Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Dr C Aakeroy' _publ_contact_author_address ; Department of Chemistry Kansas State University Manhattan Kansas 66506-3701 UNITED STATES OF AMERICA ; _publ_contact_author_email AAKEROY@KSU.EDU _publ_section_title ; [(Benzimidazol-1-yl)methyl]-benzamides as ligands for high-yielding inorganic-organic supramolecular synthesis ; loop_ _publ_author_name 'C. Aakeroy' 'John Desper' 'Michelle M. Smith' 'Joaquin F. Urbina' data_1 _database_code_depnum_ccdc_archive 'CCDC 267466' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis(4-[(2-methylbenzimidazol-1-yl)methyl]benzamide) silver(I) BF4, H2O ; _chemical_name_common ;bis(4-((2-methylbenzimidazol-1-yl)methyl)benzamide) silver(i) BF4, H2O ; _chemical_melting_point ? _chemical_formula_moiety ; (C16 H15 N3 O)2 (Ag B F4) (O)3.4 ; _chemical_formula_sum 'C32 H30 Ag B F4 N6 O5.40' _chemical_formula_weight 779.70 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 40.141(3) _cell_length_b 4.9633(5) _cell_length_c 18.6857(19) _cell_angle_alpha 90.00 _cell_angle_beta 96.855(6) _cell_angle_gamma 90.00 _cell_volume 3696.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 163(2) _cell_measurement_reflns_used 1675 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 27.55 _exptl_crystal_description prism _exptl_crystal_colour gold _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1581 _exptl_absorpt_coefficient_mu 0.612 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.577 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 163(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 12547 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0415 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 28.23 _reflns_number_total 4292 _reflns_number_gt 3094 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 4292 _refine_ls_number_parameters 261 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0835 _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_ref 0.1863 _refine_ls_wR_factor_gt 0.1715 _refine_ls_goodness_of_fit_ref 1.292 _refine_ls_restrained_S_all 1.323 _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 0.2500 0.7500 0.5000 0.03823(19) Uani 1 2 d S . . N11 N 0.33505(7) 0.5649(6) 0.39835(17) 0.0323(7) Uani 1 1 d . . . C12 C 0.31878(10) 0.6833(8) 0.4492(2) 0.0330(8) Uani 1 1 d . . . N13 N 0.28816(7) 0.5845(7) 0.44875(18) 0.0353(7) Uani 1 1 d . . . C14 C 0.28420(9) 0.3894(8) 0.3957(2) 0.0341(8) Uani 1 1 d . . . C15 C 0.25719(11) 0.2238(7) 0.3737(3) 0.0394(10) Uani 1 1 d . . . H15 H 0.2368 0.2345 0.3947 0.047 Uiso 1 1 calc R . . C16 C 0.26147(11) 0.0414(8) 0.3195(2) 0.0452(11) Uani 1 1 d . . . H16 H 0.2436 -0.0775 0.3033 0.054 Uiso 1 1 calc R . . C17 C 0.29088(11) 0.0270(8) 0.2882(2) 0.0440(10) Uani 1 1 d . . . H17 H 0.2926 -0.1020 0.2513 0.053 Uiso 1 1 calc R . . C18 C 0.31784(11) 0.1942(9) 0.3088(2) 0.0399(10) Uani 1 1 d . . . H18 H 0.3380 0.1861 0.2869 0.048 Uiso 1 1 calc R . . C19 C 0.31354(9) 0.3745(8) 0.3636(2) 0.0333(8) Uani 1 1 d . . . C20 C 0.33319(10) 0.8955(9) 0.4986(2) 0.0427(10) Uani 1 1 d . . . H20A H 0.3367 1.0590 0.4710 0.064 Uiso 1 1 calc R . . H20B H 0.3547 0.8341 0.5235 0.064 Uiso 1 1 calc R . . H20C H 0.3178 0.9347 0.5341 0.064 Uiso 1 1 calc R . . C21 C 0.44223(9) 0.0258(8) 0.4413(2) 0.0392(9) Uani 1 1 d . . . C22 C 0.43394(10) 0.0913(9) 0.3701(2) 0.0446(10) Uani 1 1 d . . . H22 H 0.4446 0.0012 0.3342 0.053 Uiso 1 1 calc R . . C23 C 0.41026(11) 0.2866(8) 0.3502(3) 0.0434(10) Uani 1 1 d . . . H23 H 0.4049 0.3294 0.3006 0.052 Uiso 1 1 calc R . . C24 C 0.39424(9) 0.4212(8) 0.4008(2) 0.0362(9) Uani 1 1 d . . . C25 C 0.40256(10) 0.3559(10) 0.4723(2) 0.0402(9) Uani 1 1 d . . . H25 H 0.3918 0.4460 0.5081 0.048 Uiso 1 1 calc R . . C26 C 0.42635(10) 0.1611(9) 0.4926(3) 0.0418(10) Uani 1 1 d . . . H26 H 0.4319 0.1193 0.5422 0.050 Uiso 1 1 calc R . . C27 C 0.46704(10) -0.1919(8) 0.4663(3) 0.0437(11) Uani 1 1 d . . . N27 N 0.48130(10) -0.3223(9) 0.4173(3) 0.0548(11) Uani 1 1 d . . . H27A H 0.4959 -0.4505 0.4303 0.066 Uiso 1 1 calc R . . H27B H 0.4763 -0.2820 0.3715 0.066 Uiso 1 1 calc R . . O27 O 0.47340(10) -0.2420(6) 0.5317(2) 0.0534(9) Uani 1 1 d . . . C28 C 0.36825(9) 0.6347(9) 0.3789(2) 0.0391(9) Uani 1 1 d . . . H28A H 0.3756 0.8070 0.4024 0.047 Uiso 1 1 calc R . . H28B H 0.3666 0.6617 0.3261 0.047 Uiso 1 1 calc R . . B1 B 0.3517(4) -0.562(3) 0.6538(8) 0.074(4) Uiso 0.398(5) 1 d PD A 1 F1 F 0.3679(5) -0.671(3) 0.5994(7) 0.163(8) Uani 0.398(5) 1 d PD A 1 F2 F 0.3197(3) -0.515(3) 0.6287(8) 0.193(9) Uani 0.398(5) 1 d PD A 1 F3 F 0.3533(4) -0.752(2) 0.7044(6) 0.125(6) Uani 0.398(5) 1 d PD A 1 F4 F 0.3704(4) -0.3123(18) 0.6696(6) 0.141(7) Uani 0.398(5) 1 d PD A 1 B2 B 0.3738(8) -0.628(7) 0.6539(18) 0.074(4) Uiso 0.102(5) 1 d PD A 2 F5 F 0.3916(8) -0.387(7) 0.6452(17) 0.074(4) Uiso 0.102(5) 1 d PD A 2 F6 F 0.3559(9) -0.612(7) 0.7111(18) 0.074(4) Uiso 0.102(5) 1 d PD A 2 F7 F 0.3488(8) -0.633(8) 0.5983(18) 0.074(4) Uiso 0.102(5) 1 d PD A 2 F8 F 0.3946(7) -0.857(6) 0.6825(17) 0.074(4) Uiso 0.102(5) 1 d PD A 2 O1S O 0.4518(2) 0.1949(12) 0.1641(3) 0.115(2) Uani 1 1 d . B 2 O2S O 0.46592(17) -0.3001(12) 0.2389(4) 0.0624(16) Uiso 0.60 1 d P C -1 O3S O 0.4852(5) -0.526(5) 0.2719(12) 0.025(5) Uiso 0.10 1 d P D -2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0342(3) 0.0383(3) 0.0417(3) 0.0030(2) 0.00236(18) 0.00351(17) N11 0.0263(14) 0.0304(15) 0.0381(18) 0.0040(14) -0.0044(12) -0.0011(12) C12 0.0304(18) 0.0308(18) 0.036(2) 0.0053(16) -0.0050(16) 0.0009(15) N13 0.0314(15) 0.0348(17) 0.0378(19) 0.0027(15) -0.0041(13) 0.0017(13) C14 0.0329(19) 0.031(2) 0.036(2) 0.0072(17) -0.0079(15) 0.0009(16) C15 0.030(2) 0.037(2) 0.047(3) 0.0074(19) -0.0083(17) -0.0013(15) C16 0.047(2) 0.033(2) 0.050(3) 0.005(2) -0.0194(19) -0.0060(18) C17 0.052(2) 0.035(2) 0.041(2) -0.0014(19) -0.0126(19) 0.0069(19) C18 0.041(2) 0.042(2) 0.035(2) -0.0001(18) -0.0066(17) 0.0083(17) C19 0.0342(18) 0.0276(19) 0.035(2) 0.0074(18) -0.0074(15) 0.0047(16) C20 0.042(2) 0.041(2) 0.042(2) -0.004(2) -0.0068(18) -0.0045(18) C21 0.0249(17) 0.0320(19) 0.058(3) -0.0019(19) -0.0037(16) -0.0060(15) C22 0.042(2) 0.043(2) 0.048(3) -0.006(2) 0.0010(18) 0.0039(19) C23 0.038(2) 0.047(3) 0.043(2) 0.0003(19) -0.0009(18) 0.0021(18) C24 0.0258(17) 0.033(2) 0.049(2) 0.0046(18) -0.0013(15) -0.0054(15) C25 0.0297(19) 0.042(2) 0.049(3) 0.002(2) 0.0035(17) 0.0003(18) C26 0.033(2) 0.040(2) 0.051(3) 0.008(2) -0.0024(18) 0.0016(18) C27 0.0231(18) 0.034(2) 0.072(4) -0.004(2) -0.0040(19) -0.0052(15) N27 0.041(2) 0.053(2) 0.070(3) 0.002(2) 0.006(2) 0.0134(18) O27 0.0488(19) 0.0448(19) 0.062(2) -0.0058(16) -0.0129(17) 0.0120(13) C28 0.0309(19) 0.036(2) 0.050(3) 0.008(2) 0.0016(17) -0.0017(17) F1 0.25(2) 0.177(12) 0.090(9) -0.047(9) 0.117(12) -0.078(14) F2 0.126(10) 0.26(2) 0.175(14) 0.079(15) -0.039(9) -0.104(13) F3 0.198(17) 0.107(10) 0.075(8) 0.025(6) 0.038(9) -0.050(8) F4 0.227(16) 0.062(5) 0.102(9) -0.040(6) -0.107(10) 0.051(8) O1S 0.163(6) 0.118(4) 0.062(3) -0.021(3) 0.008(3) -0.060(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 N13 2.071(3) . ? Ag1 N13 2.071(3) 7_566 ? N11 C12 1.350(5) . ? N11 C19 1.388(5) . ? N11 C28 1.464(5) . ? C12 N13 1.322(5) . ? C12 C20 1.472(6) . ? N13 C14 1.381(5) . ? C14 C15 1.384(6) . ? C14 C19 1.386(5) . ? C15 C16 1.385(6) . ? C15 H15 0.9500 . ? C16 C17 1.380(6) . ? C16 H16 0.9500 . ? C17 C18 1.381(6) . ? C17 H17 0.9500 . ? C18 C19 1.386(6) . ? C18 H18 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.372(6) . ? C21 C26 1.387(6) . ? C21 C27 1.506(6) . ? C22 C23 1.377(6) . ? C22 H22 0.9500 . ? C23 C24 1.378(6) . ? C23 H23 0.9500 . ? C24 C25 1.376(6) . ? C24 C28 1.509(6) . ? C25 C26 1.380(7) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 O27 1.244(7) . ? C27 N27 1.307(7) . ? N27 H27A 0.8800 . ? N27 H27B 0.8800 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? B1 F3 1.334(15) . ? B1 F2 1.335(15) . ? B1 F1 1.380(15) . ? B1 F4 1.458(15) . ? B2 F7 1.36(2) . ? B2 F6 1.36(3) . ? B2 F5 1.41(2) . ? B2 F8 1.47(2) . ? 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 N13 Ag1 N13 180.0 . 7_566 ? C12 N11 C19 107.4(3) . . ? C12 N11 C28 127.1(3) . . ? C19 N11 C28 125.4(3) . . ? N13 C12 N11 111.2(4) . . ? N13 C12 C20 124.4(4) . . ? N11 C12 C20 124.4(3) . . ? C12 N13 C14 107.0(3) . . ? C12 N13 Ag1 126.0(3) . . ? C14 N13 Ag1 125.6(2) . . ? N13 C14 C15 130.4(4) . . ? N13 C14 C19 108.5(3) . . ? C15 C14 C19 121.1(4) . . ? C14 C15 C16 116.4(4) . . ? C14 C15 H15 121.8 . . ? C16 C15 H15 121.8 . . ? C17 C16 C15 122.1(4) . . ? C17 C16 H16 119.0 . . ? C15 C16 H16 119.0 . . ? C16 C17 C18 122.1(4) . . ? C16 C17 H17 118.9 . . ? C18 C17 H17 118.9 . . ? C17 C18 C19 115.6(4) . . ? C17 C18 H18 122.2 . . ? C19 C18 H18 122.2 . . ? C18 C19 C14 122.8(4) . . ? C18 C19 N11 131.3(4) . . ? C14 C19 N11 105.9(3) . . ? C12 C20 H20A 109.5 . . ? C12 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C12 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 118.5(4) . . ? C22 C21 C27 123.1(4) . . ? C26 C21 C27 118.4(4) . . ? C21 C22 C23 120.5(4) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C22 C23 C24 121.3(4) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C25 C24 C23 118.2(4) . . ? C25 C24 C28 120.6(4) . . ? C23 C24 C28 121.2(4) . . ? C24 C25 C26 120.8(4) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 120.6(4) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? O27 C27 N27 122.2(4) . . ? O27 C27 C21 119.9(4) . . ? N27 C27 C21 117.8(5) . . ? C27 N27 H27A 120.0 . . ? C27 N27 H27B 120.0 . . ? H27A N27 H27B 120.0 . . ? N11 C28 C24 112.7(3) . . ? N11 C28 H28A 109.0 . . ? C24 C28 H28A 109.0 . . ? N11 C28 H28B 109.0 . . ? C24 C28 H28B 109.0 . . ? H28A C28 H28B 107.8 . . ? F3 B1 F2 109.3(12) . . ? F3 B1 F1 105.0(12) . . ? F2 B1 F1 109.1(14) . . ? F3 B1 F4 118.5(13) . . ? F2 B1 F4 112.1(12) . . ? F1 B1 F4 101.9(11) . . ? F7 B2 F6 101(3) . . ? F7 B2 F5 106(2) . . ? F6 B2 F5 111(3) . . ? F7 B2 F8 127(3) . . ? F6 B2 F8 95(2) . . ? F5 B2 F8 115(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C19 N11 C12 N13 -0.9(4) . . . . ? C28 N11 C12 N13 175.0(3) . . . . ? C19 N11 C12 C20 179.3(4) . . . . ? C28 N11 C12 C20 -4.8(6) . . . . ? N11 C12 N13 C14 0.8(4) . . . . ? C20 C12 N13 C14 -179.4(4) . . . . ? N11 C12 N13 Ag1 -166.2(2) . . . . ? C20 C12 N13 Ag1 13.6(6) . . . . ? C12 N13 C14 C15 179.2(4) . . . . ? Ag1 N13 C14 C15 -13.8(6) . . . . ? C12 N13 C14 C19 -0.4(4) . . . . ? Ag1 N13 C14 C19 166.6(3) . . . . ? N13 C14 C15 C16 -178.3(4) . . . . ? C19 C14 C15 C16 1.2(6) . . . . ? C14 C15 C16 C17 -0.8(6) . . . . ? C15 C16 C17 C18 -0.3(7) . . . . ? C16 C17 C18 C19 0.8(6) . . . . ? C17 C18 C19 C14 -0.4(6) . . . . ? C17 C18 C19 N11 178.5(4) . . . . ? N13 C14 C19 C18 179.0(4) . . . . ? C15 C14 C19 C18 -0.7(6) . . . . ? N13 C14 C19 N11 -0.1(4) . . . . ? C15 C14 C19 N11 -179.8(3) . . . . ? C12 N11 C19 C18 -178.4(4) . . . . ? C28 N11 C19 C18 5.7(7) . . . . ? C12 N11 C19 C14 0.6(4) . . . . ? C28 N11 C19 C14 -175.4(3) . . . . ? C26 C21 C22 C23 -0.2(6) . . . . ? C27 C21 C22 C23 177.9(4) . . . . ? C21 C22 C23 C24 -0.1(7) . . . . ? C22 C23 C24 C25 0.1(6) . . . . ? C22 C23 C24 C28 -179.9(4) . . . . ? C23 C24 C25 C26 0.1(6) . . . . ? C28 C24 C25 C26 -179.9(4) . . . . ? C24 C25 C26 C21 -0.4(7) . . . . ? C22 C21 C26 C25 0.5(6) . . . . ? C27 C21 C26 C25 -177.8(4) . . . . ? C22 C21 C27 O27 -179.8(4) . . . . ? C26 C21 C27 O27 -1.6(6) . . . . ? C22 C21 C27 N27 0.3(6) . . . . ? C26 C21 C27 N27 178.5(4) . . . . ? C12 N11 C28 C24 110.5(4) . . . . ? C19 N11 C28 C24 -74.3(5) . . . . ? C25 C24 C28 N11 -62.2(5) . . . . ? C23 C24 C28 N11 117.8(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N27 H27B O2S 0.88 2.46 3.320(9) 164.3 . N27 H27A O27 0.88 2.03 2.911(5) 173.9 5_646 _diffrn_measured_fraction_theta_max 0.936 _diffrn_reflns_theta_full 28.23 _diffrn_measured_fraction_theta_full 0.936 _refine_diff_density_max 1.532 _refine_diff_density_min -0.819 _refine_diff_density_rms 0.140 #END data_2 _database_code_depnum_ccdc_archive 'CCDC 267467' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis{3-[(2-methylbenzimidazol-1-yl)methyl]benzamide} silver(I) BF4 ; _chemical_name_common ;bis(3-((2-methylbenzimidazol-1-yl)methyl)benzamide) silver(i) BF4 ; _chemical_melting_point ? _chemical_formula_moiety ; (C16 H15 N3 O)2 (Ag B F4) ; _chemical_formula_sum 'C32 H30 Ag B F4 N6 O2' _chemical_formula_weight 725.30 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.666(2) _cell_length_b 12.237(2) _cell_length_c 13.013(2) _cell_angle_alpha 109.136(13) _cell_angle_beta 114.266(8) _cell_angle_gamma 92.310(14) _cell_volume 1566.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 2046 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 26.90 _exptl_crystal_description plate _exptl_crystal_colour gold _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 736 _exptl_absorpt_coefficient_mu 0.708 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 11253 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_av_sigmaI/netI 0.0668 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 27.48 _reflns_number_total 6860 _reflns_number_gt 4777 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6860 _refine_ls_number_parameters 448 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0634 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0929 _refine_ls_wR_factor_gt 0.0844 _refine_ls_goodness_of_fit_ref 0.918 _refine_ls_restrained_S_all 0.920 _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 B1A B 0.4352(6) 0.2794(5) 0.5017(5) 0.0434(10) Uani 0.842(5) 1 d PD A 1 F11 F 0.5500(3) 0.3441(3) 0.5376(2) 0.1008(17) Uani 0.842(5) 1 d PD A 1 F12 F 0.3597(4) 0.2471(3) 0.3782(2) 0.0668(10) Uani 0.842(5) 1 d PD A 1 F13 F 0.3744(3) 0.3446(4) 0.5621(3) 0.1098(16) Uani 0.842(5) 1 d PD A 1 F14 F 0.4509(4) 0.1851(3) 0.5325(3) 0.1021(14) Uani 0.842(5) 1 d PD A 1 B1B B 0.439(2) 0.2800(17) 0.491(2) 0.0434(10) Uani 0.158(5) 1 d PD A 2 F15 F 0.4606(14) 0.3982(9) 0.5337(11) 0.049(4) Uiso 0.158(5) 1 d PD A 2 F16 F 0.4068(17) 0.2300(16) 0.3716(13) 0.061(6) Uiso 0.158(5) 1 d PD A 2 F17 F 0.3519(14) 0.2412(14) 0.5194(14) 0.074(5) Uiso 0.158(5) 1 d PD A 2 F18 F 0.5460(15) 0.2450(15) 0.5473(14) 0.082(6) Uiso 0.158(5) 1 d PD A 2 Ag1 Ag 0.90278(2) 0.23978(2) 0.47421(2) 0.04014(9) Uani 1 1 d . . . N11 N 0.7875(2) 0.45530(19) 0.2687(2) 0.0314(5) Uani 1 1 d . . . C12 C 0.7670(3) 0.3737(2) 0.3118(2) 0.0316(6) Uani 1 1 d . . . N13 N 0.8735(2) 0.34063(19) 0.3672(2) 0.0312(5) Uani 1 1 d . . . C14 C 0.9697(3) 0.4032(2) 0.3602(2) 0.0284(6) Uani 1 1 d . . . C15 C 1.0989(3) 0.4029(3) 0.4051(3) 0.0376(7) Uani 1 1 d . . . H15 H 1.1357 0.3544 0.4477 0.045 Uiso 1 1 calc R . . C16 C 1.1713(3) 0.4762(3) 0.3849(3) 0.0444(8) Uani 1 1 d . . . H16 H 1.2602 0.4791 0.4156 0.053 Uiso 1 1 calc R . . C17 C 1.1176(3) 0.5463(3) 0.3207(3) 0.0467(8) Uani 1 1 d . . . H17 H 1.1708 0.5944 0.3076 0.056 Uiso 1 1 calc R . . C18 C 0.9886(3) 0.5476(2) 0.2753(3) 0.0399(7) Uani 1 1 d . . . H18 H 0.9521 0.5954 0.2318 0.048 Uiso 1 1 calc R . . C19 C 0.9158(3) 0.4746(2) 0.2973(2) 0.0297(6) Uani 1 1 d . . . C20 C 0.6416(3) 0.3292(3) 0.2999(3) 0.0484(8) Uani 1 1 d . . . H20A H 0.5772 0.3063 0.2161 0.073 Uiso 1 1 calc R . . H20B H 0.6184 0.3907 0.3527 0.073 Uiso 1 1 calc R . . H20C H 0.6463 0.2612 0.3231 0.073 Uiso 1 1 calc R . . C21 C 0.6653(3) 0.5290(2) -0.0921(3) 0.0319(6) Uani 1 1 d . . . C22 C 0.6827(3) 0.5619(2) 0.0265(3) 0.0325(7) Uani 1 1 d . . . H22 H 0.7009 0.6425 0.0754 0.039 Uiso 1 1 calc R . . C23 C 0.6737(3) 0.4783(2) 0.0739(3) 0.0334(7) Uani 1 1 d . . . C24 C 0.6453(3) 0.3593(3) 0.0004(3) 0.0442(8) Uani 1 1 d . . . H24 H 0.6375 0.3013 0.0312 0.053 Uiso 1 1 calc R . . C25 C 0.6286(3) 0.3263(3) -0.1174(3) 0.0505(9) Uani 1 1 d . . . H25 H 0.6098 0.2456 -0.1665 0.061 Uiso 1 1 calc R . . C26 C 0.6390(3) 0.4096(3) -0.1640(3) 0.0430(8) Uani 1 1 d . . . H26 H 0.6284 0.3861 -0.2443 0.052 Uiso 1 1 calc R . . C27 C 0.6757(3) 0.6240(3) -0.1376(3) 0.0347(7) Uani 1 1 d . . . N27 N 0.6373(3) 0.5912(3) -0.2567(3) 0.0466(7) Uani 1 1 d . . . H27A H 0.637(3) 0.651(3) -0.284(3) 0.056 Uiso 1 1 d . . . H27B H 0.599(3) 0.519(3) -0.307(3) 0.056 Uiso 1 1 d . . . O27 O 0.7166(2) 0.72704(17) -0.0687(2) 0.0486(6) Uani 1 1 d . . . C28 C 0.6944(3) 0.5144(3) 0.2036(3) 0.0405(7) Uani 1 1 d . . . H28A H 0.7251 0.6002 0.2454 0.049 Uiso 1 1 calc R . . H28B H 0.6125 0.4945 0.2042 0.049 Uiso 1 1 calc R . . N31 N 0.9525(2) 0.02955(19) 0.6869(2) 0.0306(5) Uani 1 1 d . . . C32 C 0.8852(3) 0.0915(2) 0.6224(3) 0.0355(7) Uani 1 1 d . . . N33 N 0.9547(2) 0.14444(18) 0.5875(2) 0.0321(5) Uani 1 1 d . . . C34 C 1.0743(3) 0.1170(2) 0.6327(2) 0.0295(6) Uani 1 1 d . . . C35 C 1.1832(3) 0.1490(3) 0.6239(3) 0.0393(7) Uani 1 1 d . . . H35 H 1.1841 0.1969 0.5806 0.047 Uiso 1 1 calc R . . C36 C 1.2906(3) 0.1086(3) 0.6804(3) 0.0488(9) Uani 1 1 d . . . H36 H 1.3666 0.1301 0.6766 0.059 Uiso 1 1 calc R . . C37 C 1.2887(3) 0.0369(3) 0.7430(3) 0.0503(9) Uani 1 1 d . . . H37 H 1.3638 0.0105 0.7806 0.060 Uiso 1 1 calc R . . C38 C 1.1810(3) 0.0031(3) 0.7517(3) 0.0398(7) Uani 1 1 d . . . H38 H 1.1800 -0.0463 0.7935 0.048 Uiso 1 1 calc R . . C39 C 1.0746(3) 0.0449(2) 0.6964(2) 0.0303(6) Uani 1 1 d . . . C40 C 0.7510(3) 0.0992(3) 0.5972(3) 0.0518(9) Uani 1 1 d . . . H40A H 0.7151 0.1322 0.5351 0.078 Uiso 1 1 calc R . . H40B H 0.7486 0.1496 0.6711 0.078 Uiso 1 1 calc R . . H40C H 0.7010 0.0209 0.5688 0.078 Uiso 1 1 calc R . . C41 C 0.7770(3) 0.0728(2) 0.9686(2) 0.0274(6) Uani 1 1 d . . . C42 C 0.7899(3) 0.0054(2) 0.8661(2) 0.0291(6) Uani 1 1 d . . . H42 H 0.7265 -0.0616 0.8067 0.035 Uiso 1 1 calc R . . C43 C 0.8950(3) 0.0365(2) 0.8511(2) 0.0302(6) Uani 1 1 d . . . C44 C 0.9879(3) 0.1349(2) 0.9388(3) 0.0358(7) Uani 1 1 d . . . H44 H 1.0605 0.1558 0.9296 0.043 Uiso 1 1 calc R . . C45 C 0.9748(3) 0.2028(3) 1.0401(3) 0.0394(7) Uani 1 1 d . . . H45 H 1.0383 0.2698 1.0994 0.047 Uiso 1 1 calc R . . C46 C 0.8696(3) 0.1727(2) 1.0541(3) 0.0324(6) Uani 1 1 d . . . H46 H 0.8601 0.2202 1.1222 0.039 Uiso 1 1 calc R . . C47 C 0.6632(3) 0.0429(2) 0.9849(2) 0.0287(6) Uani 1 1 d . . . N47 N 0.6034(3) -0.0692(2) 0.9332(3) 0.0363(6) Uani 1 1 d . . . H47A H 0.541(3) -0.086(3) 0.939(3) 0.044 Uiso 1 1 d . . . H47B H 0.641(3) -0.120(3) 0.914(3) 0.044 Uiso 1 1 d . . . O47 O 0.6266(2) 0.12081(16) 1.04459(19) 0.0400(5) Uani 1 1 d . . . C48 C 0.9054(3) -0.0394(2) 0.7395(3) 0.0354(7) Uani 1 1 d . . . H48A H 0.9637 -0.0925 0.7607 0.042 Uiso 1 1 calc R . . H48B H 0.8208 -0.0882 0.6783 0.042 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 B1A 0.046(2) 0.049(2) 0.035(2) 0.0214(18) 0.013(2) 0.0013(18) F11 0.077(2) 0.142(3) 0.0480(17) 0.0131(18) 0.0206(16) -0.064(2) F12 0.077(3) 0.0613(18) 0.0302(15) 0.0132(12) 0.0010(15) -0.0128(19) F13 0.097(3) 0.165(4) 0.067(2) 0.036(2) 0.0374(19) 0.082(3) F14 0.151(4) 0.082(2) 0.103(3) 0.068(2) 0.058(2) 0.029(2) B1B 0.046(2) 0.049(2) 0.035(2) 0.0214(18) 0.013(2) 0.0013(18) Ag1 0.05120(17) 0.04276(14) 0.03430(14) 0.02134(11) 0.02093(12) 0.01261(11) N11 0.0322(15) 0.0355(12) 0.0264(13) 0.0127(10) 0.0123(11) 0.0080(10) C12 0.0351(17) 0.0319(14) 0.0241(15) 0.0083(12) 0.0118(13) 0.0048(13) N13 0.0368(15) 0.0323(12) 0.0246(13) 0.0115(10) 0.0136(11) 0.0052(11) C14 0.0335(17) 0.0310(13) 0.0179(13) 0.0051(11) 0.0123(13) 0.0062(12) C15 0.0407(19) 0.0419(16) 0.0299(16) 0.0100(13) 0.0178(15) 0.0132(14) C16 0.0354(19) 0.0571(19) 0.0363(18) 0.0084(16) 0.0192(16) 0.0072(16) C17 0.047(2) 0.0510(19) 0.046(2) 0.0115(16) 0.0304(18) -0.0027(16) C18 0.053(2) 0.0364(15) 0.0335(17) 0.0128(14) 0.0224(16) 0.0080(15) C19 0.0353(17) 0.0283(13) 0.0233(14) 0.0063(11) 0.0139(13) 0.0051(12) C20 0.039(2) 0.058(2) 0.049(2) 0.0219(17) 0.0189(17) 0.0038(16) C21 0.0249(16) 0.0371(15) 0.0325(16) 0.0163(13) 0.0092(13) 0.0092(12) C22 0.0300(16) 0.0282(13) 0.0322(16) 0.0090(12) 0.0091(14) 0.0082(12) C23 0.0306(17) 0.0352(14) 0.0292(16) 0.0132(13) 0.0077(13) 0.0100(12) C24 0.052(2) 0.0342(15) 0.0382(18) 0.0178(14) 0.0094(16) 0.0047(14) C25 0.066(2) 0.0308(15) 0.0345(19) 0.0073(14) 0.0088(18) 0.0058(15) C26 0.049(2) 0.0412(16) 0.0282(17) 0.0111(14) 0.0089(15) 0.0077(15) C27 0.0278(16) 0.0422(17) 0.0391(18) 0.0196(15) 0.0156(14) 0.0149(13) N27 0.060(2) 0.0474(15) 0.0448(18) 0.0228(14) 0.0298(16) 0.0147(15) O27 0.0588(15) 0.0348(11) 0.0487(14) 0.0161(10) 0.0210(12) 0.0073(10) C28 0.0422(19) 0.0443(16) 0.0381(18) 0.0190(14) 0.0173(16) 0.0192(15) N31 0.0386(15) 0.0338(12) 0.0266(13) 0.0123(10) 0.0206(12) 0.0058(11) C32 0.0415(19) 0.0351(15) 0.0319(16) 0.0099(13) 0.0206(15) 0.0069(13) N33 0.0419(15) 0.0311(12) 0.0307(13) 0.0143(11) 0.0211(12) 0.0091(11) C34 0.0388(18) 0.0269(13) 0.0220(14) 0.0062(11) 0.0155(13) 0.0024(12) C35 0.044(2) 0.0411(16) 0.0317(17) 0.0115(14) 0.0192(16) -0.0051(14) C36 0.038(2) 0.066(2) 0.0379(19) 0.0131(17) 0.0193(17) -0.0059(17) C37 0.036(2) 0.074(2) 0.0384(19) 0.0235(18) 0.0128(16) 0.0114(17) C38 0.043(2) 0.0509(18) 0.0288(16) 0.0205(14) 0.0153(15) 0.0085(15) C39 0.0356(17) 0.0342(14) 0.0207(14) 0.0082(12) 0.0144(13) 0.0026(12) C40 0.049(2) 0.065(2) 0.056(2) 0.0258(18) 0.0325(19) 0.0230(18) C41 0.0327(16) 0.0270(13) 0.0273(15) 0.0125(12) 0.0162(13) 0.0051(12) C42 0.0358(17) 0.0269(13) 0.0236(14) 0.0090(11) 0.0133(13) 0.0004(12) C43 0.0360(17) 0.0329(14) 0.0267(15) 0.0130(12) 0.0176(14) 0.0034(12) C44 0.0334(17) 0.0404(16) 0.0349(16) 0.0109(14) 0.0201(14) -0.0017(13) C45 0.0384(18) 0.0378(16) 0.0300(16) 0.0030(13) 0.0134(15) -0.0082(14) C46 0.0388(18) 0.0310(14) 0.0262(15) 0.0069(12) 0.0169(14) 0.0027(13) C47 0.0342(17) 0.0293(13) 0.0283(15) 0.0141(12) 0.0168(13) 0.0081(12) N47 0.0365(16) 0.0328(13) 0.0472(16) 0.0110(12) 0.0292(14) 0.0040(12) O47 0.0492(14) 0.0315(10) 0.0533(14) 0.0143(10) 0.0370(12) 0.0085(9) C48 0.049(2) 0.0314(14) 0.0342(16) 0.0109(13) 0.0285(16) 0.0009(13) _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 B1A F14 1.337(6) . ? B1A F11 1.340(6) . ? B1A F13 1.360(6) . ? B1A F12 1.381(6) . ? B1B F18 1.332(19) . ? B1B F15 1.339(18) . ? B1B F16 1.340(18) . ? B1B F17 1.340(18) . ? Ag1 N13 2.085(2) . ? Ag1 N33 2.086(2) . ? N11 C12 1.351(3) . ? N11 C19 1.375(4) . ? N11 C28 1.459(4) . ? C12 N13 1.313(4) . ? C12 C20 1.468(4) . ? N13 C14 1.384(3) . ? C14 C15 1.376(4) . ? C14 C19 1.386(4) . ? C15 C16 1.365(4) . ? C15 H15 0.9400 . ? C16 C17 1.382(5) . ? C16 H16 0.9400 . ? C17 C18 1.376(5) . ? C17 H17 0.9400 . ? C18 C19 1.381(4) . ? C18 H18 0.9400 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 H20C 0.9700 . ? C21 C22 1.384(4) . ? C21 C26 1.391(4) . ? C21 C27 1.488(4) . ? C22 C23 1.377(4) . ? C22 H22 0.9400 . ? C23 C24 1.390(4) . ? C23 C28 1.507(4) . ? C24 C25 1.376(4) . ? C24 H24 0.9400 . ? C25 C26 1.370(4) . ? C25 H25 0.9400 . ? C26 H26 0.9400 . ? C27 O27 1.217(3) . ? C27 N27 1.330(4) . ? N27 H27A 0.92(3) . ? N27 H27B 0.87(3) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? N31 C32 1.349(4) . ? N31 C39 1.378(4) . ? N31 C48 1.460(3) . ? C32 N33 1.317(4) . ? C32 C40 1.476(4) . ? N33 C34 1.378(4) . ? C34 C35 1.374(4) . ? C34 C39 1.394(4) . ? C35 C36 1.372(5) . ? C35 H35 0.9400 . ? C36 C37 1.384(5) . ? C36 H36 0.9400 . ? C37 C38 1.367(4) . ? C37 H37 0.9400 . ? C38 C39 1.370(4) . ? C38 H38 0.9400 . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 H40C 0.9700 . ? C41 C46 1.383(4) . ? C41 C42 1.392(4) . ? C41 C47 1.479(4) . ? C42 C43 1.375(4) . ? C42 H42 0.9400 . ? C43 C44 1.380(4) . ? C43 C48 1.503(4) . ? C44 C45 1.381(4) . ? C44 H44 0.9400 . ? C45 C46 1.366(4) . ? C45 H45 0.9400 . ? C46 H46 0.9400 . ? C47 O47 1.230(3) . ? C47 N47 1.324(3) . ? N47 H47A 0.78(3) . ? N47 H47B 0.80(3) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? 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 F14 B1A F11 109.8(5) . . ? F14 B1A F13 106.8(4) . . ? F11 B1A F13 109.0(5) . . ? F14 B1A F12 111.5(4) . . ? F11 B1A F12 111.0(4) . . ? F13 B1A F12 108.6(5) . . ? F18 B1B F15 109.6(16) . . ? F18 B1B F16 105.9(15) . . ? F15 B1B F16 113.9(16) . . ? F18 B1B F17 106.2(16) . . ? F15 B1B F17 108.2(15) . . ? F16 B1B F17 112.7(17) . . ? N13 Ag1 N33 173.38(9) . . ? C12 N11 C19 107.3(2) . . ? C12 N11 C28 128.1(3) . . ? C19 N11 C28 124.6(2) . . ? N13 C12 N11 111.6(3) . . ? N13 C12 C20 124.2(3) . . ? N11 C12 C20 124.2(3) . . ? C12 N13 C14 106.6(2) . . ? C12 N13 Ag1 127.3(2) . . ? C14 N13 Ag1 125.10(18) . . ? C15 C14 N13 130.2(3) . . ? C15 C14 C19 121.4(3) . . ? N13 C14 C19 108.4(2) . . ? C16 C15 C14 116.9(3) . . ? C16 C15 H15 121.5 . . ? C14 C15 H15 121.5 . . ? C15 C16 C17 121.8(3) . . ? C15 C16 H16 119.1 . . ? C17 C16 H16 119.1 . . ? C18 C17 C16 121.9(3) . . ? C18 C17 H17 119.1 . . ? C16 C17 H17 119.1 . . ? C17 C18 C19 116.2(3) . . ? C17 C18 H18 121.9 . . ? C19 C18 H18 121.9 . . ? N11 C19 C18 132.1(3) . . ? N11 C19 C14 106.1(2) . . ? C18 C19 C14 121.7(3) . . ? C12 C20 H20A 109.5 . . ? C12 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C12 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 119.3(3) . . ? C22 C21 C27 118.1(2) . . ? C26 C21 C27 122.6(3) . . ? C23 C22 C21 121.0(3) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 119.1(3) . . ? C22 C23 C28 120.9(3) . . ? C24 C23 C28 120.1(3) . . ? C25 C24 C23 120.1(3) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C26 C25 C24 120.7(3) . . ? C26 C25 H25 119.6 . . ? C24 C25 H25 119.6 . . ? C25 C26 C21 119.8(3) . . ? C25 C26 H26 120.1 . . ? C21 C26 H26 120.1 . . ? O27 C27 N27 121.7(3) . . ? O27 C27 C21 121.2(3) . . ? N27 C27 C21 117.0(3) . . ? C27 N27 H27A 116(2) . . ? C27 N27 H27B 122(2) . . ? H27A N27 H27B 122(3) . . ? N11 C28 C23 111.3(2) . . ? N11 C28 H28A 109.4 . . ? C23 C28 H28A 109.4 . . ? N11 C28 H28B 109.4 . . ? C23 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C32 N31 C39 107.7(2) . . ? C32 N31 C48 126.3(3) . . ? C39 N31 C48 126.0(2) . . ? N33 C32 N31 111.7(3) . . ? N33 C32 C40 125.2(3) . . ? N31 C32 C40 123.1(3) . . ? C32 N33 C34 106.4(2) . . ? C32 N33 Ag1 130.3(2) . . ? C34 N33 Ag1 123.17(18) . . ? C35 C34 N33 130.9(3) . . ? C35 C34 C39 120.2(3) . . ? N33 C34 C39 108.9(2) . . ? C36 C35 C34 117.9(3) . . ? C36 C35 H35 121.1 . . ? C34 C35 H35 121.1 . . ? C35 C36 C37 121.0(3) . . ? C35 C36 H36 119.5 . . ? C37 C36 H36 119.5 . . ? C38 C37 C36 121.9(3) . . ? C38 C37 H37 119.0 . . ? C36 C37 H37 119.0 . . ? C37 C38 C39 116.8(3) . . ? C37 C38 H38 121.6 . . ? C39 C38 H38 121.6 . . ? C38 C39 N31 132.4(3) . . ? C38 C39 C34 122.2(3) . . ? N31 C39 C34 105.4(3) . . ? C32 C40 H40A 109.5 . . ? C32 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C32 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C46 C41 C42 119.3(3) . . ? C46 C41 C47 119.4(2) . . ? C42 C41 C47 121.2(2) . . ? C43 C42 C41 120.4(2) . . ? C43 C42 H42 119.8 . . ? C41 C42 H42 119.8 . . ? C42 C43 C44 119.5(3) . . ? C42 C43 C48 118.5(2) . . ? C44 C43 C48 122.0(3) . . ? C43 C44 C45 120.4(3) . . ? C43 C44 H44 119.8 . . ? C45 C44 H44 119.8 . . ? C46 C45 C44 120.1(3) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C41 120.4(3) . . ? C45 C46 H46 119.8 . . ? C41 C46 H46 119.8 . . ? O47 C47 N47 122.1(3) . . ? O47 C47 C41 120.2(2) . . ? N47 C47 C41 117.7(2) . . ? C47 N47 H47A 118(2) . . ? C47 N47 H47B 119(2) . . ? H47A N47 H47B 120(3) . . ? N31 C48 C43 112.7(2) . . ? N31 C48 H48A 109.0 . . ? C43 C48 H48A 109.0 . . ? N31 C48 H48B 109.0 . . ? C43 C48 H48B 109.0 . . ? H48A C48 H48B 107.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C19 N11 C12 N13 0.8(3) . . . . ? C28 N11 C12 N13 -179.2(2) . . . . ? C19 N11 C12 C20 179.8(3) . . . . ? C28 N11 C12 C20 -0.2(4) . . . . ? N11 C12 N13 C14 -0.2(3) . . . . ? C20 C12 N13 C14 -179.2(3) . . . . ? N11 C12 N13 Ag1 168.95(17) . . . . ? C20 C12 N13 Ag1 -10.1(4) . . . . ? C12 N13 C14 C15 178.9(3) . . . . ? Ag1 N13 C14 C15 9.5(4) . . . . ? C12 N13 C14 C19 -0.5(3) . . . . ? Ag1 N13 C14 C19 -169.91(17) . . . . ? N13 C14 C15 C16 -179.2(3) . . . . ? C19 C14 C15 C16 0.1(4) . . . . ? C14 C15 C16 C17 -1.1(4) . . . . ? C15 C16 C17 C18 1.2(5) . . . . ? C16 C17 C18 C19 -0.2(4) . . . . ? C12 N11 C19 C18 179.7(3) . . . . ? C28 N11 C19 C18 -0.3(5) . . . . ? C12 N11 C19 C14 -1.0(3) . . . . ? C28 N11 C19 C14 179.0(2) . . . . ? C17 C18 C19 N11 178.4(3) . . . . ? C17 C18 C19 C14 -0.8(4) . . . . ? C15 C14 C19 N11 -178.5(2) . . . . ? N13 C14 C19 N11 0.9(3) . . . . ? C15 C14 C19 C18 0.8(4) . . . . ? N13 C14 C19 C18 -179.7(2) . . . . ? C26 C21 C22 C23 -0.3(4) . . . . ? C27 C21 C22 C23 179.7(3) . . . . ? C21 C22 C23 C24 -0.7(4) . . . . ? C21 C22 C23 C28 179.2(3) . . . . ? C22 C23 C24 C25 1.0(5) . . . . ? C28 C23 C24 C25 -178.9(3) . . . . ? C23 C24 C25 C26 -0.3(5) . . . . ? C24 C25 C26 C21 -0.7(5) . . . . ? C22 C21 C26 C25 1.0(5) . . . . ? C27 C21 C26 C25 -178.9(3) . . . . ? C22 C21 C27 O27 10.7(4) . . . . ? C26 C21 C27 O27 -169.4(3) . . . . ? C22 C21 C27 N27 -168.8(3) . . . . ? C26 C21 C27 N27 11.2(4) . . . . ? C12 N11 C28 C23 -113.1(3) . . . . ? C19 N11 C28 C23 66.9(3) . . . . ? C22 C23 C28 N11 -128.8(3) . . . . ? C24 C23 C28 N11 51.1(4) . . . . ? C39 N31 C32 N33 1.1(3) . . . . ? C48 N31 C32 N33 179.9(2) . . . . ? C39 N31 C32 C40 -177.9(3) . . . . ? C48 N31 C32 C40 1.0(4) . . . . ? N31 C32 N33 C34 -0.7(3) . . . . ? C40 C32 N33 C34 178.2(3) . . . . ? N31 C32 N33 Ag1 174.02(17) . . . . ? C40 C32 N33 Ag1 -7.0(4) . . . . ? C32 N33 C34 C35 -179.8(3) . . . . ? Ag1 N33 C34 C35 5.0(4) . . . . ? C32 N33 C34 C39 0.1(3) . . . . ? Ag1 N33 C34 C39 -175.11(17) . . . . ? N33 C34 C35 C36 179.3(3) . . . . ? C39 C34 C35 C36 -0.6(4) . . . . ? C34 C35 C36 C37 0.8(5) . . . . ? C35 C36 C37 C38 -0.1(5) . . . . ? C36 C37 C38 C39 -0.7(5) . . . . ? C37 C38 C39 N31 -180.0(3) . . . . ? C37 C38 C39 C34 0.9(4) . . . . ? C32 N31 C39 C38 179.8(3) . . . . ? C48 N31 C39 C38 0.9(5) . . . . ? C32 N31 C39 C34 -0.9(3) . . . . ? C48 N31 C39 C34 -179.8(2) . . . . ? C35 C34 C39 C38 -0.2(4) . . . . ? N33 C34 C39 C38 179.9(3) . . . . ? C35 C34 C39 N31 -179.6(2) . . . . ? N33 C34 C39 N31 0.5(3) . . . . ? C46 C41 C42 C43 1.4(4) . . . . ? C47 C41 C42 C43 178.3(2) . . . . ? C41 C42 C43 C44 0.2(4) . . . . ? C41 C42 C43 C48 179.5(2) . . . . ? C42 C43 C44 C45 -1.0(4) . . . . ? C48 C43 C44 C45 179.8(3) . . . . ? C43 C44 C45 C46 0.1(5) . . . . ? C44 C45 C46 C41 1.4(5) . . . . ? C42 C41 C46 C45 -2.2(4) . . . . ? C47 C41 C46 C45 -179.2(3) . . . . ? C46 C41 C47 O47 25.2(4) . . . . ? C42 C41 C47 O47 -151.8(3) . . . . ? C46 C41 C47 N47 -155.0(3) . . . . ? C42 C41 C47 N47 28.1(4) . . . . ? C32 N31 C48 C43 -74.7(4) . . . . ? C39 N31 C48 C43 104.0(3) . . . . ? C42 C43 C48 N31 139.3(3) . . . . ? C44 C43 C48 N31 -41.4(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N27 H27B F11 0.87(3) 2.26(3) 3.090(4) 160(3) 1_554 N27 H27B F15 0.87(3) 2.03(4) 2.834(12) 152(3) 1_554 N27 H27A F12 0.92(3) 2.02(4) 2.918(4) 166(3) 2_665 N27 H27A F16 0.92(3) 2.08(4) 2.982(18) 167(3) 2_665 N47 H47A O47 0.78(3) 2.10(3) 2.881(3) 177(3) 2_657 N47 H47B O27 0.80(3) 2.14(3) 2.866(3) 149(3) 1_546 _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 0.398 _refine_diff_density_min -0.944 _refine_diff_density_rms 0.078 #END data_3 _database_code_depnum_ccdc_archive 'CCDC 267468' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis{4-[(6,7-dimethylbenzimidazol-1-yl)methyl]benzamide}, AgBF4 ; _chemical_name_common 'bis(4-((6,7-dimethylbenzimidazol-1-yl)methyl)benzamide), AgBF4' _chemical_melting_point ? _chemical_formula_moiety '(C17 H17 N3 O)2 Ag (B F4)' _chemical_formula_sum 'C34 H34 Ag B F4 N6 O2' _chemical_formula_weight 753.35 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 9.9140(7) _cell_length_b 8.4229(6) _cell_length_c 19.7055(13) _cell_angle_alpha 90.00 _cell_angle_beta 102.108(3) _cell_angle_gamma 90.00 _cell_volume 1608.89(19) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3914 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 26.50 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.555 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 0.692 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 11041 _diffrn_reflns_av_R_equivalents 0.1071 _diffrn_reflns_av_sigmaI/netI 0.0873 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 28.27 _reflns_number_total 3711 _reflns_number_gt 2685 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3711 _refine_ls_number_parameters 240 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0763 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.1461 _refine_ls_wR_factor_gt 0.1341 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.048 _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 0.5000 0.5000 0.5000 0.03408(16) Uani 1 2 d S . . B1 B 0.2870(10) 0.7327(11) 0.2515(5) 0.022(3) Uiso 0.271(11) 1 d PD A -1 F1 F 0.2642(13) 0.5735(9) 0.2616(6) 0.037(3) Uiso 0.271(11) 1 d PD A -1 F2 F 0.2427(13) 0.8292(15) 0.3002(5) 0.054(4) Uiso 0.271(11) 1 d PD A -1 F3 F 0.4257(11) 0.7587(12) 0.2535(7) 0.062(3) Uiso 0.271(11) 1 d PD A -1 F4 F 0.2062(12) 0.7770(9) 0.1857(3) 0.030(3) Uiso 0.271(11) 1 d PD A -1 B2 B 0.2564(14) 0.7173(15) 0.2438(6) 0.049(3) Uiso 0.229(11) 1 d PD A -2 F5 F 0.2686(18) 0.5569(13) 0.2580(9) 0.049(3) Uiso 0.229(11) 1 d PD A -2 F6 F 0.2298(15) 0.802(2) 0.3005(6) 0.049(3) Uiso 0.229(11) 1 d PD A -2 F7 F 0.3803(14) 0.7676(12) 0.2270(8) 0.049(3) Uiso 0.229(11) 1 d PD A -2 F8 F 0.1474(15) 0.7443(14) 0.1870(5) 0.049(3) Uiso 0.229(11) 1 d PD A -2 N10 N 0.0810(3) 0.4395(3) 0.40010(13) 0.0275(6) Uani 1 1 d . . . C11 C 0.2121(4) 0.4892(4) 0.4064(2) 0.0327(8) Uani 1 1 d . . . H11A H 0.2423 0.5546 0.3732 0.039 Uiso 1 1 calc R . . N12 N 0.2936(3) 0.4374(4) 0.46342(15) 0.0321(6) Uani 1 1 d . . . C13 C 0.2100(3) 0.3483(3) 0.49717(16) 0.0254(7) Uani 1 1 d . . . C14 C 0.2429(4) 0.2646(4) 0.55902(17) 0.0293(7) Uani 1 1 d . . . H14A H 0.3348 0.2630 0.5854 0.035 Uiso 1 1 calc R . . C15 C 0.1399(4) 0.1842(4) 0.58136(17) 0.0289(7) Uani 1 1 d . . . C16 C 0.0025(4) 0.1886(4) 0.54258(17) 0.0266(7) Uani 1 1 d . . . C17 C -0.0301(4) 0.2717(4) 0.48039(18) 0.0263(7) Uani 1 1 d . . . H17A H -0.1219 0.2753 0.4540 0.032 Uiso 1 1 calc R . . C18 C 0.0763(3) 0.3494(3) 0.45816(16) 0.0248(7) Uani 1 1 d . . . C19 C 0.1745(4) 0.0889(5) 0.6478(2) 0.0406(9) Uani 1 1 d . . . H19A H 0.1727 -0.0246 0.6366 0.061 Uiso 1 1 calc R . . H19B H 0.1066 0.1112 0.6761 0.061 Uiso 1 1 calc R . . H19C H 0.2667 0.1181 0.6736 0.061 Uiso 1 1 calc R . . C20 C -0.1105(4) 0.1035(4) 0.5675(2) 0.0380(9) Uani 1 1 d . . . H20A H -0.1985 0.1226 0.5351 0.057 Uiso 1 1 calc R . . H20B H -0.1160 0.1428 0.6136 0.057 Uiso 1 1 calc R . . H20C H -0.0910 -0.0106 0.5700 0.057 Uiso 1 1 calc R . . C21 C -0.0147(3) 0.2072(4) 0.15711(16) 0.0250(7) Uani 1 1 d . . . C22 C 0.0486(4) 0.1490(4) 0.22105(19) 0.0370(9) Uani 1 1 d . . . H22A H 0.0956 0.0502 0.2242 0.044 Uiso 1 1 calc R . . C23 C 0.0444(4) 0.2334(4) 0.28119(17) 0.0356(8) Uani 1 1 d . . . H23A H 0.0887 0.1919 0.3250 0.043 Uiso 1 1 calc R . . C24 C -0.0235(3) 0.3766(4) 0.27770(17) 0.0263(7) Uani 1 1 d . . . C25 C -0.0875(4) 0.4353(4) 0.21311(18) 0.0298(7) Uani 1 1 d . . . H25A H -0.1346 0.5342 0.2100 0.036 Uiso 1 1 calc R . . C26 C -0.0834(3) 0.3519(4) 0.15362(17) 0.0277(7) Uani 1 1 d . . . H26A H -0.1277 0.3934 0.1098 0.033 Uiso 1 1 calc R . . C27 C -0.0116(4) 0.1247(4) 0.09029(18) 0.0303(7) Uani 1 1 d . . . N27 N 0.0593(4) -0.0083(4) 0.09303(19) 0.0414(9) Uani 1 1 d . . . H27A H 0.061(5) -0.057(5) 0.058(3) 0.050 Uiso 1 1 d . . . H27B H 0.089(5) -0.044(5) 0.131(3) 0.050 Uiso 1 1 d . . . O27 O -0.0722(3) 0.1813(3) 0.03439(12) 0.0420(7) Uani 1 1 d . . . C28 C -0.0303(5) 0.4725(4) 0.34142(18) 0.0356(9) Uani 1 1 d . . . H28A H -0.0283 0.5867 0.3298 0.043 Uiso 1 1 calc R . . H28B H -0.1192 0.4507 0.3549 0.043 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 0.0290(2) 0.0417(2) 0.0335(2) -0.00322(16) 0.01102(17) -0.01066(15) N10 0.0355(17) 0.0284(12) 0.0180(13) -0.0028(11) 0.0044(12) 0.0010(12) C11 0.041(2) 0.0329(17) 0.0266(17) 0.0016(13) 0.0131(16) -0.0048(14) N12 0.0330(17) 0.0363(14) 0.0282(15) -0.0009(13) 0.0089(13) -0.0051(13) C13 0.0246(17) 0.0268(14) 0.0253(16) -0.0035(12) 0.0062(13) -0.0034(12) C14 0.0295(18) 0.0332(16) 0.0239(16) -0.0017(13) 0.0021(14) 0.0001(14) C15 0.034(2) 0.0294(15) 0.0244(17) -0.0017(13) 0.0092(14) 0.0001(13) C16 0.0320(18) 0.0247(14) 0.0272(17) -0.0040(12) 0.0151(14) -0.0017(13) C17 0.0240(17) 0.0277(15) 0.0272(16) -0.0075(13) 0.0055(13) 0.0021(13) C18 0.0319(18) 0.0224(13) 0.0208(15) -0.0014(12) 0.0073(14) -0.0003(12) C19 0.045(2) 0.046(2) 0.032(2) 0.0066(16) 0.0119(17) 0.0030(17) C20 0.041(2) 0.0337(17) 0.044(2) -0.0017(16) 0.0207(18) -0.0062(15) C21 0.0218(17) 0.0310(15) 0.0215(15) -0.0032(12) 0.0027(13) -0.0009(12) C22 0.050(2) 0.0281(16) 0.0298(18) 0.0016(14) 0.0008(17) 0.0085(15) C23 0.049(2) 0.0339(17) 0.0203(16) 0.0033(13) -0.0006(16) 0.0059(16) C24 0.0255(17) 0.0321(15) 0.0214(16) 0.0005(12) 0.0049(13) 0.0013(13) C25 0.0311(19) 0.0306(15) 0.0282(17) 0.0017(14) 0.0072(15) 0.0072(14) C26 0.0277(18) 0.0350(16) 0.0191(15) 0.0017(13) 0.0020(13) 0.0057(13) C27 0.0268(18) 0.0349(17) 0.0280(18) -0.0056(14) 0.0034(15) -0.0002(14) N27 0.051(2) 0.0446(18) 0.0258(16) -0.0075(14) 0.0016(16) 0.0158(15) O27 0.0543(18) 0.0437(14) 0.0242(13) -0.0063(11) -0.0004(12) 0.0112(12) C28 0.046(2) 0.0417(19) 0.0181(16) -0.0006(13) 0.0040(16) 0.0156(16) _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 N12 2.089(3) 3_666 ? Ag1 N12 2.089(3) . ? B1 F1 1.381(8) . ? B1 F3 1.385(8) . ? B1 F2 1.396(8) . ? B1 F4 1.423(8) . ? B2 F5 1.380(9) . ? B2 F6 1.398(9) . ? B2 F8 1.402(9) . ? B2 F7 1.403(9) . ? N10 C11 1.345(5) . ? N10 C18 1.382(4) . ? N10 C28 1.448(5) . ? C11 N12 1.314(5) . ? C11 H11A 0.9500 . ? N12 C13 1.387(4) . ? C13 C14 1.386(4) . ? C13 C18 1.386(4) . ? C14 C15 1.372(5) . ? C14 H14A 0.9500 . ? C15 C16 1.416(5) . ? C15 C19 1.512(5) . ? C16 C17 1.389(5) . ? C16 C20 1.497(5) . ? C17 C18 1.387(5) . ? C17 H17A 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.375(5) . ? C21 C26 1.390(4) . ? C21 C27 1.495(4) . ? C22 C23 1.390(5) . ? C22 H22A 0.9500 . ? C23 C24 1.376(5) . ? C23 H23A 0.9500 . ? C24 C25 1.389(4) . ? C24 C28 1.506(5) . ? C25 C26 1.375(5) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 O27 1.234(4) . ? C27 N27 1.317(5) . ? N27 H27A 0.80(5) . ? N27 H27B 0.80(5) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? 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 N12 Ag1 N12 180.0 3_666 . ? F1 B1 F3 109.9(7) . . ? F1 B1 F2 112.5(7) . . ? F3 B1 F2 110.0(7) . . ? F1 B1 F4 108.0(7) . . ? F3 B1 F4 110.5(7) . . ? F2 B1 F4 106.0(7) . . ? F5 B2 F6 111.3(9) . . ? F5 B2 F8 109.9(8) . . ? F6 B2 F8 108.2(8) . . ? F5 B2 F7 107.4(8) . . ? F6 B2 F7 110.8(8) . . ? F8 B2 F7 109.2(8) . . ? C11 N10 C18 107.1(3) . . ? C11 N10 C28 125.0(3) . . ? C18 N10 C28 127.9(3) . . ? N12 C11 N10 112.6(3) . . ? N12 C11 H11A 123.7 . . ? N10 C11 H11A 123.7 . . ? C11 N12 C13 105.5(3) . . ? C11 N12 Ag1 126.4(3) . . ? C13 N12 Ag1 127.7(2) . . ? C14 C13 C18 120.8(3) . . ? C14 C13 N12 130.0(3) . . ? C18 C13 N12 109.2(3) . . ? C15 C14 C13 118.7(3) . . ? C15 C14 H14A 120.7 . . ? C13 C14 H14A 120.7 . . ? C14 C15 C16 120.7(3) . . ? C14 C15 C19 119.4(3) . . ? C16 C15 C19 119.9(3) . . ? C17 C16 C15 120.6(3) . . ? C17 C16 C20 118.6(3) . . ? C15 C16 C20 120.8(3) . . ? C18 C17 C16 117.7(3) . . ? C18 C17 H17A 121.2 . . ? C16 C17 H17A 121.2 . . ? N10 C18 C13 105.5(3) . . ? N10 C18 C17 132.9(3) . . ? C13 C18 C17 121.6(3) . . ? C15 C19 H19A 109.5 . . ? C15 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C15 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C16 C20 H20A 109.5 . . ? C16 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C16 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 118.8(3) . . ? C22 C21 C27 123.5(3) . . ? C26 C21 C27 117.7(3) . . ? C21 C22 C23 120.6(3) . . ? C21 C22 H22A 119.7 . . ? C23 C22 H22A 119.7 . . ? C24 C23 C22 120.5(3) . . ? C24 C23 H23A 119.8 . . ? C22 C23 H23A 119.8 . . ? C23 C24 C25 118.9(3) . . ? C23 C24 C28 122.4(3) . . ? C25 C24 C28 118.8(3) . . ? C26 C25 C24 120.6(3) . . ? C26 C25 H25A 119.7 . . ? C24 C25 H25A 119.7 . . ? C25 C26 C21 120.5(3) . . ? C25 C26 H26A 119.7 . . ? C21 C26 H26A 119.7 . . ? O27 C27 N27 121.4(3) . . ? O27 C27 C21 120.7(3) . . ? N27 C27 C21 117.9(3) . . ? C27 N27 H27A 120(3) . . ? C27 N27 H27B 117(3) . . ? H27A N27 H27B 122(5) . . ? N10 C28 C24 113.8(3) . . ? N10 C28 H28A 108.8 . . ? C24 C28 H28A 108.8 . . ? N10 C28 H28B 108.8 . . ? C24 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C18 N10 C11 N12 0.7(4) . . . . ? C28 N10 C11 N12 -177.4(3) . . . . ? N10 C11 N12 C13 -0.4(4) . . . . ? N10 C11 N12 Ag1 -173.9(2) . . . . ? C11 N12 C13 C14 178.9(3) . . . . ? Ag1 N12 C13 C14 -7.7(5) . . . . ? C11 N12 C13 C18 -0.1(4) . . . . ? Ag1 N12 C13 C18 173.4(2) . . . . ? C18 C13 C14 C15 -0.8(5) . . . . ? N12 C13 C14 C15 -179.7(3) . . . . ? C13 C14 C15 C16 -1.0(5) . . . . ? C13 C14 C15 C19 178.4(3) . . . . ? C14 C15 C16 C17 1.4(5) . . . . ? C19 C15 C16 C17 -178.0(3) . . . . ? C14 C15 C16 C20 -178.9(3) . . . . ? C19 C15 C16 C20 1.7(5) . . . . ? C15 C16 C17 C18 -0.1(5) . . . . ? C20 C16 C17 C18 -179.8(3) . . . . ? C11 N10 C18 C13 -0.7(3) . . . . ? C28 N10 C18 C13 177.3(3) . . . . ? C11 N10 C18 C17 178.4(3) . . . . ? C28 N10 C18 C17 -3.6(5) . . . . ? C14 C13 C18 N10 -178.6(3) . . . . ? N12 C13 C18 N10 0.5(3) . . . . ? C14 C13 C18 C17 2.2(5) . . . . ? N12 C13 C18 C17 -178.8(3) . . . . ? C16 C17 C18 N10 179.3(3) . . . . ? C16 C17 C18 C13 -1.7(5) . . . . ? C26 C21 C22 C23 -0.1(6) . . . . ? C27 C21 C22 C23 178.5(3) . . . . ? C21 C22 C23 C24 0.1(6) . . . . ? C22 C23 C24 C25 -0.1(6) . . . . ? C22 C23 C24 C28 -179.7(4) . . . . ? C23 C24 C25 C26 0.1(5) . . . . ? C28 C24 C25 C26 179.7(4) . . . . ? C24 C25 C26 C21 -0.1(5) . . . . ? C22 C21 C26 C25 0.1(5) . . . . ? C27 C21 C26 C25 -178.6(3) . . . . ? C22 C21 C27 O27 178.8(4) . . . . ? C26 C21 C27 O27 -2.5(5) . . . . ? C22 C21 C27 N27 -2.1(5) . . . . ? C26 C21 C27 N27 176.6(3) . . . . ? C11 N10 C28 C24 74.7(4) . . . . ? C18 N10 C28 C24 -103.0(4) . . . . ? C23 C24 C28 N10 23.9(5) . . . . ? C25 C24 C28 N10 -155.7(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N27 H27A O27 0.80(5) 2.13(5) 2.929(4) 178(5) 3 N27 H27B F2 0.80(5) 2.20(5) 2.902(11) 148(5) 2_545 _diffrn_measured_fraction_theta_max 0.930 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.930 _refine_diff_density_max 0.590 _refine_diff_density_min -1.773 _refine_diff_density_rms 0.136 #END data_4 _database_code_depnum_ccdc_archive 'CCDC 267469' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis{2-methyl-3-[(benzamide-4-yl)methyl]benzimidaol-1-yl}silver(I) (AsF6) ; _chemical_name_common ;bis(2-methyl-3-((benzamide-4-yl)methyl)benzimidaol-1- yl)silver(i) (AsF6) ; _chemical_melting_point ? _chemical_formula_moiety ; (C16 H15 N3 O)2 Ag (As F6) (C H4 O) ; _chemical_formula_sum 'C33 H34 Ag As F6 N6 O3' _chemical_formula_weight 859.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 '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 P2(1)/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 7.3084(4) _cell_length_b 18.5828(11) _cell_length_c 25.1620(15) _cell_angle_alpha 90.00 _cell_angle_beta 96.8060(10) _cell_angle_gamma 90.00 _cell_volume 3393.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5510 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 29.10 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_min 0.10 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_max 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.682 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 1.639 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.791 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 38915 _diffrn_reflns_av_R_equivalents 0.0316 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 30.02 _reflns_number_total 9874 _reflns_number_gt 8254 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9874 _refine_ls_number_parameters 486 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0382 _refine_ls_wR_factor_ref 0.1133 _refine_ls_wR_factor_gt 0.1073 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.002 _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 C1S C 0.9224(18) 1.0023(7) 0.0616(6) 0.088(4) Uiso 0.40 1 d PD A 1 H1A H 0.9073 0.9623 0.0862 0.133 Uiso 0.40 1 calc PR A 1 H1B H 0.9679 0.9837 0.0292 0.133 Uiso 0.40 1 calc PR A 1 H1C H 0.8033 1.0260 0.0520 0.133 Uiso 0.40 1 calc PR A 1 O1S O 1.0493(11) 1.0520(4) 0.0866(3) 0.079(2) Uiso 0.40 1 d PD A 1 H1S H 1.0417 1.0525 0.1197 0.094 Uiso 0.40 1 calc PR A 1 C2S C 0.724(4) 0.9626(14) 0.0256(6) 0.070(6) Uiso 0.20 1 d PD B 2 H2A H 0.8445 0.9442 0.0407 0.106 Uiso 0.20 1 calc PR B 2 H2B H 0.6266 0.9357 0.0407 0.106 Uiso 0.20 1 calc PR B 2 H2C H 0.7143 1.0137 0.0345 0.106 Uiso 0.20 1 calc PR B 2 O2S O 0.7024(19) 0.9540(8) -0.0316(5) 0.053(3) Uiso 0.20 1 d PD B 2 H2S H 0.5931 0.9424 -0.0422 0.063 Uiso 0.20 1 calc PR B 2 C3S C 0.850(3) 0.9668(16) 0.0035(13) 0.094(8) Uiso 0.20 1 d PD C 3 H3A H 0.8759 0.9935 0.0371 0.141 Uiso 0.20 1 calc PR C 3 H3B H 0.9027 0.9927 -0.0251 0.141 Uiso 0.20 1 calc PR C 3 H3C H 0.9052 0.9188 0.0077 0.141 Uiso 0.20 1 calc PR C 3 O3S O 0.655(2) 0.9603(12) -0.0101(9) 0.091(5) Uiso 0.20 1 d PD C 3 H3S H 0.6076 0.9438 0.0163 0.109 Uiso 0.20 1 calc PR C 3 C4S C 0.815(3) 0.9670(9) 0.0301(8) 0.049(4) Uiso 0.20 1 d PD D 4 H4A H 0.8024 0.9739 -0.0088 0.073 Uiso 0.20 1 calc PR D 4 H4B H 0.7734 0.9186 0.0383 0.073 Uiso 0.20 1 calc PR D 4 H4C H 0.9450 0.9727 0.0446 0.073 Uiso 0.20 1 calc PR D 4 O4S O 0.705(2) 1.0199(7) 0.0540(7) 0.072(4) Uiso 0.20 1 d PD D 4 H4S H 0.6330 0.9990 0.0726 0.086 Uiso 0.20 1 calc PR D 4 As1 As 0.40554(7) 0.02478(3) 0.30534(2) 0.02386(10) Uani 0.929(2) 1 d PD E 1 F1A F 0.5221(3) 0.03254(14) 0.36807(8) 0.0610(7) Uani 0.929(2) 1 d PD E 1 F2A F 0.4114(3) 0.11618(9) 0.29752(8) 0.0442(5) Uani 0.929(2) 1 d PD E 1 F3A F 0.2860(3) 0.01885(11) 0.24231(9) 0.0524(6) Uani 0.929(2) 1 d PD E 1 F4A F 0.3903(3) -0.06612(11) 0.31125(14) 0.0755(8) Uani 0.929(2) 1 d PD E 1 F5A F 0.6094(2) 0.01612(11) 0.27898(9) 0.0439(5) Uani 0.929(2) 1 d PD E 1 F6A F 0.2010(3) 0.03415(11) 0.33222(8) 0.0403(5) Uiso 0.929(2) 1 d PD E 1 As2 As 0.4092(11) 0.0124(4) 0.3126(3) 0.02386(10) Uani 0.071(2) 1 d PD E 2 F1B F 0.478(3) 0.0859(8) 0.3499(7) 0.0610(7) Uani 0.071(2) 1 d PD E 2 F2B F 0.376(3) 0.0676(9) 0.2564(6) 0.0442(5) Uani 0.071(2) 1 d PD E 2 F3B F 0.340(3) -0.0578(9) 0.2699(8) 0.0524(6) Uani 0.071(2) 1 d PD E 2 F4B F 0.436(3) -0.0447(10) 0.3645(7) 0.0755(8) Uani 0.071(2) 1 d PD E 2 F5B F 0.6323(16) -0.0008(12) 0.3004(9) 0.0439(5) Uani 0.071(2) 1 d PD E 2 F6B F 0.1800(16) 0.0268(11) 0.3171(9) 0.0403(5) Uiso 0.071(2) 1 d PD E 2 Ag1 Ag 0.18216(2) 0.520462(9) 0.045831(7) 0.01990(6) Uani 1 1 d . . . N11 N 0.1568(2) 0.74102(10) 0.08499(7) 0.0188(3) Uani 1 1 d . . . C12 C 0.1566(3) 0.66910(12) 0.09422(8) 0.0183(4) Uani 1 1 d . . . N13 N 0.1926(2) 0.63175(11) 0.05136(7) 0.0189(4) Uani 1 1 d . . . C14 C 0.2188(3) 0.68257(12) 0.01210(9) 0.0191(4) Uani 1 1 d . . . C15 C 0.2640(3) 0.67386(14) -0.03971(9) 0.0244(5) Uani 1 1 d . . . H15 H 0.2834 0.6275 -0.0540 0.029 Uiso 1 1 calc R . . C16 C 0.2793(3) 0.73571(14) -0.06957(9) 0.0274(5) Uani 1 1 d . . . H16 H 0.3109 0.7316 -0.1050 0.033 Uiso 1 1 calc R . . C17 C 0.2494(3) 0.80397(14) -0.04901(10) 0.0278(5) Uani 1 1 d . . . H17 H 0.2575 0.8449 -0.0712 0.033 Uiso 1 1 calc R . . C18 C 0.2083(3) 0.81352(13) 0.00281(9) 0.0237(4) Uani 1 1 d . . . H18 H 0.1903 0.8600 0.0171 0.028 Uiso 1 1 calc R . . C19 C 0.1949(3) 0.75160(12) 0.03274(9) 0.0192(4) Uani 1 1 d . . . C20 C 0.1180(3) 0.63679(12) 0.14552(9) 0.0232(4) Uani 1 1 d . . . H20A H 0.1254 0.5843 0.1432 0.035 Uiso 1 1 calc R . . H20B H -0.0059 0.6507 0.1529 0.035 Uiso 1 1 calc R . . H20C H 0.2089 0.6540 0.1745 0.035 Uiso 1 1 calc R . . C21 C 0.6614(3) 0.89997(11) 0.17262(8) 0.0195(4) Uani 1 1 d . . . C22 C 0.5139(3) 0.93950(12) 0.14781(11) 0.0300(5) Uani 1 1 d . . . H22 H 0.5291 0.9894 0.1412 0.036 Uiso 1 1 calc R . . C23 C 0.3446(3) 0.90709(13) 0.13250(11) 0.0297(5) Uani 1 1 d . . . H23 H 0.2452 0.9351 0.1159 0.036 Uiso 1 1 calc R . . C24 C 0.3193(3) 0.83455(12) 0.14120(9) 0.0198(4) Uani 1 1 d . . . C25 C 0.4665(3) 0.79448(12) 0.16638(8) 0.0199(4) Uani 1 1 d . . . H25 H 0.4507 0.7446 0.1729 0.024 Uiso 1 1 calc R . . C26 C 0.6356(3) 0.82676(12) 0.18199(8) 0.0196(4) Uani 1 1 d . . . H26 H 0.7344 0.7989 0.1992 0.024 Uiso 1 1 calc R . . C27 C 0.8395(3) 0.93834(11) 0.18762(9) 0.0203(4) Uani 1 1 d . . . N27 N 0.9729(3) 0.90478(10) 0.21889(8) 0.0239(4) Uani 1 1 d . . . H27A H 1.0792 0.9263 0.2278 0.029 Uiso 1 1 calc R . . H27B H 0.9545 0.8610 0.2306 0.029 Uiso 1 1 calc R . . O27 O 0.8627(2) 1.00021(9) 0.17066(8) 0.0273(4) Uani 1 1 d . . . C28 C 0.1368(3) 0.79827(12) 0.12364(9) 0.0220(4) Uani 1 1 d . . . H28A H 0.0871 0.7778 0.1553 0.026 Uiso 1 1 calc R . . H28B H 0.0479 0.8345 0.1073 0.026 Uiso 1 1 calc R . . N31 N 0.1811(2) 0.29979(10) 0.08570(7) 0.0187(3) Uani 1 1 d . . . C32 C 0.1462(3) 0.37040(12) 0.09220(9) 0.0204(4) Uani 1 1 d . . . N33 N 0.1782(2) 0.40919(11) 0.04942(7) 0.0191(4) Uani 1 1 d . . . C34 C 0.2356(3) 0.35977(11) 0.01280(9) 0.0185(4) Uani 1 1 d . . . C35 C 0.2835(3) 0.37089(13) -0.03874(9) 0.0222(4) Uani 1 1 d . . . H35 H 0.2844 0.4177 -0.0539 0.027 Uiso 1 1 calc R . . C36 C 0.3297(3) 0.31058(13) -0.06663(9) 0.0248(5) Uani 1 1 d . . . H36 H 0.3614 0.3160 -0.1019 0.030 Uiso 1 1 calc R . . C37 C 0.3306(3) 0.24192(14) -0.04397(9) 0.0253(5) Uani 1 1 d . . . H37 H 0.3630 0.2018 -0.0644 0.030 Uiso 1 1 calc R . . C38 C 0.2854(3) 0.23045(12) 0.00763(9) 0.0226(4) Uani 1 1 d . . . H38 H 0.2870 0.1838 0.0231 0.027 Uiso 1 1 calc R . . C39 C 0.2378(3) 0.29126(12) 0.03507(9) 0.0194(4) Uani 1 1 d . . . C40 C 0.0761(3) 0.40209(13) 0.14021(9) 0.0263(5) Uani 1 1 d . . . H40A H 0.0626 0.4543 0.1355 0.039 Uiso 1 1 calc R . . H40B H 0.1634 0.3920 0.1720 0.039 Uiso 1 1 calc R . . H40C H -0.0438 0.3809 0.1447 0.039 Uiso 1 1 calc R . . C41 C 0.7175(3) 0.20374(11) 0.20622(8) 0.0164(4) Uani 1 1 d . . . C42 C 0.6331(3) 0.27079(11) 0.20898(8) 0.0195(4) Uani 1 1 d . . . H42 H 0.6975 0.3090 0.2281 0.023 Uiso 1 1 calc R . . C43 C 0.4564(3) 0.28211(12) 0.18409(9) 0.0218(4) Uani 1 1 d . . . H43 H 0.4006 0.3280 0.1865 0.026 Uiso 1 1 calc R . . C44 C 0.3596(3) 0.22730(12) 0.15570(8) 0.0194(4) Uani 1 1 d . . . C45 C 0.4402(3) 0.15972(12) 0.15524(9) 0.0239(4) Uani 1 1 d . . . H45 H 0.3733 0.1211 0.1375 0.029 Uiso 1 1 calc R . . C46 C 0.6178(3) 0.14778(12) 0.18037(9) 0.0225(4) Uani 1 1 d . . . H46 H 0.6708 0.1011 0.1798 0.027 Uiso 1 1 calc R . . C47 C 0.9156(3) 0.19779(11) 0.22950(8) 0.0180(4) Uani 1 1 d . . . N47 N 1.0021(3) 0.13523(10) 0.22481(8) 0.0222(4) Uani 1 1 d . . . H47A H 1.1192 0.1308 0.2374 0.027 Uiso 1 1 calc R . . H47B H 0.9422 0.0984 0.2091 0.027 Uiso 1 1 calc R . . O47 O 0.9969(2) 0.25063(9) 0.25149(6) 0.0236(3) Uani 1 1 d . . . C48 C 0.1725(3) 0.24217(12) 0.12515(9) 0.0225(4) Uani 1 1 d . . . H48A H 0.1254 0.1977 0.1066 0.027 Uiso 1 1 calc R . . H48B H 0.0854 0.2561 0.1506 0.027 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 As1 0.01744(12) 0.0171(2) 0.0359(2) -0.00203(14) -0.00148(13) 0.00088(13) F1A 0.0406(11) 0.108(2) 0.0315(11) 0.0074(11) -0.0089(8) 0.0109(11) F2A 0.0539(11) 0.0212(8) 0.0596(12) -0.0011(8) 0.0152(9) -0.0065(7) F3A 0.0325(9) 0.0725(16) 0.0481(12) -0.0274(10) -0.0126(8) 0.0079(9) F4A 0.0720(16) 0.0190(10) 0.136(3) 0.0059(12) 0.0158(16) 0.0084(9) F5A 0.0237(8) 0.0634(14) 0.0446(12) -0.0150(9) 0.0045(8) 0.0052(7) As2 0.01744(12) 0.0171(2) 0.0359(2) -0.00203(14) -0.00148(13) 0.00088(13) F1B 0.0406(11) 0.108(2) 0.0315(11) 0.0074(11) -0.0089(8) 0.0109(11) F2B 0.0539(11) 0.0212(8) 0.0596(12) -0.0011(8) 0.0152(9) -0.0065(7) F3B 0.0325(9) 0.0725(16) 0.0481(12) -0.0274(10) -0.0126(8) 0.0079(9) F4B 0.0720(16) 0.0190(10) 0.136(3) 0.0059(12) 0.0158(16) 0.0084(9) F5B 0.0237(8) 0.0634(14) 0.0446(12) -0.0150(9) 0.0045(8) 0.0052(7) Ag1 0.01943(9) 0.01849(10) 0.02104(10) -0.00163(6) -0.00060(6) 0.00060(5) N11 0.0172(8) 0.0202(9) 0.0188(8) 0.0002(7) 0.0013(6) -0.0004(6) C12 0.0151(8) 0.0214(10) 0.0179(9) -0.0003(8) -0.0002(7) -0.0009(7) N13 0.0162(8) 0.0218(9) 0.0180(9) -0.0006(7) -0.0004(6) 0.0003(6) C14 0.0119(8) 0.0250(11) 0.0198(10) 0.0004(8) -0.0010(7) -0.0018(7) C15 0.0154(9) 0.0347(13) 0.0225(11) -0.0030(9) -0.0007(8) 0.0005(8) C16 0.0168(9) 0.0464(15) 0.0186(10) 0.0040(10) 0.0006(8) -0.0026(9) C17 0.0190(10) 0.0365(13) 0.0273(12) 0.0116(10) -0.0005(8) -0.0041(9) C18 0.0179(9) 0.0253(11) 0.0271(11) 0.0060(9) -0.0004(8) -0.0010(8) C19 0.0134(8) 0.0253(11) 0.0183(9) 0.0017(8) -0.0014(7) -0.0005(7) C20 0.0266(11) 0.0227(11) 0.0206(10) 0.0002(8) 0.0043(8) -0.0004(8) C21 0.0216(9) 0.0164(10) 0.0199(10) -0.0047(8) 0.0003(8) 0.0005(7) C22 0.0300(11) 0.0144(10) 0.0428(14) 0.0007(9) -0.0072(10) 0.0010(8) C23 0.0248(10) 0.0180(11) 0.0432(14) -0.0005(10) -0.0082(10) 0.0053(8) C24 0.0190(9) 0.0187(10) 0.0215(10) -0.0046(8) 0.0013(8) 0.0011(7) C25 0.0213(10) 0.0175(10) 0.0210(10) 0.0002(8) 0.0026(8) 0.0004(8) C26 0.0204(9) 0.0197(10) 0.0186(9) -0.0003(8) 0.0015(7) 0.0025(8) C27 0.0233(10) 0.0173(10) 0.0203(10) -0.0039(8) 0.0031(8) 0.0005(8) N27 0.0233(9) 0.0195(9) 0.0277(10) -0.0001(7) -0.0023(7) -0.0027(7) O27 0.0261(8) 0.0168(7) 0.0379(10) 0.0008(7) -0.0009(7) -0.0020(6) C28 0.0188(9) 0.0192(10) 0.0279(11) -0.0031(8) 0.0026(8) 0.0027(8) N31 0.0165(8) 0.0201(9) 0.0188(8) 0.0006(7) -0.0008(6) 0.0006(6) C32 0.0160(9) 0.0236(11) 0.0204(10) -0.0024(8) -0.0028(7) -0.0008(7) N33 0.0179(8) 0.0211(9) 0.0180(9) -0.0015(7) 0.0002(7) -0.0001(6) C34 0.0126(8) 0.0212(10) 0.0206(10) -0.0008(8) -0.0026(7) 0.0009(7) C35 0.0186(9) 0.0251(11) 0.0221(11) 0.0013(8) -0.0004(8) 0.0009(8) C36 0.0188(9) 0.0345(13) 0.0207(10) -0.0020(9) 0.0011(8) 0.0020(9) C37 0.0172(9) 0.0301(12) 0.0278(12) -0.0076(9) -0.0010(8) 0.0045(8) C38 0.0166(9) 0.0221(11) 0.0281(11) -0.0023(9) -0.0014(8) 0.0031(8) C39 0.0130(8) 0.0238(11) 0.0206(10) -0.0021(8) -0.0015(7) 0.0002(7) C40 0.0293(11) 0.0258(12) 0.0237(11) -0.0037(9) 0.0025(9) 0.0033(9) C41 0.0183(9) 0.0161(9) 0.0144(9) 0.0026(7) 0.0005(7) -0.0003(7) C42 0.0235(10) 0.0169(10) 0.0174(9) -0.0012(7) -0.0009(8) 0.0002(8) C43 0.0210(10) 0.0204(10) 0.0235(10) -0.0003(8) 0.0009(8) 0.0030(8) C44 0.0180(9) 0.0232(10) 0.0171(9) 0.0034(8) 0.0023(7) -0.0015(8) C45 0.0225(10) 0.0178(10) 0.0295(12) -0.0002(8) -0.0044(9) -0.0044(8) C46 0.0221(10) 0.0159(10) 0.0284(11) 0.0018(8) -0.0013(8) -0.0009(8) C47 0.0202(9) 0.0180(10) 0.0153(9) 0.0025(7) -0.0002(7) -0.0004(7) N47 0.0218(9) 0.0176(9) 0.0255(9) -0.0006(7) -0.0040(7) 0.0021(7) O47 0.0217(7) 0.0193(7) 0.0281(8) -0.0032(6) -0.0040(6) -0.0023(6) C48 0.0178(9) 0.0236(11) 0.0255(11) 0.0067(9) -0.0001(8) -0.0016(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 C1S O1S 1.405(9) . ? C1S H1A 0.9800 . ? C1S H1B 0.9800 . ? C1S H1C 0.9800 . ? O1S H1S 0.8400 . ? C2S O2S 1.438(10) . ? C2S H2A 0.9800 . ? C2S H2B 0.9800 . ? C2S H2C 0.9800 . ? O2S H2S 0.8400 . ? C3S O3S 1.433(10) . ? C3S H3A 0.9800 . ? C3S H3B 0.9800 . ? C3S H3C 0.9800 . ? O3S H3S 0.8400 . ? C4S O4S 1.447(10) . ? C4S H4A 0.9800 . ? C4S H4B 0.9800 . ? C4S H4C 0.9800 . ? O4S H4S 0.8400 . ? As1 F4A 1.700(2) . ? As1 F5A 1.7086(18) . ? As1 F1A 1.709(2) . ? As1 F2A 1.7109(18) . ? As1 F3A 1.721(2) . ? As1 F6A 1.7211(19) . ? As2 F4B 1.675(9) . ? As2 F1B 1.700(9) . ? As2 F5B 1.713(8) . ? As2 F6B 1.713(8) . ? As2 F3B 1.726(8) . ? As2 F2B 1.740(8) . ? Ag1 N33 2.070(2) . ? Ag1 N13 2.073(2) . ? N11 C12 1.356(3) . ? N11 C19 1.390(3) . ? N11 C28 1.460(3) . ? C12 N13 1.334(3) . ? C12 C20 1.481(3) . ? N13 C14 1.396(3) . ? C14 C15 1.392(3) . ? C14 C19 1.403(3) . ? C15 C16 1.385(3) . ? C15 H15 0.9500 . ? C16 C17 1.397(4) . ? C16 H16 0.9500 . ? C17 C18 1.384(3) . ? C17 H17 0.9500 . ? C18 C19 1.385(3) . ? C18 H18 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.390(3) . ? C21 C26 1.397(3) . ? C21 C27 1.493(3) . ? C22 C23 1.389(3) . ? C22 H22 0.9500 . ? C23 C24 1.382(3) . ? C23 H23 0.9500 . ? C24 C25 1.397(3) . ? C24 C28 1.513(3) . ? C25 C26 1.388(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 O27 1.245(3) . ? C27 N27 1.333(3) . ? N27 H27A 0.8800 . ? N27 H27B 0.8800 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? N31 C32 1.350(3) . ? N31 C39 1.394(3) . ? N31 C48 1.466(3) . ? C32 N33 1.339(3) . ? C32 C40 1.488(3) . ? N33 C34 1.400(3) . ? C34 C39 1.390(3) . ? C34 C35 1.398(3) . ? C35 C36 1.385(3) . ? C35 H35 0.9500 . ? C36 C37 1.397(4) . ? C36 H36 0.9500 . ? C37 C38 1.394(3) . ? C37 H37 0.9500 . ? C38 C39 1.390(3) . ? C38 H38 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C46 1.387(3) . ? C41 C42 1.396(3) . ? C41 C47 1.500(3) . ? C42 C43 1.383(3) . ? C42 H42 0.9500 . ? C43 C44 1.389(3) . ? C43 H43 0.9500 . ? C44 C45 1.388(3) . ? C44 C48 1.512(3) . ? C45 C46 1.392(3) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 O47 1.243(3) . ? C47 N47 1.335(3) . ? N47 H47A 0.8800 . ? N47 H47B 0.8800 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? 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 O1S C1S H1A 109.5 . . ? O1S C1S H1B 109.5 . . ? H1A C1S H1B 109.5 . . ? O1S C1S H1C 109.5 . . ? H1A C1S H1C 109.5 . . ? H1B C1S H1C 109.5 . . ? O2S C2S H2A 109.5 . . ? O2S C2S H2B 109.5 . . ? H2A C2S H2B 109.5 . . ? O2S C2S H2C 109.5 . . ? H2A C2S H2C 109.5 . . ? H2B C2S H2C 109.5 . . ? C2S O2S H2S 109.5 . . ? O3S C3S H3A 109.5 . . ? O3S C3S H3B 109.5 . . ? H3A C3S H3B 109.5 . . ? O3S C3S H3C 109.5 . . ? H3A C3S H3C 109.5 . . ? H3B C3S H3C 109.5 . . ? O4S C4S H4A 109.5 . . ? O4S C4S H4B 109.5 . . ? H4A C4S H4B 109.5 . . ? O4S C4S H4C 109.5 . . ? H4A C4S H4C 109.5 . . ? H4B C4S H4C 109.5 . . ? F4A As1 F5A 90.54(11) . . ? F4A As1 F1A 91.92(14) . . ? F5A As1 F1A 90.25(11) . . ? F4A As1 F2A 177.36(13) . . ? F5A As1 F2A 90.81(10) . . ? F1A As1 F2A 90.34(11) . . ? F4A As1 F3A 89.18(14) . . ? F5A As1 F3A 90.40(10) . . ? F1A As1 F3A 178.71(12) . . ? F2A As1 F3A 88.54(10) . . ? F4A As1 F6A 89.85(11) . . ? F5A As1 F6A 179.49(10) . . ? F1A As1 F6A 89.41(11) . . ? F2A As1 F6A 88.81(9) . . ? F3A As1 F6A 89.94(10) . . ? F4B As2 F1B 94.5(8) . . ? F4B As2 F5B 91.2(8) . . ? F1B As2 F5B 89.3(8) . . ? F4B As2 F6B 94.2(8) . . ? F1B As2 F6B 93.8(8) . . ? F5B As2 F6B 173.5(9) . . ? F4B As2 F3B 90.3(8) . . ? F1B As2 F3B 175.1(9) . . ? F5B As2 F3B 89.7(8) . . ? F6B As2 F3B 86.7(8) . . ? F4B As2 F2B 176.7(9) . . ? F1B As2 F2B 88.8(7) . . ? F5B As2 F2B 89.0(8) . . ? F6B As2 F2B 85.4(7) . . ? F3B As2 F2B 86.4(7) . . ? N33 Ag1 N13 173.67(7) . . ? C12 N11 C19 107.80(18) . . ? C12 N11 C28 126.99(19) . . ? C19 N11 C28 125.02(18) . . ? N13 C12 N11 111.71(19) . . ? N13 C12 C20 124.7(2) . . ? N11 C12 C20 123.56(19) . . ? C12 N13 C14 106.06(19) . . ? C12 N13 Ag1 124.33(15) . . ? C14 N13 Ag1 129.35(15) . . ? C15 C14 N13 130.7(2) . . ? C15 C14 C19 120.5(2) . . ? N13 C14 C19 108.85(19) . . ? C16 C15 C14 117.1(2) . . ? C16 C15 H15 121.5 . . ? C14 C15 H15 121.5 . . ? C15 C16 C17 121.8(2) . . ? C15 C16 H16 119.1 . . ? C17 C16 H16 119.1 . . ? C18 C17 C16 121.8(2) . . ? C18 C17 H17 119.1 . . ? C16 C17 H17 119.1 . . ? C17 C18 C19 116.3(2) . . ? C17 C18 H18 121.9 . . ? C19 C18 H18 121.9 . . ? C18 C19 N11 131.8(2) . . ? C18 C19 C14 122.6(2) . . ? N11 C19 C14 105.58(18) . . ? C12 C20 H20A 109.5 . . ? C12 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C12 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 118.5(2) . . ? C22 C21 C27 117.89(19) . . ? C26 C21 C27 123.60(19) . . ? C23 C22 C21 120.9(2) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? C24 C23 C22 120.7(2) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C24 C25 118.8(2) . . ? C23 C24 C28 121.24(19) . . ? C25 C24 C28 119.99(19) . . ? C26 C25 C24 120.7(2) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C21 120.43(19) . . ? C25 C26 H26 119.8 . . ? C21 C26 H26 119.8 . . ? O27 C27 N27 121.0(2) . . ? O27 C27 C21 120.29(19) . . ? N27 C27 C21 118.71(19) . . ? C27 N27 H27A 120.0 . . ? C27 N27 H27B 120.0 . . ? H27A N27 H27B 120.0 . . ? N11 C28 C24 111.40(17) . . ? N11 C28 H28A 109.3 . . ? C24 C28 H28A 109.3 . . ? N11 C28 H28B 109.3 . . ? C24 C28 H28B 109.3 . . ? H28A C28 H28B 108.0 . . ? C32 N31 C39 107.57(18) . . ? C32 N31 C48 127.14(19) . . ? C39 N31 C48 125.20(19) . . ? N33 C32 N31 111.9(2) . . ? N33 C32 C40 123.3(2) . . ? N31 C32 C40 124.8(2) . . ? C32 N33 C34 105.69(19) . . ? C32 N33 Ag1 125.27(15) . . ? C34 N33 Ag1 128.30(15) . . ? C39 C34 C35 121.1(2) . . ? C39 C34 N33 109.00(19) . . ? C35 C34 N33 129.9(2) . . ? C36 C35 C34 116.9(2) . . ? C36 C35 H35 121.5 . . ? C34 C35 H35 121.5 . . ? C35 C36 C37 121.5(2) . . ? C35 C36 H36 119.3 . . ? C37 C36 H36 119.3 . . ? C38 C37 C36 122.0(2) . . ? C38 C37 H37 119.0 . . ? C36 C37 H37 119.0 . . ? C39 C38 C37 116.1(2) . . ? C39 C38 H38 122.0 . . ? C37 C38 H38 122.0 . . ? C38 C39 C34 122.4(2) . . ? C38 C39 N31 131.7(2) . . ? C34 C39 N31 105.88(18) . . ? C32 C40 H40A 109.5 . . ? C32 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C32 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C46 C41 C42 118.79(18) . . ? C46 C41 C47 123.86(19) . . ? C42 C41 C47 117.28(18) . . ? C43 C42 C41 120.53(19) . . ? C43 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C42 C43 C44 120.9(2) . . ? C42 C43 H43 119.6 . . ? C44 C43 H43 119.6 . . ? C45 C44 C43 118.46(19) . . ? C45 C44 C48 121.36(19) . . ? C43 C44 C48 120.16(19) . . ? C44 C45 C46 121.0(2) . . ? C44 C45 H45 119.5 . . ? C46 C45 H45 119.5 . . ? C41 C46 C45 120.2(2) . . ? C41 C46 H46 119.9 . . ? C45 C46 H46 119.9 . . ? O47 C47 N47 121.36(19) . . ? O47 C47 C41 120.25(19) . . ? N47 C47 C41 118.37(18) . . ? C47 N47 H47A 120.0 . . ? C47 N47 H47B 120.0 . . ? H47A N47 H47B 120.0 . . ? N31 C48 C44 111.66(17) . . ? N31 C48 H48A 109.3 . . ? C44 C48 H48A 109.3 . . ? N31 C48 H48B 109.3 . . ? C44 C48 H48B 109.3 . . ? H48A C48 H48B 108.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C19 N11 C12 N13 0.1(2) . . . . ? C28 N11 C12 N13 -175.03(18) . . . . ? C19 N11 C12 C20 -178.94(18) . . . . ? C28 N11 C12 C20 5.9(3) . . . . ? N11 C12 N13 C14 0.4(2) . . . . ? C20 C12 N13 C14 179.45(19) . . . . ? N11 C12 N13 Ag1 -174.19(13) . . . . ? C20 C12 N13 Ag1 4.9(3) . . . . ? C12 N13 C14 C15 178.3(2) . . . . ? Ag1 N13 C14 C15 -7.5(3) . . . . ? C12 N13 C14 C19 -0.8(2) . . . . ? Ag1 N13 C14 C19 173.45(13) . . . . ? N13 C14 C15 C16 179.6(2) . . . . ? C19 C14 C15 C16 -1.5(3) . . . . ? C14 C15 C16 C17 -0.5(3) . . . . ? C15 C16 C17 C18 2.0(3) . . . . ? C16 C17 C18 C19 -1.3(3) . . . . ? C17 C18 C19 N11 179.9(2) . . . . ? C17 C18 C19 C14 -0.8(3) . . . . ? C12 N11 C19 C18 178.8(2) . . . . ? C28 N11 C19 C18 -5.9(3) . . . . ? C12 N11 C19 C14 -0.6(2) . . . . ? C28 N11 C19 C14 174.70(18) . . . . ? C15 C14 C19 C18 2.2(3) . . . . ? N13 C14 C19 C18 -178.61(18) . . . . ? C15 C14 C19 N11 -178.31(18) . . . . ? N13 C14 C19 N11 0.8(2) . . . . ? C26 C21 C22 C23 -0.2(4) . . . . ? C27 C21 C22 C23 179.6(2) . . . . ? C21 C22 C23 C24 -0.5(4) . . . . ? C22 C23 C24 C25 0.9(4) . . . . ? C22 C23 C24 C28 -178.7(2) . . . . ? C23 C24 C25 C26 -0.5(3) . . . . ? C28 C24 C25 C26 179.0(2) . . . . ? C24 C25 C26 C21 -0.2(3) . . . . ? C22 C21 C26 C25 0.5(3) . . . . ? C27 C21 C26 C25 -179.3(2) . . . . ? C22 C21 C27 O27 -11.4(3) . . . . ? C26 C21 C27 O27 168.4(2) . . . . ? C22 C21 C27 N27 169.3(2) . . . . ? C26 C21 C27 N27 -10.9(3) . . . . ? C12 N11 C28 C24 104.7(2) . . . . ? C19 N11 C28 C24 -69.7(3) . . . . ? C23 C24 C28 N11 119.4(2) . . . . ? C25 C24 C28 N11 -60.2(3) . . . . ? C39 N31 C32 N33 -0.7(2) . . . . ? C48 N31 C32 N33 175.99(18) . . . . ? C39 N31 C32 C40 177.81(19) . . . . ? C48 N31 C32 C40 -5.5(3) . . . . ? N31 C32 N33 C34 0.7(2) . . . . ? C40 C32 N33 C34 -177.88(19) . . . . ? N31 C32 N33 Ag1 -170.16(13) . . . . ? C40 C32 N33 Ag1 11.3(3) . . . . ? C32 N33 C34 C39 -0.4(2) . . . . ? Ag1 N33 C34 C39 170.08(13) . . . . ? C32 N33 C34 C35 178.8(2) . . . . ? Ag1 N33 C34 C35 -10.8(3) . . . . ? C39 C34 C35 C36 1.1(3) . . . . ? N33 C34 C35 C36 -177.9(2) . . . . ? C34 C35 C36 C37 -0.8(3) . . . . ? C35 C36 C37 C38 0.0(3) . . . . ? C36 C37 C38 C39 0.5(3) . . . . ? C37 C38 C39 C34 -0.2(3) . . . . ? C37 C38 C39 N31 178.0(2) . . . . ? C35 C34 C39 C38 -0.6(3) . . . . ? N33 C34 C39 C38 178.59(18) . . . . ? C35 C34 C39 N31 -179.26(18) . . . . ? N33 C34 C39 N31 0.0(2) . . . . ? C32 N31 C39 C38 -178.0(2) . . . . ? C48 N31 C39 C38 5.2(3) . . . . ? C32 N31 C39 C34 0.4(2) . . . . ? C48 N31 C39 C34 -176.34(18) . . . . ? C46 C41 C42 C43 -3.2(3) . . . . ? C47 C41 C42 C43 174.05(19) . . . . ? C41 C42 C43 C44 -0.3(3) . . . . ? C42 C43 C44 C45 3.4(3) . . . . ? C42 C43 C44 C48 -175.2(2) . . . . ? C43 C44 C45 C46 -3.2(3) . . . . ? C48 C44 C45 C46 175.5(2) . . . . ? C42 C41 C46 C45 3.4(3) . . . . ? C47 C41 C46 C45 -173.6(2) . . . . ? C44 C45 C46 C41 -0.3(4) . . . . ? C46 C41 C47 O47 179.0(2) . . . . ? C42 C41 C47 O47 2.0(3) . . . . ? C46 C41 C47 N47 0.6(3) . . . . ? C42 C41 C47 N47 -176.50(19) . . . . ? C32 N31 C48 C44 -95.1(2) . . . . ? C39 N31 C48 C44 81.1(2) . . . . ? C45 C44 C48 N31 -121.2(2) . . . . ? C43 C44 C48 N31 57.4(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N27 H27B O47 0.88 2.12 2.962(3) 159.4 2_755 N47 H47B O27 0.88 2.11 2.977(3) 166.2 1_545 N27 H27A F3A 0.88 2.29 3.124(3) 158.3 1_665 N47 H47A F2B 0.88 2.22 3.027(18) 152.7 1_655 O1S H1S O27 0.84 2.17 2.818(8) 134.1 . _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 30.02 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.379 _refine_diff_density_min -0.840 _refine_diff_density_rms 0.107 #END data_5 _database_code_depnum_ccdc_archive 'CCDC 267470' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 3-[(2-methylbenzimidazol-1-yl)methyl]benzamide, Ag (AsF6) ; _chemical_name_common '3-((2-methylbenzimidazol-1-yl)methyl)benzamide, Ag (AsF6)' _chemical_melting_point ? _chemical_formula_moiety ; (C16 H15 N3 O)2 Ag (As F6) (C H4 O)0.5 ; _chemical_formula_sum 'C32.50 H32 Ag As F6 N6 O2.50' _chemical_formula_weight 843.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8443(8) _cell_length_b 12.1157(7) _cell_length_c 13.3329(8) _cell_angle_alpha 66.333(3) _cell_angle_beta 69.670(3) _cell_angle_gamma 87.960(3) _cell_volume 1631.16(17) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 6643 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 27.70 _exptl_crystal_description prism _exptl_crystal_colour gold _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.717 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 846 _exptl_absorpt_coefficient_mu 1.702 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.639 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details multi-scan _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 11734 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_sigmaI/netI 0.0593 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 27.88 _reflns_number_total 7133 _reflns_number_gt 5783 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.6000P] 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 7133 _refine_ls_number_parameters 458 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.1361 _refine_ls_wR_factor_gt 0.1286 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.044 _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 O1S O 0.0116(8) -0.1558(8) 0.1196(7) 0.078(2) Uani 0.50 1 d PD A -1 H1S H 0.0673 -0.1866 0.0858 0.094 Uiso 0.50 1 calc PR A -1 C1S C -0.0214(16) -0.0603(14) 0.0355(13) 0.099(5) Uani 0.50 1 d PD A -1 H1A H -0.1072 -0.0544 0.0683 0.149 Uiso 0.50 1 calc PR A -1 H1B H -0.0048 -0.0760 -0.0338 0.149 Uiso 0.50 1 calc PR A -1 H1C H 0.0251 0.0154 0.0140 0.149 Uiso 0.50 1 calc PR A -1 Ag1 Ag 0.09356(3) 0.26120(3) 0.48390(3) 0.03963(11) Uani 1 1 d . . . As1 As 0.53805(3) 0.24400(4) 0.48935(3) 0.03500(12) Uani 1 1 d . . . F1 F 0.5815(3) 0.1898(4) 0.3859(4) 0.0988(14) Uani 1 1 d . . . F2 F 0.4936(3) 0.3023(3) 0.5928(3) 0.0653(8) Uani 1 1 d . . . F3 F 0.5683(4) 0.1182(3) 0.5878(3) 0.0906(11) Uani 1 1 d . . . F4 F 0.6837(3) 0.3029(4) 0.4436(3) 0.0926(12) Uani 1 1 d . . . F5 F 0.5053(4) 0.3683(4) 0.3920(3) 0.1123(15) Uani 1 1 d . . . F6 F 0.3929(2) 0.1815(3) 0.5412(3) 0.0747(9) Uani 1 1 d . . . N11 N 0.0280(3) 0.4549(3) 0.7014(3) 0.0284(6) Uani 1 1 d . . . C12 C 0.0982(3) 0.3950(3) 0.6412(3) 0.0327(7) Uani 1 1 d . . . N13 N 0.0367(3) 0.3475(3) 0.5989(3) 0.0335(7) Uani 1 1 d . . . C14 C -0.0793(4) 0.3780(3) 0.6339(3) 0.0331(7) Uani 1 1 d . . . C15 C -0.1792(4) 0.3525(4) 0.6111(4) 0.0431(9) Uani 1 1 d . . . H15 H -0.1746 0.3089 0.5655 0.052 Uiso 1 1 calc R . . C16 C -0.2852(4) 0.3947(5) 0.6587(4) 0.0561(12) Uani 1 1 d . . . H16 H -0.3552 0.3775 0.6469 0.067 Uiso 1 1 calc R . . C17 C -0.2917(4) 0.4619(5) 0.7240(5) 0.0562(12) Uani 1 1 d . . . H17 H -0.3653 0.4903 0.7537 0.067 Uiso 1 1 calc R . . C18 C -0.1932(3) 0.4875(4) 0.7456(4) 0.0408(9) Uani 1 1 d . . . H18 H -0.1975 0.5320 0.7903 0.049 Uiso 1 1 calc R . . C19 C -0.0868(3) 0.4446(3) 0.6984(3) 0.0288(7) Uani 1 1 d . . . C20 C 0.2265(4) 0.3824(4) 0.6293(4) 0.0483(10) Uani 1 1 d . . . H20A H 0.2605 0.3377 0.5818 0.072 Uiso 1 1 calc R . . H20B H 0.2309 0.3390 0.7066 0.072 Uiso 1 1 calc R . . H20C H 0.2722 0.4623 0.5918 0.072 Uiso 1 1 calc R . . C21 C 0.2257(3) 0.4314(3) 0.9687(3) 0.0276(7) Uani 1 1 d . . . C22 C 0.2014(3) 0.4918(3) 0.8663(3) 0.0275(7) Uani 1 1 d . B . H22 H 0.2578 0.5554 0.8021 0.033 Uiso 1 1 calc R . . C23 C 0.0952(3) 0.4595(3) 0.8579(3) 0.0273(7) Uani 1 1 d . . . C24 C 0.0119(3) 0.3668(3) 0.9534(3) 0.0349(8) Uani 1 1 d . B . H24 H -0.0613 0.3449 0.9494 0.042 Uiso 1 1 calc R . . C25 C 0.0364(4) 0.3065(4) 1.0544(3) 0.0405(9) Uani 1 1 d . . . H25 H -0.0200 0.2431 1.1190 0.049 Uiso 1 1 calc R B . C26 C 0.1422(3) 0.3384(3) 1.0615(3) 0.0330(7) Uani 1 1 d . B . H26 H 0.1579 0.2961 1.1308 0.040 Uiso 1 1 calc R . . C27A C 0.3403(3) 0.4612(3) 0.9819(3) 0.0291(7) Uani 0.759(8) 1 d PD B 1 N27A N 0.4251(4) 0.5473(4) 0.8883(4) 0.0431(12) Uani 0.759(8) 1 d PD B 1 H27A H 0.4938 0.5639 0.8923 0.052 Uiso 0.759(8) 1 calc PR B 1 H27B H 0.4111 0.5863 0.8239 0.052 Uiso 0.759(8) 1 calc PR B 1 O27A O 0.3561(4) 0.4047(4) 1.0734(4) 0.0377(10) Uani 0.759(8) 1 d PD B 1 C27B C 0.3403(3) 0.4612(3) 0.9819(3) 0.0291(7) Uani 0.241(8) 1 d PD B 2 N27B N 0.3824(14) 0.5776(11) 0.9379(14) 0.0431(12) Uani 0.241(8) 1 d PD B 2 H27C H 0.4418 0.5986 0.9534 0.052 Uiso 0.241(8) 1 calc PR B 2 H27D H 0.3506 0.6328 0.8937 0.052 Uiso 0.241(8) 1 calc PR B 2 O27B O 0.3877(15) 0.3881(14) 1.0429(13) 0.0377(10) Uani 0.241(8) 1 d PD B 2 C28 C 0.0687(3) 0.5305(3) 0.7477(3) 0.0300(7) Uani 1 1 d . B . H28A H 0.0061 0.5824 0.7646 0.036 Uiso 1 1 calc R . . H28B H 0.1423 0.5836 0.6869 0.036 Uiso 1 1 calc R . . N31 N 0.2086(3) 0.0548(3) 0.2813(3) 0.0304(6) Uani 1 1 d . . . C32 C 0.2259(3) 0.1331(3) 0.3247(3) 0.0312(7) Uani 1 1 d . . . N33 N 0.1225(3) 0.1694(3) 0.3742(3) 0.0311(6) Uani 1 1 d . . . C34 C 0.0319(3) 0.1115(3) 0.3616(3) 0.0301(7) Uani 1 1 d . . . C35 C -0.0918(4) 0.1165(3) 0.3972(3) 0.0365(8) Uani 1 1 d . . . H35 H -0.1283 0.1650 0.4369 0.044 Uiso 1 1 calc R . . C36 C -0.1595(4) 0.0479(4) 0.3727(4) 0.0415(9) Uani 1 1 d . . . H36 H -0.2440 0.0491 0.3966 0.050 Uiso 1 1 calc R . . C37 C -0.1056(4) -0.0237(3) 0.3128(4) 0.0401(9) Uani 1 1 d . . . H37 H -0.1542 -0.0691 0.2967 0.048 Uiso 1 1 calc R . . C38 C 0.0183(3) -0.0286(3) 0.2769(3) 0.0343(8) Uani 1 1 d . . . H38 H 0.0552 -0.0763 0.2366 0.041 Uiso 1 1 calc R . . C39 C 0.0855(3) 0.0398(3) 0.3030(3) 0.0294(7) Uani 1 1 d . . . C40 C 0.3447(4) 0.1728(4) 0.3193(4) 0.0419(9) Uani 1 1 d . . . H40A H 0.3375 0.2398 0.3425 0.063 Uiso 1 1 calc R . . H40B H 0.4029 0.1989 0.2396 0.063 Uiso 1 1 calc R . . H40C H 0.3721 0.1058 0.3721 0.063 Uiso 1 1 calc R . . C41 C 0.3289(3) -0.0212(4) -0.0596(3) 0.0390(8) Uani 1 1 d . . . C42 C 0.3057(3) -0.0551(3) 0.0589(3) 0.0352(8) Uani 1 1 d . . . H42 H 0.2775 -0.1364 0.1122 0.042 Uiso 1 1 calc R . . C43 C 0.3234(3) 0.0285(3) 0.0999(3) 0.0351(8) Uani 1 1 d . . . C44 C 0.3655(4) 0.1477(4) 0.0209(4) 0.0463(10) Uani 1 1 d . . . H44 H 0.3784 0.2054 0.0475 0.056 Uiso 1 1 calc R . . C45 C 0.3884(5) 0.1819(4) -0.0966(4) 0.0590(13) Uani 1 1 d . . . H45 H 0.4170 0.2632 -0.1498 0.071 Uiso 1 1 calc R . . C46 C 0.3701(4) 0.0990(4) -0.1370(4) 0.0513(11) Uani 1 1 d . . . H46 H 0.3856 0.1238 -0.2175 0.062 Uiso 1 1 calc R . . C47 C 0.3063(4) -0.1161(5) -0.0977(4) 0.0508(11) Uani 1 1 d . . . N47 N 0.3575(4) -0.0897(4) -0.2121(4) 0.0623(11) Uani 1 1 d . . . H47A H 0.3477 -0.1422 -0.2385 0.075 Uiso 1 1 calc R . . H47B H 0.4007 -0.0198 -0.2603 0.075 Uiso 1 1 calc R . . O47 O 0.2454(4) -0.2120(4) -0.0270(4) 0.0822(12) Uani 1 1 d . . . C48 C 0.2999(4) -0.0098(3) 0.2279(3) 0.0368(8) Uani 1 1 d . . . H48A H 0.2727 -0.0971 0.2699 0.044 Uiso 1 1 calc R . . H48B H 0.3759 0.0046 0.2370 0.044 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1S 0.083(6) 0.090(5) 0.066(5) -0.046(5) -0.014(4) -0.008(4) C1S 0.097(11) 0.140(13) 0.081(11) -0.059(10) -0.041(9) 0.021(11) Ag1 0.0553(2) 0.04220(18) 0.03337(18) -0.02291(14) -0.02141(14) 0.00767(13) As1 0.02609(19) 0.0538(2) 0.0300(2) -0.01929(18) -0.01319(16) 0.00100(15) F1 0.070(2) 0.196(4) 0.107(3) -0.127(3) -0.047(2) 0.050(2) F2 0.0500(16) 0.099(2) 0.075(2) -0.0630(18) -0.0227(15) 0.0070(14) F3 0.114(3) 0.085(2) 0.073(2) -0.0242(18) -0.047(2) 0.044(2) F4 0.0376(16) 0.149(3) 0.086(3) -0.057(2) -0.0027(16) -0.0294(18) F5 0.125(4) 0.112(3) 0.070(2) -0.005(2) -0.043(2) 0.047(3) F6 0.0382(15) 0.117(3) 0.087(2) -0.065(2) -0.0155(15) -0.0091(15) N11 0.0283(14) 0.0358(14) 0.0298(15) -0.0165(12) -0.0168(12) 0.0013(11) C12 0.0392(19) 0.0354(17) 0.0300(18) -0.0154(15) -0.0181(16) 0.0076(14) N13 0.0446(18) 0.0345(15) 0.0287(16) -0.0158(13) -0.0186(14) 0.0067(13) C14 0.044(2) 0.0322(17) 0.0247(17) -0.0086(14) -0.0171(16) -0.0049(14) C15 0.049(2) 0.046(2) 0.040(2) -0.0154(18) -0.0236(19) -0.0107(17) C16 0.043(2) 0.077(3) 0.055(3) -0.024(2) -0.027(2) -0.016(2) C17 0.030(2) 0.080(3) 0.060(3) -0.029(3) -0.018(2) 0.005(2) C18 0.0316(19) 0.056(2) 0.040(2) -0.0239(19) -0.0138(17) 0.0018(16) C19 0.0291(17) 0.0328(16) 0.0256(17) -0.0094(14) -0.0138(14) -0.0028(13) C20 0.042(2) 0.064(3) 0.056(3) -0.037(2) -0.025(2) 0.021(2) C21 0.0275(16) 0.0331(16) 0.0269(17) -0.0146(14) -0.0123(14) 0.0011(13) C22 0.0278(16) 0.0299(15) 0.0274(17) -0.0107(13) -0.0137(14) -0.0022(12) C23 0.0262(16) 0.0346(16) 0.0276(17) -0.0158(14) -0.0138(14) 0.0031(13) C24 0.0257(17) 0.046(2) 0.0333(19) -0.0143(16) -0.0130(15) -0.0056(14) C25 0.0340(19) 0.048(2) 0.031(2) -0.0064(17) -0.0116(16) -0.0112(16) C26 0.0346(18) 0.0403(18) 0.0235(17) -0.0100(15) -0.0131(15) -0.0024(14) C27A 0.0302(17) 0.0323(16) 0.0312(18) -0.0149(14) -0.0166(15) 0.0033(13) N27A 0.028(2) 0.060(3) 0.033(3) -0.003(2) -0.019(2) -0.0122(19) O27A 0.030(3) 0.055(2) 0.027(2) -0.0133(17) -0.014(2) -0.0054(16) C27B 0.0302(17) 0.0323(16) 0.0312(18) -0.0149(14) -0.0166(15) 0.0033(13) N27B 0.028(2) 0.060(3) 0.033(3) -0.003(2) -0.019(2) -0.0122(19) O27B 0.030(3) 0.055(2) 0.027(2) -0.0133(17) -0.014(2) -0.0054(16) C28 0.0315(17) 0.0327(16) 0.0344(19) -0.0168(15) -0.0179(15) 0.0001(13) N31 0.0331(15) 0.0368(15) 0.0284(15) -0.0166(13) -0.0154(13) 0.0032(12) C32 0.0390(19) 0.0352(17) 0.0236(17) -0.0111(14) -0.0171(15) -0.0004(14) N33 0.0389(16) 0.0348(14) 0.0256(15) -0.0152(12) -0.0154(13) 0.0037(12) C34 0.0375(18) 0.0324(16) 0.0203(16) -0.0096(13) -0.0116(14) 0.0009(14) C35 0.041(2) 0.0395(19) 0.0282(18) -0.0113(15) -0.0152(16) 0.0070(15) C36 0.0293(19) 0.050(2) 0.038(2) -0.0109(18) -0.0127(17) 0.0003(16) C37 0.040(2) 0.043(2) 0.038(2) -0.0107(17) -0.0212(18) -0.0086(16) C38 0.040(2) 0.0356(17) 0.0312(19) -0.0135(15) -0.0170(16) -0.0012(14) C39 0.0316(17) 0.0361(17) 0.0217(16) -0.0111(14) -0.0114(14) -0.0007(13) C40 0.040(2) 0.054(2) 0.040(2) -0.0207(19) -0.0231(18) -0.0001(17) C41 0.0287(18) 0.059(2) 0.036(2) -0.0275(19) -0.0098(16) 0.0057(16) C42 0.0301(18) 0.045(2) 0.0328(19) -0.0182(16) -0.0115(15) 0.0026(15) C43 0.0298(18) 0.0446(19) 0.036(2) -0.0215(17) -0.0129(16) 0.0095(15) C44 0.053(3) 0.044(2) 0.041(2) -0.0235(19) -0.010(2) 0.0055(18) C45 0.073(3) 0.047(2) 0.036(2) -0.010(2) -0.003(2) 0.000(2) C46 0.055(3) 0.065(3) 0.028(2) -0.018(2) -0.0087(19) 0.010(2) C47 0.033(2) 0.081(3) 0.058(3) -0.045(3) -0.018(2) 0.003(2) N47 0.059(3) 0.093(3) 0.058(3) -0.054(2) -0.020(2) 0.006(2) O47 0.082(3) 0.093(3) 0.078(3) -0.050(2) -0.015(2) -0.029(2) C48 0.038(2) 0.0435(19) 0.036(2) -0.0193(17) -0.0196(17) 0.0118(16) _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 O1S C1S 1.407(13) . ? O1S H1S 0.8300 . ? C1S H1A 0.9700 . ? C1S H1B 0.9700 . ? C1S H1C 0.9700 . ? Ag1 N13 2.102(3) . ? Ag1 N33 2.103(3) . ? As1 F1 1.675(3) . ? As1 F5 1.685(3) . ? As1 F6 1.690(3) . ? As1 F3 1.690(3) . ? As1 F4 1.692(3) . ? As1 F2 1.711(3) . ? N11 C12 1.351(4) . ? N11 C19 1.386(4) . ? N11 C28 1.465(4) . ? C12 N13 1.325(5) . ? C12 C20 1.481(5) . ? N13 C14 1.378(5) . ? C14 C19 1.379(5) . ? C14 C15 1.393(5) . ? C15 C16 1.379(7) . ? C15 H15 0.9400 . ? C16 C17 1.395(7) . ? C16 H16 0.9400 . ? C17 C18 1.368(6) . ? C17 H17 0.9400 . ? C18 C19 1.385(5) . ? C18 H18 0.9400 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 H20C 0.9700 . ? C21 C26 1.374(5) . ? C21 C22 1.391(5) . ? C21 C27A 1.503(5) . ? C22 C23 1.384(4) . ? C22 H22 0.9400 . ? C23 C24 1.384(5) . ? C23 C28 1.511(5) . ? C24 C25 1.378(5) . ? C24 H24 0.9400 . ? C25 C26 1.369(5) . ? C25 H25 0.9400 . ? C26 H26 0.9400 . ? C27A O27A 1.212(5) . ? C27A N27A 1.346(5) . ? N27A H27A 0.8700 . ? N27A H27B 0.8700 . ? N27B H27C 0.8700 . ? N27B H27D 0.8700 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? N31 C32 1.347(4) . ? N31 C39 1.389(4) . ? N31 C48 1.463(4) . ? C32 N33 1.327(5) . ? C32 C40 1.472(5) . ? N33 C34 1.395(5) . ? C34 C35 1.382(5) . ? C34 C39 1.389(5) . ? C35 C36 1.375(6) . ? C35 H35 0.9400 . ? C36 C37 1.400(6) . ? C36 H36 0.9400 . ? C37 C38 1.384(5) . ? C37 H37 0.9400 . ? C38 C39 1.383(5) . ? C38 H38 0.9400 . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 H40C 0.9700 . ? C41 C46 1.385(6) . ? C41 C42 1.388(5) . ? C41 C47 1.496(6) . ? C42 C43 1.381(5) . ? C42 H42 0.9400 . ? C43 C44 1.382(6) . ? C43 C48 1.499(5) . ? C44 C45 1.375(6) . ? C44 H44 0.9400 . ? C45 C46 1.370(7) . ? C45 H45 0.9400 . ? C46 H46 0.9400 . ? C47 O47 1.211(6) . ? C47 N47 1.332(6) . ? N47 H47A 0.8700 . ? N47 H47B 0.8700 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? 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 C1S O1S H1S 109.5 . . ? O1S C1S H1A 109.5 . . ? O1S C1S H1B 109.5 . . ? H1A C1S H1B 109.5 . . ? O1S C1S H1C 109.5 . . ? H1A C1S H1C 109.5 . . ? H1B C1S H1C 109.5 . . ? N13 Ag1 N33 171.38(13) . . ? F1 As1 F5 88.0(2) . . ? F1 As1 F6 92.64(17) . . ? F5 As1 F6 89.1(2) . . ? F1 As1 F3 92.0(2) . . ? F5 As1 F3 178.9(2) . . ? F6 As1 F3 89.8(2) . . ? F1 As1 F4 88.70(19) . . ? F5 As1 F4 93.2(2) . . ? F6 As1 F4 177.39(19) . . ? F3 As1 F4 87.9(2) . . ? F1 As1 F2 178.8(2) . . ? F5 As1 F2 90.85(19) . . ? F6 As1 F2 87.61(14) . . ? F3 As1 F2 89.18(17) . . ? F4 As1 F2 91.10(16) . . ? C12 N11 C19 107.3(3) . . ? C12 N11 C28 126.5(3) . . ? C19 N11 C28 125.7(3) . . ? N13 C12 N11 111.6(3) . . ? N13 C12 C20 125.6(3) . . ? N11 C12 C20 122.8(3) . . ? C12 N13 C14 106.0(3) . . ? C12 N13 Ag1 131.3(3) . . ? C14 N13 Ag1 122.3(2) . . ? N13 C14 C19 109.5(3) . . ? N13 C14 C15 129.5(3) . . ? C19 C14 C15 121.0(4) . . ? C16 C15 C14 116.6(4) . . ? C16 C15 H15 121.7 . . ? C14 C15 H15 121.7 . . ? C15 C16 C17 121.9(4) . . ? C15 C16 H16 119.0 . . ? C17 C16 H16 119.0 . . ? C18 C17 C16 121.4(4) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C17 C18 C19 116.7(4) . . ? C17 C18 H18 121.6 . . ? C19 C18 H18 121.6 . . ? C14 C19 C18 122.4(3) . . ? C14 C19 N11 105.6(3) . . ? C18 C19 N11 132.0(3) . . ? C12 C20 H20A 109.5 . . ? C12 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C12 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C26 C21 C22 118.7(3) . . ? C26 C21 C27A 118.2(3) . . ? C22 C21 C27A 123.2(3) . . ? C23 C22 C21 120.9(3) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C24 C23 C22 119.2(3) . . ? C24 C23 C28 121.1(3) . . ? C22 C23 C28 119.6(3) . . ? C25 C24 C23 119.8(3) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C26 C25 C24 120.5(4) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C21 120.9(3) . . ? C25 C26 H26 119.6 . . ? C21 C26 H26 119.6 . . ? O27A C27A N27A 122.1(4) . . ? O27A C27A C21 119.8(4) . . ? N27A C27A C21 117.9(3) . . ? C27A N27A H27A 120.0 . . ? C27A N27A H27B 120.0 . . ? H27A N27A H27B 120.0 . . ? H27C N27B H27D 120.0 . . ? N11 C28 C23 114.1(3) . . ? N11 C28 H28A 108.7 . . ? C23 C28 H28A 108.7 . . ? N11 C28 H28B 108.7 . . ? C23 C28 H28B 108.7 . . ? H28A C28 H28B 107.6 . . ? C32 N31 C39 107.4(3) . . ? C32 N31 C48 127.2(3) . . ? C39 N31 C48 125.3(3) . . ? N33 C32 N31 111.8(3) . . ? N33 C32 C40 124.0(3) . . ? N31 C32 C40 124.2(3) . . ? C32 N33 C34 106.3(3) . . ? C32 N33 Ag1 126.8(2) . . ? C34 N33 Ag1 125.5(2) . . ? C35 C34 C39 121.1(3) . . ? C35 C34 N33 130.6(3) . . ? C39 C34 N33 108.3(3) . . ? C36 C35 C34 117.5(3) . . ? C36 C35 H35 121.2 . . ? C34 C35 H35 121.2 . . ? C35 C36 C37 121.5(4) . . ? C35 C36 H36 119.2 . . ? C37 C36 H36 119.2 . . ? C38 C37 C36 121.0(4) . . ? C38 C37 H37 119.5 . . ? C36 C37 H37 119.5 . . ? C39 C38 C37 117.1(3) . . ? C39 C38 H38 121.5 . . ? C37 C38 H38 121.5 . . ? C38 C39 N31 132.0(3) . . ? C38 C39 C34 121.8(3) . . ? N31 C39 C34 106.1(3) . . ? C32 C40 H40A 109.5 . . ? C32 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C32 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C46 C41 C42 118.7(4) . . ? C46 C41 C47 122.9(4) . . ? C42 C41 C47 118.3(4) . . ? C43 C42 C41 121.2(4) . . ? C43 C42 H42 119.4 . . ? C41 C42 H42 119.4 . . ? C42 C43 C44 119.0(4) . . ? C42 C43 C48 120.7(3) . . ? C44 C43 C48 120.3(4) . . ? C45 C44 C43 120.0(4) . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C46 C45 C44 120.8(4) . . ? C46 C45 H45 119.6 . . ? C44 C45 H45 119.6 . . ? C45 C46 C41 120.2(4) . . ? C45 C46 H46 119.9 . . ? C41 C46 H46 119.9 . . ? O47 C47 N47 122.5(4) . . ? O47 C47 C41 121.0(4) . . ? N47 C47 C41 116.5(5) . . ? C47 N47 H47A 120.0 . . ? C47 N47 H47B 120.0 . . ? H47A N47 H47B 120.0 . . ? N31 C48 C43 113.1(3) . . ? N31 C48 H48A 109.0 . . ? C43 C48 H48A 109.0 . . ? N31 C48 H48B 109.0 . . ? C43 C48 H48B 109.0 . . ? H48A C48 H48B 107.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C19 N11 C12 N13 0.5(4) . . . . ? C28 N11 C12 N13 -172.1(3) . . . . ? C19 N11 C12 C20 -177.6(4) . . . . ? C28 N11 C12 C20 9.8(6) . . . . ? N11 C12 N13 C14 -0.2(4) . . . . ? C20 C12 N13 C14 177.8(4) . . . . ? N11 C12 N13 Ag1 172.4(2) . . . . ? C20 C12 N13 Ag1 -9.6(6) . . . . ? C12 N13 C14 C19 -0.2(4) . . . . ? Ag1 N13 C14 C19 -173.6(2) . . . . ? C12 N13 C14 C15 178.7(4) . . . . ? Ag1 N13 C14 C15 5.3(5) . . . . ? N13 C14 C15 C16 179.6(4) . . . . ? C19 C14 C15 C16 -1.6(6) . . . . ? C14 C15 C16 C17 1.6(7) . . . . ? C15 C16 C17 C18 -1.2(8) . . . . ? C16 C17 C18 C19 0.7(7) . . . . ? N13 C14 C19 C18 -179.7(3) . . . . ? C15 C14 C19 C18 1.3(6) . . . . ? N13 C14 C19 N11 0.5(4) . . . . ? C15 C14 C19 N11 -178.5(3) . . . . ? C17 C18 C19 C14 -0.8(6) . . . . ? C17 C18 C19 N11 179.0(4) . . . . ? C12 N11 C19 C14 -0.6(4) . . . . ? C28 N11 C19 C14 172.1(3) . . . . ? C12 N11 C19 C18 179.7(4) . . . . ? C28 N11 C19 C18 -7.7(6) . . . . ? C26 C21 C22 C23 0.2(5) . . . . ? C27A C21 C22 C23 178.9(3) . . . . ? C21 C22 C23 C24 0.8(5) . . . . ? C21 C22 C23 C28 177.2(3) . . . . ? C22 C23 C24 C25 -1.2(5) . . . . ? C28 C23 C24 C25 -177.5(3) . . . . ? C23 C24 C25 C26 0.6(6) . . . . ? C24 C25 C26 C21 0.4(6) . . . . ? C22 C21 C26 C25 -0.8(5) . . . . ? C27A C21 C26 C25 -179.6(3) . . . . ? C26 C21 C27A O27A -1.0(5) . . . . ? C22 C21 C27A O27A -179.7(4) . . . . ? C26 C21 C27A N27A 176.0(4) . . . . ? C22 C21 C27A N27A -2.7(5) . . . . ? C12 N11 C28 C23 -76.2(4) . . . . ? C19 N11 C28 C23 112.5(4) . . . . ? C24 C23 C28 N11 -50.6(4) . . . . ? C22 C23 C28 N11 133.1(3) . . . . ? C39 N31 C32 N33 0.6(4) . . . . ? C48 N31 C32 N33 -175.7(3) . . . . ? C39 N31 C32 C40 179.9(3) . . . . ? C48 N31 C32 C40 3.6(6) . . . . ? N31 C32 N33 C34 -0.4(4) . . . . ? C40 C32 N33 C34 -179.8(3) . . . . ? N31 C32 N33 Ag1 166.5(2) . . . . ? C40 C32 N33 Ag1 -12.8(5) . . . . ? C32 N33 C34 C35 179.8(4) . . . . ? Ag1 N33 C34 C35 12.6(5) . . . . ? C32 N33 C34 C39 0.1(4) . . . . ? Ag1 N33 C34 C39 -167.1(2) . . . . ? C39 C34 C35 C36 0.0(5) . . . . ? N33 C34 C35 C36 -179.6(4) . . . . ? C34 C35 C36 C37 -0.6(6) . . . . ? C35 C36 C37 C38 0.5(6) . . . . ? C36 C37 C38 C39 0.1(6) . . . . ? C37 C38 C39 N31 179.4(4) . . . . ? C37 C38 C39 C34 -0.7(5) . . . . ? C32 N31 C39 C38 179.4(4) . . . . ? C48 N31 C39 C38 -4.2(6) . . . . ? C32 N31 C39 C34 -0.5(4) . . . . ? C48 N31 C39 C34 175.9(3) . . . . ? C35 C34 C39 C38 0.6(5) . . . . ? N33 C34 C39 C38 -179.7(3) . . . . ? C35 C34 C39 N31 -179.5(3) . . . . ? N33 C34 C39 N31 0.3(4) . . . . ? C46 C41 C42 C43 -0.2(6) . . . . ? C47 C41 C42 C43 -179.3(3) . . . . ? C41 C42 C43 C44 -0.3(6) . . . . ? C41 C42 C43 C48 -179.1(3) . . . . ? C42 C43 C44 C45 0.4(6) . . . . ? C48 C43 C44 C45 179.1(4) . . . . ? C43 C44 C45 C46 0.0(8) . . . . ? C44 C45 C46 C41 -0.5(8) . . . . ? C42 C41 C46 C45 0.5(7) . . . . ? C47 C41 C46 C45 179.7(4) . . . . ? C46 C41 C47 O47 -163.0(5) . . . . ? C42 C41 C47 O47 16.1(6) . . . . ? C46 C41 C47 N47 17.6(6) . . . . ? C42 C41 C47 N47 -163.3(4) . . . . ? C32 N31 C48 C43 -114.2(4) . . . . ? C39 N31 C48 C43 70.1(5) . . . . ? C42 C43 C48 N31 -121.2(4) . . . . ? C44 C43 C48 N31 60.1(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N27A H27A O27A 0.87 2.07 2.930(6) 172.0 2_667 N27B H27C O27B 0.87 2.05 2.88(2) 159.2 2_667 N47 H47A F1 0.87 2.15 2.898(5) 143.6 2_655 N47 H47B F3 0.87 2.36 3.181(6) 157.9 1_554 O1S H1S O47 0.83 2.22 3.021(9) 162.3 . _diffrn_measured_fraction_theta_max 0.918 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.918 _refine_diff_density_max 0.682 _refine_diff_density_min -1.195 _refine_diff_density_rms 0.120 #END data_6 _database_code_depnum_ccdc_archive 'CCDC 267471' _audit_creation_method SHELXL-97 _chemical_name_systematic ; (4-[(5,6-dimethylbenzimidazol-1-yl)methyl]benzamide)2, AgAsF6 ; _chemical_name_common '(4-((5,6-dimethylbenzimidazol-1-yl)methyl)benzamide)2, AgAsF6' _chemical_melting_point ? _chemical_formula_moiety ; (C17 H17 N3 O)2 Ag As F6 ; _chemical_formula_sum 'C34 H34 Ag As F6 N6 O2' _chemical_formula_weight 855.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1269(6) _cell_length_b 9.2459(5) _cell_length_c 10.0615(7) _cell_angle_alpha 97.921(4) _cell_angle_beta 89.950(4) _cell_angle_gamma 98.904(4) _cell_volume 830.64(9) _cell_formula_units_Z 1 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 2210 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 28.25 _exptl_crystal_description prism _exptl_crystal_colour gold _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.710 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 430 _exptl_absorpt_coefficient_mu 1.671 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.819 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS 2004/1' _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(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 6058 _diffrn_reflns_av_R_equivalents 0.0286 _diffrn_reflns_av_sigmaI/netI 0.0413 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 27.47 _reflns_number_total 3620 _reflns_number_gt 3241 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3620 _refine_ls_number_parameters 235 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0418 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.1083 _refine_ls_wR_factor_gt 0.1049 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.141 _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 0.0000 0.0000 0.02435(11) Uani 1 2 d S . . As1 As 0.0000 0.5000 0.0000 0.02403(12) Uani 1 2 d S . . F1 F 0.0090(3) 0.6554(2) 0.1155(2) 0.0633(6) Uani 1 1 d . . . F2 F 0.1834(2) 0.4997(3) 0.0277(2) 0.0598(6) Uani 1 1 d . . . F3 F -0.0428(3) 0.3889(3) 0.1197(2) 0.0749(7) Uani 1 1 d . . . N11 N 0.3236(2) 0.1820(2) 0.3049(2) 0.0201(4) Uani 1 1 d . . . C12 C 0.1954(3) 0.1766(3) 0.2380(2) 0.0215(5) Uani 1 1 d . . . H12 H 0.1273 0.2437 0.2605 0.026 Uiso 1 1 calc R . . N13 N 0.1747(2) 0.0666(2) 0.1370(2) 0.0211(4) Uani 1 1 d . . . C14 C 0.2982(3) -0.0041(2) 0.1398(2) 0.0190(4) Uani 1 1 d . . . C15 C 0.3344(3) -0.1254(2) 0.0553(2) 0.0217(5) Uani 1 1 d . . . H15 H 0.2704 -0.1734 -0.0172 0.026 Uiso 1 1 calc R . . C16 C 0.4661(3) -0.1737(2) 0.0802(3) 0.0230(5) Uani 1 1 d . . . C17 C 0.5610(3) -0.1023(2) 0.1890(2) 0.0228(5) Uani 1 1 d . . . C18 C 0.5249(3) 0.0193(2) 0.2724(2) 0.0222(5) Uani 1 1 d . . . H18 H 0.5884 0.0682 0.3450 0.027 Uiso 1 1 calc R . . C19 C 0.3920(3) 0.0665(2) 0.2452(2) 0.0194(4) Uani 1 1 d . . . C20 C 0.5073(3) -0.3055(3) -0.0073(3) 0.0329(6) Uani 1 1 d . . . H20A H 0.6115 -0.2844 -0.0324 0.049 Uiso 1 1 calc R . . H20B H 0.4441 -0.3274 -0.0885 0.049 Uiso 1 1 calc R . . H20C H 0.4934 -0.3910 0.0418 0.049 Uiso 1 1 calc R . . C21 C 0.7033(3) -0.1577(3) 0.2141(3) 0.0348(6) Uani 1 1 d . . . H21A H 0.7653 -0.1533 0.1347 0.052 Uiso 1 1 calc R . . H21B H 0.6813 -0.2602 0.2323 0.052 Uiso 1 1 calc R . . H21C H 0.7563 -0.0959 0.2915 0.052 Uiso 1 1 calc R . . C31 C 0.3140(3) 0.4256(2) 0.4390(2) 0.0215(5) Uani 1 1 d . . . C32 C 0.3317(3) 0.5178(3) 0.3408(2) 0.0254(5) Uani 1 1 d . . . H32 H 0.3895 0.4943 0.2645 0.030 Uiso 1 1 calc R . . C33 C 0.2655(3) 0.6445(3) 0.3532(2) 0.0230(5) Uani 1 1 d . . . H33 H 0.2758 0.7057 0.2843 0.028 Uiso 1 1 calc R . . C34 C 0.1845(3) 0.6818(2) 0.4659(2) 0.0197(4) Uani 1 1 d . . . C35 C 0.1711(3) 0.5927(3) 0.5669(2) 0.0245(5) Uani 1 1 d . . . H35 H 0.1188 0.6196 0.6458 0.029 Uiso 1 1 calc R . . C36 C 0.2342(3) 0.4642(3) 0.5525(2) 0.0249(5) Uani 1 1 d . . . H36 H 0.2227 0.4022 0.6208 0.030 Uiso 1 1 calc R . . C37 C 0.1077(3) 0.8148(2) 0.4822(2) 0.0220(5) Uani 1 1 d . . . N37 N 0.0663(3) 0.8620(3) 0.3715(2) 0.0285(5) Uani 1 1 d . . . H37A H 0.014(4) 0.936(4) 0.382(3) 0.034 Uiso 1 1 d . . . H37B H 0.085(4) 0.822(4) 0.300(4) 0.034 Uiso 1 1 d . . . O37 O 0.0844(2) 0.8763(2) 0.59540(18) 0.0334(4) Uani 1 1 d . . . C38 C 0.3827(3) 0.2856(3) 0.4236(2) 0.0281(5) Uani 1 1 d . . . H38A H 0.4915 0.3115 0.4160 0.034 Uiso 1 1 calc R . . H38B H 0.3633 0.2368 0.5048 0.034 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 0.01709(16) 0.02725(17) 0.02701(16) -0.00040(11) -0.00619(10) 0.00187(10) As1 0.0232(2) 0.0265(2) 0.02008(19) -0.00273(14) -0.00134(14) 0.00196(15) F1 0.0647(14) 0.0588(13) 0.0579(12) -0.0345(10) -0.0169(11) 0.0207(11) F2 0.0286(10) 0.0695(14) 0.0764(15) -0.0123(11) -0.0089(9) 0.0123(9) F3 0.0871(19) 0.0852(17) 0.0553(13) 0.0383(12) 0.0024(13) -0.0029(14) N11 0.0212(10) 0.0173(9) 0.0216(9) -0.0029(7) -0.0023(8) 0.0068(7) C12 0.0188(11) 0.0205(10) 0.0252(11) 0.0003(8) -0.0011(9) 0.0057(8) N13 0.0163(9) 0.0204(9) 0.0259(9) 0.0002(7) -0.0028(7) 0.0033(7) C14 0.0181(10) 0.0155(10) 0.0232(10) 0.0017(8) -0.0005(8) 0.0028(8) C15 0.0243(12) 0.0159(10) 0.0224(11) -0.0019(8) 0.0014(9) -0.0004(9) C16 0.0268(12) 0.0135(10) 0.0289(12) 0.0030(8) 0.0096(10) 0.0036(9) C17 0.0225(12) 0.0180(10) 0.0302(12) 0.0079(9) 0.0028(9) 0.0068(9) C18 0.0217(12) 0.0193(10) 0.0259(11) 0.0008(8) -0.0043(9) 0.0059(9) C19 0.0199(11) 0.0167(10) 0.0215(10) 0.0002(8) -0.0006(9) 0.0043(8) C20 0.0417(16) 0.0183(12) 0.0387(15) -0.0014(10) 0.0121(12) 0.0092(10) C21 0.0316(14) 0.0345(14) 0.0429(15) 0.0062(11) 0.0014(12) 0.0195(12) C31 0.0230(11) 0.0184(10) 0.0221(10) -0.0052(8) -0.0074(9) 0.0073(9) C32 0.0295(13) 0.0270(12) 0.0202(10) -0.0020(9) 0.0016(9) 0.0111(10) C33 0.0247(12) 0.0227(11) 0.0227(11) 0.0031(9) 0.0022(9) 0.0068(9) C34 0.0198(11) 0.0176(10) 0.0215(10) -0.0008(8) -0.0025(8) 0.0049(8) C35 0.0266(12) 0.0267(12) 0.0217(11) 0.0019(9) 0.0021(9) 0.0098(10) C36 0.0309(13) 0.0219(11) 0.0237(11) 0.0045(9) -0.0012(10) 0.0081(10) C37 0.0202(11) 0.0194(10) 0.0264(11) 0.0001(9) -0.0004(9) 0.0052(9) N37 0.0393(13) 0.0269(11) 0.0227(10) 0.0014(8) 0.0004(9) 0.0179(10) O37 0.0472(12) 0.0320(10) 0.0252(9) -0.0016(7) 0.0017(8) 0.0242(9) C38 0.0352(14) 0.0235(11) 0.0258(12) -0.0063(9) -0.0106(10) 0.0141(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N13 2.0707(19) 2 ? Ag1 N13 2.0707(19) . ? As1 F3 1.695(2) 2_565 ? As1 F3 1.695(2) . ? As1 F2 1.698(2) 2_565 ? As1 F2 1.698(2) . ? As1 F1 1.7102(17) . ? As1 F1 1.7102(17) 2_565 ? N11 C12 1.341(3) . ? N11 C19 1.385(3) . ? N11 C38 1.470(3) . ? C12 N13 1.326(3) . ? C12 H12 0.9500 . ? N13 C14 1.390(3) . ? C14 C19 1.386(3) . ? C14 C15 1.393(3) . ? C15 C16 1.380(4) . ? C15 H15 0.9500 . ? C16 C17 1.418(4) . ? C16 C20 1.499(3) . ? C17 C18 1.389(3) . ? C17 C21 1.502(3) . ? C18 C19 1.391(3) . ? C18 H18 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C31 C32 1.385(4) . ? C31 C36 1.389(3) . ? C31 C38 1.513(3) . ? C32 C33 1.390(3) . ? C32 H32 0.9500 . ? C33 C34 1.386(3) . ? C33 H33 0.9500 . ? C34 C35 1.387(3) . ? C34 C37 1.497(3) . ? C35 C36 1.389(3) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 O37 1.234(3) . ? C37 N37 1.327(3) . ? N37 H37A 0.88(4) . ? N37 H37B 0.79(4) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? 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 N13 Ag1 N13 180.0 2 . ? F3 As1 F3 180.0 2_565 . ? F3 As1 F2 90.16(14) 2_565 2_565 ? F3 As1 F2 89.84(14) . 2_565 ? F3 As1 F2 89.84(14) 2_565 . ? F3 As1 F2 90.16(14) . . ? F2 As1 F2 180.0 2_565 . ? F3 As1 F1 88.38(14) 2_565 . ? F3 As1 F1 91.62(14) . . ? F2 As1 F1 90.63(11) 2_565 . ? F2 As1 F1 89.37(11) . . ? F3 As1 F1 91.62(14) 2_565 2_565 ? F3 As1 F1 88.38(14) . 2_565 ? F2 As1 F1 89.37(11) 2_565 2_565 ? F2 As1 F1 90.63(11) . 2_565 ? F1 As1 F1 180.0 . 2_565 ? C12 N11 C19 107.71(19) . . ? C12 N11 C38 127.8(2) . . ? C19 N11 C38 124.4(2) . . ? N13 C12 N11 112.1(2) . . ? N13 C12 H12 123.9 . . ? N11 C12 H12 123.9 . . ? C12 N13 C14 105.52(19) . . ? C12 N13 Ag1 130.46(17) . . ? C14 N13 Ag1 124.02(15) . . ? C19 C14 N13 109.24(19) . . ? C19 C14 C15 121.0(2) . . ? N13 C14 C15 129.7(2) . . ? C16 C15 C14 118.0(2) . . ? C16 C15 H15 121.0 . . ? C14 C15 H15 121.0 . . ? C15 C16 C17 120.8(2) . . ? C15 C16 C20 119.4(2) . . ? C17 C16 C20 119.7(2) . . ? C18 C17 C16 120.9(2) . . ? C18 C17 C21 119.4(2) . . ? C16 C17 C21 119.7(2) . . ? C17 C18 C19 117.3(2) . . ? C17 C18 H18 121.4 . . ? C19 C18 H18 121.4 . . ? N11 C19 C14 105.4(2) . . ? N11 C19 C18 132.6(2) . . ? C14 C19 C18 121.9(2) . . ? C16 C20 H20A 109.5 . . ? C16 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C16 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C17 C21 H21A 109.5 . . ? C17 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C17 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C32 C31 C36 119.3(2) . . ? C32 C31 C38 120.3(2) . . ? C36 C31 C38 120.4(2) . . ? C31 C32 C33 120.3(2) . . ? C31 C32 H32 119.8 . . ? C33 C32 H32 119.8 . . ? C34 C33 C32 120.2(2) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C35 119.6(2) . . ? C33 C34 C37 122.2(2) . . ? C35 C34 C37 118.2(2) . . ? C34 C35 C36 120.0(2) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C31 C36 C35 120.5(2) . . ? C31 C36 H36 119.7 . . ? C35 C36 H36 119.7 . . ? O37 C37 N37 122.3(2) . . ? O37 C37 C34 120.2(2) . . ? N37 C37 C34 117.5(2) . . ? C37 N37 H37A 117(2) . . ? C37 N37 H37B 120(2) . . ? H37A N37 H37B 123(3) . . ? N11 C38 C31 112.14(19) . . ? N11 C38 H38A 109.2 . . ? C31 C38 H38A 109.2 . . ? N11 C38 H38B 109.2 . . ? C31 C38 H38B 109.2 . . ? H38A C38 H38B 107.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C19 N11 C12 N13 -0.8(3) . . . . ? C38 N11 C12 N13 -178.5(2) . . . . ? N11 C12 N13 C14 0.4(3) . . . . ? N11 C12 N13 Ag1 179.22(16) . . . . ? C12 N13 C14 C19 0.2(3) . . . . ? Ag1 N13 C14 C19 -178.73(15) . . . . ? C12 N13 C14 C15 -179.1(2) . . . . ? Ag1 N13 C14 C15 1.9(3) . . . . ? C19 C14 C15 C16 0.4(3) . . . . ? N13 C14 C15 C16 179.6(2) . . . . ? C14 C15 C16 C17 0.4(3) . . . . ? C14 C15 C16 C20 178.9(2) . . . . ? C15 C16 C17 C18 -0.9(4) . . . . ? C20 C16 C17 C18 -179.4(2) . . . . ? C15 C16 C17 C21 179.7(2) . . . . ? C20 C16 C17 C21 1.1(3) . . . . ? C16 C17 C18 C19 0.6(3) . . . . ? C21 C17 C18 C19 -180.0(2) . . . . ? C12 N11 C19 C14 0.9(3) . . . . ? C38 N11 C19 C14 178.7(2) . . . . ? C12 N11 C19 C18 -179.8(3) . . . . ? C38 N11 C19 C18 -2.0(4) . . . . ? N13 C14 C19 N11 -0.7(3) . . . . ? C15 C14 C19 N11 178.7(2) . . . . ? N13 C14 C19 C18 179.9(2) . . . . ? C15 C14 C19 C18 -0.7(4) . . . . ? C17 C18 C19 N11 -179.0(2) . . . . ? C17 C18 C19 C14 0.2(4) . . . . ? C36 C31 C32 C33 -2.5(4) . . . . ? C38 C31 C32 C33 178.4(2) . . . . ? C31 C32 C33 C34 1.8(4) . . . . ? C32 C33 C34 C35 0.6(4) . . . . ? C32 C33 C34 C37 -178.3(2) . . . . ? C33 C34 C35 C36 -2.3(4) . . . . ? C37 C34 C35 C36 176.7(2) . . . . ? C32 C31 C36 C35 0.8(4) . . . . ? C38 C31 C36 C35 180.0(2) . . . . ? C34 C35 C36 C31 1.6(4) . . . . ? C33 C34 C37 O37 -153.4(2) . . . . ? C35 C34 C37 O37 27.7(3) . . . . ? C33 C34 C37 N37 26.9(3) . . . . ? C35 C34 C37 N37 -152.0(2) . . . . ? C12 N11 C38 C31 -21.1(4) . . . . ? C19 N11 C38 C31 161.5(2) . . . . ? C32 C31 C38 N11 -61.8(3) . . . . ? C36 C31 C38 N11 119.0(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N37 H37A O37 0.88(4) 2.06(4) 2.944(3) 173(3) 2_576 N37 H37B F1 0.79(4) 2.28(4) 2.982(3) 148(3) . _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 0.639 _refine_diff_density_min -1.282 _refine_diff_density_rms 0.132 #END data_7 _database_code_depnum_ccdc_archive 'CCDC 267472' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis{2-methyl-3-[(benzamide-4-yl)methyl]benzimidaol-1-yl}silver(I) (SbF6) ; _chemical_name_common ;bis(2-methyl-3-((benzamide-4-yl)methyl)benzimidaol-1- yl)silver(i) (SbF6) ; _chemical_melting_point ? _chemical_formula_moiety ; (C16 H15 N3 O)2 Ag (Sb F6) (O)3 ; _chemical_formula_sum 'C32 H30 Ag F6 N6 O5 Sb' _chemical_formula_weight 922.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 7.5069(5) _cell_length_b 18.6924(12) _cell_length_c 24.9808(17) _cell_angle_alpha 90.00 _cell_angle_beta 98.4920(10) _cell_angle_gamma 90.00 _cell_volume 3466.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6093 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 29.95 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.767 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_absorpt_coefficient_mu 1.426 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.768 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 39338 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_sigmaI/netI 0.0338 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 30.01 _reflns_number_total 10098 _reflns_number_gt 8540 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.0000P] 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 10098 _refine_ls_number_parameters 488 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.0731 _refine_ls_R_factor_gt 0.0623 _refine_ls_wR_factor_ref 0.1773 _refine_ls_wR_factor_gt 0.1714 _refine_ls_goodness_of_fit_ref 1.427 _refine_ls_restrained_S_all 1.435 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.17648(4) 0.515451(15) 0.046569(12) 0.02710(10) Uani 1 1 d . . . Sb1 Sb 0.5922(2) 0.51960(9) 0.19412(8) 0.0373(2) Uani 0.761(7) 1 d PD A 1 F1A F 0.6199(12) 0.4228(3) 0.1906(6) 0.162(5) Uani 0.761(7) 1 d PD A 1 F2A F 0.4762(8) 0.5317(6) 0.1255(2) 0.144(5) Uani 0.761(7) 1 d PD A 1 F3A F 0.5964(7) 0.6184(2) 0.2034(2) 0.0727(18) Uani 0.761(7) 1 d PD A 1 F4A F 0.7247(8) 0.5167(4) 0.2654(3) 0.098(3) Uani 0.761(7) 1 d PD A 1 F5A F 0.3779(5) 0.5101(3) 0.2215(3) 0.0579(14) Uani 0.761(7) 1 d PD A 1 F6A F 0.8127(9) 0.5268(5) 0.1676(4) 0.068(3) Uani 0.761(7) 1 d PD A 1 Sb2 Sb 0.6082(8) 0.5118(3) 0.1867(3) 0.0373(2) Uani 0.239(7) 1 d PD A 2 F1B F 0.536(3) 0.4583(11) 0.1260(7) 0.101(7) Uiso 0.239(7) 1 d PD A 2 F2B F 0.5072(17) 0.5991(6) 0.1592(6) 0.056(4) Uiso 0.239(7) 1 d PD A 2 F3B F 0.6585(19) 0.5616(7) 0.2520(5) 0.055(4) Uiso 0.239(7) 1 d PD A 2 F4B F 0.671(2) 0.4313(8) 0.2271(6) 0.066(5) Uiso 0.239(7) 1 d PD A 2 F5B F 0.3696(19) 0.4927(10) 0.1993(9) 0.068(7) Uiso 0.239(7) 1 d PD A 2 F6B F 0.821(2) 0.5373(13) 0.1666(8) 0.035(5) Uiso 0.239(7) 1 d PD A 2 N11 N 0.1779(4) 0.29532(17) 0.08693(12) 0.0248(6) Uani 1 1 d . . . C12 C 0.1429(5) 0.3658(2) 0.09379(15) 0.0264(7) Uani 1 1 d . . . N13 N 0.1733(4) 0.40511(19) 0.05079(13) 0.0287(7) Uani 1 1 d . . . C14 C 0.2314(5) 0.35654(19) 0.01436(14) 0.0241(7) Uani 1 1 d . . . C15 C 0.2797(5) 0.3674(2) -0.03718(15) 0.0282(8) Uani 1 1 d . . . H15 H 0.2798 0.4138 -0.0527 0.034 Uiso 1 1 calc R . . C16 C 0.3269(6) 0.3078(2) -0.06437(16) 0.0314(8) Uani 1 1 d . . . H16 H 0.3597 0.3135 -0.0994 0.038 Uiso 1 1 calc R . . C17 C 0.3280(5) 0.2390(2) -0.04195(16) 0.0301(8) Uani 1 1 d . . . H17 H 0.3615 0.1994 -0.0621 0.036 Uiso 1 1 calc R . . C18 C 0.2814(5) 0.2274(2) 0.00908(16) 0.0285(8) Uani 1 1 d . . . H18 H 0.2824 0.1809 0.0244 0.034 Uiso 1 1 calc R . . C19 C 0.2333(5) 0.2872(2) 0.03655(15) 0.0236(7) Uani 1 1 d . . . C20 C 0.0737(6) 0.3962(2) 0.14157(16) 0.0345(9) Uani 1 1 d . . . H20A H 0.0597 0.4481 0.1371 0.052 Uiso 1 1 calc R . . H20B H 0.1590 0.3860 0.1743 0.052 Uiso 1 1 calc R . . H20C H -0.0432 0.3747 0.1448 0.052 Uiso 1 1 calc R . . C21 C 0.3587(5) 0.2224(2) 0.15667(14) 0.0232(7) Uani 1 1 d . . . C22 C 0.4403(5) 0.1563(2) 0.15311(16) 0.0295(8) Uani 1 1 d . . . H22 H 0.3746 0.1188 0.1335 0.035 Uiso 1 1 calc R . . C23 C 0.6155(5) 0.1438(2) 0.17752(16) 0.0290(8) Uani 1 1 d . . . H23 H 0.6686 0.0980 0.1750 0.035 Uiso 1 1 calc R . . C24 C 0.7132(5) 0.19893(18) 0.20580(13) 0.0212(6) Uani 1 1 d . . . C25 C 0.6311(5) 0.26440(19) 0.21127(14) 0.0244(7) Uani 1 1 d . . . H25 H 0.6958 0.3016 0.2315 0.029 Uiso 1 1 calc R . . C26 C 0.4552(5) 0.2757(2) 0.18730(14) 0.0255(7) Uani 1 1 d . . . H26 H 0.3993 0.3204 0.1918 0.031 Uiso 1 1 calc R . . C27 C 0.9098(5) 0.19262(19) 0.22859(13) 0.0234(7) Uani 1 1 d . . . N27 N 0.9938(5) 0.13061(18) 0.22287(13) 0.0301(7) Uani 1 1 d . . . H27A H 1.1098 0.1265 0.2345 0.036 Uiso 1 1 calc R . . H27B H 0.9331 0.0939 0.2074 0.036 Uiso 1 1 calc R . . O27 O 0.9931(4) 0.24484(15) 0.25021(11) 0.0303(6) Uani 1 1 d . . . C28 C 0.1726(5) 0.2379(2) 0.12690(16) 0.0277(7) Uani 1 1 d . . . H28A H 0.1223 0.1940 0.1083 0.033 Uiso 1 1 calc R . . H28B H 0.0927 0.2523 0.1532 0.033 Uiso 1 1 calc R . . N31 N 0.1547(4) 0.73578(17) 0.08301(12) 0.0240(6) Uani 1 1 d . . . C32 C 0.1528(5) 0.6641(2) 0.09348(15) 0.0255(7) Uani 1 1 d . . . N33 N 0.1889(4) 0.62682(19) 0.05107(12) 0.0271(7) Uani 1 1 d . . . C34 C 0.2183(5) 0.6762(2) 0.01118(15) 0.0261(7) Uani 1 1 d . . . C35 C 0.2662(5) 0.6660(3) -0.03984(16) 0.0335(9) Uani 1 1 d . . . H35 H 0.2855 0.6195 -0.0532 0.040 Uiso 1 1 calc R . . C36 C 0.2846(5) 0.7270(3) -0.07054(16) 0.0392(10) Uani 1 1 d . . . H36 H 0.3175 0.7220 -0.1056 0.047 Uiso 1 1 calc R . . C37 C 0.2559(6) 0.7957(3) -0.05089(17) 0.0368(9) Uani 1 1 d . . . H37 H 0.2672 0.8359 -0.0733 0.044 Uiso 1 1 calc R . . C38 C 0.2113(5) 0.8063(2) 0.00038(17) 0.0317(8) Uani 1 1 d . . . H38 H 0.1925 0.8528 0.0139 0.038 Uiso 1 1 calc R . . C39 C 0.1959(5) 0.7452(2) 0.03089(15) 0.0246(7) Uani 1 1 d . . . C40 C 0.1130(6) 0.6341(2) 0.14522(15) 0.0307(8) Uani 1 1 d . . . H40A H 0.1186 0.5818 0.1439 0.046 Uiso 1 1 calc R . . H40B H -0.0078 0.6490 0.1511 0.046 Uiso 1 1 calc R . . H40C H 0.2019 0.6517 0.1750 0.046 Uiso 1 1 calc R . . C41 C 0.3180(5) 0.82912(19) 0.13966(15) 0.0249(7) Uani 1 1 d . . . C42 C 0.4652(5) 0.7887(2) 0.16335(15) 0.0264(7) Uani 1 1 d . . . H42 H 0.4512 0.7388 0.1685 0.032 Uiso 1 1 calc R . . C43 C 0.6316(5) 0.82034(19) 0.17944(14) 0.0246(7) Uani 1 1 d . . . H43 H 0.7305 0.7921 0.1954 0.029 Uiso 1 1 calc R . . C44 C 0.6539(5) 0.89394(19) 0.17214(14) 0.0243(7) Uani 1 1 d . . . C45 C 0.5075(6) 0.9338(2) 0.1491(2) 0.0394(10) Uani 1 1 d . . . H45 H 0.5210 0.9837 0.1438 0.047 Uiso 1 1 calc R . . C46 C 0.3399(6) 0.9018(2) 0.1334(2) 0.0377(10) Uani 1 1 d . . . H46 H 0.2402 0.9302 0.1182 0.045 Uiso 1 1 calc R . . C47 C 0.8314(5) 0.93090(18) 0.18650(14) 0.0241(7) Uani 1 1 d . . . N47 N 0.9649(5) 0.89707(18) 0.21642(13) 0.0300(7) Uani 1 1 d . . . H47A H 1.0702 0.9181 0.2247 0.036 Uiso 1 1 calc R . . H47B H 0.9485 0.8535 0.2281 0.036 Uiso 1 1 calc R . . O47 O 0.8508(4) 0.99299(15) 0.16932(13) 0.0341(6) Uani 1 1 d . . . C48 C 0.1380(5) 0.7935(2) 0.12157(16) 0.0282(8) Uani 1 1 d . . . H48A H 0.0908 0.7739 0.1535 0.034 Uiso 1 1 calc R . . H48B H 0.0511 0.8295 0.1044 0.034 Uiso 1 1 calc R . . O1S O 0.7035(16) 1.0254(6) 0.0623(4) 0.167(4) Uani 1 1 d . . . O2S O 0.683(2) 0.9587(6) -0.0285(5) 0.243(7) Uani 1 1 d . . . O3S O 1.0314(18) 1.0426(6) 0.0824(5) 0.237(7) 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 0.03090(17) 0.02313(16) 0.02610(16) -0.00446(10) 0.00029(11) 0.00301(10) Sb1 0.0227(3) 0.0224(4) 0.0673(6) 0.0071(3) 0.0082(3) 0.0040(2) F1A 0.152(8) 0.010(2) 0.346(16) -0.010(4) 0.112(9) -0.013(3) F2A 0.054(4) 0.327(14) 0.046(3) -0.007(5) -0.014(2) -0.041(5) F3A 0.084(4) 0.043(2) 0.103(4) -0.006(2) 0.052(3) 0.005(2) F4A 0.045(3) 0.152(7) 0.091(4) 0.066(4) -0.003(3) -0.019(3) F5A 0.028(2) 0.079(4) 0.067(4) 0.027(3) 0.011(2) -0.0022(19) F6A 0.040(3) 0.046(4) 0.125(6) -0.012(3) 0.036(3) 0.001(2) Sb2 0.0227(3) 0.0224(4) 0.0673(6) 0.0071(3) 0.0082(3) 0.0040(2) N11 0.0239(15) 0.0245(15) 0.0251(15) -0.0020(12) 0.0008(12) 0.0013(12) C12 0.0266(17) 0.0276(17) 0.0233(17) -0.0043(14) -0.0016(14) 0.0004(14) N13 0.0295(17) 0.0298(17) 0.0252(15) -0.0060(12) -0.0006(13) 0.0037(13) C14 0.0252(17) 0.0244(16) 0.0215(16) -0.0033(13) -0.0006(13) 0.0024(13) C15 0.0305(19) 0.0270(18) 0.0256(18) 0.0003(14) -0.0014(14) 0.0029(15) C16 0.031(2) 0.039(2) 0.0241(18) 0.0013(15) 0.0046(15) 0.0061(16) C17 0.0247(18) 0.032(2) 0.033(2) -0.0097(15) 0.0030(15) 0.0055(15) C18 0.0228(17) 0.0261(18) 0.035(2) -0.0023(15) 0.0002(15) 0.0035(14) C19 0.0184(15) 0.0277(17) 0.0237(17) -0.0026(13) 0.0004(13) 0.0008(13) C20 0.042(2) 0.034(2) 0.0278(19) -0.0074(16) 0.0063(17) 0.0053(17) C21 0.0233(16) 0.0290(17) 0.0182(15) 0.0026(13) 0.0061(12) -0.0027(13) C22 0.0301(19) 0.0222(17) 0.034(2) -0.0022(14) -0.0027(15) -0.0047(14) C23 0.0311(19) 0.0205(16) 0.035(2) -0.0002(14) 0.0023(16) 0.0005(14) C24 0.0283(17) 0.0221(15) 0.0132(14) 0.0028(11) 0.0030(12) -0.0014(13) C25 0.0328(19) 0.0214(16) 0.0175(15) -0.0003(12) -0.0006(13) -0.0029(14) C26 0.0311(18) 0.0231(16) 0.0221(16) 0.0001(13) 0.0037(14) 0.0008(14) C27 0.0293(18) 0.0255(16) 0.0156(15) 0.0040(12) 0.0036(13) 0.0001(14) N27 0.0318(17) 0.0261(16) 0.0307(17) -0.0015(13) -0.0008(13) 0.0005(13) O27 0.0317(15) 0.0257(13) 0.0314(14) -0.0026(11) -0.0020(12) -0.0027(11) C28 0.0243(17) 0.0273(18) 0.0310(19) 0.0036(14) 0.0028(14) 0.0005(14) N31 0.0246(15) 0.0271(15) 0.0210(14) -0.0010(11) 0.0059(11) 0.0007(12) C32 0.0259(17) 0.0276(17) 0.0226(17) -0.0022(13) 0.0028(13) -0.0028(14) N33 0.0282(16) 0.0310(17) 0.0218(15) 0.0008(12) 0.0027(12) 0.0028(13) C34 0.0204(16) 0.0337(19) 0.0238(17) 0.0010(14) 0.0020(13) 0.0003(14) C35 0.0247(19) 0.047(2) 0.029(2) -0.0037(17) 0.0024(15) 0.0028(17) C36 0.024(2) 0.071(3) 0.0229(19) 0.0041(19) 0.0036(15) -0.005(2) C37 0.028(2) 0.050(3) 0.031(2) 0.0120(18) 0.0021(16) -0.0092(18) C38 0.0216(17) 0.037(2) 0.036(2) 0.0085(16) 0.0024(15) -0.0054(15) C39 0.0191(16) 0.0333(19) 0.0217(16) 0.0019(14) 0.0039(13) 0.0007(13) C40 0.042(2) 0.0276(18) 0.0241(18) -0.0013(14) 0.0097(16) -0.0032(16) C41 0.0273(18) 0.0209(16) 0.0278(18) -0.0043(13) 0.0084(14) -0.0005(13) C42 0.0306(19) 0.0234(16) 0.0268(18) 0.0028(13) 0.0097(14) 0.0028(14) C43 0.0313(18) 0.0235(16) 0.0193(16) 0.0019(12) 0.0054(14) 0.0035(14) C44 0.0281(17) 0.0206(15) 0.0240(16) -0.0052(13) 0.0034(14) 0.0014(13) C45 0.035(2) 0.0170(17) 0.062(3) -0.0032(17) -0.006(2) 0.0011(15) C46 0.031(2) 0.0213(18) 0.057(3) -0.0008(17) -0.0061(19) 0.0045(15) C47 0.0287(17) 0.0202(15) 0.0240(17) -0.0077(12) 0.0064(14) 0.0022(13) N47 0.0307(17) 0.0285(16) 0.0294(16) -0.0049(13) 0.0000(13) -0.0014(13) O47 0.0351(16) 0.0230(13) 0.0427(17) 0.0008(12) 0.0006(13) -0.0044(11) C48 0.0261(18) 0.0241(17) 0.035(2) -0.0041(14) 0.0054(15) 0.0030(14) O1S 0.214(12) 0.189(10) 0.097(6) -0.008(5) 0.015(6) 0.001(7) O2S 0.327(18) 0.188(10) 0.222(12) 0.116(10) 0.067(12) 0.076(11) O3S 0.294(14) 0.234(11) 0.227(11) 0.139(10) 0.188(11) 0.163(11) _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 N13 2.066(4) . ? Ag1 N33 2.086(4) . ? Ag1 Ag1 3.3087(6) 3_565 ? Sb1 F2A 1.818(6) . ? Sb1 F1A 1.826(5) . ? Sb1 F5A 1.848(4) . ? Sb1 F3A 1.862(5) . ? Sb1 F6A 1.877(5) . ? Sb1 F4A 1.909(6) . ? Sb2 F6B 1.811(12) . ? Sb2 F1B 1.833(14) . ? Sb2 F4B 1.834(14) . ? Sb2 F3B 1.866(11) . ? Sb2 F2B 1.885(11) . ? Sb2 F5B 1.898(13) . ? N11 C12 1.359(5) . ? N11 C19 1.391(5) . ? N11 C28 1.470(5) . ? C12 N13 1.349(5) . ? C12 C20 1.483(5) . ? N13 C14 1.400(5) . ? C14 C15 1.403(5) . ? C14 C19 1.410(5) . ? C15 C16 1.378(6) . ? C15 H15 0.9500 . ? C16 C17 1.401(6) . ? C16 H16 0.9500 . ? C17 C18 1.388(6) . ? C17 H17 0.9500 . ? C18 C19 1.386(5) . ? C18 H18 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.387(5) . ? C21 C26 1.392(5) . ? C21 C28 1.511(5) . ? C22 C23 1.385(5) . ? C22 H22 0.9500 . ? C23 C24 1.395(5) . ? C23 H23 0.9500 . ? C24 C25 1.386(5) . ? C24 C27 1.506(5) . ? C25 C26 1.384(5) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 O27 1.240(4) . ? C27 N27 1.337(5) . ? N27 H27A 0.8800 . ? N27 H27B 0.8800 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? N31 C32 1.365(5) . ? N31 C39 1.393(5) . ? N31 C48 1.464(5) . ? C32 N33 1.329(5) . ? C32 C40 1.479(5) . ? N33 C34 1.400(5) . ? C34 C35 1.388(5) . ? C34 C39 1.399(5) . ? C35 C36 1.392(7) . ? C35 H35 0.9500 . ? C36 C37 1.402(7) . ? C36 H36 0.9500 . ? C37 C38 1.385(6) . ? C37 H37 0.9500 . ? C38 C39 1.387(5) . ? C38 H38 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C46 1.379(5) . ? C41 C42 1.396(5) . ? C41 C48 1.514(5) . ? C42 C43 1.386(5) . ? C42 H42 0.9500 . ? C43 C44 1.401(5) . ? C43 H43 0.9500 . ? C44 C45 1.382(5) . ? C44 C47 1.497(5) . ? C45 C46 1.396(6) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 O47 1.253(5) . ? C47 N47 1.319(5) . ? N47 H47A 0.8800 . ? N47 H47B 0.8800 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? 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 N13 Ag1 N33 173.97(13) . . ? N13 Ag1 Ag1 81.23(9) . 3_565 ? N33 Ag1 Ag1 103.70(9) . 3_565 ? F2A Sb1 F1A 96.9(5) . . ? F2A Sb1 F5A 92.3(3) . . ? F1A Sb1 F5A 92.0(3) . . ? F2A Sb1 F3A 89.5(4) . . ? F1A Sb1 F3A 171.9(4) . . ? F5A Sb1 F3A 92.8(2) . . ? F2A Sb1 F6A 89.0(4) . . ? F1A Sb1 F6A 86.6(4) . . ? F5A Sb1 F6A 178.2(3) . . ? F3A Sb1 F6A 88.5(3) . . ? F2A Sb1 F4A 173.9(4) . . ? F1A Sb1 F4A 88.2(5) . . ? F5A Sb1 F4A 90.8(3) . . ? F3A Sb1 F4A 85.1(3) . . ? F6A Sb1 F4A 88.1(4) . . ? F6B Sb2 F1B 94.6(9) . . ? F6B Sb2 F4B 101.7(9) . . ? F1B Sb2 F4B 91.6(8) . . ? F6B Sb2 F3B 92.2(8) . . ? F1B Sb2 F3B 173.1(8) . . ? F4B Sb2 F3B 85.8(7) . . ? F6B Sb2 F2B 89.8(8) . . ? F1B Sb2 F2B 96.6(9) . . ? F4B Sb2 F2B 165.4(8) . . ? F3B Sb2 F2B 84.6(6) . . ? F6B Sb2 F5B 171.9(10) . . ? F1B Sb2 F5B 82.0(9) . . ? F4B Sb2 F5B 85.8(8) . . ? F3B Sb2 F5B 91.4(7) . . ? F2B Sb2 F5B 83.3(7) . . ? C12 N11 C19 108.0(3) . . ? C12 N11 C28 126.6(3) . . ? C19 N11 C28 125.2(3) . . ? N13 C12 N11 111.7(3) . . ? N13 C12 C20 123.5(4) . . ? N11 C12 C20 124.8(4) . . ? C12 N13 C14 105.7(3) . . ? C12 N13 Ag1 126.1(3) . . ? C14 N13 Ag1 127.4(3) . . ? N13 C14 C15 130.6(3) . . ? N13 C14 C19 109.1(3) . . ? C15 C14 C19 120.3(3) . . ? C16 C15 C14 117.1(4) . . ? C16 C15 H15 121.4 . . ? C14 C15 H15 121.4 . . ? C15 C16 C17 122.1(4) . . ? C15 C16 H16 119.0 . . ? C17 C16 H16 119.0 . . ? C18 C17 C16 121.5(4) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C19 C18 C17 116.7(4) . . ? C19 C18 H18 121.7 . . ? C17 C18 H18 121.7 . . ? C18 C19 N11 132.1(4) . . ? C18 C19 C14 122.3(3) . . ? N11 C19 C14 105.5(3) . . ? C12 C20 H20A 109.5 . . ? C12 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C12 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 118.3(3) . . ? C22 C21 C28 121.6(3) . . ? C26 C21 C28 120.1(3) . . ? C23 C22 C21 121.4(3) . . ? C23 C22 H22 119.3 . . ? C21 C22 H22 119.3 . . ? C22 C23 C24 119.5(3) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C25 C24 C23 119.6(3) . . ? C25 C24 C27 117.2(3) . . ? C23 C24 C27 123.1(3) . . ? C26 C25 C24 120.1(3) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C25 C26 C21 121.0(3) . . ? C25 C26 H26 119.5 . . ? C21 C26 H26 119.5 . . ? O27 C27 N27 120.9(4) . . ? O27 C27 C24 120.4(3) . . ? N27 C27 C24 118.6(3) . . ? C27 N27 H27A 120.0 . . ? C27 N27 H27B 120.0 . . ? H27A N27 H27B 120.0 . . ? N11 C28 C21 111.0(3) . . ? N11 C28 H28A 109.4 . . ? C21 C28 H28A 109.4 . . ? N11 C28 H28B 109.4 . . ? C21 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C32 N31 C39 108.3(3) . . ? C32 N31 C48 126.4(3) . . ? C39 N31 C48 125.0(3) . . ? N33 C32 N31 110.7(3) . . ? N33 C32 C40 126.1(4) . . ? N31 C32 C40 123.3(3) . . ? C32 N33 C34 107.1(3) . . ? C32 N33 Ag1 123.6(3) . . ? C34 N33 Ag1 129.1(3) . . ? C35 C34 C39 120.7(4) . . ? C35 C34 N33 130.7(4) . . ? C39 C34 N33 108.5(3) . . ? C34 C35 C36 117.0(4) . . ? C34 C35 H35 121.5 . . ? C36 C35 H35 121.5 . . ? C35 C36 C37 121.6(4) . . ? C35 C36 H36 119.2 . . ? C37 C36 H36 119.2 . . ? C38 C37 C36 121.7(4) . . ? C38 C37 H37 119.1 . . ? C36 C37 H37 119.1 . . ? C37 C38 C39 116.2(4) . . ? C37 C38 H38 121.9 . . ? C39 C38 H38 121.9 . . ? C38 C39 N31 131.8(4) . . ? C38 C39 C34 122.7(4) . . ? N31 C39 C34 105.5(3) . . ? C32 C40 H40A 109.5 . . ? C32 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C32 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C46 C41 C42 118.7(4) . . ? C46 C41 C48 121.0(4) . . ? C42 C41 C48 120.3(3) . . ? C43 C42 C41 121.0(3) . . ? C43 C42 H42 119.5 . . ? C41 C42 H42 119.5 . . ? C42 C43 C44 120.0(3) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 118.7(4) . . ? C45 C44 C47 118.5(3) . . ? C43 C44 C47 122.8(3) . . ? C44 C45 C46 121.0(4) . . ? C44 C45 H45 119.5 . . ? C46 C45 H45 119.5 . . ? C41 C46 C45 120.5(4) . . ? C41 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? O47 C47 N47 121.4(4) . . ? O47 C47 C44 119.3(3) . . ? N47 C47 C44 119.3(3) . . ? C47 N47 H47A 120.0 . . ? C47 N47 H47B 120.0 . . ? H47A N47 H47B 120.0 . . ? N31 C48 C41 111.2(3) . . ? N31 C48 H48A 109.4 . . ? C41 C48 H48A 109.4 . . ? N31 C48 H48B 109.4 . . ? C41 C48 H48B 109.4 . . ? H48A C48 H48B 108.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C19 N11 C12 N13 -0.5(4) . . . . ? C28 N11 C12 N13 175.2(3) . . . . ? C19 N11 C12 C20 177.6(4) . . . . ? C28 N11 C12 C20 -6.8(6) . . . . ? N11 C12 N13 C14 0.0(4) . . . . ? C20 C12 N13 C14 -178.1(4) . . . . ? N11 C12 N13 Ag1 -170.3(2) . . . . ? C20 C12 N13 Ag1 11.7(5) . . . . ? Ag1 Ag1 N13 C12 -115.4(3) 3_565 . . . ? Ag1 Ag1 N13 C14 76.5(3) 3_565 . . . ? C12 N13 C14 C15 179.1(4) . . . . ? Ag1 N13 C14 C15 -10.9(6) . . . . ? C12 N13 C14 C19 0.5(4) . . . . ? Ag1 N13 C14 C19 170.6(2) . . . . ? N13 C14 C15 C16 -178.1(4) . . . . ? C19 C14 C15 C16 0.3(5) . . . . ? C14 C15 C16 C17 -0.3(6) . . . . ? C15 C16 C17 C18 0.0(6) . . . . ? C16 C17 C18 C19 0.2(6) . . . . ? C17 C18 C19 N11 179.1(4) . . . . ? C17 C18 C19 C14 -0.1(5) . . . . ? C12 N11 C19 C18 -178.5(4) . . . . ? C28 N11 C19 C18 5.8(6) . . . . ? C12 N11 C19 C14 0.8(4) . . . . ? C28 N11 C19 C14 -175.0(3) . . . . ? N13 C14 C19 C18 178.6(3) . . . . ? C15 C14 C19 C18 -0.2(5) . . . . ? N13 C14 C19 N11 -0.8(4) . . . . ? C15 C14 C19 N11 -179.5(3) . . . . ? C26 C21 C22 C23 -2.4(6) . . . . ? C28 C21 C22 C23 175.6(4) . . . . ? C21 C22 C23 C24 -0.8(6) . . . . ? C22 C23 C24 C25 3.0(6) . . . . ? C22 C23 C24 C27 -173.4(3) . . . . ? C23 C24 C25 C26 -2.1(5) . . . . ? C27 C24 C25 C26 174.6(3) . . . . ? C24 C25 C26 C21 -1.1(5) . . . . ? C22 C21 C26 C25 3.3(5) . . . . ? C28 C21 C26 C25 -174.7(3) . . . . ? C25 C24 C27 O27 -1.4(5) . . . . ? C23 C24 C27 O27 175.1(3) . . . . ? C25 C24 C27 N27 -178.5(3) . . . . ? C23 C24 C27 N27 -2.0(5) . . . . ? C12 N11 C28 C21 -97.1(4) . . . . ? C19 N11 C28 C21 77.8(4) . . . . ? C22 C21 C28 N11 -117.1(4) . . . . ? C26 C21 C28 N11 60.9(4) . . . . ? C39 N31 C32 N33 -0.5(4) . . . . ? C48 N31 C32 N33 -173.8(3) . . . . ? C39 N31 C32 C40 -179.7(3) . . . . ? C48 N31 C32 C40 6.9(6) . . . . ? N31 C32 N33 C34 0.8(4) . . . . ? C40 C32 N33 C34 -179.9(4) . . . . ? N31 C32 N33 Ag1 -174.1(2) . . . . ? C40 C32 N33 Ag1 5.1(5) . . . . ? Ag1 Ag1 N33 C32 110.6(3) 3_565 . . . ? Ag1 Ag1 N33 C34 -63.2(3) 3_565 . . . ? C32 N33 C34 C35 177.6(4) . . . . ? Ag1 N33 C34 C35 -7.8(6) . . . . ? C32 N33 C34 C39 -0.9(4) . . . . ? Ag1 N33 C34 C39 173.7(2) . . . . ? C39 C34 C35 C36 -2.0(6) . . . . ? N33 C34 C35 C36 179.7(4) . . . . ? C34 C35 C36 C37 -0.1(6) . . . . ? C35 C36 C37 C38 1.3(6) . . . . ? C36 C37 C38 C39 -0.4(6) . . . . ? C37 C38 C39 N31 179.7(4) . . . . ? C37 C38 C39 C34 -1.8(6) . . . . ? C32 N31 C39 C38 178.6(4) . . . . ? C48 N31 C39 C38 -7.9(6) . . . . ? C32 N31 C39 C34 -0.1(4) . . . . ? C48 N31 C39 C34 173.4(3) . . . . ? C35 C34 C39 C38 3.1(6) . . . . ? N33 C34 C39 C38 -178.3(3) . . . . ? C35 C34 C39 N31 -178.1(3) . . . . ? N33 C34 C39 N31 0.6(4) . . . . ? C46 C41 C42 C43 -1.2(6) . . . . ? C48 C41 C42 C43 179.1(3) . . . . ? C41 C42 C43 C44 0.2(5) . . . . ? C42 C43 C44 C45 0.3(6) . . . . ? C42 C43 C44 C47 -177.4(3) . . . . ? C43 C44 C45 C46 0.2(7) . . . . ? C47 C44 C45 C46 178.1(4) . . . . ? C42 C41 C46 C45 1.7(7) . . . . ? C48 C41 C46 C45 -178.6(4) . . . . ? C44 C45 C46 C41 -1.2(8) . . . . ? C45 C44 C47 O47 -11.9(5) . . . . ? C43 C44 C47 O47 165.9(4) . . . . ? C45 C44 C47 N47 168.9(4) . . . . ? C43 C44 C47 N47 -13.3(5) . . . . ? C32 N31 C48 C41 105.0(4) . . . . ? C39 N31 C48 C41 -67.3(5) . . . . ? C46 C41 C48 N31 123.5(4) . . . . ? C42 C41 C48 N31 -56.8(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N27 H27B O47 0.88 2.16 3.023(4) 165.6 1_545 N47 H47B O27 0.88 2.13 2.969(4) 158.9 2_755 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.01 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.298 _refine_diff_density_min -0.971 _refine_diff_density_rms 0.147 #END data_8 _database_code_depnum_ccdc_archive 'CCDC 267473' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis{2-methyl-3-[(benzamide-3-yl)methyl]benzimidaol-1-yl}silver(I) (SbF6) ; _chemical_name_common ;bis(2-methyl-3-((benzamide-3-yl)methyl)benzimidaol-1- yl)silver(i) (SbF6) ; _chemical_melting_point ? _chemical_formula_moiety ; (C16 H15 N3 O)2 Ag (Sb F6) ; _chemical_formula_sum 'C32 H30 Ag F6 N6 O2 Sb' _chemical_formula_weight 874.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Sb Sb -0.5866 1.5461 '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 9.2644(4) _cell_length_b 13.2045(6) _cell_length_c 14.2022(6) _cell_angle_alpha 74.5580(10) _cell_angle_beta 81.7510(10) _cell_angle_gamma 72.2750(10) _cell_volume 1591.47(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8193 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 30.0 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.824 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 1.540 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.796 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 18528 _diffrn_reflns_av_R_equivalents 0.0216 _diffrn_reflns_av_sigmaI/netI 0.0351 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 30.01 _reflns_number_total 9123 _reflns_number_gt 8030 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9123 _refine_ls_number_parameters 445 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0806 _refine_ls_wR_factor_gt 0.0775 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.003 _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 0.053067(17) 0.571616(13) 0.575695(11) 0.01970(5) Uani 1 1 d . . . Sb1 Sb 1.075800(17) 0.815392(11) 0.758701(11) 0.02382(5) Uani 1 1 d . . . F1 F 0.90278(17) 0.88348(13) 0.68641(13) 0.0419(4) Uani 1 1 d . . . F2 F 1.07487(18) 0.68170(12) 0.73755(15) 0.0441(4) Uani 1 1 d . . . F3 F 1.2518(2) 0.74755(14) 0.82692(15) 0.0533(5) Uani 1 1 d . . . F4 F 1.0715(2) 0.95120(12) 0.77672(12) 0.0414(4) Uani 1 1 d . . . F5 F 1.19780(18) 0.83835(14) 0.64248(12) 0.0385(4) Uani 1 1 d . . . F6 F 0.9529(3) 0.79062(17) 0.87345(14) 0.0615(6) Uani 1 1 d . . . N11 N -0.2415(2) 0.47568(14) 0.82120(14) 0.0213(4) Uani 1 1 d . . . C12 C -0.1930(2) 0.54871(17) 0.74617(15) 0.0187(4) Uani 1 1 d . . . N13 N -0.0739(2) 0.49872(14) 0.69472(13) 0.0178(3) Uani 1 1 d . . . C14 C -0.0420(2) 0.38755(17) 0.73936(15) 0.0185(4) Uani 1 1 d . . . C15 C 0.0709(2) 0.29848(18) 0.71545(16) 0.0216(4) Uani 1 1 d . . . H15 H 0.1410 0.3078 0.6603 0.026 Uiso 1 1 calc R . . C16 C 0.0761(3) 0.19569(18) 0.77598(17) 0.0252(4) Uani 1 1 d . . . H16 H 0.1521 0.1335 0.7622 0.030 Uiso 1 1 calc R . . C17 C -0.0281(3) 0.18178(18) 0.85679(18) 0.0285(5) Uani 1 1 d . . . H17 H -0.0209 0.1102 0.8963 0.034 Uiso 1 1 calc R . . C18 C -0.1416(3) 0.26926(18) 0.88095(18) 0.0278(5) Uani 1 1 d . . . H18 H -0.2119 0.2597 0.9360 0.033 Uiso 1 1 calc R . . C19 C -0.1464(2) 0.37194(17) 0.81983(16) 0.0206(4) Uani 1 1 d . . . C20 C -0.2642(3) 0.66826(17) 0.72729(16) 0.0228(4) Uani 1 1 d . . . H20A H -0.2324 0.6977 0.7748 0.034 Uiso 1 1 calc R . . H20B H -0.3750 0.6831 0.7337 0.034 Uiso 1 1 calc R . . H20C H -0.2323 0.7031 0.6609 0.034 Uiso 1 1 calc R . . C21 C -0.3382(3) 0.71419(18) 1.02354(15) 0.0236(4) Uani 1 1 d . . . C22 C -0.3907(2) 0.66433(17) 0.96601(15) 0.0217(4) Uani 1 1 d . . . H22 H -0.4742 0.7050 0.9272 0.026 Uiso 1 1 calc R . . C23 C -0.3212(2) 0.55460(18) 0.96500(16) 0.0234(4) Uani 1 1 d . . . C24 C -0.2036(3) 0.49424(19) 1.02696(17) 0.0282(5) Uani 1 1 d . . . H24 H -0.1577 0.4190 1.0285 0.034 Uiso 1 1 calc R . . C25 C -0.1543(3) 0.5436(2) 1.08564(16) 0.0290(5) Uani 1 1 d . . . H25 H -0.0762 0.5016 1.1284 0.035 Uiso 1 1 calc R . . C26 C -0.2183(3) 0.6542(2) 1.08246(16) 0.0271(5) Uani 1 1 d . . . H26 H -0.1803 0.6887 1.1203 0.033 Uiso 1 1 calc R . . C27 C -0.4122(3) 0.83331(19) 1.01956(16) 0.0261(5) Uani 1 1 d . . . N27 N -0.3226(3) 0.89151(19) 1.02730(17) 0.0342(5) Uani 1 1 d . . . H27A H -0.360(4) 0.962(3) 1.023(2) 0.041 Uiso 1 1 d . . . H27B H -0.237(4) 0.866(3) 1.029(2) 0.041 Uiso 1 1 d . . . O27 O -0.5497(2) 0.87252(15) 1.00934(14) 0.0347(4) Uani 1 1 d . . . C28 C -0.3660(3) 0.50337(18) 0.89497(17) 0.0255(5) Uani 1 1 d . . . H28A H -0.3937 0.4362 0.9320 0.031 Uiso 1 1 calc R . . H28B H -0.4562 0.5549 0.8618 0.031 Uiso 1 1 calc R . . N31 N 0.2989(2) 0.73791(16) 0.33894(14) 0.0231(4) Uani 1 1 d . . . C32 C 0.1886(2) 0.73288(18) 0.41266(15) 0.0194(4) Uani 1 1 d . . . N33 N 0.1990(2) 0.63015(15) 0.46114(13) 0.0189(3) Uani 1 1 d . . . C34 C 0.3242(2) 0.56455(17) 0.41710(15) 0.0193(4) Uani 1 1 d . . . C35 C 0.3865(3) 0.45153(18) 0.43968(16) 0.0229(4) Uani 1 1 d . . . H35 H 0.3424 0.4049 0.4908 0.028 Uiso 1 1 calc R . . C36 C 0.5155(3) 0.4104(2) 0.38414(18) 0.0297(5) Uani 1 1 d . . . H36 H 0.5612 0.3336 0.3976 0.036 Uiso 1 1 calc R . . C37 C 0.5808(3) 0.4784(2) 0.30869(18) 0.0341(6) Uani 1 1 d . . . H37 H 0.6704 0.4468 0.2729 0.041 Uiso 1 1 calc R . . C38 C 0.5183(3) 0.5904(2) 0.28481(18) 0.0331(6) Uani 1 1 d . . . H38 H 0.5615 0.6366 0.2328 0.040 Uiso 1 1 calc R . . C39 C 0.3885(2) 0.63216(19) 0.34109(16) 0.0230(4) Uani 1 1 d . . . C40 C 0.0762(3) 0.83131(19) 0.43543(18) 0.0257(5) Uani 1 1 d . . . H40A H 0.0118 0.8690 0.3804 0.039 Uiso 1 1 calc R . . H40B H 0.1292 0.8805 0.4466 0.039 Uiso 1 1 calc R . . H40C H 0.0129 0.8097 0.4944 0.039 Uiso 1 1 calc R . . C41 C 0.5983(2) 0.90918(18) 0.38713(18) 0.0246(4) Uani 1 1 d . . . C42 C 0.5076(2) 0.85011(17) 0.36761(17) 0.0231(4) Uani 1 1 d . . . H42 H 0.5088 0.7801 0.4085 0.028 Uiso 1 1 calc R . . C43 C 0.4166(2) 0.89311(18) 0.28937(17) 0.0250(5) Uani 1 1 d . . . C44 C 0.4191(3) 0.99506(19) 0.22754(19) 0.0309(5) Uani 1 1 d . . . H44 H 0.3577 1.0251 0.1732 0.037 Uiso 1 1 calc R . . C45 C 0.5111(3) 1.0518(2) 0.2458(2) 0.0375(6) Uani 1 1 d . . . H45 H 0.5143 1.1200 0.2029 0.045 Uiso 1 1 calc R . . C46 C 0.5985(3) 1.01055(19) 0.3259(2) 0.0326(6) Uani 1 1 d . . . H46 H 0.6585 1.0515 0.3390 0.039 Uiso 1 1 calc R . . C47 C 0.6963(3) 0.85899(19) 0.47173(18) 0.0260(5) Uani 1 1 d . . . N47 N 0.7194(3) 0.9283(2) 0.5180(2) 0.0384(6) Uani 1 1 d . . . H47A H 0.777(4) 0.905(3) 0.563(3) 0.046 Uiso 1 1 d . . . H47B H 0.679(4) 0.988(3) 0.504(3) 0.046 Uiso 1 1 d . . . O47 O 0.7547(2) 0.75935(13) 0.49553(12) 0.0289(4) Uani 1 1 d . . . C48 C 0.3134(3) 0.8359(2) 0.26549(19) 0.0303(5) Uani 1 1 d . . . H48A H 0.2111 0.8882 0.2564 0.036 Uiso 1 1 calc R . . H48B H 0.3518 0.8155 0.2024 0.036 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 0.01992(8) 0.02559(9) 0.01606(8) -0.00388(6) 0.00214(6) -0.01233(6) Sb1 0.02721(8) 0.01491(7) 0.02943(9) -0.00382(6) -0.00467(6) -0.00600(6) F1 0.0270(8) 0.0301(8) 0.0631(11) -0.0065(7) -0.0138(7) 0.0010(6) F2 0.0315(8) 0.0206(7) 0.0874(13) -0.0192(8) -0.0177(8) -0.0057(6) F3 0.0556(11) 0.0381(9) 0.0687(13) 0.0055(8) -0.0409(10) -0.0156(8) F4 0.0584(11) 0.0243(7) 0.0482(9) -0.0181(7) 0.0039(8) -0.0164(7) F5 0.0348(8) 0.0502(10) 0.0392(9) -0.0220(8) 0.0044(7) -0.0178(7) F6 0.0806(15) 0.0631(13) 0.0415(10) -0.0051(9) 0.0209(10) -0.0387(12) N11 0.0195(8) 0.0151(8) 0.0254(9) -0.0024(7) 0.0069(7) -0.0051(7) C12 0.0185(9) 0.0188(9) 0.0185(9) -0.0024(7) 0.0018(7) -0.0080(7) N13 0.0168(8) 0.0191(8) 0.0175(8) -0.0034(6) 0.0007(6) -0.0063(6) C14 0.0171(9) 0.0184(9) 0.0197(9) -0.0033(8) -0.0002(7) -0.0059(7) C15 0.0188(10) 0.0256(10) 0.0215(10) -0.0096(8) -0.0004(8) -0.0049(8) C16 0.0237(11) 0.0214(10) 0.0301(12) -0.0108(9) -0.0027(9) -0.0011(8) C17 0.0326(12) 0.0151(10) 0.0340(12) -0.0024(9) -0.0010(10) -0.0046(9) C18 0.0274(12) 0.0187(10) 0.0315(12) -0.0017(9) 0.0056(9) -0.0049(9) C19 0.0183(9) 0.0158(9) 0.0243(10) -0.0029(8) 0.0024(8) -0.0032(7) C20 0.0250(10) 0.0165(9) 0.0246(10) -0.0015(8) 0.0019(8) -0.0071(8) C21 0.0223(10) 0.0246(11) 0.0136(9) -0.0005(8) 0.0040(7) 0.0026(8) C22 0.0200(10) 0.0202(10) 0.0158(9) 0.0014(8) 0.0040(7) 0.0003(8) C23 0.0201(10) 0.0204(10) 0.0205(10) 0.0020(8) 0.0091(8) -0.0028(8) C24 0.0235(11) 0.0203(10) 0.0265(11) 0.0032(9) 0.0087(9) 0.0023(8) C25 0.0217(11) 0.0308(12) 0.0187(10) 0.0049(9) 0.0018(8) 0.0045(9) C26 0.0248(11) 0.0320(12) 0.0154(9) -0.0025(9) 0.0022(8) 0.0011(9) C27 0.0285(11) 0.0276(11) 0.0164(10) -0.0093(8) -0.0040(8) 0.0050(9) N27 0.0296(11) 0.0283(11) 0.0406(12) -0.0150(10) -0.0134(9) 0.0087(9) O27 0.0292(9) 0.0329(9) 0.0382(10) -0.0174(8) -0.0098(7) 0.0083(7) C28 0.0218(10) 0.0186(10) 0.0299(11) -0.0031(9) 0.0123(9) -0.0053(8) N31 0.0159(8) 0.0236(9) 0.0254(9) 0.0047(7) -0.0013(7) -0.0080(7) C32 0.0140(9) 0.0240(10) 0.0205(10) -0.0010(8) -0.0016(7) -0.0092(7) N33 0.0148(8) 0.0213(8) 0.0203(8) -0.0031(7) -0.0007(6) -0.0065(7) C34 0.0134(9) 0.0226(10) 0.0193(9) -0.0005(8) -0.0023(7) -0.0047(7) C35 0.0226(10) 0.0237(10) 0.0209(10) -0.0002(8) -0.0072(8) -0.0059(8) C36 0.0260(11) 0.0283(12) 0.0293(12) -0.0059(10) -0.0083(9) 0.0023(9) C37 0.0190(11) 0.0446(15) 0.0280(12) -0.0063(11) 0.0004(9) 0.0039(10) C38 0.0198(11) 0.0438(15) 0.0250(11) 0.0035(10) 0.0041(9) -0.0057(10) C39 0.0148(9) 0.0266(11) 0.0232(10) 0.0022(8) -0.0015(8) -0.0065(8) C40 0.0227(11) 0.0238(11) 0.0301(12) -0.0056(9) -0.0057(9) -0.0047(8) C41 0.0194(10) 0.0184(10) 0.0343(12) -0.0078(9) 0.0090(9) -0.0065(8) C42 0.0169(9) 0.0144(9) 0.0323(11) 0.0005(8) 0.0043(8) -0.0043(7) C43 0.0163(10) 0.0195(10) 0.0314(12) 0.0016(9) 0.0049(8) -0.0036(8) C44 0.0301(12) 0.0205(11) 0.0318(12) 0.0033(9) 0.0059(10) -0.0040(9) C45 0.0434(15) 0.0177(11) 0.0423(15) 0.0014(10) 0.0129(12) -0.0100(10) C46 0.0348(13) 0.0183(10) 0.0441(15) -0.0070(10) 0.0116(11) -0.0134(9) C47 0.0226(11) 0.0259(11) 0.0322(12) -0.0123(9) 0.0111(9) -0.0118(9) N47 0.0267(11) 0.0333(12) 0.0617(17) -0.0285(12) -0.0008(10) -0.0037(9) O47 0.0413(10) 0.0231(8) 0.0235(8) -0.0020(6) -0.0002(7) -0.0149(7) C48 0.0206(11) 0.0287(12) 0.0330(13) 0.0118(10) -0.0039(9) -0.0099(9) _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 N33 2.0995(18) . ? Ag1 N13 2.1025(17) . ? Sb1 F6 1.8630(18) . ? Sb1 F4 1.8656(14) . ? Sb1 F2 1.8706(14) . ? Sb1 F5 1.8710(16) . ? Sb1 F3 1.8713(16) . ? Sb1 F1 1.8802(15) . ? N11 C12 1.359(3) . ? N11 C19 1.388(3) . ? N11 C28 1.470(3) . ? C12 N13 1.330(3) . ? C12 C20 1.480(3) . ? N13 C14 1.392(3) . ? C14 C15 1.398(3) . ? C14 C19 1.401(3) . ? C15 C16 1.391(3) . ? C15 H15 0.9500 . ? C16 C17 1.401(3) . ? C16 H16 0.9500 . ? C17 C18 1.387(3) . ? C17 H17 0.9500 . ? C18 C19 1.393(3) . ? C18 H18 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.390(3) . ? C21 C26 1.393(3) . ? C21 C27 1.501(3) . ? C22 C23 1.398(3) . ? C22 H22 0.9500 . ? C23 C24 1.403(3) . ? C23 C28 1.505(3) . ? C24 C25 1.381(4) . ? C24 H24 0.9500 . ? C25 C26 1.390(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 O27 1.235(3) . ? C27 N27 1.323(4) . ? N27 H27A 0.87(3) . ? N27 H27B 0.76(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? N31 C32 1.357(3) . ? N31 C39 1.385(3) . ? N31 C48 1.459(3) . ? C32 N33 1.329(3) . ? C32 C40 1.477(3) . ? N33 C34 1.399(3) . ? C34 C35 1.392(3) . ? C34 C39 1.394(3) . ? C35 C36 1.382(3) . ? C35 H35 0.9500 . ? C36 C37 1.398(4) . ? C36 H36 0.9500 . ? C37 C38 1.380(4) . ? C37 H37 0.9500 . ? C38 C39 1.395(3) . ? C38 H38 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C46 1.389(3) . ? C41 C42 1.405(3) . ? C41 C47 1.493(4) . ? C42 C43 1.382(3) . ? C42 H42 0.9500 . ? C43 C44 1.403(3) . ? C43 C48 1.507(3) . ? C44 C45 1.383(4) . ? C44 H44 0.9500 . ? C45 C46 1.382(4) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 O47 1.233(3) . ? C47 N47 1.341(3) . ? N47 H47A 0.82(4) . ? N47 H47B 0.75(4) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? 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 N33 Ag1 N13 174.06(7) . . ? F6 Sb1 F4 90.61(8) . . ? F6 Sb1 F2 89.70(9) . . ? F4 Sb1 F2 178.00(7) . . ? F6 Sb1 F5 178.82(8) . . ? F4 Sb1 F5 90.45(7) . . ? F2 Sb1 F5 89.22(8) . . ? F6 Sb1 F3 91.43(10) . . ? F4 Sb1 F3 91.10(8) . . ? F2 Sb1 F3 90.87(7) . . ? F5 Sb1 F3 89.06(9) . . ? F6 Sb1 F1 90.35(9) . . ? F4 Sb1 F1 89.25(8) . . ? F2 Sb1 F1 88.77(7) . . ? F5 Sb1 F1 89.15(8) . . ? F3 Sb1 F1 178.18(9) . . ? C12 N11 C19 108.07(17) . . ? C12 N11 C28 125.53(18) . . ? C19 N11 C28 126.25(18) . . ? N13 C12 N11 111.26(18) . . ? N13 C12 C20 125.53(19) . . ? N11 C12 C20 123.21(18) . . ? C12 N13 C14 106.40(17) . . ? C12 N13 Ag1 127.54(14) . . ? C14 N13 Ag1 125.93(13) . . ? N13 C14 C15 130.41(19) . . ? N13 C14 C19 108.98(17) . . ? C15 C14 C19 120.61(19) . . ? C16 C15 C14 117.1(2) . . ? C16 C15 H15 121.5 . . ? C14 C15 H15 121.5 . . ? C15 C16 C17 121.5(2) . . ? C15 C16 H16 119.2 . . ? C17 C16 H16 119.2 . . ? C18 C17 C16 122.1(2) . . ? C18 C17 H17 119.0 . . ? C16 C17 H17 119.0 . . ? C17 C18 C19 116.1(2) . . ? C17 C18 H18 121.9 . . ? C19 C18 H18 121.9 . . ? N11 C19 C18 132.1(2) . . ? N11 C19 C14 105.29(18) . . ? C18 C19 C14 122.61(19) . . ? C12 C20 H20A 109.5 . . ? C12 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C12 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 120.1(2) . . ? C22 C21 C27 118.6(2) . . ? C26 C21 C27 121.3(2) . . ? C21 C22 C23 120.3(2) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C22 C23 C24 118.9(2) . . ? C22 C23 C28 120.7(2) . . ? C24 C23 C28 120.3(2) . . ? C25 C24 C23 120.4(2) . . ? C25 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? C24 C25 C26 120.4(2) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C25 C26 C21 119.7(2) . . ? C25 C26 H26 120.2 . . ? C21 C26 H26 120.2 . . ? O27 C27 N27 123.2(2) . . ? O27 C27 C21 120.2(2) . . ? N27 C27 C21 116.6(2) . . ? C27 N27 H27A 120(2) . . ? C27 N27 H27B 120(3) . . ? H27A N27 H27B 120(3) . . ? N11 C28 C23 111.29(18) . . ? N11 C28 H28A 109.4 . . ? C23 C28 H28A 109.4 . . ? N11 C28 H28B 109.4 . . ? C23 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C32 N31 C39 107.80(18) . . ? C32 N31 C48 126.2(2) . . ? C39 N31 C48 125.9(2) . . ? N33 C32 N31 111.34(19) . . ? N33 C32 C40 125.83(19) . . ? N31 C32 C40 122.8(2) . . ? C32 N33 C34 106.39(17) . . ? C32 N33 Ag1 128.43(14) . . ? C34 N33 Ag1 125.08(14) . . ? C35 C34 C39 121.2(2) . . ? C35 C34 N33 130.3(2) . . ? C39 C34 N33 108.48(19) . . ? C36 C35 C34 116.8(2) . . ? C36 C35 H35 121.6 . . ? C34 C35 H35 121.6 . . ? C35 C36 C37 121.9(2) . . ? C35 C36 H36 119.0 . . ? C37 C36 H36 119.0 . . ? C38 C37 C36 121.7(2) . . ? C38 C37 H37 119.2 . . ? C36 C37 H37 119.2 . . ? C37 C38 C39 116.5(2) . . ? C37 C38 H38 121.7 . . ? C39 C38 H38 121.7 . . ? N31 C39 C34 105.97(18) . . ? N31 C39 C38 132.1(2) . . ? C34 C39 C38 121.9(2) . . ? C32 C40 H40A 109.5 . . ? C32 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C32 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C46 C41 C42 119.5(2) . . ? C46 C41 C47 121.8(2) . . ? C42 C41 C47 118.7(2) . . ? C43 C42 C41 120.5(2) . . ? C43 C42 H42 119.8 . . ? C41 C42 H42 119.8 . . ? C42 C43 C44 119.4(2) . . ? C42 C43 C48 123.5(2) . . ? C44 C43 C48 117.1(2) . . ? C45 C44 C43 119.9(2) . . ? C45 C44 H44 120.1 . . ? C43 C44 H44 120.1 . . ? C46 C45 C44 120.8(2) . . ? C46 C45 H45 119.6 . . ? C44 C45 H45 119.6 . . ? C45 C46 C41 119.9(2) . . ? C45 C46 H46 120.0 . . ? C41 C46 H46 120.0 . . ? O47 C47 N47 122.5(3) . . ? O47 C47 C41 121.2(2) . . ? N47 C47 C41 116.3(2) . . ? C47 N47 H47A 120(2) . . ? C47 N47 H47B 120(3) . . ? H47A N47 H47B 120(4) . . ? N31 C48 C43 115.0(2) . . ? N31 C48 H48A 108.5 . . ? C43 C48 H48A 108.5 . . ? N31 C48 H48B 108.5 . . ? C43 C48 H48B 108.5 . . ? H48A C48 H48B 107.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C19 N11 C12 N13 1.3(3) . . . . ? C28 N11 C12 N13 177.1(2) . . . . ? C19 N11 C12 C20 -177.6(2) . . . . ? C28 N11 C12 C20 -1.8(3) . . . . ? N11 C12 N13 C14 -0.8(2) . . . . ? C20 C12 N13 C14 178.0(2) . . . . ? N11 C12 N13 Ag1 -176.77(14) . . . . ? C20 C12 N13 Ag1 2.0(3) . . . . ? C12 N13 C14 C15 180.0(2) . . . . ? Ag1 N13 C14 C15 -4.0(3) . . . . ? C12 N13 C14 C19 0.0(2) . . . . ? Ag1 N13 C14 C19 176.09(14) . . . . ? N13 C14 C15 C16 178.7(2) . . . . ? C19 C14 C15 C16 -1.3(3) . . . . ? C14 C15 C16 C17 0.6(3) . . . . ? C15 C16 C17 C18 -0.1(4) . . . . ? C16 C17 C18 C19 0.3(4) . . . . ? C12 N11 C19 C18 177.9(3) . . . . ? C28 N11 C19 C18 2.1(4) . . . . ? C12 N11 C19 C14 -1.2(2) . . . . ? C28 N11 C19 C14 -176.9(2) . . . . ? C17 C18 C19 N11 -179.9(2) . . . . ? C17 C18 C19 C14 -1.0(4) . . . . ? N13 C14 C19 N11 0.7(2) . . . . ? C15 C14 C19 N11 -179.3(2) . . . . ? N13 C14 C19 C18 -178.5(2) . . . . ? C15 C14 C19 C18 1.6(4) . . . . ? C26 C21 C22 C23 -1.6(3) . . . . ? C27 C21 C22 C23 177.68(19) . . . . ? C21 C22 C23 C24 3.5(3) . . . . ? C21 C22 C23 C28 -173.34(19) . . . . ? C22 C23 C24 C25 -2.0(3) . . . . ? C28 C23 C24 C25 174.8(2) . . . . ? C23 C24 C25 C26 -1.4(3) . . . . ? C24 C25 C26 C21 3.4(3) . . . . ? C22 C21 C26 C25 -1.9(3) . . . . ? C27 C21 C26 C25 178.9(2) . . . . ? C22 C21 C27 O27 35.3(3) . . . . ? C26 C21 C27 O27 -145.4(2) . . . . ? C22 C21 C27 N27 -144.6(2) . . . . ? C26 C21 C27 N27 34.7(3) . . . . ? C12 N11 C28 C23 -71.6(3) . . . . ? C19 N11 C28 C23 103.4(2) . . . . ? C22 C23 C28 N11 112.6(2) . . . . ? C24 C23 C28 N11 -64.2(3) . . . . ? C39 N31 C32 N33 -1.4(3) . . . . ? C48 N31 C32 N33 174.0(2) . . . . ? C39 N31 C32 C40 177.0(2) . . . . ? C48 N31 C32 C40 -7.6(3) . . . . ? N31 C32 N33 C34 0.6(2) . . . . ? C40 C32 N33 C34 -177.7(2) . . . . ? N31 C32 N33 Ag1 -175.91(14) . . . . ? C40 C32 N33 Ag1 5.7(3) . . . . ? C32 N33 C34 C35 179.2(2) . . . . ? Ag1 N33 C34 C35 -4.1(3) . . . . ? C32 N33 C34 C39 0.4(2) . . . . ? Ag1 N33 C34 C39 177.09(14) . . . . ? C39 C34 C35 C36 0.9(3) . . . . ? N33 C34 C35 C36 -177.8(2) . . . . ? C34 C35 C36 C37 -0.1(4) . . . . ? C35 C36 C37 C38 -0.9(4) . . . . ? C36 C37 C38 C39 1.2(4) . . . . ? C32 N31 C39 C34 1.6(2) . . . . ? C48 N31 C39 C34 -173.8(2) . . . . ? C32 N31 C39 C38 -177.8(3) . . . . ? C48 N31 C39 C38 6.8(4) . . . . ? C35 C34 C39 N31 179.9(2) . . . . ? N33 C34 C39 N31 -1.2(2) . . . . ? C35 C34 C39 C38 -0.6(4) . . . . ? N33 C34 C39 C38 178.3(2) . . . . ? C37 C38 C39 N31 178.9(3) . . . . ? C37 C38 C39 C34 -0.4(4) . . . . ? C46 C41 C42 C43 -1.3(3) . . . . ? C47 C41 C42 C43 -179.3(2) . . . . ? C41 C42 C43 C44 2.0(3) . . . . ? C41 C42 C43 C48 -178.3(2) . . . . ? C42 C43 C44 C45 -0.6(3) . . . . ? C48 C43 C44 C45 179.7(2) . . . . ? C43 C44 C45 C46 -1.5(4) . . . . ? C44 C45 C46 C41 2.2(4) . . . . ? C42 C41 C46 C45 -0.8(3) . . . . ? C47 C41 C46 C45 177.1(2) . . . . ? C46 C41 C47 O47 -144.2(2) . . . . ? C42 C41 C47 O47 33.7(3) . . . . ? C46 C41 C47 N47 34.3(3) . . . . ? C42 C41 C47 N47 -147.8(2) . . . . ? C32 N31 C48 C43 94.5(3) . . . . ? C39 N31 C48 C43 -90.9(3) . . . . ? C42 C43 C48 N31 8.3(3) . . . . ? C44 C43 C48 N31 -172.0(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N27 H27A O27 0.87(3) 2.04(3) 2.907(3) 171(3) 2_477 N47 H47A F1 0.82(4) 2.15(4) 2.959(3) 165(3) . _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 30.01 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.242 _refine_diff_density_min -0.497 _refine_diff_density_rms 0.107 #END