) 0.046(4) 0.034(4) 0.010(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 Ag N3 2.282(6) 7_655 ? Ag N1 2.288(5) . ? Ag N2 2.330(6) 6 ? N1 C5 1.475(8) . ? N1 C1 1.477(8) . ? C1 C2 1.516(9) . ? C2 N2 1.479(8) . ? C2 C3 1.532(8) . ? C3 C4 1.519(8) . ? C4 N3 1.488(8) . ? C4 C5 1.519(8) . ? N2 Ag 2.330(6) 6_655 ? N3 Ag 2.282(6) 7_665 ? N O3 1.223(7) . ? N O1 1.248(7) . ? N O2 1.248(7) . ? 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 N3 Ag N1 133.8(2) 7_655 . ? N3 Ag N2 103.4(2) 7_655 6 ? N1 Ag N2 115.15(19) . 6 ? C5 N1 C1 110.0(5) . . ? C5 N1 Ag 110.7(4) . . ? C1 N1 Ag 112.4(4) . . ? N1 C1 C2 109.8(5) . . ? N2 C2 C1 112.2(5) . . ? N2 C2 C3 109.1(5) . . ? C1 C2 C3 110.5(5) . . ? C4 C3 C2 112.2(5) . . ? N3 C4 C5 109.6(5) . . ? N3 C4 C3 109.2(5) . . ? C5 C4 C3 111.1(5) . . ? N1 C5 C4 108.4(5) . . ? C2 N2 Ag 122.1(4) . 6_655 ? C4 N3 Ag 117.0(4) . 7_665 ? O3 N O1 121.2(6) . . ? O3 N O2 118.0(6) . . ? O1 N O2 120.8(6) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.59 _refine_diff_density_min -0.49 _refine_diff_density_rms 0.10 data_trans-tach-AgNO3 _database_code_CSD 210478 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C6 H15 Ag N3 +), (N O3 -)' _chemical_formula_sum 'C6 H15 Ag N4 O3' _chemical_formula_weight 299.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.717(3) _cell_length_b 8.9401(18) _cell_length_c 16.635(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.60(3) _cell_angle_gamma 90.00 _cell_volume 2035.9(7) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3773 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 70.8 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.952 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 15.857 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART AXS' _diffrn_measurement_method Omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8413 _diffrn_reflns_av_R_equivalents 0.0466 _diffrn_reflns_av_sigmaI/netI 0.0719 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.23 _diffrn_reflns_theta_max 70.76 _reflns_number_total 3773 _reflns_number_gt 3170 _reflns_threshold_expression >2sigma(I) _computing_data_collection Texray _computing_cell_refinement Texray _computing_data_reduction Texray _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WinGX (Farrugia, 1999)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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^)+(0.0882P)^2^+5.7217P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3773 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0662 _refine_ls_R_factor_gt 0.0579 _refine_ls_wR_factor_ref 0.1606 _refine_ls_wR_factor_gt 0.1542 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.001 _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 0.63912(4) 0.32627(6) 0.56640(3) 0.0441(2) Uani 1 1 d . . . Ag2 Ag 0.90361(4) -0.11652(6) 0.80017(3) 0.0453(2) Uani 1 1 d . . . O1 O 0.9041(7) 0.3035(11) 0.4440(5) 0.096(3) Uani 1 1 d . . . O2 O 1.0367(7) 0.2372(11) 0.4057(8) 0.125(4) Uani 1 1 d . . . O3 O 0.9316(10) 0.0749(10) 0.4067(8) 0.141(5) Uani 1 1 d . . . O4 O 0.4964(8) 0.6667(15) 0.7051(8) 0.134(4) Uani 1 1 d . . . O5 O 0.5201(17) 0.8508(18) 0.6384(9) 0.239(11) Uani 1 1 d . . . O6 O 0.6408(6) 0.7329(11) 0.6965(7) 0.106(3) Uani 1 1 d . . . N1 N 0.6852(4) 0.3797(6) 0.4434(3) 0.0357(12) Uani 1 1 d . . . H1A H 0.7453 0.3417 0.4386 0.043 Uiso 1 1 calc R . . H1B H 0.6444 0.3326 0.4072 0.043 Uiso 1 1 calc R . . N2 N 0.4941(5) 0.8413(7) 0.4428(4) 0.0460(15) Uani 1 1 d . . . H2A H 0.4791 0.9209 0.4114 0.055 Uiso 1 1 calc R . . H2B H 0.5020 0.8743 0.4940 0.055 Uiso 1 1 calc R . . N3 N 0.8017(5) 0.8045(6) 0.3606(4) 0.0434(14) Uani 1 1 d . . . H3A H 0.8327 0.8929 0.3576 0.052 Uiso 1 1 calc R . . H3B H 0.7461 0.8118 0.3292 0.052 Uiso 1 1 calc R . . N4 N 0.8200(4) -0.0579(6) 0.6859(3) 0.0382(13) Uani 1 1 d . . . H4A H 0.8527 -0.0938 0.6448 0.046 Uiso 1 1 calc R . . H4B H 0.7622 -0.1056 0.6849 0.046 Uiso 1 1 calc R . . N5 N 1.0320(4) -0.0809(7) 0.8846(4) 0.0401(13) Uani 1 1 d . . . H5A H 1.0426 0.0182 0.8891 0.048 Uiso 1 1 calc R . . H5B H 1.0175 -0.1147 0.9334 0.048 Uiso 1 1 calc R . . N6 N 0.6597(5) 0.3856(7) 0.6972(4) 0.0433(14) Uani 1 1 d . . . H6A H 0.6537 0.4856 0.7010 0.052 Uiso 1 1 calc R . . H6B H 0.6096 0.3452 0.7220 0.052 Uiso 1 1 calc R . . N7 N 0.9514(5) 0.2005(7) 0.4199(4) 0.0462(15) Uani 1 1 d . . . N8 N 0.5533(7) 0.7615(9) 0.6787(4) 0.0608(19) Uani 1 1 d . . . C1 C 0.6872(5) 0.5410(7) 0.4221(4) 0.0347(14) Uani 1 1 d . . . H1 H 0.6953 0.5505 0.3642 0.042 Uiso 1 1 calc R . . C2 C 0.5921(5) 0.6132(7) 0.4412(5) 0.0393(15) Uani 1 1 d . . . H2C H 0.5830 0.6021 0.4982 0.047 Uiso 1 1 calc R . . H2D H 0.5386 0.5620 0.4117 0.047 Uiso 1 1 calc R . . C3 C 0.5888(5) 0.7792(7) 0.4194(4) 0.0338(14) Uani 1 1 d . . . H3 H 0.5920 0.7891 0.3609 0.041 Uiso 1 1 calc R . . C4 C 0.6768(6) 0.8606(7) 0.4611(5) 0.0410(16) Uani 1 1 d . . . H4C H 0.6778 0.9631 0.4420 0.049 Uiso 1 1 calc R . . H4D H 0.6692 0.8631 0.5187 0.049 Uiso 1 1 calc R . . C5 C 0.7737(5) 0.7862(8) 0.4456(4) 0.0407(15) Uani 1 1 d . . . H5 H 0.8245 0.8339 0.4809 0.049 Uiso 1 1 calc R . . C6 C 0.7711(5) 0.6198(8) 0.4677(4) 0.0380(15) Uani 1 1 d . . . H6C H 0.8322 0.5731 0.4553 0.046 Uiso 1 1 calc R . . H6D H 0.7642 0.6096 0.5252 0.046 Uiso 1 1 calc R . . C7 C 0.8011(5) 0.1028(7) 0.6712(4) 0.0321(13) Uani 1 1 d . . . H7 H 0.7519 0.1134 0.6262 0.039 Uiso 1 1 calc R . . C8 C 0.8935(5) 0.1810(7) 0.6500(4) 0.0336(14) Uani 1 1 d . . . H8A H 0.9168 0.1372 0.6014 0.040 Uiso 1 1 calc R . . H8B H 0.9435 0.1668 0.6932 0.040 Uiso 1 1 calc R . . C9 C 0.8759(5) 0.3471(7) 0.6369(4) 0.0342(14) Uani 1 1 d . . . H9 H 0.8267 0.3602 0.5922 0.041 Uiso 1 1 calc R . . C10 C 0.8391(5) 0.4197(8) 0.7115(4) 0.0389(15) Uani 1 1 d . . . H10A H 0.8225 0.5230 0.6991 0.047 Uiso 1 1 calc R . . H10B H 0.8915 0.4201 0.7534 0.047 Uiso 1 1 calc R . . C11 C 0.7502(5) 0.3431(8) 0.7440(4) 0.0383(15) Uani 1 1 d . . . H11 H 0.7446 0.3776 0.7994 0.046 Uiso 1 1 calc R . . C12 C 0.7618(5) 0.1720(7) 0.7464(4) 0.0368(15) Uani 1 1 d . . . H12A H 0.8055 0.1459 0.7924 0.044 Uiso 1 1 calc R . . H12B H 0.6987 0.1277 0.7548 0.044 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 0.0421(3) 0.0451(3) 0.0452(3) 0.0105(2) 0.0035(2) 0.0088(2) Ag2 0.0434(3) 0.0437(3) 0.0483(3) 0.0004(2) -0.0017(2) 0.0121(2) O1 0.108(6) 0.099(6) 0.085(5) 0.002(5) 0.033(5) 0.035(5) O2 0.085(6) 0.072(6) 0.219(12) 0.008(7) 0.024(7) 0.011(5) O3 0.206(12) 0.057(5) 0.151(10) 0.000(6) -0.064(9) -0.043(7) O4 0.096(7) 0.137(10) 0.171(11) -0.026(8) 0.035(7) -0.024(7) O5 0.43(3) 0.160(13) 0.131(11) 0.075(10) 0.044(14) 0.184(17) O6 0.070(5) 0.087(6) 0.160(9) -0.007(6) 0.008(5) -0.015(5) N1 0.044(3) 0.024(3) 0.040(3) 0.000(2) 0.011(2) 0.003(2) N2 0.043(3) 0.031(3) 0.065(4) -0.005(3) 0.010(3) 0.007(3) N3 0.058(4) 0.025(3) 0.049(3) 0.004(2) 0.012(3) -0.003(3) N4 0.043(3) 0.030(3) 0.041(3) 0.001(2) 0.000(2) 0.001(2) N5 0.042(3) 0.036(3) 0.042(3) -0.009(3) 0.003(2) 0.008(3) N6 0.043(3) 0.045(3) 0.044(3) 0.000(3) 0.010(3) 0.009(3) N7 0.054(4) 0.037(3) 0.047(4) -0.010(3) -0.006(3) 0.002(3) N8 0.082(6) 0.055(4) 0.047(4) 0.001(3) 0.014(4) 0.018(4) C1 0.045(4) 0.023(3) 0.037(3) 0.007(3) 0.004(3) 0.002(3) C2 0.046(4) 0.027(3) 0.045(4) -0.004(3) 0.002(3) -0.001(3) C3 0.031(3) 0.026(3) 0.045(4) -0.003(3) 0.004(3) 0.002(3) C4 0.053(4) 0.024(3) 0.046(4) -0.005(3) 0.006(3) -0.004(3) C5 0.042(4) 0.037(3) 0.043(4) 0.006(3) 0.000(3) -0.007(3) C6 0.034(4) 0.040(4) 0.039(4) 0.006(3) -0.001(3) 0.003(3) C7 0.037(3) 0.031(3) 0.028(3) 0.002(2) 0.002(2) 0.003(3) C8 0.036(3) 0.026(3) 0.039(3) 0.001(3) 0.006(3) 0.003(3) C9 0.040(4) 0.028(3) 0.034(3) 0.007(3) -0.002(3) -0.006(3) C10 0.045(4) 0.028(3) 0.044(4) 0.001(3) 0.001(3) -0.004(3) C11 0.045(4) 0.036(3) 0.034(3) -0.001(3) 0.008(3) 0.006(3) C12 0.049(4) 0.034(3) 0.028(3) 0.004(3) 0.007(3) 0.000(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 2.230(6) . ? Ag1 N6 2.241(6) . ? Ag1 N2 2.361(6) 3_666 ? Ag2 N5 2.206(6) . ? Ag2 N4 2.220(6) . ? Ag2 N3 2.442(6) 4_566 ? O1 N7 1.210(10) . ? O2 N7 1.252(11) . ? O3 N7 1.173(11) . ? O4 N8 1.251(14) . ? O5 N8 1.120(12) . ? O6 N8 1.244(12) . ? N1 C1 1.486(8) . ? N2 C3 1.487(8) . ? N2 Ag1 2.361(6) 3_666 ? N3 C5 1.497(9) . ? N3 Ag2 2.442(6) 4_565 ? N4 C7 1.478(8) . ? N5 C9 1.482(8) 2_746 ? N6 C11 1.472(10) . ? C1 C2 1.507(10) . ? C1 C6 1.513(10) . ? C2 C3 1.527(9) . ? C3 C4 1.538(10) . ? C4 C5 1.523(10) . ? C5 C6 1.534(10) . ? C7 C8 1.508(9) . ? C7 C12 1.525(9) . ? C8 C9 1.518(9) . ? C9 N5 1.482(8) 2_756 ? C9 C10 1.514(10) . ? C10 C11 1.527(10) . ? C11 C12 1.539(9) . ? 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 N6 144.5(2) . . ? N1 Ag1 N2 109.8(2) . 3_666 ? N6 Ag1 N2 105.3(2) . 3_666 ? N5 Ag2 N4 149.3(2) . . ? N5 Ag2 N3 107.0(2) . 4_566 ? N4 Ag2 N3 103.7(2) . 4_566 ? C1 N1 Ag1 115.9(4) . . ? C3 N2 Ag1 115.5(4) . 3_666 ? C5 N3 Ag2 120.1(4) . 4_565 ? C7 N4 Ag2 116.6(4) . . ? C9 N5 Ag2 116.3(4) 2_746 . ? C11 N6 Ag1 120.2(4) . . ? O3 N7 O1 131.9(11) . . ? O3 N7 O2 115.1(11) . . ? O1 N7 O2 113.0(9) . . ? O5 N8 O6 129.7(16) . . ? O5 N8 O4 117.0(16) . . ? O6 N8 O4 113.0(10) . . ? N1 C1 C2 109.6(5) . . ? N1 C1 C6 110.9(5) . . ? C2 C1 C6 109.6(6) . . ? C1 C2 C3 112.3(6) . . ? N2 C3 C2 108.3(6) . . ? N2 C3 C4 112.2(6) . . ? C2 C3 C4 110.0(6) . . ? C5 C4 C3 112.7(6) . . ? N3 C5 C4 113.0(6) . . ? N3 C5 C6 110.1(6) . . ? C4 C5 C6 110.4(6) . . ? C1 C6 C5 111.1(6) . . ? N4 C7 C8 110.3(5) . . ? N4 C7 C12 109.0(5) . . ? C8 C7 C12 110.4(6) . . ? C7 C8 C9 111.0(5) . . ? N5 C9 C10 110.2(5) 2_756 . ? N5 C9 C8 109.2(6) 2_756 . ? C10 C9 C8 111.1(5) . . ? C9 C10 C11 114.3(6) . . ? N6 C11 C10 111.3(6) . . ? N6 C11 C12 110.7(6) . . ? C10 C11 C12 111.8(6) . . ? C7 C12 C11 115.1(5) . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 70.76 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 1.659 _refine_diff_density_min -1.146 _refine_diff_density_rms 0.169