# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Zhi Rong Chen' _publ_contact_author_email ZRCHEN@FZU.EDU.CN _publ_section_title ; Three Silver Iodides with Zero and One-dimensional Hybrid Structures Directed by Conjugated Organic Templates: Synthesis and Theoretical Study ; loop_ _publ_author_name 'Zhi Rong Chen' 'Li-Chuan Cheng' 'Miao Feng' 'HaoHong Li' 'Jun-Qian Li' ; Hui-Dong Zheng ; # Attachment '3.cif' data_lihh _database_code_depnum_ccdc_archive 'CCDC 687671' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ag4 I6, 2(C14 H18 N)' _chemical_formula_sum 'C28 H36 Ag4 I6 N2 ' _chemical_formula_weight 1593.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 _symmetry_space_group_name_Hall -C2yc 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 20.692(5) _cell_length_b 12.690(3) _cell_length_c 30.295(7) _cell_angle_alpha 90.00 _cell_angle_beta 100.558(2) _cell_angle_gamma 90.00 _cell_volume 7820(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 18 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.707 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5792 _exptl_absorpt_coefficient_mu 6.732 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.015 _exptl_absorpt_correction_T_max 0.153 _exptl_absorpt_process_details 'TEXRAY software (Molecular Structure Corporation, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotor target' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Weissenberg IP' _diffrn_measurement_method 'scintillation counter' _diffrn_detector_area_resol_mean None _diffrn_standards_number None _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 29644 _diffrn_reflns_av_R_equivalents 0.0323 _diffrn_reflns_av_sigmaI/netI 0.0405 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 27.48 _reflns_number_total 8969 _reflns_number_gt 7415 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'TEXRAY software (Molecular Structure Corporation, 1999)' _computing_cell_refinement 'TEXRAY software' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material "SHELXL-97/2 (Sheldrick,1997)')" _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+52.3965P] 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 8969 _refine_ls_number_parameters 362 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0608 _refine_ls_R_factor_gt 0.0466 _refine_ls_wR_factor_ref 0.1082 _refine_ls_wR_factor_gt 0.0990 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _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 I1 I 0.44303(2) 0.20253(4) 0.180796(15) 0.05204(13) Uani 1 1 d . . . I2 I 0.57178(2) -0.07372(4) 0.198981(16) 0.05155(13) Uani 1 1 d . . . I3 I 0.41002(3) -0.32469(5) 0.187051(18) 0.06222(15) Uani 1 1 d . . . I4 I 0.55957(3) 0.09911(4) 0.060837(17) 0.05827(14) Uani 1 1 d . . . I5 I 0.37145(2) -0.07017(4) 0.076998(17) 0.05492(13) Uani 1 1 d . . . I6 I 0.54668(3) -0.27637(4) 0.073316(18) 0.05704(14) Uani 1 1 d . . . Ag1 Ag 0.5000 0.06067(8) 0.2500 0.0715(3) Uani 1 2 d S . . Ag2 Ag 0.5000 -0.21199(9) 0.2500 0.0709(3) Uani 1 2 d S . . Ag3 Ag 0.47373(3) -0.19077(6) 0.13518(2) 0.06715(18) Uani 1 1 d . . . Ag4 Ag 0.48116(4) 0.04552(6) 0.12542(2) 0.07128(19) Uani 1 1 d . . . Ag5 Ag 0.48846(4) -0.09196(5) 0.03364(2) 0.06849(19) Uani 1 1 d . . . N1 N 0.3419(3) 0.3573(5) 0.28695(18) 0.0490(14) Uani 1 1 d . . . N2 N 0.3771(3) -0.5130(5) 0.07291(18) 0.0485(14) Uani 1 1 d . . . C1 C 0.4048(4) 0.3716(7) 0.2838(2) 0.0570(19) Uani 1 1 d . . . H1 H 0.4283 0.3155 0.2748 0.068 Uiso 1 1 calc R . . C2 C 0.4362(4) 0.4677(8) 0.2936(3) 0.062(2) Uani 1 1 d . . . H2 H 0.4800 0.4753 0.2908 0.074 Uiso 1 1 calc R . . C3 C 0.4037(4) 0.5496(7) 0.3070(2) 0.0553(19) Uani 1 1 d . . . H3 H 0.4246 0.6141 0.3134 0.066 Uiso 1 1 calc R . . C4 C 0.3375(4) 0.5366(6) 0.3113(2) 0.0468(16) Uani 1 1 d . . . C5 C 0.3024(4) 0.6198(7) 0.3266(3) 0.063(2) Uani 1 1 d . . . H5 H 0.3226 0.6844 0.3343 0.075 Uiso 1 1 calc R . . C6 C 0.2386(5) 0.6046(8) 0.3301(3) 0.072(3) Uani 1 1 d . . . H6 H 0.2152 0.6599 0.3399 0.087 Uiso 1 1 calc R . . C7 C 0.2075(4) 0.5096(8) 0.3196(3) 0.063(2) Uani 1 1 d . . . H7 H 0.1638 0.5019 0.3227 0.076 Uiso 1 1 calc R . . C8 C 0.2400(4) 0.4252(6) 0.3046(2) 0.0538(18) Uani 1 1 d . . . H8 H 0.2185 0.3616 0.2971 0.065 Uiso 1 1 calc R . . C9 C 0.3066(3) 0.4382(5) 0.3011(2) 0.0406(14) Uani 1 1 d . . . C10 C 0.3112(4) 0.2527(6) 0.2758(3) 0.0586(19) Uani 1 1 d . . . H10A H 0.3362 0.2149 0.2568 0.070 Uiso 1 1 calc R . . H10B H 0.2671 0.2628 0.2589 0.070 Uiso 1 1 calc R . . C11 C 0.3076(4) 0.1863(6) 0.3170(2) 0.0574(19) Uani 1 1 d . . . H11A H 0.2854 0.2254 0.3373 0.069 Uiso 1 1 calc R . . H11B H 0.3517 0.1701 0.3327 0.069 Uiso 1 1 calc R . . C12 C 0.2705(4) 0.0842(5) 0.3031(2) 0.0475(16) Uani 1 1 d . . . H12A H 0.2270 0.1013 0.2867 0.057 Uiso 1 1 calc R . . H12B H 0.2933 0.0454 0.2830 0.057 Uiso 1 1 calc R . . C13 C 0.2639(4) 0.0148(6) 0.3425(2) 0.0558(18) Uani 1 1 d . . . H13A H 0.3073 0.0010 0.3599 0.067 Uiso 1 1 calc R . . H13B H 0.2389 0.0520 0.3617 0.067 Uiso 1 1 calc R . . C14 C 0.2306(5) -0.0887(7) 0.3286(3) 0.078(3) Uani 1 1 d . . . H14A H 0.2278 -0.1295 0.3549 0.117 Uiso 1 1 calc R . . H14B H 0.2556 -0.1268 0.3101 0.117 Uiso 1 1 calc R . . H14C H 0.1872 -0.0758 0.3120 0.117 Uiso 1 1 calc R . . C15 C 0.3635(4) -0.4113(6) 0.0656(2) 0.0548(18) Uani 1 1 d . . . H15 H 0.3974 -0.3624 0.0717 0.066 Uiso 1 1 calc R . . C16 C 0.3003(4) -0.3763(7) 0.0492(3) 0.0592(19) Uani 1 1 d . . . H16 H 0.2921 -0.3051 0.0434 0.071 Uiso 1 1 calc R . . C17 C 0.2500(4) -0.4476(7) 0.0416(3) 0.063(2) Uani 1 1 d . . . H17 H 0.2071 -0.4248 0.0316 0.075 Uiso 1 1 calc R . . C18 C 0.2631(3) -0.5556(7) 0.0488(2) 0.0508(17) Uani 1 1 d . . . C19 C 0.2126(4) -0.6319(8) 0.0435(3) 0.068(2) Uani 1 1 d . . . H19 H 0.1691 -0.6108 0.0346 0.081 Uiso 1 1 calc R . . C20 C 0.2265(5) -0.7353(8) 0.0510(3) 0.071(2) Uani 1 1 d . . . H20 H 0.1929 -0.7848 0.0476 0.085 Uiso 1 1 calc R . . C21 C 0.2916(4) -0.7667(7) 0.0637(3) 0.065(2) Uani 1 1 d . . . H21 H 0.3008 -0.8381 0.0678 0.078 Uiso 1 1 calc R . . C22 C 0.3423(4) -0.6968(7) 0.0705(3) 0.0587(19) Uani 1 1 d . . . H22 H 0.3854 -0.7199 0.0794 0.070 Uiso 1 1 calc R . . C23 C 0.3282(4) -0.5890(6) 0.0638(2) 0.0492(17) Uani 1 1 d . . . C24 C 0.4459(4) -0.5424(7) 0.0930(2) 0.0545(18) Uani 1 1 d . . . H24A H 0.4451 -0.6019 0.1129 0.065 Uiso 1 1 calc R . . H24B H 0.4664 -0.4839 0.1108 0.065 Uiso 1 1 calc R . . C25 C 0.4874(4) -0.5708(6) 0.0582(2) 0.0510(17) Uani 1 1 d . . . H25A H 0.4860 -0.5136 0.0368 0.061 Uiso 1 1 calc R . . H25B H 0.4694 -0.6332 0.0419 0.061 Uiso 1 1 calc R . . C26 C 0.5585(3) -0.5916(6) 0.0803(2) 0.0494(17) Uani 1 1 d . . . H26A H 0.5734 -0.5350 0.1013 0.059 Uiso 1 1 calc R . . H26B H 0.5606 -0.6567 0.0973 0.059 Uiso 1 1 calc R . . C27 C 0.6045(4) -0.5997(7) 0.0471(3) 0.061(2) Uani 1 1 d . . . H27A H 0.5896 -0.6557 0.0259 0.073 Uiso 1 1 calc R . . H27B H 0.6032 -0.5342 0.0304 0.073 Uiso 1 1 calc R . . C28 C 0.6742(4) -0.6216(10) 0.0698(3) 0.087(3) Uani 1 1 d . . . H28A H 0.7018 -0.6262 0.0476 0.130 Uiso 1 1 calc R . . H28B H 0.6759 -0.6869 0.0859 0.130 Uiso 1 1 calc R . . H28C H 0.6895 -0.5655 0.0904 0.130 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 I1 0.0585(3) 0.0509(3) 0.0444(2) -0.0005(2) 0.0032(2) -0.0013(2) I2 0.0449(3) 0.0584(3) 0.0505(3) -0.0006(2) 0.00638(19) -0.0061(2) I3 0.0596(3) 0.0706(4) 0.0561(3) 0.0001(2) 0.0096(2) -0.0159(3) I4 0.0664(3) 0.0579(3) 0.0508(3) -0.0004(2) 0.0113(2) -0.0149(2) I5 0.0418(2) 0.0645(3) 0.0564(3) -0.0050(2) 0.0035(2) 0.0030(2) I6 0.0566(3) 0.0499(3) 0.0668(3) 0.0059(2) 0.0170(2) 0.0057(2) Ag1 0.0865(7) 0.0698(6) 0.0568(5) 0.000 0.0095(5) 0.000 Ag2 0.0666(6) 0.0763(7) 0.0681(6) 0.000 0.0076(4) 0.000 Ag3 0.0681(4) 0.0630(4) 0.0704(4) 0.0013(3) 0.0126(3) -0.0048(3) Ag4 0.0784(5) 0.0682(4) 0.0683(4) -0.0116(3) 0.0163(3) -0.0075(3) Ag5 0.0788(5) 0.0584(4) 0.0679(4) 0.0062(3) 0.0126(3) 0.0003(3) N1 0.056(4) 0.049(3) 0.041(3) 0.001(3) 0.005(3) 0.011(3) N2 0.045(3) 0.060(4) 0.039(3) 0.005(3) 0.006(2) -0.002(3) C1 0.052(4) 0.069(5) 0.050(4) -0.001(4) 0.011(3) 0.013(4) C2 0.051(4) 0.086(6) 0.050(4) 0.000(4) 0.011(3) -0.005(4) C3 0.055(4) 0.059(5) 0.049(4) 0.011(4) 0.001(3) -0.005(4) C4 0.053(4) 0.047(4) 0.039(3) 0.008(3) 0.004(3) 0.000(3) C5 0.077(6) 0.047(4) 0.060(5) -0.004(4) 0.002(4) 0.015(4) C6 0.077(6) 0.081(7) 0.054(5) -0.007(4) 0.001(4) 0.025(5) C7 0.052(5) 0.084(6) 0.053(4) 0.009(4) 0.009(3) 0.008(4) C8 0.055(4) 0.063(5) 0.042(4) 0.011(3) 0.006(3) -0.002(4) C9 0.048(4) 0.042(4) 0.030(3) 0.007(3) 0.002(3) 0.006(3) C10 0.081(6) 0.043(4) 0.050(4) -0.002(3) 0.009(4) 0.003(4) C11 0.075(5) 0.048(4) 0.044(4) -0.001(3) -0.001(4) 0.006(4) C12 0.056(4) 0.040(4) 0.045(4) -0.004(3) 0.005(3) 0.008(3) C13 0.074(5) 0.056(5) 0.039(4) -0.005(3) 0.015(3) 0.003(4) C14 0.112(8) 0.069(6) 0.054(5) -0.007(4) 0.020(5) -0.020(5) C15 0.065(5) 0.059(5) 0.041(4) 0.005(3) 0.012(3) 0.003(4) C16 0.067(5) 0.058(5) 0.054(4) 0.005(4) 0.014(4) 0.008(4) C17 0.055(5) 0.082(6) 0.050(4) 0.009(4) 0.007(3) 0.016(4) C18 0.045(4) 0.073(5) 0.035(3) -0.003(3) 0.009(3) -0.005(3) C19 0.052(5) 0.089(7) 0.062(5) -0.017(5) 0.010(4) -0.002(4) C20 0.073(6) 0.078(7) 0.064(5) -0.017(5) 0.018(4) -0.021(5) C21 0.081(6) 0.063(5) 0.055(5) -0.003(4) 0.019(4) -0.002(4) C22 0.056(5) 0.063(5) 0.056(4) -0.002(4) 0.005(4) 0.004(4) C23 0.050(4) 0.061(5) 0.036(3) 0.004(3) 0.006(3) 0.003(3) C24 0.050(4) 0.072(5) 0.040(4) 0.000(3) 0.002(3) -0.003(4) C25 0.053(4) 0.056(5) 0.042(4) 0.001(3) 0.004(3) 0.002(3) C26 0.052(4) 0.053(4) 0.041(4) -0.001(3) 0.003(3) 0.003(3) C27 0.046(4) 0.085(6) 0.052(4) 0.000(4) 0.011(3) 0.002(4) C28 0.042(4) 0.157(10) 0.061(5) 0.006(6) 0.007(4) 0.023(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 I1 Ag4 2.8093(10) . ? I1 Ag1 2.8496(9) . ? I2 Ag1 2.8887(9) . ? I2 Ag2 2.9180(9) . ? I2 Ag3 2.9362(9) . ? I2 Ag4 3.0399(10) . ? I3 Ag2 2.8014(8) . ? I3 Ag3 2.8026(9) . ? I4 Ag4 2.8436(10) . ? I4 Ag5 2.8541(11) 5_655 ? I4 Ag5 2.8773(10) . ? I5 Ag4 2.8706(9) . ? I5 Ag3 2.9259(9) . ? I5 Ag5 2.9713(10) . ? I6 Ag5 2.8003(10) . ? I6 Ag3 2.8299(10) . ? Ag1 I1 2.8496(9) 2_655 ? Ag1 I2 2.8887(9) 2_655 ? Ag2 I3 2.8014(8) 2_655 ? Ag2 I2 2.9180(9) 2_655 ? Ag3 Ag4 3.0198(12) . ? Ag4 Ag5 3.3091(12) . ? Ag5 I4 2.8541(11) 5_655 ? Ag5 Ag5 3.1917(15) 5_655 ? N1 C1 1.335(10) . ? N1 C9 1.373(9) . ? N1 C10 1.484(10) . ? N2 C15 1.331(10) . ? N2 C23 1.388(9) . ? N2 C24 1.489(9) . ? C1 C2 1.388(12) . ? C1 H1 0.9300 . ? C2 C3 1.341(12) . ? C2 H2 0.9300 . ? C3 C4 1.410(10) . ? C3 H3 0.9300 . ? C4 C5 1.409(11) . ? C4 C9 1.411(10) . ? C5 C6 1.357(13) . ? C5 H5 0.9300 . ? C6 C7 1.376(13) . ? C6 H6 0.9300 . ? C7 C8 1.385(11) . ? C7 H7 0.9300 . ? C8 C9 1.411(10) . ? C8 H8 0.9300 . ? C10 C11 1.520(10) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.526(10) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.510(10) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.507(11) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.385(11) . ? C15 H15 0.9300 . ? C16 C17 1.367(12) . ? C16 H16 0.9300 . ? C17 C18 1.406(11) . ? C17 H17 0.9300 . ? C18 C23 1.406(10) . ? C18 C19 1.412(11) . ? C19 C20 1.353(13) . ? C19 H19 0.9300 . ? C20 C21 1.389(12) . ? C20 H20 0.9300 . ? C21 C22 1.360(11) . ? C21 H21 0.9300 . ? C22 C23 1.407(11) . ? C22 H22 0.9300 . ? C24 C25 1.520(10) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.524(10) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.511(10) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.506(10) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 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 Ag4 I1 Ag1 82.40(3) . . ? Ag1 I2 Ag2 73.15(3) . . ? Ag1 I2 Ag3 106.85(3) . . ? Ag2 I2 Ag3 71.77(2) . . ? Ag1 I2 Ag4 77.87(3) . . ? Ag2 I2 Ag4 112.47(3) . . ? Ag3 I2 Ag4 60.67(3) . . ? Ag2 I3 Ag3 75.51(3) . . ? Ag4 I4 Ag5 123.00(3) . 5_655 ? Ag4 I4 Ag5 70.68(3) . . ? Ag5 I4 Ag5 67.68(3) 5_655 . ? Ag4 I5 Ag3 62.78(3) . . ? Ag4 I5 Ag5 68.98(3) . . ? Ag3 I5 Ag5 70.10(3) . . ? Ag5 I6 Ag3 73.96(3) . . ? I1 Ag1 I1 101.64(4) 2_655 . ? I1 Ag1 I2 99.40(2) 2_655 2_655 ? I1 Ag1 I2 125.640(19) . 2_655 ? I1 Ag1 I2 125.640(19) 2_655 . ? I1 Ag1 I2 99.40(2) . . ? I2 Ag1 I2 107.63(4) 2_655 . ? I3 Ag2 I3 118.60(5) . 2_655 ? I3 Ag2 I2 109.16(2) . 2_655 ? I3 Ag2 I2 106.60(2) 2_655 2_655 ? I3 Ag2 I2 106.60(2) . . ? I3 Ag2 I2 109.16(2) 2_655 . ? I2 Ag2 I2 106.07(4) 2_655 . ? I3 Ag3 I6 120.09(3) . . ? I3 Ag3 I5 107.00(3) . . ? I6 Ag3 I5 102.51(3) . . ? I3 Ag3 I2 106.08(3) . . ? I6 Ag3 I2 104.01(3) . . ? I5 Ag3 I2 117.92(3) . . ? I3 Ag3 Ag4 134.00(3) . . ? I6 Ag3 Ag4 105.86(3) . . ? I5 Ag3 Ag4 57.71(2) . . ? I2 Ag3 Ag4 61.36(2) . . ? I1 Ag4 I4 119.96(3) . . ? I1 Ag4 I5 112.68(3) . . ? I4 Ag4 I5 105.56(3) . . ? I1 Ag4 Ag3 128.38(3) . . ? I4 Ag4 Ag3 110.52(3) . . ? I5 Ag4 Ag3 59.50(2) . . ? I1 Ag4 I2 96.79(3) . . ? I4 Ag4 I2 105.69(3) . . ? I5 Ag4 I2 116.35(3) . . ? Ag3 Ag4 I2 57.96(2) . . ? I1 Ag4 Ag5 159.51(3) . . ? I4 Ag4 Ag5 55.14(2) . . ? I5 Ag4 Ag5 56.95(2) . . ? Ag3 Ag4 Ag5 64.52(2) . . ? I2 Ag4 Ag5 103.68(3) . . ? I6 Ag5 I4 116.56(3) . 5_655 ? I6 Ag5 I4 115.09(3) . . ? I4 Ag5 I4 112.32(3) 5_655 . ? I6 Ag5 I5 102.09(3) . . ? I4 Ag5 I5 106.50(3) 5_655 . ? I4 Ag5 I5 102.15(3) . . ? I6 Ag5 Ag5 141.46(4) . 5_655 ? I4 Ag5 Ag5 56.50(3) 5_655 5_655 ? I4 Ag5 Ag5 55.82(3) . 5_655 ? I5 Ag5 Ag5 116.34(4) . 5_655 ? I6 Ag5 Ag4 99.34(3) . . ? I4 Ag5 Ag4 142.96(3) 5_655 . ? I4 Ag5 Ag4 54.19(2) . . ? I5 Ag5 Ag4 54.07(2) . . ? Ag5 Ag5 Ag4 100.74(4) 5_655 . ? C1 N1 C9 120.2(7) . . ? C1 N1 C10 119.1(7) . . ? C9 N1 C10 120.6(6) . . ? C15 N2 C23 121.0(6) . . ? C15 N2 C24 117.9(6) . . ? C23 N2 C24 121.0(6) . . ? N1 C1 C2 121.8(8) . . ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 . . ? C3 C2 C1 120.4(8) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C2 C3 C4 119.2(8) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C5 C4 C3 120.8(7) . . ? C5 C4 C9 119.7(7) . . ? C3 C4 C9 119.5(7) . . ? C6 C5 C4 119.1(8) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C5 C6 C7 121.8(9) . . ? C5 C6 H6 119.1 . . ? C7 C6 H6 119.1 . . ? C6 C7 C8 121.3(8) . . ? C6 C7 H7 119.4 . . ? C8 C7 H7 119.4 . . ? C7 C8 C9 118.3(8) . . ? C7 C8 H8 120.9 . . ? C9 C8 H8 120.9 . . ? N1 C9 C4 118.9(6) . . ? N1 C9 C8 121.3(7) . . ? C4 C9 C8 119.8(7) . . ? N1 C10 C11 113.1(6) . . ? N1 C10 H10A 109.0 . . ? C11 C10 H10A 109.0 . . ? N1 C10 H10B 109.0 . . ? C11 C10 H10B 109.0 . . ? H10A C10 H10B 107.8 . . ? C10 C11 C12 110.0(6) . . ? C10 C11 H11A 109.7 . . ? C12 C11 H11A 109.7 . . ? C10 C11 H11B 109.7 . . ? C12 C11 H11B 109.7 . . ? H11A C11 H11B 108.2 . . ? C13 C12 C11 113.0(6) . . ? C13 C12 H12A 109.0 . . ? C11 C12 H12A 109.0 . . ? C13 C12 H12B 109.0 . . ? C11 C12 H12B 109.0 . . ? H12A C12 H12B 107.8 . . ? C14 C13 C12 113.0(6) . . ? C14 C13 H13A 109.0 . . ? C12 C13 H13A 109.0 . . ? C14 C13 H13B 109.0 . . ? C12 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 C16 122.0(8) . . ? N2 C15 H15 119.0 . . ? C16 C15 H15 119.0 . . ? C17 C16 C15 119.2(8) . . ? C17 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? C16 C17 C18 120.0(8) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C23 119.3(7) . . ? C17 C18 C19 122.2(8) . . ? C23 C18 C19 118.4(8) . . ? C20 C19 C18 121.0(8) . . ? C20 C19 H19 119.5 . . ? C18 C19 H19 119.5 . . ? C19 C20 C21 119.4(8) . . ? C19 C20 H20 120.3 . . ? C21 C20 H20 120.3 . . ? C22 C21 C20 122.5(9) . . ? C22 C21 H21 118.8 . . ? C20 C21 H21 118.8 . . ? C21 C22 C23 118.6(8) . . ? C21 C22 H22 120.7 . . ? C23 C22 H22 120.7 . . ? N2 C23 C18 118.4(7) . . ? N2 C23 C22 121.5(7) . . ? C18 C23 C22 120.1(7) . . ? N2 C24 C25 113.3(6) . . ? N2 C24 H24A 108.9 . . ? C25 C24 H24A 108.9 . . ? N2 C24 H24B 108.9 . . ? C25 C24 H24B 108.9 . . ? H24A C24 H24B 107.7 . . ? C24 C25 C26 111.0(6) . . ? C24 C25 H25A 109.4 . . ? C26 C25 H25A 109.4 . . ? C24 C25 H25B 109.4 . . ? C26 C25 H25B 109.4 . . ? H25A C25 H25B 108.0 . . ? C27 C26 C25 113.1(6) . . ? C27 C26 H26A 109.0 . . ? C25 C26 H26A 109.0 . . ? C27 C26 H26B 109.0 . . ? C25 C26 H26B 109.0 . . ? H26A C26 H26B 107.8 . . ? C28 C27 C26 112.0(7) . . ? C28 C27 H27A 109.2 . . ? C26 C27 H27A 109.2 . . ? C28 C27 H27B 109.2 . . ? C26 C27 H27B 109.2 . . ? H27A C27 H27B 107.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.368 _refine_diff_density_min -1.172 _refine_diff_density_rms 0.137 # Attachment 'revised_cif_file_of_2.cif' data_lihh _database_code_depnum_ccdc_archive 'CCDC 687672' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H14 N, Ag2 I3' _chemical_formula_sum 'C12 H14 Ag2 I3 N' _chemical_formula_weight 768.68 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' I I -0.4742 1.8119 '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 _symmetry_space_group_name_Hall -P2ybc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.5975(8) _cell_length_b 7.0383(5) _cell_length_c 23.5894(18) _cell_angle_alpha 90.00 _cell_angle_beta 98.959(3) _cell_angle_gamma 90.00 _cell_volume 1738.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 18 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.938 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 7.566 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.149 _exptl_absorpt_correction_T_max 0.220 _exptl_absorpt_process_details 'TEXRAY software (Molecular Structure Corporation, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotor target' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Weissenberg IP' _diffrn_measurement_method 'scintillation counter' _diffrn_detector_area_resol_mean None _diffrn_standards_number None _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 12623 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.0348 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.81 _diffrn_reflns_theta_max 27.48 _reflns_number_total 3970 _reflns_number_gt 2929 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'TEXRAY software (Molecular Structure Corporation, 1999)' _computing_cell_refinement 'TEXRAY software' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material "SHELXL-97/2 (Sheldrick,1997)')" _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00212(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3970 _refine_ls_number_parameters 164 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1226 _refine_ls_wR_factor_gt 0.1096 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.085 _refine_ls_shift/su_max 0.036 _refine_ls_shift/su_mean 0.002 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 I1 I 0.32897(4) 0.72639(7) 0.240529(19) 0.04207(16) Uani 1 1 d . . . I2 I 0.66183(4) 0.72573(7) 0.12907(2) 0.04899(17) Uani 1 1 d . . . I3 I 0.35313(4) 0.22573(7) 0.11804(2) 0.05369(18) Uani 1 1 d . . . Ag1 Ag 0.50381(6) 0.49547(10) 0.18507(3) 0.0605(2) Uani 1 1 d . . . Ag2 Ag 0.50376(6) 0.95579(10) 0.18505(3) 0.0601(2) Uani 1 1 d . . . N1 N 0.8366(6) 1.2191(8) 0.0791(2) 0.0477(14) Uani 1 1 d . . . C1 C 0.7116(7) 1.2282(9) 0.0766(3) 0.0513(18) Uani 1 1 d . . . H1 H 0.6777 1.2183 0.1106 0.062 Uiso 1 1 calc R . . C2 C 0.6301(8) 1.2513(11) 0.0267(4) 0.066(2) Uani 1 1 d . . . H2 H 0.5424 1.2575 0.0265 0.079 Uiso 1 1 calc R . . C3 C 0.6803(8) 1.2657(10) -0.0243(4) 0.061(2) Uani 1 1 d . . . H3 H 0.6263 1.2793 -0.0591 0.074 Uiso 1 1 calc R . . C4 C 0.8128(6) 1.2593(8) -0.0226(3) 0.0398(14) Uani 1 1 d . . . C5 C 0.8699(8) 1.2746(9) -0.0723(3) 0.0521(18) Uani 1 1 d . . . H5 H 0.8185 1.2883 -0.1078 0.063 Uiso 1 1 calc R . . C6 C 0.9981(8) 1.2697(8) -0.0694(3) 0.0504(19) Uani 1 1 d . . . H6 H 1.0335 1.2800 -0.1030 0.060 Uiso 1 1 calc R . . C7 C 1.0781(8) 1.2497(9) -0.0174(4) 0.057(2) Uani 1 1 d . . . H7 H 1.1663 1.2484 -0.0160 0.068 Uiso 1 1 calc R . . C8 C 1.0253(7) 1.2317(9) 0.0323(3) 0.0491(17) Uani 1 1 d . . . H8 H 1.0785 1.2164 0.0673 0.059 Uiso 1 1 calc R . . C9 C 0.8941(6) 1.2360(8) 0.0306(3) 0.0380(14) Uani 1 1 d . . . C10 C 0.9182(9) 1.1510(13) 0.1378(4) 0.077(3) Uani 1 1 d D . . H10A H 0.8639 1.0882 0.1616 0.092 Uiso 1 1 calc R . . H10B H 0.9844 1.0631 0.1306 0.092 Uiso 1 1 calc R . . C11 C 0.9770(9) 1.3298(12) 0.1672(4) 0.072(2) Uani 1 1 d D . . H11A H 0.9117 1.4171 0.1758 0.086 Uiso 1 1 calc R . . H11B H 1.0313 1.3941 0.1438 0.086 Uiso 1 1 calc R . . C12 C 1.0580(10) 1.2463(12) 0.2244(4) 0.079(3) Uani 1 1 d . . . H12A H 1.0999 1.3485 0.2469 0.118 Uiso 1 1 calc R . . H12B H 1.1208 1.1592 0.2146 0.118 Uiso 1 1 calc R . . H12C H 1.0021 1.1811 0.2462 0.118 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 I1 0.0377(3) 0.0464(3) 0.0424(3) 0.00020(18) 0.00725(18) -0.00066(16) I2 0.0410(3) 0.0453(3) 0.0634(3) -0.0010(2) 0.0168(2) -0.00054(18) I3 0.0374(3) 0.0550(3) 0.0650(3) -0.0001(2) -0.0034(2) 0.00018(19) Ag1 0.0639(4) 0.0568(4) 0.0627(4) 0.0013(3) 0.0155(3) -0.0031(3) Ag2 0.0629(4) 0.0569(4) 0.0628(4) -0.0003(3) 0.0170(3) 0.0036(3) N1 0.040(3) 0.066(4) 0.037(3) 0.000(3) 0.006(2) -0.002(3) C1 0.051(4) 0.054(5) 0.055(4) -0.005(3) 0.025(3) -0.005(3) C2 0.031(4) 0.086(7) 0.080(6) -0.013(4) 0.006(4) 0.000(3) C3 0.046(4) 0.067(6) 0.066(5) -0.001(4) -0.007(4) 0.005(3) C4 0.042(4) 0.031(4) 0.044(3) -0.002(3) 0.000(3) 0.000(2) C5 0.073(5) 0.042(4) 0.041(4) 0.001(3) 0.004(3) -0.002(3) C6 0.075(6) 0.039(4) 0.040(4) -0.001(3) 0.019(4) 0.001(3) C7 0.049(4) 0.054(5) 0.070(5) -0.005(4) 0.019(4) -0.001(3) C8 0.038(4) 0.066(5) 0.042(4) -0.003(3) 0.000(3) 0.005(3) C9 0.037(3) 0.040(4) 0.038(3) -0.003(3) 0.007(3) 0.002(2) C10 0.098(7) 0.073(6) 0.068(6) -0.004(5) 0.036(5) -0.011(5) C11 0.091(7) 0.054(5) 0.076(6) 0.002(5) 0.031(5) -0.004(5) C12 0.076(6) 0.113(9) 0.043(4) 0.006(4) -0.006(4) -0.008(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 I1 Ag2 2.9166(7) . ? I1 Ag1 2.9226(8) . ? I1 Ag1 2.9731(8) 2_655 ? I1 Ag2 2.9803(8) 2_645 ? I2 Ag2 2.8037(7) . ? I2 Ag1 2.8044(7) . ? I3 Ag1 2.8050(8) . ? I3 Ag2 2.8055(8) 1_545 ? Ag1 I1 2.9731(8) 2_645 ? Ag1 Ag2 3.0901(9) 2_645 ? Ag1 Ag2 3.2399(11) . ? Ag2 I3 2.8055(8) 1_565 ? Ag2 I1 2.9803(8) 2_655 ? Ag2 Ag1 3.0901(9) 2_655 ? N1 C1 1.318(9) . ? N1 C9 1.384(8) . ? N1 C10 1.588(11) . ? C1 C2 1.358(12) . ? C1 H1 0.9300 . ? C2 C3 1.392(13) . ? C2 H2 0.9300 . ? C3 C4 1.399(10) . ? C3 H3 0.9300 . ? C4 C5 1.405(10) . ? C4 C9 1.416(9) . ? C5 C6 1.351(11) . ? C5 H5 0.9300 . ? C6 C7 1.385(11) . ? C6 H6 0.9300 . ? C7 C8 1.382(11) . ? C7 H7 0.9300 . ? C8 C9 1.385(9) . ? C8 H8 0.9300 . ? C10 C11 1.522(11) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.595(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 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 Ag2 I1 Ag1 67.40(2) . . ? Ag2 I1 Ag1 63.283(19) . 2_655 ? Ag1 I1 Ag1 104.913(17) . 2_655 ? Ag2 I1 Ag2 104.894(17) . 2_645 ? Ag1 I1 Ag2 63.124(19) . 2_645 ? Ag1 I1 Ag2 79.29(2) 2_655 2_645 ? Ag2 I2 Ag1 70.58(2) . . ? Ag1 I3 Ag2 85.22(2) . 1_545 ? I2 Ag1 I3 117.06(3) . . ? I2 Ag1 I1 110.87(3) . . ? I3 Ag1 I1 106.49(2) . . ? I2 Ag1 I1 107.54(2) . 2_645 ? I3 Ag1 I1 97.83(2) . 2_645 ? I1 Ag1 I1 116.82(2) . 2_645 ? I2 Ag1 Ag2 128.97(3) . 2_645 ? I3 Ag1 Ag2 113.41(3) . 2_645 ? I1 Ag1 Ag2 59.350(19) . 2_645 ? I1 Ag1 Ag2 57.467(19) 2_645 2_645 ? I2 Ag1 Ag2 54.700(18) . . ? I3 Ag1 Ag2 132.59(3) . . ? I1 Ag1 Ag2 56.211(17) . . ? I1 Ag1 Ag2 129.58(2) 2_645 . ? Ag2 Ag1 Ag2 95.19(2) 2_645 . ? I2 Ag2 I3 117.06(2) . 1_565 ? I2 Ag2 I1 111.07(3) . . ? I3 Ag2 I1 106.40(2) 1_565 . ? I2 Ag2 I1 107.60(2) . 2_655 ? I3 Ag2 I1 97.65(2) 1_565 2_655 ? I1 Ag2 I1 116.78(2) . 2_655 ? I2 Ag2 Ag1 128.97(3) . 2_655 ? I3 Ag2 Ag1 113.40(3) 1_565 2_655 ? I1 Ag2 Ag1 59.250(19) . 2_655 ? I1 Ag2 Ag1 57.526(19) 2_655 2_655 ? I2 Ag2 Ag1 54.720(17) . . ? I3 Ag2 Ag1 132.64(3) 1_565 . ? I1 Ag2 Ag1 56.388(17) . . ? I1 Ag2 Ag1 129.71(2) 2_655 . ? Ag1 Ag2 Ag1 95.18(2) 2_655 . ? C1 N1 C9 121.9(6) . . ? C1 N1 C10 117.4(6) . . ? C9 N1 C10 119.8(6) . . ? N1 C1 C2 122.9(7) . . ? N1 C1 H1 118.6 . . ? C2 C1 H1 118.6 . . ? C1 C2 C3 118.8(8) . . ? C1 C2 H2 120.6 . . ? C3 C2 H2 120.6 . . ? C2 C3 C4 119.3(8) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C3 C4 C5 122.2(7) . . ? C3 C4 C9 119.9(7) . . ? C5 C4 C9 117.8(7) . . ? C6 C5 C4 121.0(7) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C7 121.4(7) . . ? C5 C6 H6 119.3 . . ? C7 C6 H6 119.3 . . ? C8 C7 C6 119.2(8) . . ? C8 C7 H7 120.4 . . ? C6 C7 H7 120.4 . . ? C7 C8 C9 120.7(7) . . ? C7 C8 H8 119.7 . . ? C9 C8 H8 119.7 . . ? N1 C9 C8 122.9(6) . . ? N1 C9 C4 117.2(6) . . ? C8 C9 C4 119.9(6) . . ? C11 C10 N1 106.0(7) . . ? C11 C10 H10A 110.5 . . ? N1 C10 H10A 110.5 . . ? C11 C10 H10B 110.5 . . ? N1 C10 H10B 110.5 . . ? H10A C10 H10B 108.7 . . ? C10 C11 C12 102.1(7) . . ? C10 C11 H11A 111.4 . . ? C12 C11 H11A 111.4 . . ? C10 C11 H11B 111.4 . . ? C12 C11 H11B 111.4 . . ? H11A C11 H11B 109.2 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.232 _refine_diff_density_min -1.109 _refine_diff_density_rms 0.210 # Attachment '1.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 696808' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C14 H18 N), 0.5(Ag2 I10)' _chemical_formula_sum 'C28 H36 Ag I5 N2' _chemical_formula_weight 1142.96 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4611(12) _cell_length_b 12.2477(14) _cell_length_c 15.6559(14) _cell_angle_alpha 96.627(2) _cell_angle_beta 101.964(2) _cell_angle_gamma 113.395(4) _cell_volume 1756.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 18 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.161 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1060 _exptl_absorpt_coefficient_mu 4.986 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.25 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details 'TEXRAY software (Molecular Structure Corporation, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotor target' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Weissenberg IP' _diffrn_measurement_method 'scintillation counter' _diffrn_detector_area_resol_mean None _diffrn_standards_number None _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 13577 _diffrn_reflns_av_R_equivalents 0.0252 _diffrn_reflns_av_sigmaI/netI 0.0395 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.46 _diffrn_reflns_theta_max 27.48 _reflns_number_total 7924 _reflns_number_gt 5726 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'TEXRAY software (Molecular Structure Corporation, 1999)' _computing_cell_refinement 'TEXRAY software' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material "SHELXL-97/2 (Sheldrick,1997)')" _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7924 _refine_ls_number_parameters 329 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0554 _refine_ls_R_factor_gt 0.0389 _refine_ls_wR_factor_ref 0.1038 _refine_ls_wR_factor_gt 0.0971 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.022 _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 0.50571(5) 0.06807(5) 0.42305(4) 0.06438(15) Uani 1 1 d . . . I1 I 0.26189(4) -0.01379(4) 0.49354(3) 0.05610(12) Uani 1 1 d . . . I2 I 0.59974(3) 0.29778(3) 0.38591(2) 0.04372(10) Uani 1 1 d . . . I3 I 0.39925(4) -0.08931(3) 0.23791(3) 0.05873(12) Uani 1 1 d . . . I4 I 0.09590(5) -0.27286(4) 0.12944(3) 0.05743(12) Uani 1 1 d . . . I5 I -0.18193(5) -0.44960(5) 0.02578(3) 0.07393(15) Uani 1 1 d . . . N1 N 0.7163(4) 0.4154(4) 0.6280(3) 0.0391(9) Uani 1 1 d . . . N2 N 0.9033(5) 0.8837(4) 0.7775(3) 0.0463(10) Uani 1 1 d . . . C1 C 0.7918(6) 0.3508(5) 0.6393(4) 0.0510(13) Uani 1 1 d . . . H1 H 0.7479 0.2741 0.6515 0.061 Uiso 1 1 calc R . . C2 C 0.9316(6) 0.3916(6) 0.6339(4) 0.0559(15) Uani 1 1 d . . . H2 H 0.9830 0.3455 0.6451 0.067 Uiso 1 1 calc R . . C3 C 0.9932(6) 0.5005(6) 0.6118(4) 0.0523(14) Uani 1 1 d . . . H3 H 1.0877 0.5291 0.6072 0.063 Uiso 1 1 calc R . . C4 C 0.9165(5) 0.5706(5) 0.5956(3) 0.0404(11) Uani 1 1 d . . . C5 C 0.9742(6) 0.6824(5) 0.5681(4) 0.0503(13) Uani 1 1 d . . . H5 H 1.0670 0.7118 0.5606 0.060 Uiso 1 1 calc R . . C6 C 0.8951(6) 0.7470(5) 0.5526(4) 0.0537(14) Uani 1 1 d . . . H6 H 0.9332 0.8195 0.5336 0.064 Uiso 1 1 calc R . . C7 C 0.7559(6) 0.7040(5) 0.5652(4) 0.0512(13) Uani 1 1 d . . . H7 H 0.7034 0.7496 0.5556 0.061 Uiso 1 1 calc R . . C8 C 0.6960(5) 0.5966(5) 0.5914(3) 0.0415(12) Uani 1 1 d . . . H8 H 0.6039 0.5696 0.5997 0.050 Uiso 1 1 calc R . . C9 C 0.7746(5) 0.5275(4) 0.6054(3) 0.0370(11) Uani 1 1 d . . . C10 C 0.5672(5) 0.3621(5) 0.6383(4) 0.0453(12) Uani 1 1 d . . . H10A H 0.5273 0.2738 0.6227 0.054 Uiso 1 1 calc R . . H10B H 0.5062 0.3870 0.5974 0.054 Uiso 1 1 calc R . . C11 C 0.5661(6) 0.4021(5) 0.7326(4) 0.0502(13) Uani 1 1 d . . . H11A H 0.5928 0.4889 0.7450 0.060 Uiso 1 1 calc R . . H11B H 0.6379 0.3880 0.7739 0.060 Uiso 1 1 calc R . . C12 C 0.4176(6) 0.3341(6) 0.7480(4) 0.0568(15) Uani 1 1 d . . . H12 H 0.3812 0.2478 0.7196 0.068 Uiso 1 1 calc R . . C13 C 0.3089(7) 0.3774(8) 0.7057(5) 0.081(2) Uani 1 1 d . . . H13A H 0.2205 0.3377 0.7218 0.122 Uiso 1 1 calc R . . H13B H 0.2897 0.3581 0.6418 0.122 Uiso 1 1 calc R . . H13C H 0.3470 0.4641 0.7265 0.122 Uiso 1 1 calc R . . C14 C 0.4309(9) 0.3420(9) 0.8462(5) 0.093(3) Uani 1 1 d . . . H14A H 0.4603 0.4249 0.8754 0.139 Uiso 1 1 calc R . . H14B H 0.5020 0.3151 0.8717 0.139 Uiso 1 1 calc R . . H14C H 0.3389 0.2910 0.8541 0.139 Uiso 1 1 calc R . . C15 C 0.9382(8) 0.9777(6) 0.7375(4) 0.0641(17) Uani 1 1 d . . . H15 H 0.8742 1.0129 0.7255 0.077 Uiso 1 1 calc R . . C16 C 1.0636(8) 1.0242(6) 0.7134(5) 0.0708(19) Uani 1 1 d . . . H16 H 1.0855 1.0907 0.6865 0.085 Uiso 1 1 calc R . . C17 C 1.1571(7) 0.9718(7) 0.7293(4) 0.0681(18) Uani 1 1 d . . . H17 H 1.2430 1.0026 0.7129 0.082 Uiso 1 1 calc R . . C18 C 1.1245(6) 0.8716(5) 0.7704(4) 0.0490(13) Uani 1 1 d D . . C19 C 1.2149(7) 0.8127(7) 0.7853(4) 0.0699(19) Uani 1 1 d D . . H19 H 1.3014 0.8415 0.7695 0.084 Uiso 1 1 calc R . . C20 C 1.1771(8) 0.7125(8) 0.8232(5) 0.079(2) Uani 1 1 d D . . H20 H 1.2359 0.6720 0.8313 0.095 Uiso 1 1 calc R . . C21 C 1.0476(8) 0.6720(7) 0.8496(5) 0.0708(19) Uani 1 1 d . . . H21 H 1.0233 0.6058 0.8769 0.085 Uiso 1 1 calc R . . C22 C 0.9586(6) 0.7271(6) 0.8362(4) 0.0557(15) Uani 1 1 d . . . H22 H 0.8741 0.6992 0.8543 0.067 Uiso 1 1 calc R . . C23 C 0.9933(5) 0.8257(5) 0.7952(4) 0.0448(12) Uani 1 1 d . . . C24 C 0.7654(6) 0.8434(6) 0.8041(4) 0.0539(14) Uani 1 1 d . . . H24A H 0.7200 0.7551 0.7939 0.065 Uiso 1 1 calc R . . H24B H 0.6995 0.8676 0.7667 0.065 Uiso 1 1 calc R . . C25 C 0.7896(6) 0.8967(6) 0.9010(4) 0.0534(14) Uani 1 1 d . . . H25A H 0.8421 0.9848 0.9125 0.064 Uiso 1 1 calc R . . H25B H 0.8486 0.8669 0.9386 0.064 Uiso 1 1 calc R . . C26 C 0.6464(8) 0.8634(6) 0.9254(4) 0.0697(18) Uani 1 1 d D . . H26 H 0.5853 0.8902 0.8852 0.084 Uiso 1 1 calc R . . C27 C 0.5644(8) 0.7274(7) 0.9181(5) 0.085(2) Uani 1 1 d D . . H27A H 0.5262 0.6860 0.8561 0.128 Uiso 1 1 calc R . . H27B H 0.4861 0.7126 0.9449 0.128 Uiso 1 1 calc R . . H27C H 0.6290 0.6975 0.9485 0.128 Uiso 1 1 calc R . . C28 C 0.6815(12) 0.9323(10) 1.0204(6) 0.139(5) Uani 1 1 d D . . H28A H 0.5931 0.9197 1.0355 0.209 Uiso 1 1 calc R . . H28B H 0.7375 1.0177 1.0251 0.209 Uiso 1 1 calc R . . H28C H 0.7363 0.9030 1.0608 0.209 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 0.0623(3) 0.0548(3) 0.0838(4) 0.0311(3) 0.0259(3) 0.0261(2) I1 0.0473(2) 0.0574(2) 0.0754(3) 0.0337(2) 0.02372(19) 0.02590(18) I2 0.03631(18) 0.03602(18) 0.0566(2) 0.01137(16) 0.01285(15) 0.01316(14) I3 0.0646(3) 0.0405(2) 0.0653(3) 0.01210(19) 0.0125(2) 0.01961(19) I4 0.0731(3) 0.0476(2) 0.0570(2) 0.01252(19) 0.0162(2) 0.0322(2) I5 0.0609(3) 0.0682(3) 0.0883(3) 0.0196(3) 0.0102(2) 0.0282(2) N1 0.036(2) 0.035(2) 0.041(2) 0.0092(19) 0.0101(18) 0.0103(18) N2 0.045(2) 0.043(2) 0.048(3) 0.009(2) 0.005(2) 0.020(2) C1 0.056(3) 0.039(3) 0.062(4) 0.020(3) 0.017(3) 0.021(3) C2 0.052(3) 0.055(4) 0.074(4) 0.019(3) 0.020(3) 0.034(3) C3 0.036(3) 0.056(4) 0.068(4) 0.010(3) 0.015(3) 0.025(3) C4 0.035(3) 0.035(3) 0.046(3) 0.004(2) 0.011(2) 0.011(2) C5 0.045(3) 0.044(3) 0.055(3) 0.010(3) 0.018(3) 0.011(3) C6 0.057(3) 0.041(3) 0.059(4) 0.014(3) 0.018(3) 0.014(3) C7 0.053(3) 0.044(3) 0.055(3) 0.013(3) 0.007(3) 0.022(3) C8 0.036(3) 0.042(3) 0.051(3) 0.008(2) 0.011(2) 0.022(2) C9 0.034(2) 0.034(2) 0.038(3) 0.007(2) 0.007(2) 0.011(2) C10 0.035(3) 0.036(3) 0.056(3) 0.012(2) 0.014(2) 0.005(2) C11 0.039(3) 0.050(3) 0.056(3) 0.012(3) 0.016(2) 0.013(2) C12 0.051(3) 0.049(3) 0.074(4) 0.019(3) 0.032(3) 0.016(3) C13 0.048(4) 0.098(6) 0.110(6) 0.043(5) 0.029(4) 0.034(4) C14 0.094(6) 0.114(7) 0.091(5) 0.046(5) 0.053(5) 0.045(5) C15 0.088(5) 0.048(4) 0.058(4) 0.014(3) 0.011(3) 0.036(4) C16 0.086(5) 0.052(4) 0.071(4) 0.028(3) 0.031(4) 0.019(4) C17 0.055(4) 0.068(4) 0.067(4) 0.011(4) 0.020(3) 0.011(3) C18 0.043(3) 0.053(3) 0.044(3) 0.005(3) 0.012(2) 0.015(3) C19 0.046(3) 0.097(6) 0.068(4) 0.013(4) 0.014(3) 0.035(4) C20 0.071(5) 0.102(6) 0.083(5) 0.013(5) 0.011(4) 0.062(5) C21 0.085(5) 0.071(5) 0.076(5) 0.027(4) 0.018(4) 0.053(4) C22 0.052(3) 0.063(4) 0.062(4) 0.023(3) 0.016(3) 0.032(3) C23 0.043(3) 0.041(3) 0.048(3) 0.007(2) 0.010(2) 0.018(2) C24 0.045(3) 0.054(3) 0.061(4) 0.002(3) 0.007(3) 0.026(3) C25 0.057(3) 0.048(3) 0.047(3) 0.003(3) 0.011(3) 0.019(3) C26 0.085(5) 0.076(5) 0.064(4) 0.027(4) 0.028(4) 0.043(4) C27 0.073(5) 0.091(6) 0.094(6) 0.040(5) 0.025(4) 0.032(4) C28 0.194(11) 0.107(8) 0.128(8) 0.018(7) 0.113(8) 0.043(8) _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 I2 2.7637(7) . ? Ag1 I1 2.8496(7) . ? Ag1 I1 2.8681(7) 2_656 ? Ag1 I3 3.0041(7) . ? Ag1 Ag1 3.0804(10) 2_656 ? I1 Ag1 2.8681(7) 2_656 ? I3 I4 3.0376(6) . ? I4 I5 2.8292(7) . ? N1 C1 1.324(7) . ? N1 C9 1.385(6) . ? N1 C10 1.485(6) . ? N2 C15 1.334(8) . ? N2 C23 1.392(7) . ? N2 C24 1.493(7) . ? C1 C2 1.369(7) . ? C1 H1 0.9300 . ? C2 C3 1.353(8) . ? C2 H2 0.9300 . ? C3 C4 1.399(7) . ? C3 H3 0.9300 . ? C4 C9 1.413(6) . ? C4 C5 1.418(8) . ? C5 C6 1.360(8) . ? C5 H5 0.9300 . ? C6 C7 1.405(8) . ? C6 H6 0.9300 . ? C7 C8 1.366(8) . ? C7 H7 0.9300 . ? C8 C9 1.401(7) . ? C8 H8 0.9300 . ? C10 C11 1.504(7) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.530(7) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C14 1.502(9) . ? C12 C13 1.504(9) . ? C12 H12 0.9800 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.360(9) . ? C15 H15 0.9300 . ? C16 C17 1.365(10) . ? C16 H16 0.9300 . ? C17 C18 1.406(9) . ? C17 H17 0.9300 . ? C18 C19 1.400(8) . ? C18 C23 1.417(7) . ? C19 C20 1.376(9) . ? C19 H19 0.9300 . ? C20 C21 1.413(10) . ? C20 H20 0.9300 . ? C21 C22 1.348(8) . ? C21 H21 0.9300 . ? C22 C23 1.389(8) . ? C22 H22 0.9300 . ? C24 C25 1.507(7) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.531(8) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C28 1.515(9) . ? C26 C27 1.518(9) . ? C26 H26 0.9800 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 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 I2 Ag1 I1 117.93(2) . . ? I2 Ag1 I1 113.31(2) . 2_656 ? I1 Ag1 I1 114.80(2) . 2_656 ? I2 Ag1 I3 100.89(2) . . ? I1 Ag1 I3 104.81(2) . . ? I1 Ag1 I3 102.15(2) 2_656 . ? I2 Ag1 Ag1 143.29(3) . 2_656 ? I1 Ag1 Ag1 57.692(17) . 2_656 ? I1 Ag1 Ag1 57.111(18) 2_656 2_656 ? I3 Ag1 Ag1 115.63(3) . 2_656 ? Ag1 I1 Ag1 65.20(2) . 2_656 ? Ag1 I3 I4 130.596(19) . . ? I5 I4 I3 177.772(19) . . ? C1 N1 C9 120.5(4) . . ? C1 N1 C10 117.7(4) . . ? C9 N1 C10 121.8(4) . . ? C15 N2 C23 121.2(5) . . ? C15 N2 C24 118.1(5) . . ? C23 N2 C24 120.7(5) . . ? N1 C1 C2 123.1(5) . . ? N1 C1 H1 118.5 . . ? C2 C1 H1 118.5 . . ? C3 C2 C1 118.6(5) . . ? C3 C2 H2 120.7 . . ? C1 C2 H2 120.7 . . ? C2 C3 C4 120.8(5) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C3 C4 C9 118.9(5) . . ? C3 C4 C5 122.7(5) . . ? C9 C4 C5 118.4(5) . . ? C6 C5 C4 120.6(5) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C5 C6 C7 119.9(5) . . ? C5 C6 H6 120.0 . . ? C7 C6 H6 120.0 . . ? C8 C7 C6 121.4(5) . . ? C8 C7 H7 119.3 . . ? C6 C7 H7 119.3 . . ? C7 C8 C9 119.4(5) . . ? C7 C8 H8 120.3 . . ? C9 C8 H8 120.3 . . ? N1 C9 C8 121.7(4) . . ? N1 C9 C4 118.1(4) . . ? C8 C9 C4 120.3(5) . . ? N1 C10 C11 111.4(4) . . ? N1 C10 H10A 109.3 . . ? C11 C10 H10A 109.3 . . ? N1 C10 H10B 109.3 . . ? C11 C10 H10B 109.3 . . ? H10A C10 H10B 108.0 . . ? C10 C11 C12 112.2(5) . . ? C10 C11 H11A 109.2 . . ? C12 C11 H11A 109.2 . . ? C10 C11 H11B 109.2 . . ? C12 C11 H11B 109.2 . . ? H11A C11 H11B 107.9 . . ? C14 C12 C13 111.2(6) . . ? C14 C12 C11 110.7(5) . . ? C13 C12 C11 112.5(5) . . ? C14 C12 H12 107.4 . . ? C13 C12 H12 107.4 . . ? C11 C12 H12 107.4 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 C16 122.7(6) . . ? N2 C15 H15 118.7 . . ? C16 C15 H15 118.7 . . ? C15 C16 C17 119.1(6) . . ? C15 C16 H16 120.5 . . ? C17 C16 H16 120.5 . . ? C16 C17 C18 120.5(6) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C19 122.4(6) . . ? C17 C18 C23 119.1(6) . . ? C19 C18 C23 118.5(6) . . ? C20 C19 C18 120.7(6) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C19 C20 C21 119.1(6) . . ? C19 C20 H20 120.5 . . ? C21 C20 H20 120.5 . . ? C22 C21 C20 121.4(7) . . ? C22 C21 H21 119.3 . . ? C20 C21 H21 119.3 . . ? C21 C22 C23 119.9(6) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 N2 122.2(5) . . ? C22 C23 C18 120.3(5) . . ? N2 C23 C18 117.5(5) . . ? N2 C24 C25 112.3(4) . . ? N2 C24 H24A 109.1 . . ? C25 C24 H24A 109.1 . . ? N2 C24 H24B 109.1 . . ? C25 C24 H24B 109.1 . . ? H24A C24 H24B 107.9 . . ? C24 C25 C26 111.8(5) . . ? C24 C25 H25A 109.3 . . ? C26 C25 H25A 109.3 . . ? C24 C25 H25B 109.3 . . ? C26 C25 H25B 109.3 . . ? H25A C25 H25B 107.9 . . ? C28 C26 C27 110.1(7) . . ? C28 C26 C25 107.6(6) . . ? C27 C26 C25 112.5(6) . . ? C28 C26 H26 108.8 . . ? C27 C26 H26 108.8 . . ? C25 C26 H26 108.8 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.240 _refine_diff_density_min -1.326 _refine_diff_density_rms 0.144