# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_publication_text _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _publ_contact_author_name 'Yaming, Zhou' _publ_contact_author_address 'Department of Chemistry, Fudan University, Shanghai, China' _publ_contact_author_email ymzhou@fudan.edu.cn _publ_contact_author_phone ;+86 21 65642649 ; _publ_contact_author_fax '+86 21 65643925' loop_ _publ_author_name _publ_author_address 'Yun Ling' 'Department of Chemistry, Fudan University, Shanghai, China' 'Fupeng Zhai' 'Department of Chemistry, Fudan University, Shanghai, China' 'Mingli Deng' 'Department of Chemistry, Fudan University, Shanghai, China' 'Dong Wu' 'Department of Chemistry, Fudan University, Shanghai, China' 'Zhenxia Chen' 'Department of Chemistry, Fudan University, Shanghai, China' ; Xiaofeng Liu ; 'Department of Chemistry, Fudan University, Shanghai, China' 'Yaming Zhou' 'Department of Chemistry, Fudan University, Shanghai, China' 'Linhong Weng' 'Department of Chemistry, Fudan University, Shanghai, China' data_1 _database_code_depnum_ccdc_archive 'CCDC 845093' #TrackingRef '1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H4 Ag3 N7' _chemical_formula_weight 485.76 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' 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.6510(17) _cell_length_b 8.6530(17) _cell_length_c 8.6580(17) _cell_angle_alpha 61.51(3) _cell_angle_beta 61.51(3) _cell_angle_gamma 61.51(3) _cell_volume 473.82(23) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1163 _cell_measurement_theta_min 2.83 _cell_measurement_theta_max 26.58 _exptl_crystal_description block _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.405 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 448 _exptl_absorpt_coefficient_mu 6.111 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.60000 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2007 _diffrn_reflns_av_R_equivalents 0.0207 _diffrn_reflns_av_sigmaI/netI 0.0408 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.83 _diffrn_reflns_theta_max 25.15 _reflns_number_total 1666 _reflns_number_gt 1463 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+4.7719P] 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 1666 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.1027 _refine_ls_wR_factor_gt 0.1001 _refine_ls_goodness_of_fit_ref 1.222 _refine_ls_restrained_S_all 1.222 _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 0.63828(12) 0.38244(12) 0.75934(13) 0.0383(3) Uani 1 1 d . . . Ag3 Ag 0.15827(12) 0.73071(13) 0.96826(13) 0.0390(3) Uani 1 1 d . . . Ag2 Ag 0.70438(15) 1.18803(13) 0.49240(14) 0.0482(3) Uani 1 1 d . . . C5 C 0.8689(14) 0.1446(15) 0.7390(15) 0.032(2) Uani 1 1 d . . . C3 C -0.2274(14) 0.6861(15) 1.0706(16) 0.034(3) Uani 1 1 d . . . H3 H -0.2494 0.7836 0.9646 0.040 Uiso 1 1 calc R . . C1 C 0.6806(14) 0.7940(15) 0.6081(15) 0.031(2) Uani 1 1 d . . . H1 H 0.7942 0.7655 0.5167 0.038 Uiso 1 1 calc R . . C4 C -0.1062(15) 0.4945(16) 1.2771(16) 0.037(3) Uani 1 1 d . . . H4 H -0.0270 0.4293 1.3478 0.044 Uiso 1 1 calc R . . C2 C 0.4471(15) 0.9335(15) 0.7785(16) 0.035(3) Uani 1 1 d . . . H2 H 0.3609 1.0248 0.8335 0.042 Uiso 1 1 calc R . . N5 N -0.3348(11) 0.5835(11) 1.1822(12) 0.030(2) Uani 1 1 d . . . N7 N 0.9914(15) 0.0144(16) 0.7328(18) 0.062(3) Uani 1 1 d . . . N1 N 0.5802(11) 0.6779(12) 0.7148(12) 0.032(2) Uani 1 1 d . . . N2 N 0.4249(12) 0.7755(12) 0.8266(13) 0.033(2) Uani 1 1 d . . . N3 N 0.6058(12) 0.9503(12) 0.6429(13) 0.034(2) Uani 1 1 d . . . N6 N -0.2550(12) 0.4554(12) 1.3185(13) 0.035(2) Uani 1 1 d . . . N4 N -0.0836(12) 0.6397(12) 1.1206(13) 0.033(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 Ag1 0.0323(5) 0.0310(5) 0.0445(6) -0.0144(4) -0.0125(4) -0.0028(4) Ag3 0.0316(5) 0.0466(6) 0.0413(6) -0.0144(4) -0.0034(4) -0.0227(4) Ag2 0.0693(7) 0.0404(5) 0.0424(6) -0.0005(4) -0.0165(5) -0.0375(5) C5 0.021(5) 0.031(6) 0.039(7) -0.004(5) -0.014(5) -0.007(5) C3 0.028(5) 0.035(6) 0.041(7) -0.017(5) -0.008(5) -0.011(5) C1 0.027(5) 0.034(6) 0.029(6) -0.002(5) -0.010(4) -0.015(5) C4 0.034(6) 0.044(7) 0.034(7) -0.010(5) -0.013(5) -0.014(5) C2 0.032(6) 0.035(6) 0.039(7) -0.016(5) -0.007(5) -0.011(5) N5 0.024(4) 0.025(5) 0.037(5) -0.008(4) -0.007(4) -0.009(4) N7 0.036(6) 0.053(7) 0.078(9) -0.026(7) -0.004(6) -0.011(6) N1 0.023(4) 0.028(5) 0.032(5) -0.009(4) -0.002(4) -0.005(4) N2 0.028(5) 0.032(5) 0.038(6) -0.014(4) -0.004(4) -0.014(4) N3 0.039(5) 0.033(5) 0.035(5) -0.006(4) -0.007(4) -0.025(4) N6 0.031(5) 0.033(5) 0.042(6) -0.010(4) -0.013(4) -0.013(4) N4 0.030(5) 0.034(5) 0.040(6) -0.011(4) -0.012(4) -0.014(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C5 2.083(11) . ? Ag1 N1 2.227(9) . ? Ag1 N5 2.317(8) 2_567 ? Ag1 Ag3 3.1196(16) 2_667 ? Ag1 Ag2 3.1669(16) 1_545 ? Ag3 N2 2.163(8) . ? Ag3 N4 2.165(8) . ? Ag3 N7 2.630(13) 1_465 ? Ag3 Ag1 3.1196(16) 2_667 ? Ag3 Ag2 3.3784(17) 2_676 ? Ag2 N6 2.165(9) 1_664 ? Ag2 N3 2.171(8) . ? Ag2 Ag1 3.1669(16) 1_565 ? Ag2 Ag3 3.3784(17) 2_676 ? C5 N7 1.123(14) . ? C3 N5 1.303(13) . ? C3 N4 1.330(13) . ? C3 H3 0.9300 . ? C1 N3 1.307(14) . ? C1 N1 1.340(13) . ? C1 H1 0.9300 . ? C4 N6 1.327(13) . ? C4 N4 1.345(14) . ? C4 H4 0.9300 . ? C2 N2 1.308(13) . ? C2 N3 1.332(13) . ? C2 H2 0.9300 . ? N5 N6 1.377(12) . ? N5 Ag1 2.317(8) 2_567 ? N7 Ag3 2.630(13) 1_645 ? N1 N2 1.383(12) . ? N6 Ag2 2.165(9) 1_446 ? 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 C5 Ag1 N1 137.7(4) . . ? C5 Ag1 N5 126.8(4) . 2_567 ? N1 Ag1 N5 95.2(3) . 2_567 ? C5 Ag1 Ag3 69.1(3) . 2_667 ? N1 Ag1 Ag3 87.9(2) . 2_667 ? N5 Ag1 Ag3 130.3(2) 2_567 2_667 ? C5 Ag1 Ag2 62.9(3) . 1_545 ? N1 Ag1 Ag2 131.3(2) . 1_545 ? N5 Ag1 Ag2 79.6(2) 2_567 1_545 ? Ag3 Ag1 Ag2 131.81(4) 2_667 1_545 ? N2 Ag3 N4 171.0(3) . . ? N2 Ag3 N7 96.6(3) . 1_465 ? N4 Ag3 N7 90.7(3) . 1_465 ? N2 Ag3 Ag1 67.2(3) . 2_667 ? N4 Ag3 Ag1 109.3(2) . 2_667 ? N7 Ag3 Ag1 144.0(3) 1_465 2_667 ? N2 Ag3 Ag2 68.6(3) . 2_676 ? N4 Ag3 Ag2 112.3(2) . 2_676 ? N7 Ag3 Ag2 53.5(3) 1_465 2_676 ? Ag1 Ag3 Ag2 134.04(4) 2_667 2_676 ? N6 Ag2 N3 165.9(3) 1_664 . ? N6 Ag2 Ag1 73.0(3) 1_664 1_565 ? N3 Ag2 Ag1 112.2(2) . 1_565 ? N6 Ag2 Ag3 65.4(3) 1_664 2_676 ? N3 Ag2 Ag3 109.1(3) . 2_676 ? Ag1 Ag2 Ag3 138.23(4) 1_565 2_676 ? N7 C5 Ag1 178.3(11) . . ? N5 C3 N4 114.4(10) . . ? N5 C3 H3 122.8 . . ? N4 C3 H3 122.8 . . ? N3 C1 N1 114.5(10) . . ? N3 C1 H1 122.8 . . ? N1 C1 H1 122.8 . . ? N6 C4 N4 111.9(10) . . ? N6 C4 H4 124.0 . . ? N4 C4 H4 124.0 . . ? N2 C2 N3 113.1(9) . . ? N2 C2 H2 123.4 . . ? N3 C2 H2 123.4 . . ? C3 N5 N6 105.1(9) . . ? C3 N5 Ag1 135.0(8) . 2_567 ? N6 N5 Ag1 117.4(6) . 2_567 ? C5 N7 Ag3 136.1(11) . 1_645 ? C1 N1 N2 103.2(9) . . ? C1 N1 Ag1 133.5(7) . . ? N2 N1 Ag1 122.6(6) . . ? C2 N2 N1 106.5(8) . . ? C2 N2 Ag3 123.9(7) . . ? N1 N2 Ag3 125.6(7) . . ? C1 N3 C2 102.7(9) . . ? C1 N3 Ag2 127.6(7) . . ? C2 N3 Ag2 129.3(7) . . ? C4 N6 N5 106.1(9) . . ? C4 N6 Ag2 124.5(8) . 1_446 ? N5 N6 Ag2 125.3(6) . 1_446 ? C3 N4 C4 102.4(9) . . ? C3 N4 Ag3 129.9(8) . . ? C4 N4 Ag3 126.7(7) . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 25.15 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.881 _refine_diff_density_min -0.741 _refine_diff_density_rms 0.193 # Attachment '2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 845094' #TrackingRef '2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C13 H20 Ag3 N7' _chemical_formula_weight 597.97 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.331(2) _cell_length_b 8.8966(14) _cell_length_c 14.657(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.572(2) _cell_angle_gamma 90.00 _cell_volume 1816.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5003 _cell_measurement_theta_min 2.71 _cell_measurement_theta_max 28.11 _exptl_crystal_description block _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.186 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 3.210 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6000 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5078 _diffrn_reflns_av_R_equivalents 0.0191 _diffrn_reflns_av_sigmaI/netI 0.0208 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 25.09 _reflns_number_total 1595 _reflns_number_gt 1481 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.5050P] 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 1595 _refine_ls_number_parameters 107 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0265 _refine_ls_R_factor_gt 0.0240 _refine_ls_wR_factor_ref 0.0541 _refine_ls_wR_factor_gt 0.0520 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.0000 0.01434(6) 0.7500 0.06356(15) Uani 1 2 d S . . Ag2 Ag 0.13929(2) 0.29217(4) 0.40820(2) 0.05312(12) Uani 1 1 d . . . N1 N 0.0892(2) 0.0696(3) 0.6576(2) 0.0441(7) Uani 1 1 d . . . C3 C 0.1850(3) 0.0537(4) 0.6684(2) 0.0432(8) Uani 1 1 d . . . N3 N 0.2150(2) 0.1190(3) 0.59967(19) 0.0434(6) Uani 1 1 d . . . N2 N 0.1347(2) 0.1813(3) 0.54054(19) 0.0417(6) Uani 1 1 d . . . N4 N 0.0285(3) 0.3056(4) 0.2834(3) 0.0632(10) Uani 0.50 1 d P . . C4 C 0.0613(2) 0.1496(4) 0.5774(2) 0.0406(7) Uani 1 1 d . . . C5 C -0.0389(3) 0.2002(4) 0.5367(3) 0.0524(9) Uani 1 1 d . . . H5A H -0.0827 0.1184 0.5402 0.063 Uiso 1 1 calc R . . H5B H -0.0456 0.2245 0.4709 0.063 Uiso 1 1 calc R . . C6 C -0.0667(4) 0.3357(6) 0.5864(4) 0.0795(14) Uani 1 1 d . . . H6A H -0.0570 0.3142 0.6522 0.119 Uiso 1 1 calc R . . H6B H -0.1331 0.3591 0.5608 0.119 Uiso 1 1 calc R . . H6C H -0.0277 0.4199 0.5780 0.119 Uiso 1 1 calc R . . C2 C 0.2493(3) -0.0282(4) 0.7480(3) 0.0589(10) Uani 1 1 d . . . H2A H 0.3114 -0.0414 0.7334 0.071 Uiso 1 1 calc R . . H2B H 0.2227 -0.1274 0.7526 0.071 Uiso 1 1 calc R . . C1 C 0.2640(4) 0.0475(6) 0.8419(3) 0.0818(15) Uani 1 1 d . . . H1A H 0.2952 0.1425 0.8399 0.123 Uiso 1 1 calc R . . H1B H 0.3032 -0.0150 0.8891 0.123 Uiso 1 1 calc R . . H1C H 0.2029 0.0634 0.8566 0.123 Uiso 1 1 calc R . . C7 C 0.0285(3) 0.3056(4) 0.2834(3) 0.0632(10) Uani 0.50 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 0.0707(3) 0.0760(3) 0.0600(3) 0.000 0.0475(2) 0.000 Ag2 0.05123(18) 0.0639(2) 0.04942(18) 0.01417(13) 0.02229(13) 0.01119(13) N1 0.0566(17) 0.0396(15) 0.0459(16) -0.0010(12) 0.0315(14) 0.0008(13) C3 0.057(2) 0.0377(17) 0.0428(18) 0.0014(14) 0.0270(16) 0.0017(15) N3 0.0434(15) 0.0513(17) 0.0397(15) 0.0079(13) 0.0184(12) 0.0012(13) N2 0.0425(15) 0.0486(16) 0.0378(15) 0.0031(12) 0.0170(12) -0.0033(13) N4 0.061(2) 0.060(2) 0.063(2) 0.0103(17) 0.0034(17) -0.0014(17) C4 0.0479(19) 0.0384(17) 0.0414(18) -0.0053(14) 0.0225(15) -0.0023(14) C5 0.047(2) 0.060(2) 0.055(2) -0.0071(18) 0.0211(17) -0.0024(17) C6 0.081(3) 0.073(3) 0.087(3) -0.009(3) 0.024(3) 0.025(3) C2 0.075(3) 0.054(2) 0.058(2) 0.0203(19) 0.036(2) 0.018(2) C1 0.104(4) 0.081(3) 0.055(3) 0.017(2) 0.007(3) 0.018(3) C7 0.061(2) 0.060(2) 0.063(2) 0.0103(17) 0.0034(17) -0.0014(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.128(3) . ? Ag1 N1 2.128(3) 2_556 ? Ag2 N4 2.126(4) . ? Ag2 N2 2.191(3) . ? Ag2 N3 2.261(3) 7_556 ? N1 C3 1.351(5) . ? N1 C4 1.352(4) . ? C3 N3 1.319(4) . ? C3 C2 1.496(5) . ? N3 N2 1.383(4) . ? N3 Ag2 2.261(3) 7_556 ? N2 C4 1.321(4) . ? N4 C7 1.118(7) 2 ? N4 N4 1.118(7) 2 ? C4 C5 1.489(5) . ? C5 C6 1.510(6) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C2 C1 1.502(6) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 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 N1 Ag1 N1 153.30(15) . 2_556 ? N4 Ag2 N2 128.01(13) . . ? N4 Ag2 N3 116.66(13) . 7_556 ? N2 Ag2 N3 114.99(10) . 7_556 ? C3 N1 C4 104.1(3) . . ? C3 N1 Ag1 130.3(2) . . ? C4 N1 Ag1 125.1(2) . . ? N3 C3 N1 111.6(3) . . ? N3 C3 C2 123.9(3) . . ? N1 C3 C2 124.5(3) . . ? C3 N3 N2 106.4(3) . . ? C3 N3 Ag2 131.5(2) . 7_556 ? N2 N3 Ag2 118.05(19) . 7_556 ? C4 N2 N3 106.5(3) . . ? C4 N2 Ag2 130.6(2) . . ? N3 N2 Ag2 122.81(19) . . ? C7 N4 N4 0.0(6) 2 2 ? C7 N4 Ag2 176.5(3) 2 . ? N4 N4 Ag2 176.5(3) 2 . ? N2 C4 N1 111.4(3) . . ? N2 C4 C5 123.9(3) . . ? N1 C4 C5 124.7(3) . . ? C4 C5 C6 112.7(3) . . ? C4 C5 H5A 109.0 . . ? C6 C5 H5A 109.0 . . ? C4 C5 H5B 109.0 . . ? C6 C5 H5B 109.0 . . ? H5A C5 H5B 107.8 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C3 C2 C1 115.1(3) . . ? C3 C2 H2A 108.5 . . ? C1 C2 H2A 108.5 . . ? C3 C2 H2B 108.5 . . ? C1 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.09 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.176 _refine_diff_density_min -1.039 _refine_diff_density_rms 0.070 # Attachment '3.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 845095' #TrackingRef '3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H28 Ag4 N8' _chemical_formula_weight 787.96 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' 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' _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 9.134(4) _cell_length_b 18.973(7) _cell_length_c 15.354(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.718(6) _cell_angle_gamma 90.00 _cell_volume 2659.6(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4349 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 26.26 _exptl_crystal_description block _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.968 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 2.921 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6068 _exptl_absorpt_correction_T_max 0.6684 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15251 _diffrn_reflns_av_R_equivalents 0.0542 _diffrn_reflns_av_sigmaI/netI 0.0617 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 25.20 _reflns_number_total 4724 _reflns_number_gt 2694 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+20.0322P] 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 4724 _refine_ls_number_parameters 272 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.1117 _refine_ls_R_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.2015 _refine_ls_wR_factor_gt 0.1508 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 1.03700(13) -0.14917(5) 0.28994(7) 0.0803(4) Uani 1 1 d . . 1 Ag2 Ag 0.64847(12) 0.00994(5) 0.55758(6) 0.0696(3) Uani 1 1 d . . 1 Ag3 Ag 0.76123(13) 0.14222(5) 0.40759(6) 0.0720(4) Uani 1 1 d . . 1 Ag4 Ag 0.54122(14) 0.30334(5) 0.74277(7) 0.0814(4) Uani 1 1 d . . 1 C1 C 0.774(2) -0.2586(9) 0.5225(12) 0.122(6) Uani 1 1 d DU . 1 H1A H 0.8718 -0.2771 0.5285 0.183 Uiso 1 1 d R . 1 H1B H 0.7102 -0.2941 0.4982 0.183 Uiso 1 1 d R . 1 H1C H 0.7407 -0.2448 0.5787 0.183 Uiso 1 1 d R . 1 C2 C 0.771(2) -0.1918(10) 0.4630(15) 0.150(8) Uani 1 1 d DU . 1 H2A H 0.7896 -0.2056 0.4035 0.179 Uiso 1 1 calc R . 1 H2B H 0.6750 -0.1703 0.4639 0.179 Uiso 1 1 calc R . 1 C3 C 0.880(2) -0.1410(8) 0.4919(12) 0.110(6) Uani 1 1 d D . 1 H3A H 0.9773 -0.1614 0.4883 0.133 Uiso 1 1 calc R . 1 H3B H 0.8648 -0.1284 0.5522 0.133 Uiso 1 1 calc R . 1 C4 C 0.8687(18) -0.0743(7) 0.4337(9) 0.083(4) Uani 1 1 d . . 1 C5 C 0.9224(16) 0.0010(7) 0.3382(9) 0.079(4) Uani 1 1 d . . 1 C6 C 0.966(2) 0.0320(9) 0.2514(15) 0.142(9) Uani 1 1 d D . 1 H6A H 0.9448 -0.0016 0.2051 0.170 Uiso 1 1 calc R . 1 H6B H 0.9096 0.0743 0.2393 0.170 Uiso 1 1 calc R . 1 C7 C 1.119(2) 0.0487(14) 0.2530(14) 0.161(9) Uani 1 1 d DU . 1 H7A H 1.1777 0.0068 0.2642 0.193 Uiso 1 1 calc R . 1 H7B H 1.1423 0.0832 0.2981 0.193 Uiso 1 1 calc R . 1 C8 C 1.150(3) 0.0788(13) 0.1631(14) 0.156(8) Uani 1 1 d DU . 1 H8A H 1.0857 0.0624 0.1168 0.234 Uiso 1 1 d R . 1 H8B H 1.2472 0.0617 0.1543 0.234 Uiso 1 1 d R . 1 H8C H 1.1503 0.1294 0.1636 0.234 Uiso 1 1 d R . 1 C9 C 0.382(3) 0.0660(15) 0.8452(16) 0.186(10) Uani 1 1 d DU . 1 H9A H 0.4190 0.0200 0.8317 0.279 Uiso 1 1 d R . 1 H9B H 0.2829 0.0622 0.8634 0.279 Uiso 1 1 d R . 1 H9C H 0.4416 0.0865 0.8913 0.279 Uiso 1 1 d R . 1 C10 C 0.396(2) 0.1088(16) 0.7612(18) 0.190(11) Uani 1 1 d DU . 1 H10A H 0.3496 0.0843 0.7125 0.228 Uiso 1 1 calc R . 1 H10B H 0.3501 0.1546 0.7671 0.228 Uiso 1 1 calc R . 1 C11 C 0.550(2) 0.1170(9) 0.7473(14) 0.149(9) Uani 1 1 d D . 1 H11A H 0.5964 0.0711 0.7469 0.178 Uiso 1 1 calc R . 1 H11B H 0.5942 0.1442 0.7947 0.178 Uiso 1 1 calc R . 1 C12 C 0.5760(18) 0.1548(7) 0.6601(9) 0.082(4) Uani 1 1 d . . 1 C13 C 0.6393(16) 0.2326(6) 0.5728(9) 0.074(4) Uani 1 1 d . . 1 C14 C 0.649(2) 0.3066(9) 0.5239(12) 0.125(7) Uani 1 1 d D . 1 H14A H 0.6413 0.2998 0.4613 0.149 Uiso 1 1 calc R . 1 H14B H 0.5703 0.3373 0.5412 0.149 Uiso 1 1 calc R . 1 C15 C 0.789(2) 0.3378(11) 0.5477(14) 0.148(8) Uani 1 1 d DU . 1 H15A H 0.8685 0.3073 0.5303 0.178 Uiso 1 1 calc R . 1 H15B H 0.7975 0.3448 0.6103 0.178 Uiso 1 1 calc R . 1 C16 C 0.798(3) 0.4098(11) 0.4998(15) 0.164(9) Uani 1 1 d DU . 1 H16A H 0.7450 0.4086 0.4449 0.246 Uiso 1 1 d R . 1 H16B H 0.9001 0.4175 0.4901 0.246 Uiso 1 1 d R . 1 H16C H 0.7611 0.4473 0.5349 0.246 Uiso 1 1 d R . 1 C17 C 0.5159(14) -0.1156(7) 0.6760(8) 0.070(3) Uani 1 1 d . . 1 C18 C 0.8896(15) 0.2712(7) 0.2851(9) 0.074(4) Uani 1 1 d . . 1 N1 N 0.9443(12) -0.0679(6) 0.3600(7) 0.077(3) Uani 1 1 d . . 1 N2 N 0.8024(13) -0.0167(5) 0.4550(7) 0.076(3) Uani 1 1 d . . 1 N3 N 0.8393(12) 0.0314(5) 0.3945(7) 0.070(3) Uani 1 1 d . . 1 N4 N 0.6275(12) 0.1209(5) 0.5924(6) 0.067(3) Uani 1 1 d . . 1 N5 N 0.6680(12) 0.1735(5) 0.5348(7) 0.067(3) Uani 1 1 d . . 1 N6 N 0.5827(13) 0.2247(5) 0.6522(7) 0.074(3) Uani 1 1 d . . 1 N7 N 0.5512(12) -0.0714(5) 0.6306(8) 0.075(3) Uani 1 1 d . A 1 N8 N 0.8466(13) 0.2263(6) 0.3275(8) 0.083(3) Uani 1 1 d . . 1 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 0.0944(8) 0.0639(6) 0.0836(7) -0.0216(5) 0.0187(6) 0.0171(5) Ag2 0.0961(8) 0.0450(5) 0.0691(6) 0.0050(4) 0.0263(5) -0.0015(5) Ag3 0.1031(8) 0.0452(5) 0.0692(6) 0.0042(4) 0.0295(6) -0.0011(5) Ag4 0.1062(9) 0.0622(6) 0.0767(7) -0.0198(5) 0.0174(6) 0.0159(6) C1 0.119(12) 0.106(11) 0.144(13) 0.000(9) 0.041(11) -0.003(10) C2 0.150(15) 0.134(13) 0.165(15) 0.019(11) 0.018(13) -0.029(12) C3 0.140(16) 0.085(11) 0.106(13) -0.007(9) -0.003(12) -0.003(11) C4 0.120(12) 0.058(8) 0.071(8) -0.001(6) 0.022(8) 0.004(8) C5 0.089(10) 0.060(8) 0.092(10) -0.006(7) 0.034(8) -0.012(7) C6 0.159(19) 0.059(9) 0.21(2) 0.003(11) 0.099(18) 0.020(11) C7 0.144(15) 0.172(16) 0.168(14) 0.050(13) 0.009(13) -0.008(13) C8 0.164(16) 0.153(15) 0.153(13) 0.031(12) 0.028(13) -0.021(13) C9 0.185(17) 0.205(18) 0.171(15) 0.026(13) 0.044(14) -0.076(15) C10 0.186(18) 0.182(18) 0.204(16) 0.048(14) 0.025(15) -0.019(15) C11 0.20(2) 0.075(11) 0.18(2) -0.036(12) 0.111(18) 0.007(13) C12 0.105(11) 0.065(8) 0.078(9) 0.001(7) 0.028(8) 0.001(8) C13 0.100(10) 0.048(7) 0.074(8) -0.007(6) 0.018(7) -0.015(7) C14 0.17(2) 0.092(12) 0.113(13) -0.043(10) 0.048(13) -0.036(12) C15 0.171(16) 0.148(13) 0.124(13) 0.013(11) -0.014(12) -0.027(13) C16 0.210(17) 0.128(13) 0.154(15) 0.014(11) 0.002(14) -0.024(13) C17 0.068(9) 0.072(8) 0.071(8) 0.000(7) 0.006(7) -0.017(7) C18 0.072(9) 0.077(9) 0.076(8) 0.012(7) 0.028(7) 0.000(7) N1 0.082(8) 0.075(7) 0.074(7) -0.032(6) 0.011(6) 0.017(6) N2 0.104(8) 0.050(6) 0.077(7) -0.001(5) 0.038(6) 0.022(6) N3 0.087(7) 0.041(5) 0.084(7) 0.005(5) 0.040(6) 0.014(5) N4 0.098(8) 0.055(6) 0.051(5) 0.008(4) 0.032(5) 0.020(5) N5 0.088(8) 0.040(5) 0.076(6) 0.004(5) 0.025(6) 0.004(5) N6 0.101(9) 0.054(6) 0.067(7) -0.011(5) 0.003(6) 0.001(6) N7 0.076(7) 0.058(6) 0.091(8) 0.022(6) 0.002(6) -0.018(5) N8 0.095(9) 0.073(7) 0.082(7) 0.013(6) 0.021(7) -0.017(6) _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 C18 2.026(13) 2_745 ? Ag1 N1 2.075(9) . ? Ag2 N7 2.118(10) . ? Ag2 N4 2.181(9) . ? Ag2 N2 2.202(10) . ? Ag2 Ag2 3.215(2) 3_656 ? Ag3 N8 2.174(11) . ? Ag3 N3 2.231(9) . ? Ag3 N5 2.235(10) . ? Ag3 Ag4 3.3473(18) 4_565 ? Ag4 C17 2.057(14) 2_656 ? Ag4 N6 2.083(10) . ? Ag4 Ag3 3.3473(18) 4_566 ? C1 C2 1.561(16) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.445(10) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.55(2) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 N2 1.294(16) . ? C4 N1 1.348(17) . ? C5 N3 1.302(16) . ? C5 N1 1.363(17) . ? C5 C6 1.52(2) . ? C6 C7 1.434(10) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.527(17) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.533(17) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.434(10) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.54(2) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 N4 1.321(16) . ? C12 N6 1.333(16) . ? C13 N5 1.293(15) . ? C13 N6 1.347(16) . ? C13 C14 1.60(2) . ? C14 C15 1.447(10) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.553(17) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 N7 1.143(15) . ? C17 Ag4 2.057(14) 2_646 ? C18 N8 1.148(16) . ? C18 Ag1 2.026(13) 2_755 ? N2 N3 1.353(14) . ? N4 N5 1.391(13) . ? 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 C18 Ag1 N1 174.8(5) 2_745 . ? N7 Ag2 N4 122.1(4) . . ? N7 Ag2 N2 119.9(4) . . ? N4 Ag2 N2 117.4(4) . . ? N7 Ag2 Ag2 81.1(3) . 3_656 ? N4 Ag2 Ag2 99.7(3) . 3_656 ? N2 Ag2 Ag2 97.2(3) . 3_656 ? N8 Ag3 N3 121.3(4) . . ? N8 Ag3 N5 116.9(4) . . ? N3 Ag3 N5 117.4(4) . . ? N8 Ag3 Ag4 64.1(3) . 4_565 ? N3 Ag3 Ag4 114.1(3) . 4_565 ? N5 Ag3 Ag4 110.1(3) . 4_565 ? C17 Ag4 N6 174.4(5) 2_656 . ? C17 Ag4 Ag3 57.9(4) 2_656 4_566 ? N6 Ag4 Ag3 127.5(3) . 4_566 ? C2 C1 H1A 110.6 . . ? C2 C1 H1B 110.1 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 107.7 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C1 111.2(16) . . ? C3 C2 H2A 109.4 . . ? C1 C2 H2A 109.4 . . ? C3 C2 H2B 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C2 C3 C4 109.5(14) . . ? C2 C3 H3A 109.8 . . ? C4 C3 H3A 109.8 . . ? C2 C3 H3B 109.8 . . ? C4 C3 H3B 109.8 . . ? H3A C3 H3B 108.2 . . ? N2 C4 N1 113.1(12) . . ? N2 C4 C3 124.5(13) . . ? N1 C4 C3 121.9(13) . . ? N3 C5 N1 110.3(11) . . ? N3 C5 C6 125.7(13) . . ? N1 C5 C6 123.1(12) . . ? C7 C6 C5 110.6(19) . . ? C7 C6 H6A 109.5 . . ? C5 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? C6 C7 C8 105.7(17) . . ? C6 C7 H7A 110.6 . . ? C8 C7 H7A 110.6 . . ? C6 C7 H7B 110.6 . . ? C8 C7 H7B 110.6 . . ? H7A C7 H7B 108.7 . . ? C7 C8 H8A 115.2 . . ? C7 C8 H8B 101.3 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 111.6 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 H9A 105.2 . . ? C10 C9 H9B 112.9 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 110.2 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C9 107(2) . . ? C11 C10 H10A 110.4 . . ? C9 C10 H10A 110.4 . . ? C11 C10 H10B 110.4 . . ? C9 C10 H10B 110.4 . . ? H10A C10 H10B 108.6 . . ? C10 C11 C12 111(2) . . ? C10 C11 H11A 109.5 . . ? C12 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C12 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? N4 C12 N6 113.2(12) . . ? N4 C12 C11 121.6(12) . . ? N6 C12 C11 123.3(13) . . ? N5 C13 N6 113.6(11) . . ? N5 C13 C14 122.3(12) . . ? N6 C13 C14 123.6(12) . . ? C15 C14 C13 107.7(16) . . ? C15 C14 H14A 110.2 . . ? C13 C14 H14A 110.2 . . ? C15 C14 H14B 110.2 . . ? C13 C14 H14B 110.2 . . ? H14A C14 H14B 108.5 . . ? C14 C15 C16 107.3(17) . . ? C14 C15 H15A 110.3 . . ? C16 C15 H15A 110.3 . . ? C14 C15 H15B 110.3 . . ? C16 C15 H15B 110.3 . . ? H15A C15 H15B 108.5 . . ? C15 C16 H16A 111.4 . . ? C15 C16 H16B 105.7 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 111.3 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N7 C17 Ag4 178.2(13) . 2_646 ? N8 C18 Ag1 179.3(14) . 2_755 ? C4 N1 C5 102.5(10) . . ? C4 N1 Ag1 126.6(9) . . ? C5 N1 Ag1 130.1(9) . . ? C4 N2 N3 105.5(10) . . ? C4 N2 Ag2 133.5(9) . . ? N3 N2 Ag2 120.9(7) . . ? C5 N3 N2 108.5(10) . . ? C5 N3 Ag3 132.3(9) . . ? N2 N3 Ag3 119.2(7) . . ? C12 N4 N5 104.9(10) . . ? C12 N4 Ag2 134.3(9) . . ? N5 N4 Ag2 120.7(7) . . ? C13 N5 N4 105.9(10) . . ? C13 N5 Ag3 135.4(9) . . ? N4 N5 Ag3 118.7(7) . . ? C12 N6 C13 102.3(10) . . ? C12 N6 Ag4 130.0(9) . . ? C13 N6 Ag4 127.3(8) . . ? C17 N7 Ag2 171.0(11) . . ? C18 N8 Ag3 178.9(13) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.20 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.075 _refine_diff_density_min -0.620 _refine_diff_density_rms 0.179 # Attachment '4.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 845096' #TrackingRef '4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H28 Ag3 N7' _chemical_formula_weight 654.07 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' 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 Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 16.821(5) _cell_length_b 10.432(3) _cell_length_c 27.753(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4870(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4998 _cell_measurement_theta_min 3.18 _cell_measurement_theta_max 22.22 _exptl_crystal_description block _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.784 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2560 _exptl_absorpt_coefficient_mu 2.403 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6199 _exptl_absorpt_correction_T_max 0.6997 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22998 _diffrn_reflns_av_R_equivalents 0.0573 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 25.20 _reflns_number_total 4392 _reflns_number_gt 3037 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+14.7190P] 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 4392 _refine_ls_number_parameters 254 _refine_ls_number_restraints 107 _refine_ls_R_factor_all 0.0987 _refine_ls_R_factor_gt 0.0697 _refine_ls_wR_factor_ref 0.2178 _refine_ls_wR_factor_gt 0.1950 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.117 _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 0.29406(5) 0.83150(8) 0.11232(3) 0.0677(3) Uani 1 1 d . . . Ag2 Ag 0.13165(5) 0.87432(9) 0.02371(4) 0.0778(4) Uani 1 1 d . . . Ag3 Ag 0.13743(6) 0.78818(11) 0.20684(5) 0.0989(4) Uani 1 1 d . . . C1 C 0.1422(16) 0.445(3) 0.3180(8) 0.253(10) Uani 1 1 d DU . . H1A H 0.0999 0.4138 0.2980 0.380 Uiso 1 1 d R . . H1B H 0.1247 0.5201 0.3350 0.380 Uiso 1 1 d R . . H1C H 0.1569 0.3799 0.3408 0.380 Uiso 1 1 d R . . C2 C 0.2140(12) 0.484(3) 0.2865(7) 0.195(7) Uani 1 1 d DU . . H2A H 0.2266 0.5743 0.2910 0.234 Uiso 1 1 calc R . . H2B H 0.2604 0.4335 0.2944 0.234 Uiso 1 1 calc R . . C3 C 0.1867(12) 0.458(2) 0.2351(6) 0.170(7) Uani 1 1 d DU . . H3A H 0.1884 0.3674 0.2281 0.204 Uiso 1 1 calc R . . H3B H 0.1329 0.4891 0.2302 0.204 Uiso 1 1 calc R . . C4 C 0.2440(8) 0.5304(12) 0.2037(5) 0.085(4) Uani 1 1 d . . . C5 C 0.3405(6) 0.5690(11) 0.1584(4) 0.071(3) Uani 1 1 d . . . C6 C 0.4156(7) 0.5585(13) 0.1316(5) 0.096(4) Uani 1 1 d D . . H6A H 0.4135 0.6135 0.1034 0.116 Uiso 1 1 calc R . . H6B H 0.4227 0.4709 0.1207 0.116 Uiso 1 1 calc R . . C7 C 0.4862(8) 0.597(3) 0.1630(7) 0.201(12) Uani 1 1 d DU . . H7A H 0.4805 0.6863 0.1726 0.241 Uiso 1 1 calc R . . H7B H 0.4868 0.5452 0.1920 0.241 Uiso 1 1 calc R . . C8 C 0.5641(13) 0.580(4) 0.1362(10) 0.249(14) Uani 1 1 d DU . . H8A H 0.6049 0.6228 0.1543 0.374 Uiso 1 1 d R . . H8B H 0.5601 0.6186 0.1048 0.374 Uiso 1 1 d R . . H8C H 0.5771 0.4912 0.1329 0.374 Uiso 1 1 d R . . C9 C 0.5036(15) 0.934(3) 0.0648(12) 0.232(11) Uani 1 1 d DU . . H9A H 0.5561 0.9121 0.0756 0.348 Uiso 1 1 d R . . H9B H 0.4972 0.9077 0.0319 0.348 Uiso 1 1 d R . . H9C H 0.4651 0.8903 0.0845 0.348 Uiso 1 1 d R . . C10 C 0.4938(16) 1.077(3) 0.0703(15) 0.214(12) Uani 0.64(4) 1 d PDU . . H10A H 0.4914 1.1172 0.0387 0.257 Uiso 1 1 calc R . . H10B H 0.5391 1.1126 0.0874 0.257 Uiso 1 1 calc R . . C11 C 0.4181(7) 1.1055(13) 0.0979(6) 0.097(4) Uani 1 1 d D . . H11A H 0.4142 1.0461 0.1247 0.117 Uiso 1 1 calc R . . H11B H 0.4216 1.1914 0.1112 0.117 Uiso 1 1 calc R . . C12 C 0.3450(6) 1.0960(10) 0.0686(4) 0.067(3) Uani 1 1 d . . . C13 C 0.2507(6) 1.1345(10) 0.0210(4) 0.067(3) Uani 1 1 d . . . C14 C 0.1998(7) 1.1963(12) -0.0175(6) 0.100(5) Uani 1 1 d D . . H14A H 0.1978 1.2880 -0.0119 0.120 Uiso 1 1 calc R . . H14B H 0.1461 1.1633 -0.0151 0.120 Uiso 1 1 calc R . . C15 C 0.2312(18) 1.172(3) -0.0686(6) 0.230(11) Uani 1 1 d DU . . H15A H 0.2876 1.1906 -0.0701 0.276 Uiso 1 1 calc R . . H15B H 0.2236 1.0823 -0.0772 0.276 Uiso 1 1 calc R . . C16 C 0.186(2) 1.256(3) -0.1033(9) 0.261(12) Uani 1 1 d DU . . H16A H 0.2148 1.2636 -0.1332 0.391 Uiso 1 1 d R . . H16B H 0.1805 1.3400 -0.0892 0.391 Uiso 1 1 d R . . H16C H 0.1349 1.2201 -0.1091 0.391 Uiso 1 1 d R . . C17 C 0.0282(8) 0.7547(15) 0.2385(8) 0.154(7) Uani 0.50 1 d P . . C18 C 0.0278(6) 0.9701(10) 0.0041(5) 0.087(3) Uani 0.50 1 d P . . C10' C 0.463(4) 0.991(5) 0.112(3) 0.216(13) Uani 0.36(4) 1 d PDU . . N1 N 0.2296(6) 0.6459(9) 0.1864(4) 0.081(3) Uani 1 1 d . . . N2 N 0.2937(5) 0.6713(9) 0.1566(4) 0.069(2) Uani 1 1 d . . . N3 N 0.3111(6) 0.4781(9) 0.1880(4) 0.084(3) Uani 1 1 d . . . N4 N 0.2987(4) 0.9930(8) 0.0683(3) 0.064(2) Uani 1 1 d . . . N5 N 0.2362(5) 1.0191(8) 0.0376(3) 0.068(2) Uani 1 1 d . . . N6 N 0.3182(5) 1.1870(8) 0.0380(3) 0.067(2) Uani 1 1 d . . . N7 N 0.0282(8) 0.7547(15) 0.2385(8) 0.154(7) Uani 0.50 1 d P . . N8 N 0.0278(6) 0.9701(10) 0.0041(5) 0.087(3) Uani 0.50 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 0.0583(5) 0.0532(5) 0.0916(7) 0.0186(4) 0.0026(4) -0.0017(3) Ag2 0.0614(5) 0.0622(6) 0.1098(8) 0.0164(5) -0.0094(5) 0.0125(4) Ag3 0.0785(7) 0.0765(7) 0.1417(11) 0.0254(6) 0.0306(6) -0.0003(5) C1 0.280(19) 0.27(2) 0.210(16) 0.065(17) 0.084(15) 0.005(17) C2 0.208(14) 0.203(14) 0.173(13) 0.081(13) 0.043(12) 0.019(12) C3 0.180(14) 0.164(14) 0.166(13) 0.097(12) 0.030(12) 0.025(12) C4 0.082(8) 0.066(8) 0.107(10) 0.027(7) 0.023(7) -0.009(6) C5 0.057(6) 0.070(7) 0.085(8) 0.014(6) -0.002(6) -0.003(5) C6 0.067(7) 0.075(8) 0.147(13) 0.013(8) 0.014(8) 0.007(6) C7 0.069(10) 0.31(3) 0.22(3) 0.06(2) -0.012(12) -0.029(15) C8 0.132(16) 0.32(3) 0.30(3) 0.00(3) 0.016(17) 0.04(2) C9 0.154(15) 0.27(2) 0.27(2) -0.05(2) -0.021(16) -0.001(19) C10 0.125(16) 0.27(2) 0.25(2) -0.05(2) -0.029(16) -0.01(2) C11 0.062(7) 0.080(9) 0.150(13) 0.007(8) -0.030(8) -0.004(6) C12 0.049(5) 0.057(6) 0.094(8) 0.005(6) 0.008(5) -0.002(4) C13 0.048(5) 0.052(6) 0.101(9) 0.020(6) 0.002(6) -0.003(4) C14 0.084(8) 0.052(7) 0.163(14) 0.038(8) -0.034(9) -0.011(6) C15 0.29(2) 0.29(2) 0.110(14) 0.049(15) -0.062(15) 0.07(2) C16 0.31(2) 0.31(3) 0.159(17) 0.057(17) -0.050(16) 0.08(2) C17 0.091(10) 0.104(11) 0.27(2) 0.034(13) 0.080(12) 0.007(8) C18 0.062(6) 0.070(7) 0.128(10) 0.022(6) -0.034(6) 0.003(5) C10' 0.132(17) 0.27(3) 0.25(2) -0.05(2) -0.028(17) 0.00(2) N1 0.083(6) 0.059(6) 0.101(8) 0.028(5) 0.024(6) 0.007(5) N2 0.059(5) 0.063(5) 0.085(7) 0.015(5) 0.010(5) 0.003(4) N3 0.075(6) 0.060(6) 0.119(9) 0.018(6) 0.004(6) 0.006(5) N4 0.051(4) 0.048(5) 0.093(7) 0.017(4) 0.003(4) -0.003(4) N5 0.056(5) 0.056(5) 0.092(7) 0.010(5) -0.008(5) -0.005(4) N6 0.059(5) 0.050(5) 0.091(7) 0.018(4) -0.002(4) -0.006(4) N7 0.091(10) 0.104(11) 0.27(2) 0.034(13) 0.080(12) 0.007(8) N8 0.062(6) 0.070(7) 0.128(10) 0.022(6) -0.034(6) 0.003(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 N2 2.075(9) . ? Ag1 N4 2.082(8) . ? Ag2 C18 2.084(9) . ? Ag2 N6 2.165(8) 8_655 ? Ag2 N5 2.349(8) . ? Ag3 C17 2.067(12) . ? Ag3 N1 2.220(10) . ? Ag3 N3 2.224(10) 8_665 ? C1 C2 1.546(10) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.523(10) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.50(2) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 N1 1.319(15) . ? C4 N3 1.328(15) . ? C5 N2 1.328(13) . ? C5 N3 1.349(14) . ? C5 C6 1.470(16) . ? C6 C7 1.528(10) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.516(10) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.515(10) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.516(10) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.478(16) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 N4 1.326(13) . ? C12 N6 1.351(13) . ? C13 N5 1.312(12) . ? C13 N6 1.347(13) . ? C13 C14 1.513(16) . ? C14 C15 1.535(10) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.508(10) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 N7 1.14(3) 3 ? C17 C17 1.14(3) 3 ? C18 N8 1.149(18) 5_575 ? C18 C18 1.149(18) 5_575 ? C10' H9C 1.2925 . ? N1 N2 1.384(12) . ? N3 Ag3 2.224(9) 8_655 ? N4 N5 1.382(11) . ? N6 Ag2 2.165(8) 8_665 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ag1 N4 178.0(3) . . ? C18 Ag2 N6 143.8(4) . 8_655 ? C18 Ag2 N5 111.2(4) . . ? N6 Ag2 N5 105.0(3) 8_655 . ? C17 Ag3 N1 128.1(5) . . ? C17 Ag3 N3 126.6(5) . 8_665 ? N1 Ag3 N3 105.3(4) . 8_665 ? C2 C1 H1A 109.9 . . ? C2 C1 H1B 107.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 111.0 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C1 104.4(12) . . ? C3 C2 H2A 110.9 . . ? C1 C2 H2A 110.9 . . ? C3 C2 H2B 110.9 . . ? C1 C2 H2B 110.9 . . ? H2A C2 H2B 108.9 . . ? C4 C3 C2 105.2(16) . . ? C4 C3 H3A 110.7 . . ? C2 C3 H3A 110.7 . . ? C4 C3 H3B 110.7 . . ? C2 C3 H3B 110.7 . . ? H3A C3 H3B 108.8 . . ? N1 C4 N3 114.4(10) . . ? N1 C4 C3 123.4(13) . . ? N3 C4 C3 122.1(13) . . ? N2 C5 N3 111.7(10) . . ? N2 C5 C6 123.5(10) . . ? N3 C5 C6 124.8(11) . . ? C5 C6 C7 111.0(12) . . ? C5 C6 H6A 109.4 . . ? C7 C6 H6A 109.4 . . ? C5 C6 H6B 109.4 . . ? C7 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? C8 C7 C6 111.1(18) . . ? C8 C7 H7A 109.4 . . ? C6 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? C6 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C7 C8 H8A 107.8 . . ? C7 C8 H8B 109.7 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 110.9 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 H9A 107.5 . . ? C10 C9 H9B 111.2 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 109.7 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C9 C10 C11 109.4(14) . . ? C9 C10 H10A 109.8 . . ? C11 C10 H10A 109.8 . . ? C9 C10 H10B 109.8 . . ? C11 C10 H10B 109.8 . . ? H10A C10 H10B 108.2 . . ? C12 C11 C10 114(2) . . ? C12 C11 H11A 108.7 . . ? C10 C11 H11A 108.7 . . ? C12 C11 H11B 108.7 . . ? C10 C11 H11B 108.7 . . ? H11A C11 H11B 107.6 . . ? N4 C12 N6 111.7(9) . . ? N4 C12 C11 123.1(10) . . ? N6 C12 C11 125.1(10) . . ? N5 C13 N6 114.0(9) . . ? N5 C13 C14 122.3(10) . . ? N6 C13 C14 123.5(9) . . ? C13 C14 C15 112.7(12) . . ? C13 C14 H14A 109.1 . . ? C15 C14 H14A 109.1 . . ? C13 C14 H14B 109.1 . . ? C15 C14 H14B 109.1 . . ? H14A C14 H14B 107.8 . . ? C16 C15 C14 108.6(17) . . ? C16 C15 H15A 110.0 . . ? C14 C15 H15A 110.0 . . ? C16 C15 H15B 110.0 . . ? C14 C15 H15B 110.0 . . ? H15A C15 H15B 108.4 . . ? C15 C16 H16A 110.4 . . ? C15 C16 H16B 108.9 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.1 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N7 C17 C17 0(2) 3 3 ? N7 C17 Ag3 167(2) 3 . ? C17 C17 Ag3 167(2) 3 . ? N8 C18 C18 0.0(13) 5_575 5_575 ? N8 C18 Ag2 174.7(16) 5_575 . ? C18 C18 Ag2 174.7(16) 5_575 . ? C4 N1 N2 104.4(9) . . ? C4 N1 Ag3 130.3(8) . . ? N2 N1 Ag3 124.6(6) . . ? C5 N2 N1 106.7(8) . . ? C5 N2 Ag1 131.8(8) . . ? N1 N2 Ag1 120.7(6) . . ? C4 N3 C5 102.8(9) . . ? C4 N3 Ag3 128.3(8) . 8_655 ? C5 N3 Ag3 128.8(8) . 8_655 ? C12 N4 N5 106.9(8) . . ? C12 N4 Ag1 132.4(8) . . ? N5 N4 Ag1 119.5(6) . . ? C13 N5 N4 104.8(8) . . ? C13 N5 Ag2 132.2(7) . . ? N4 N5 Ag2 123.0(6) . . ? C13 N6 C12 102.5(8) . . ? C13 N6 Ag2 129.1(7) . 8_665 ? C12 N6 Ag2 128.3(7) . 8_665 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.20 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.990 _refine_diff_density_min -1.196 _refine_diff_density_rms 0.141